# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2259072'
loop_
_audit_author_name
_audit_author_address
' Bo Zhang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-04-26 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2023-03-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'N O3, O3 Sb Te'
_chemical_formula_sum            'N O6 Sb Te'
_chemical_formula_weight         359.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Te Sb O N '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   7.6159(15)
_cell_length_b                   8.6763(13)
_cell_length_c                   7.9574(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     525.81(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    989
_cell_measurement_temperature    296.32(10)
_cell_measurement_theta_max      28.9040
_cell_measurement_theta_min      3.4850
_shelx_estimated_absorpt_T_max   0.523
_shelx_estimated_absorpt_T_min   0.148
_exptl_absorpt_coefficient_mu    10.646
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -8 -7 0.0995
-8 -6 -5 0.0929
-9 -6 -2 0.0733
9 -6 0 0.0572
10 4 -2 0.0630
-8 -9 1 0.0535
0 -12 1 0.0384
7 3 -8 0.1018
2 9 -8 0.0906
-4 11 3 0.0494
4 -11 2 0.0420
-1 -4 -11 0.1288
-1 12 3 0.0577
-10 4 -1 0.0692
-1 12 1 0.0380
-11 1 2 0.0688
1 12 0 0.0397
-9 2 5 0.0744
1 12 -1 0.0340
4 -11 -1 0.0356
-2 12 0 0.0330
3 10 -6 0.0740
1 -12 1 0.0358
-5 8 6 0.0726
-1 -2 11 0.1309
-4 11 -1 0.0377

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.4926 -7.9015 -7.1888 0.4420 0.7250 -0.5282
-8.2454 -5.5521 -5.0960 0.2265 0.9495 -0.2173
-8.9869 -6.3937 -1.8507 -0.0777 0.9692 -0.2336
9.3694 -5.9875 0.3823 0.0517 -0.6695 -0.7410
9.9889 4.0104 -1.8416 0.3835 -0.9235 -0.0093
-7.6056 -8.5244 1.2561 -0.3499 0.8401 -0.4145
-0.1851 -12.1835 1.0764 -0.2533 0.2930 -0.9220
6.9173 3.4324 -7.9733 0.8531 -0.5217 -0.0094
1.5182 8.7271 -7.6941 0.8039 -0.1911 0.5633
-3.6854 11.0144 3.0612 -0.1864 -0.0130 0.9824
3.9408 -11.1613 2.0937 -0.2567 -0.1085 -0.9604
-0.6422 -3.6687 -10.6944 0.8662 0.3591 -0.3476
-1.1268 11.6301 3.3278 -0.1573 -0.2542 0.9543
-10.1730 3.8716 -0.7109 -0.0644 0.7973 0.6002
-1.3840 12.0562 1.3516 0.0146 -0.2030 0.9791
-10.5342 0.7202 2.0912 -0.3535 0.8497 0.3913
1.2234 12.1624 0.1249 0.1671 -0.4061 0.8984
-9.4836 1.5628 5.0678 -0.5819 0.6789 0.4479
0.5424 12.1521 -1.2252 0.2719 -0.3201 0.9075
3.5788 -11.4904 -1.0794 0.0071 -0.0057 -1.0000
-2.1430 11.9884 -0.4801 0.1590 -0.0992 0.9823
3.4396 9.7204 -5.7766 0.6841 -0.4196 0.5966
1.2065 -12.0593 1.4707 -0.2617 0.1620 -0.9515
-5.2314 8.2276 6.2764 -0.5270 0.1244 0.8407
-1.1516 -1.7141 11.0445 -0.9968 -0.0794 -0.0088
-3.7653 11.4383 -0.7931 0.1509 0.0605 0.9867

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1689
_diffrn_reflns_point_group_measured_fraction_full 0.766
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.051
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.32(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  15.00   1.00    1.00    --  -10.61 -77.00  30.00   47
  2  ω    -10.00  71.00   1.00    1.00    --   11.00  38.00  90.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0172799000
_diffrn_orient_matrix_UB_12      0.0128878000
_diffrn_orient_matrix_UB_13      -0.0864520000
_diffrn_orient_matrix_UB_21      -0.0862998000
_diffrn_orient_matrix_UB_22      -0.0245022000
_diffrn_orient_matrix_UB_23      -0.0199866000
_diffrn_orient_matrix_UB_31      -0.0303100000
_diffrn_orient_matrix_UB_32      0.0768368000
_diffrn_orient_matrix_UB_33      0.0079634000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.380
_reflns_Friedel_fraction_full    0.492
_reflns_Friedel_fraction_max     0.440
_reflns_number_gt                777
_reflns_number_total             842
_reflns_odcompleteness_completeness 98.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.161
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.322
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.11(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         842
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.027
_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)+(0.0449P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
N1 N 0.6438(18) 0.5254(18) 0.7997(19) 0.021(3) Uani 1 1 d . . . . .
O4 O 0.6756(18) 0.6677(12) 0.7750(15) 0.025(3) Uani 1 1 d . . . . .
O5 O 0.5405(16) 0.4575(14) 0.7026(17) 0.027(3) Uani 1 1 d . . . . .
O6 O 0.7140(18) 0.4553(14) 0.9174(17) 0.031(3) Uani 1 1 d . . . . .
O1 O 0.1479(15) 0.8056(13) 0.1476(13) 0.013(2) Uani 1 1 d . . . . .
Sb1 Sb 0.39100(13) 0.85541(11) 0.08411(16) 0.0149(3) Uani 1 1 d . . . . .
Te1 Te 0.54048(14) 0.75785(10) 0.49893(18) 0.0128(3) Uani 1 1 d . . . . .
O2 O 0.4340(18) 0.8801(13) 0.3258(14) 0.020(3) Uani 1 1 d . . . . .
O3 O 0.6830(14) 0.9245(10) 0.5704(16) 0.018(2) 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
N1 O4 1.273(17) . ?
N1 O5 1.250(18) . ?
N1 O6 1.238(19) . ?
O1 Sb1 1.967(11) . ?
O1 Te1 1.905(11) 4_554 ?
Sb1 O2 1.963(12) . ?
Sb1 O3 1.994(9) 2_674 ?
Te1 O2 1.918(11) . ?
Te1 O3 1.895(10) . ?

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
O5 N1 O4 118.8(13) . . ?
O6 N1 O4 120.7(14) . . ?
O6 N1 O5 120.5(14) . . ?
Te1 O1 Sb1 126.7(6) 4_554 . ?
O1 Sb1 O3 87.6(5) . 2_674 ?
O2 Sb1 O1 86.0(5) . . ?
O2 Sb1 O3 89.8(5) . 2_674 ?
O1 Te1 O2 90.4(5) 4 . ?
O3 Te1 O1 94.5(5) . 4 ?
O3 Te1 O2 92.1(5) . . ?
Te1 O2 Sb1 135.6(6) . . ?
Te1 O3 Sb1 125.8(6) . 2_675 ?

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 Te1 O3 Sb1 -51.7(8) 4 . . 2_675 ?
O2 Te1 O3 Sb1 38.9(8) . . . 2_675 ?

_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 3.584
_oxdiff_exptl_absorpt_empirical_full_min 0.525
