# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_AgTeO2F
_database_code_depnum_ccdc_archive 'CCDC 2214235'
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             
;
2022-10-20 deposited with the CCDC.	2023-01-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-11
_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         'Ag F O2 Te'
_chemical_formula_sum            'Ag F O2 Te'
_chemical_formula_weight         286.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag Te O F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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      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                   8.7523(14)
_cell_length_b                   6.3759(9)
_cell_length_c                   5.4505(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.396(14)
_cell_angle_gamma                90
_cell_volume                     304.07(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1122
_cell_measurement_temperature    292.38(10)
_cell_measurement_theta_max      28.1540
_cell_measurement_theta_min      3.9110
_shelx_estimated_absorpt_T_max   0.300
_shelx_estimated_absorpt_T_min   0.163
_exptl_absorpt_coefficient_mu    15.834
_exptl_absorpt_correction_T_max  0.378
_exptl_absorpt_correction_T_min  0.193
_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    6.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 5 0.0529
9 3 -5 0.0630
-3 -8 3 0.0532
12 2 -2 0.0495
8 5 -3 0.0707
-6 -8 1 0.0534
12 0 0 0.0421
-5 -8 -1 0.0539
11 4 1 0.0491
-9 -6 -1 0.0580
-5 -7 -4 0.0599
12 0 3 0.0417
0 -7 -5 0.0609
8 3 5 0.0711
3 -5 -6 0.0622
6 1 7 0.0762
7 -1 -6 0.0644
5 -4 6 0.0561
-10 5 0 0.0388
12 1 0 0.0401
10 -3 4 0.0463

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
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
0.2974 -7.0432 4.7635 -0.0690 0.8567 0.5111
9.2304 2.7836 -4.6407 0.0724 -0.9167 0.3930
-2.9942 -7.8717 3.2513 -0.3631 0.8729 0.3259
11.5716 1.9536 -2.2447 0.2976 -0.7193 0.6278
8.4952 5.4933 -3.1195 0.3761 -0.9065 0.1918
-6.4579 -7.5871 0.9946 -0.6494 0.7587 0.0516
12.3255 -0.4007 -0.1060 0.3431 -0.4031 0.8484
-5.1280 -8.0081 -1.3436 -0.8447 0.5163 0.1410
10.6182 4.1505 1.4847 0.7534 -0.4617 0.4682
-8.8023 -6.0022 -1.4981 -0.8297 0.5079 -0.2315
-5.1515 -6.9034 -3.6573 -0.9716 0.2322 0.0451
11.5542 -0.2920 2.5080 0.5579 -0.1349 0.8188
-0.0821 -6.8056 -5.0230 -0.9287 -0.0747 0.3632
7.5474 3.0854 5.3593 0.9255 0.0730 0.3718
2.8216 -5.4024 -5.9292 -0.8196 -0.3414 0.4600
5.7010 1.3757 6.6213 0.8588 0.3558 0.3687
6.7408 -1.4262 -6.4170 -0.4599 -0.7539 0.4692
5.1603 -4.1534 5.9272 0.3889 0.6331 0.6693
-10.1996 5.0215 -0.4288 0.0029 0.0088 -1.0000
12.2673 0.9501 -0.2458 0.4246 -0.4938 0.7588
9.8535 -2.6631 3.8762 0.4582 0.1920 0.8679

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.328
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.38(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_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    -62.00  30.00   1.00    1.00    --    8.96 -57.00-150.00   92
  2  ω    -16.00  60.00   1.00    1.00    --    8.96  57.00 150.00   76
  3  ω    -15.00  75.00   1.00    1.00    --    8.96  57.00   0.00   90
;
_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      0.0308970000
_diffrn_orient_matrix_UB_12      0.0708721000
_diffrn_orient_matrix_UB_13      0.0883684000
_diffrn_orient_matrix_UB_21      -0.0337958000
_diffrn_orient_matrix_UB_22      -0.0587777000
_diffrn_orient_matrix_UB_23      0.0950518000
_diffrn_orient_matrix_UB_31      0.0669050000
_diffrn_orient_matrix_UB_32      -0.0622987000
_diffrn_orient_matrix_UB_33      0.0110149000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                497
_reflns_number_total             561
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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         0.771
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.0076(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         561
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.018
_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)+(0.0164P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_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
Ag1 Ag 0.58831(7) 0.93977(8) 0.22399(10) 0.0243(2) Uani 1 1 d . . . . .
F1 F 0.8930(5) 0.6729(5) 0.4845(7) 0.0267(9) Uani 1 1 d . U . . .
O1 O 0.6435(5) 0.5872(6) 0.1709(8) 0.0174(10) Uani 1 1 d . . . . .
Te1 Te 0.82390(5) 0.45104(6) 0.23894(7) 0.01284(19) Uani 1 1 d . . . . .
O2 O 0.7433(6) 0.3004(6) 0.5032(8) 0.0226(11) 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
Ag1 0.0241(4) 0.0270(3) 0.0218(3) -0.0008(2) 0.0027(3) 0.0060(2)
F1 0.0258(17) 0.0264(15) 0.0276(16) -0.0076(13) -0.0016(14) 0.0021(13)
O1 0.011(3) 0.018(2) 0.024(3) 0.0048(19) -0.002(2) 0.0043(18)
Te1 0.0118(3) 0.0136(3) 0.0131(3) 0.00046(16) -0.00013(18) 0.00048(16)
O2 0.021(3) 0.029(2) 0.018(2) 0.009(2) 0.006(2) 0.005(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 Ag1 2.9593(12) 3_675 ?
Ag1 O1 2.319(4) . ?
Ag1 O1 2.320(5) 2_655 ?
Ag1 O1 2.478(5) 4_576 ?
Ag1 O2 2.472(4) 4_575 ?
F1 Te1 2.029(4) . ?
O1 Te1 1.832(4) . ?
Te1 O2 1.882(4) . ?
Te1 O2 2.162(4) 4_565 ?

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 Ag1 Ag1 69.90(12) 2_655 3_675 ?
O1 Ag1 Ag1 104.76(12) . 3_675 ?
O1 Ag1 Ag1 156.14(11) 4_576 3_675 ?
O1 Ag1 O1 91.10(14) . 4_576 ?
O1 Ag1 O1 127.55(13) . 2_655 ?
O1 Ag1 O1 86.33(16) 2_655 4_576 ?
O1 Ag1 O2 110.02(15) 2_655 4_575 ?
O1 Ag1 O2 118.06(15) . 4_575 ?
O2 Ag1 Ag1 72.93(12) 4_575 3_675 ?
O2 Ag1 O1 115.40(15) 4_575 4_576 ?
Ag1 O1 Ag1 93.67(16) 2_645 4_575 ?
Ag1 O1 Ag1 98.85(15) . 4_575 ?
Ag1 O1 Ag1 100.13(17) . 2_645 ?
Te1 O1 Ag1 108.2(2) . 4_575 ?
Te1 O1 Ag1 128.0(2) . . ?
Te1 O1 Ag1 120.8(2) . 2_645 ?
F1 Te1 O2 175.15(16) . 4_565 ?
O1 Te1 F1 92.56(17) . . ?
O1 Te1 O2 93.4(2) . . ?
O1 Te1 O2 87.94(19) . 4_565 ?
O2 Te1 F1 87.81(18) . . ?
O2 Te1 O2 87.34(10) . 4_565 ?
Te1 O2 Ag1 112.49(18) 4_566 4_576 ?
Te1 O2 Ag1 104.54(16) . 4_576 ?
Te1 O2 Te1 135.2(2) . 4_566 ?

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
Ag1 O1 Te1 F1 -113.7(2) 2_645 . . . ?
Ag1 O1 Te1 F1 140.35(18) 4_575 . . . ?
Ag1 O1 Te1 F1 22.8(3) . . . . ?
Ag1 O1 Te1 O2 110.8(3) . . . . ?
Ag1 O1 Te1 O2 -162.0(3) . . . 4_565 ?
Ag1 O1 Te1 O2 -131.7(2) 4_575 . . . ?
Ag1 O1 Te1 O2 61.5(2) 2_645 . . 4_565 ?
Ag1 O1 Te1 O2 -44.48(19) 4_575 . . 4_565 ?
Ag1 O1 Te1 O2 -25.7(3) 2_645 . . . ?
F1 Te1 O2 Ag1 50.11(19) . . . 4_576 ?
F1 Te1 O2 Te1 -95.3(3) . . . 4_566 ?
O1 Te1 O2 Ag1 -42.3(2) . . . 4_576 ?
O1 Te1 O2 Te1 172.3(3) . . . 4_566 ?
O2 Te1 O2 Ag1 -130.10(7) 4_565 . . 4_576 ?
O2 Te1 O2 Te1 84.5(4) 4_565 . . 4_566 ?

_shelx_res_file                  
;
TITL 1_a.res in P2(1)/c
    1.res
    created by SHELXL-2016/6 at 18:02:12 on 11-Jun-2022
REM Old TITL 1 in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.051, Rweak 0.055, Alpha 0.015, Orientation as input
REM Formula found by SHELXT: F1 Ag Te
CELL 0.71073 8.7523 6.3759 5.4505 90 91.396 90
ZERR 4 0.0014 0.0009 0.0008 0 0.014 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC Ag F O Te
UNIT 4 4 8 4
ISOR 0.001 0.002 F1

L.S. 48
PLAN  6
SIZE 0.1 0.15 0.18
TEMP 19
CONF
list 4
MORE -1
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.016400
EXTI    0.007594
FVAR       0.43446
AG1   1    0.588309    0.939773    0.223989    11.00000    0.02407    0.02698 =
         0.02182   -0.00085    0.00266    0.00601
F1    2    0.892955    0.672890    0.484534    11.00000    0.02584    0.02639 =
         0.02762   -0.00763   -0.00157    0.00208
O1    3    0.643471    0.587189    0.170893    11.00000    0.01086    0.01757 =
         0.02358    0.00481   -0.00247    0.00430
TE1   4    0.823905    0.451041    0.238942    11.00000    0.01183    0.01361 =
         0.01305    0.00046   -0.00013    0.00048
O2    3    0.743340    0.300446    0.503227    11.00000    0.02112    0.02881 =
         0.01819    0.00925    0.00638    0.00476
HKLF 4




REM  1_a.res in P2(1)/c
REM R1 =  0.0223 for     497 Fo > 4sig(Fo)  and  0.0267 for all     561 data
REM     47 parameters refined using      6 restraints

END

WGHT      0.0164      0.0000

REM Highest difference peak  0.771,  deepest hole -1.008,  1-sigma level  0.226
Q1    1   0.6974  0.4396  0.6270  11.00000  0.05    0.77
Q2    1   0.5954  0.7955  0.2870  11.00000  0.05    0.76
Q3    1   0.7970  0.4600  0.0065  11.00000  0.05    0.73
Q4    1   0.9309  0.4660  0.2216  11.00000  0.05    0.72
Q5    1   0.8051  0.6548  0.7324  11.00000  0.05    0.69
Q6    1   0.8965  0.7963  0.4653  11.00000  0.05    0.69
;
_shelx_res_checksum              73905
_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 2.049
_oxdiff_exptl_absorpt_empirical_full_min 0.700
####################################################################### 
# 
# 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_Ag2TeO2F2
_database_code_depnum_ccdc_archive 'CCDC 2214236'
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             
;
2022-10-20 deposited with the CCDC.	2023-01-03 downloaded from the CCDC.
;
_audit_creation_date             2022-10-19
_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         'Ag2 F2 O2 Te'
_chemical_formula_sum            'Ag2 F2 O2 Te'
_chemical_formula_weight         413.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Rb Te Ag O F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.6642(13)
_cell_length_b                   6.8862(5)
_cell_length_c                   16.5328(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1783.3(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2644
_cell_measurement_temperature    293.39(10)
_cell_measurement_theta_max      30.0040
_cell_measurement_theta_min      2.4130
_shelx_estimated_absorpt_T_max   0.343
_shelx_estimated_absorpt_T_min   0.122
_exptl_absorpt_coefficient_mu    15.116
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.555
_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    6.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -7 -10 0.0979
20 1 10 0.0614
13 -1 19 0.0499
-1 3 -22 0.0491
0 -3 22 0.0431
4 0 -23 0.0455
6 2 -22 0.0514
-7 -3 20 0.0470
19 2 -12 0.0603
-20 1 9 0.0630
-13 -7 -9 0.0899
22 1 4 0.0637
-21 2 -8 0.0567
-20 1 -9 0.0528
19 -5 3 0.0679
-13 3 -18 0.0573
-8 1 -22 0.0427
-8 0 -22 0.0414
7 -3 21 0.0420
-2 1 -23 0.0397
0 -3 -22 0.0677
7 8 13 0.0808
12 1 -19 0.0539
-13 -8 -2 0.0948
-12 -1 19 0.0539
14 -2 -17 0.0609
-19 -5 4 0.0771
-21 0 6 0.0555

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
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
12.4429 -6.9711 -9.5391 0.4535 -0.6562 0.6031
19.7689 0.8840 10.1617 0.6424 -0.4935 -0.5864
12.9685 -1.4291 18.5511 0.8692 -0.0229 -0.4939
-0.5669 2.6565 -22.4055 -0.7846 -0.5396 0.3054
0.0335 -3.3051 21.9097 0.8010 0.5511 -0.2340
3.7926 0.0077 -22.9582 -0.5374 -0.7005 0.4696
6.2021 2.2060 -21.7243 -0.5921 -0.7725 0.2294
-7.4514 -3.4544 20.3009 0.6063 0.7914 -0.0781
18.5939 1.6243 -11.9236 -0.0249 -0.9919 -0.1248
-20.3008 1.2705 8.6168 -0.2849 0.9585 -0.0091
-13.0260 -6.8554 -9.1583 -0.0909 0.3006 0.9494
21.5694 1.2357 3.9768 0.4921 -0.7132 -0.4993
-20.5578 1.6423 -7.5253 -0.7488 0.5728 0.3334
-20.4029 0.5179 -8.8171 -0.7089 0.5419 0.4515
19.2804 -4.5042 3.4636 0.7939 -0.6080 0.0089
-12.6945 2.8477 -17.8028 -0.9333 0.0229 0.3583
-7.6274 1.4613 -21.5904 -0.8384 -0.2502 0.4843
-8.1210 -0.0785 -21.6769 -0.7534 -0.2252 0.6178
7.1306 -2.5884 21.1643 0.8878 0.2647 -0.3764
-1.5599 1.3494 -23.0206 -0.7394 -0.5103 0.4392
-0.0310 -3.1452 -22.0585 -0.3950 -0.5184 0.7585
6.8625 7.6002 12.5970 0.0038 0.0084 -1.0000
12.4947 1.3916 -18.9101 -0.3293 -0.9337 0.1408
-12.6839 -7.8871 -2.4118 0.1637 0.4580 0.8737
-12.4947 -1.3916 18.9101 0.3293 0.9337 -0.1408
14.1205 -2.1402 -17.1581 -0.0227 -0.9316 0.3629
-18.7274 -4.7881 4.4689 0.0223 0.8331 0.5526
-21.1971 0.0055 6.4856 -0.2812 0.9471 0.1546

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0339
_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       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4679
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.490
_diffrn_reflns_theta_max         24.490
_diffrn_reflns_theta_min         2.464
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.39(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_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      4.00  60.00   1.00    2.21    --  -11.99  38.00 150.00   56
  2  ω    -57.00  16.00   1.00    2.21    --   12.46   0.00 -30.00   73
;
_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      0.0214889000
_diffrn_orient_matrix_UB_12      -0.0635551000
_diffrn_orient_matrix_UB_13      0.0269371000
_diffrn_orient_matrix_UB_21      -0.0372305000
_diffrn_orient_matrix_UB_22      -0.0056477000
_diffrn_orient_matrix_UB_23      0.0243578000
_diffrn_orient_matrix_UB_31      -0.0143063000
_diffrn_orient_matrix_UB_32      -0.0807860000
_diffrn_orient_matrix_UB_33      -0.0228459000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1280
_reflns_number_total             1476
_reflns_odcompleteness_completeness 99.87
_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         2.164
_refine_diff_density_min         -2.069
_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       0.00079(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1476
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.062
_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)+(0.0307P)²+20.7618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.0002 and sigma for terminal atoms of 0.0004
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
;
_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
Ag1 Ag 0.28941(8) 0.46948(13) 0.12621(5) 0.0458(3) Uani 1 1 d . . . . .
F1 F 0.3153(4) 1.0613(9) 0.2822(4) 0.0314(13) Uani 1 1 d . U . . .
O1 O 0.3275(4) 0.7635(10) 0.1786(4) 0.0244(16) Uani 1 1 d . U . . .
Te1 Te 0.33341(4) 0.76456(9) 0.29034(4) 0.0142(2) Uani 1 1 d . . . . .
Ag2 Ag 0.53453(6) 0.66378(13) 0.22530(6) 0.0391(3) Uani 1 1 d . . . . .
F2 F 0.3689(4) 0.4831(9) 0.2837(4) 0.0325(14) Uani 1 1 d . U . . .
O2 O 0.4481(4) 0.8324(10) 0.3023(4) 0.0218(16) Uani 1 1 d . . . . .
Te2 Te 0.65359(4) 0.71309(9) 0.54640(4) 0.0159(2) Uani 1 1 d . . . . .
Ag3 Ag 0.49022(7) 0.85211(14) 0.43475(6) 0.0396(3) Uani 1 1 d . . . . .
F3 F 0.6765(4) 1.0023(9) 0.5322(4) 0.0317(14) Uani 1 1 d . U . . .
O3 O 0.5412(4) 0.7806(10) 0.5686(4) 0.0259(17) Uani 1 1 d . . . . .
Ag4 Ag 0.56557(6) 0.43261(14) 0.39275(5) 0.0357(3) Uani 1 1 d . . . . .
F4 F 0.6175(4) 0.4301(9) 0.5469(4) 0.0372(15) Uani 1 1 d . U . . .
O4 O 0.6464(5) 0.7000(11) 0.4349(4) 0.0287(18) 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
Ag1 0.0801(9) 0.0269(5) 0.0304(5) -0.0119(4) 0.0148(5) -0.0117(5)
F1 0.0314(13) 0.0314(13) 0.0314(13) 0.00000(10) -0.00001(10) 0.00001(10)
O1 0.0244(16) 0.0244(16) 0.0243(16) 0.0000(2) 0.0000(2) 0.0000(2)
Te1 0.0158(4) 0.0119(3) 0.0150(4) -0.0012(2) 0.0017(2) -0.0009(2)
Ag2 0.0343(6) 0.0315(5) 0.0515(6) -0.0085(4) 0.0157(4) 0.0103(4)
F2 0.0326(14) 0.0325(14) 0.0326(14) 0.0000(2) 0.0000(2) 0.0000(2)
O2 0.018(4) 0.021(4) 0.026(4) -0.007(3) 0.005(3) 0.002(3)
Te2 0.0178(4) 0.0146(4) 0.0153(4) -0.0002(2) -0.0022(2) -0.0008(3)
Ag3 0.0460(6) 0.0361(6) 0.0368(5) -0.0036(4) -0.0234(4) 0.0078(4)
F3 0.0317(15) 0.0316(14) 0.0317(14) 0.0000(2) 0.0000(2) 0.0000(2)
O3 0.019(4) 0.027(4) 0.031(4) 0.003(3) 0.001(3) 0.003(3)
Ag4 0.0357(6) 0.0417(6) 0.0297(5) -0.0119(4) 0.0063(4) -0.0136(4)
F4 0.0373(15) 0.0372(15) 0.0372(15) 0.0000(2) 0.0000(2) 0.0000(2)
O4 0.040(5) 0.029(4) 0.017(4) 0.003(3) 0.000(3) -0.013(4)

_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 O1 2.282(7) . ?
Ag1 O1 2.473(7) 8_655 ?
Ag1 O4 2.340(7) 3_645 ?
F1 Te1 2.068(6) . ?
F1 Ag2 2.458(6) 3_655 ?
O1 Te1 1.850(7) . ?
O1 Ag4 2.356(7) 3_655 ?
Te1 F2 2.019(6) . ?
Te1 O2 1.866(7) . ?
Ag2 O2 2.343(7) 3_645 ?
Ag2 O2 2.191(6) . ?
Ag2 Ag4 3.1136(13) 3_655 ?
Ag2 Ag4 3.2303(14) . ?
O2 Ag3 2.292(7) . ?
Te2 Ag3 3.2974(11) . ?
Te2 F3 2.037(6) . ?
Te2 O3 1.858(7) . ?
Te2 F4 2.029(7) . ?
Te2 O4 1.849(7) . ?
Ag3 Ag3 2.9829(18) 5_676 ?
Ag3 O3 2.577(7) 5_676 ?
Ag3 O3 2.404(7) . ?
Ag3 Ag4 3.1968(14) . ?
O3 Ag4 2.315(7) 5_666 ?
Ag4 O4 2.341(7) . ?

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 Ag1 O1 124.7(3) . 8_655 ?
O1 Ag1 O4 139.0(3) . 3_645 ?
O4 Ag1 O1 90.9(3) 3_645 8_655 ?
Te1 F1 Ag2 99.0(2) . 3_655 ?
Ag1 O1 Ag1 100.5(3) . 8_665 ?
Ag1 O1 Ag4 115.7(3) . 3_655 ?
Te1 O1 Ag1 112.6(3) . 8_665 ?
Te1 O1 Ag1 113.3(3) . . ?
Te1 O1 Ag4 117.6(3) . 3_655 ?
Ag4 O1 Ag1 93.9(2) 3_655 8_665 ?
O1 Te1 F1 86.1(3) . . ?
O1 Te1 F2 87.5(3) . . ?
O1 Te1 O2 98.9(3) . . ?
F2 Te1 F1 169.4(3) . . ?
O2 Te1 F1 83.8(3) . . ?
O2 Te1 F2 88.9(3) . . ?
F1 Ag2 Ag4 128.36(14) 3_645 3_655 ?
F1 Ag2 Ag4 76.00(14) 3_645 . ?
O2 Ag2 F1 66.4(2) 3_645 3_645 ?
O2 Ag2 F1 140.6(2) . 3_645 ?
O2 Ag2 O2 134.5(2) . 3_645 ?
O2 Ag2 Ag4 81.75(18) . . ?
O2 Ag2 Ag4 74.79(18) . 3_655 ?
O2 Ag2 Ag4 70.68(16) 3_645 . ?
O2 Ag2 Ag4 121.05(17) 3_645 3_655 ?
Ag4 Ag2 Ag4 154.96(3) 3_655 . ?
Te1 O2 Ag2 113.6(3) . . ?
Te1 O2 Ag2 109.6(3) . 3_655 ?
Te1 O2 Ag3 113.1(3) . . ?
Ag2 O2 Ag2 109.4(3) . 3_655 ?
Ag2 O2 Ag3 114.1(3) . . ?
Ag3 O2 Ag2 95.4(2) . 3_655 ?
F3 Te2 Ag3 77.80(17) . . ?
O3 Te2 Ag3 45.8(2) . . ?
O3 Te2 F3 86.9(3) . . ?
O3 Te2 F4 88.6(3) . . ?
F4 Te2 Ag3 93.73(19) . . ?
F4 Te2 F3 171.3(2) . . ?
O4 Te2 Ag3 53.7(2) . . ?
O4 Te2 F3 86.8(3) . . ?
O4 Te2 O3 98.7(3) . . ?
O4 Te2 F4 86.6(3) . . ?
O2 Ag3 Te2 137.85(17) . . ?
O2 Ag3 Ag3 139.59(18) . 5_676 ?
O2 Ag3 O3 89.0(2) . 5_676 ?
O2 Ag3 O3 164.5(3) . . ?
O2 Ag3 Ag4 81.09(17) . . ?
Ag3 Ag3 Te2 73.36(3) 5_676 . ?
Ag3 Ag3 Ag4 137.41(5) 5_676 . ?
O3 Ag3 Te2 116.43(16) 5_676 . ?
O3 Ag3 Te2 33.63(16) . . ?
O3 Ag3 Ag3 55.92(17) . 5_676 ?
O3 Ag3 Ag3 50.59(16) 5_676 5_676 ?
O3 Ag3 O3 106.5(2) . 5_676 ?
O3 Ag3 Ag4 83.82(17) . . ?
O3 Ag3 Ag4 162.28(16) 5_676 . ?
Ag4 Ag3 Te2 64.70(3) . . ?
Te2 O3 Ag3 115.0(3) . 5_676 ?
Te2 O3 Ag3 100.6(3) . . ?
Te2 O3 Ag4 125.5(4) . 5_666 ?
Ag3 O3 Ag3 73.5(2) . 5_676 ?
Ag4 O3 Ag3 98.3(3) 5_666 . ?
Ag4 O3 Ag3 119.4(3) 5_666 5_676 ?
O1 Ag4 Ag2 85.50(17) 3_645 . ?
O1 Ag4 Ag2 75.53(17) 3_645 3_645 ?
O1 Ag4 Ag3 144.86(17) 3_645 . ?
Ag2 Ag4 Ag2 71.34(2) 3_645 . ?
Ag2 Ag4 Ag3 119.17(4) 3_645 . ?
Ag3 Ag4 Ag2 71.65(3) . . ?
O3 Ag4 O1 109.7(2) 5_666 3_645 ?
O3 Ag4 Ag2 55.39(18) 5_666 3_645 ?
O3 Ag4 Ag2 116.12(18) 5_666 . ?
O3 Ag4 Ag3 104.27(18) 5_666 . ?
O3 Ag4 O4 143.8(3) 5_666 . ?
O4 Ag4 O1 98.8(3) . 3_645 ?
O4 Ag4 Ag2 157.92(17) . 3_645 ?
O4 Ag4 Ag2 87.06(17) . . ?
O4 Ag4 Ag3 54.8(2) . . ?
Ag1 O4 Ag4 136.7(3) 3_655 . ?
Te2 O4 Ag1 111.4(3) . 3_655 ?
Te2 O4 Ag4 111.6(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
Ag1 O1 Te1 F1 -43.8(3) 8_665 . . . ?
Ag1 O1 Te1 F1 -157.0(3) . . . . ?
Ag1 O1 Te1 F2 31.4(3) . . . . ?
Ag1 O1 Te1 F2 144.7(3) 8_665 . . . ?
Ag1 O1 Te1 O2 -126.8(3) 8_665 . . . ?
Ag1 O1 Te1 O2 119.9(3) . . . . ?
F1 Te1 O2 Ag2 -132.4(4) . . . . ?
F1 Te1 O2 Ag2 -9.8(3) . . . 3_655 ?
F1 Te1 O2 Ag3 95.4(3) . . . . ?
O1 Te1 O2 Ag2 75.3(3) . . . 3_655 ?
O1 Te1 O2 Ag2 -47.3(4) . . . . ?
O1 Te1 O2 Ag3 -179.6(3) . . . . ?
F2 Te1 O2 Ag2 162.6(3) . . . 3_655 ?
F2 Te1 O2 Ag2 39.9(3) . . . . ?
F2 Te1 O2 Ag3 -92.3(3) . . . . ?
Ag3 Te2 O3 Ag3 -76.6(3) . . . 5_676 ?
Ag3 Te2 O3 Ag4 108.3(5) . . . 5_666 ?
Ag3 Te2 O4 Ag1 96.0(4) . . . 3_655 ?
Ag3 Te2 O4 Ag4 -79.2(3) . . . . ?
F3 Te2 O3 Ag3 -0.6(3) . . . 5_676 ?
F3 Te2 O3 Ag3 76.0(3) . . . . ?
F3 Te2 O3 Ag4 -175.8(4) . . . 5_666 ?
F3 Te2 O4 Ag1 18.7(3) . . . 3_655 ?
F3 Te2 O4 Ag4 -156.5(4) . . . . ?
O3 Te2 O4 Ag1 105.1(4) . . . 3_655 ?
O3 Te2 O4 Ag4 -70.1(4) . . . . ?
Ag4 O1 Te1 F1 63.7(3) 3_655 . . . ?
Ag4 O1 Te1 F2 -107.9(4) 3_655 . . . ?
Ag4 O1 Te1 O2 -19.4(4) 3_655 . . . ?
F4 Te2 O3 Ag3 -173.2(3) . . . 5_676 ?
F4 Te2 O3 Ag3 -96.6(3) . . . . ?
F4 Te2 O3 Ag4 11.7(4) . . . 5_666 ?
F4 Te2 O4 Ag1 -166.9(4) . . . 3_655 ?
F4 Te2 O4 Ag4 17.9(4) . . . . ?
O4 Te2 O3 Ag3 -10.2(3) . . . . ?
O4 Te2 O3 Ag3 -86.8(4) . . . 5_676 ?
O4 Te2 O3 Ag4 98.0(4) . . . 5_666 ?

_shelx_res_file                  
;
TITL 1_a.res in Pbca
    1.res
    created by SHELXL-2016/6 at 15:23:05 on 19-Oct-2022
REM Old TITL 1_b.res in Pca2(1)
REM SHELXT solution in Pbca
REM R1 0.154, Rweak 0.002, Alpha 0.016, Orientation a'=b, b'=a, c'=-c
REM Formula found by SHELXT: O F1 Rb2 Te
CELL 0.71073 15.6642 6.8862 16.5328 90 90 90
ZERR 16 0.0013 0.0005 0.0012 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC Ag F O Te
UNIT 32 32 32 16
ISOR 0.0002 0.0004 F1 F2 O1
ISOR 0.0001 0.0002 F1 F2
ISOR 0.0001 0.0002 F3 F4

L.S. 48
PLAN  8
SIZE 0.09 0.12 0.24
TEMP 20
CONF
list 4
MORE -1
fmap 2
acta
OMIT -3 49
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.030700   20.761799
EXTI    0.000793
FVAR       0.11021
AG1   1    0.289410    0.469481    0.126207    11.00000    0.08005    0.02694 =
         0.03041   -0.01186    0.01478   -0.01166
F1    2    0.315341    1.061349    0.282242    11.00000    0.03138    0.03137 =
         0.03139    0.00000   -0.00001    0.00001
O1    3    0.327526    0.763481    0.178610    11.00000    0.02439    0.02436 =
         0.02433   -0.00001    0.00000   -0.00002
TE1   4    0.333410    0.764564    0.290339    11.00000    0.01582    0.01194 =
         0.01497   -0.00115    0.00167   -0.00090
AG2   1    0.534527    0.663776    0.225298    11.00000    0.03428    0.03150 =
         0.05154   -0.00854    0.01569    0.01034
F2    2    0.368885    0.483135    0.283733    11.00000    0.03256    0.03250 =
         0.03256    0.00001   -0.00002    0.00000
O2    3    0.448089    0.832361    0.302253    11.00000    0.01848    0.02096 =
         0.02610   -0.00737    0.00546    0.00160
TE2   4    0.653595    0.713092    0.546395    11.00000    0.01776    0.01458 =
         0.01534   -0.00019   -0.00219   -0.00079
AG3   1    0.490223    0.852107    0.434746    11.00000    0.04601    0.03612 =
         0.03678   -0.00358   -0.02342    0.00784
F3    2    0.676548    1.002285    0.532204    11.00000    0.03170    0.03164 =
         0.03169   -0.00001   -0.00001   -0.00004
O3    3    0.541182    0.780645    0.568618    11.00000    0.01949    0.02745 =
         0.03066    0.00302    0.00094    0.00251
AG4   1    0.565573    0.432612    0.392752    11.00000    0.03565    0.04171 =
         0.02971   -0.01188    0.00625   -0.01360
F4    2    0.617521    0.430083    0.546904    11.00000    0.03726    0.03716 =
         0.03719    0.00002   -0.00004   -0.00004
O4    3    0.646361    0.700042    0.434894    11.00000    0.03999    0.02921 =
         0.01682    0.00274   -0.00017   -0.01318
HKLF 4




REM  1_a.res in Pbca
REM R1 =  0.0306 for    1280 Fo > 4sig(Fo)  and  0.0377 for all    1476 data
REM    128 parameters refined using     30 restraints

END

WGHT      0.0308     20.8875

REM Highest difference peak  2.164,  deepest hole -2.069,  1-sigma level  0.255
Q1    1   0.3427  0.4362  0.1362  11.00000  0.05    2.16
Q2    1   0.6579  0.4160  0.5395  11.00000  0.05    1.40
Q3    1   0.5321  0.9159  0.4122  11.00000  0.05    1.21
Q4    1   0.5950  0.7115  0.5400  11.00000  0.05    1.12
Q5    1   0.5798  0.4510  0.5610  11.00000  0.05    1.11
Q6    1   0.5838  0.3232  0.4167  11.00000  0.05    1.00
Q7    1   0.3145  1.0745  0.2450  11.00000  0.05    0.96
Q8    1   0.7175  0.9712  0.5331  11.00000  0.05    0.92
;
_shelx_res_checksum              69141
_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 1.816
_oxdiff_exptl_absorpt_empirical_full_min 0.724
####################################################################### 
# 
# 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_Ag3F3(TeO2)12(TeF6)
_database_code_depnum_ccdc_archive 'CCDC 2214237'
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             
;
2022-10-20 deposited with the CCDC.	2023-01-03 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_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         'Ag3 O24 Te12, F6 Te1, 3(F)'
_chemical_formula_sum            'Ag3 F9 O24 Te13'
_chemical_formula_weight         2537.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag Te O  F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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      cubic
_space_group_IT_number           218
_space_group_name_H-M_alt        'P -4 3 n'
_space_group_name_Hall           'P -4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   11.3998(5)
_cell_length_b                   11.3998(5)
_cell_length_c                   11.3998(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1481.47(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2792
_cell_measurement_temperature    294.22(10)
_cell_measurement_theta_max      29.5210
_cell_measurement_theta_min      2.4740
_shelx_estimated_absorpt_T_max   0.295
_shelx_estimated_absorpt_T_min   0.190
_exptl_absorpt_coefficient_mu    14.662
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.765
_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    5.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2180
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -7 14 0.0619
-3 12 -11 0.0737
-11 11 -5 0.0639
9 -4 -13 0.0663
12 -9 -4 0.0689
4 -2 15 0.0556
4 6 15 0.0572
15 3 4 0.0619
-5 -13 -8 0.0629
9 13 -3 0.0619
8 -11 -8 0.0696
-10 10 -8 0.0585
4 -7 14 0.0666
-14 7 1 0.0744
2 -2 16 0.0561
-11 5 -11 0.0550
-16 3 -2 0.0637
12 0 11 0.0521
-10 0 -12 0.0533
-9 -5 -12 0.0532
-3 7 14 0.0752
12 8 6 0.0501
-7 -9 -11 0.0550
-13 -8 4 0.0529
-13 -2 10 0.0687
5 13 9 0.0593
10 12 3 0.0501
-2 -12 -11 0.0621
-11 -10 7 0.0569
3 15 5 0.0651
8 14 -1 0.0585
-3 -16 3 0.0824

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
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
-1.8906 -7.3586 14.1568 -0.7500 -0.1410 0.6462
-2.6320 11.6428 -10.7525 0.9506 0.1776 -0.2546
-10.8331 10.6669 -5.2004 0.8418 0.4574 0.2866
8.8359 -4.0281 -12.8122 0.0068 0.0060 -1.0000
12.3605 -9.4112 -4.1392 -0.5509 -0.2980 -0.7796
4.1916 -2.3140 15.3299 -0.5623 -0.5954 0.5739
3.8754 5.6404 14.5336 -0.0946 -0.7349 0.6715
15.2453 2.6177 4.3653 -0.1254 -0.9547 -0.2697
-5.3776 -12.5895 -8.4198 -0.4327 0.7932 -0.4285
9.1854 12.8118 -3.1613 0.6987 -0.6626 -0.2700
8.1748 -11.3071 -7.9870 -0.5150 0.0657 -0.8547
-9.5015 10.2633 -7.9037 0.8738 0.4757 0.1011
4.3807 -7.4748 13.5240 -0.8066 -0.4381 0.3967
-14.4378 6.9716 1.1792 0.5117 0.5418 0.6668
2.4552 -1.5211 15.7997 -0.5116 -0.5385 0.6696
-10.7341 5.4248 -10.6454 0.6862 0.7242 -0.0681
-15.7132 2.8683 -1.8020 0.3716 0.7829 0.4990
11.6779 -0.4174 11.0204 -0.4260 -0.8948 0.1333
-10.3188 -0.0861 -12.3075 0.4162 0.8738 -0.2515
-9.4559 -5.0343 -11.9706 0.1223 0.9313 -0.3431
-2.8775 7.2069 14.0729 0.0758 -0.4148 0.9067
12.2870 8.3730 6.1024 0.1831 -0.9830 0.0091
-7.4781 -9.2753 -10.7809 -0.1656 0.8924 -0.4199
-13.3244 -8.2145 3.6820 -0.4115 0.7545 0.5113
-12.5844 -1.8261 9.8427 -0.2189 0.3992 0.8904
5.1718 12.5460 8.6114 0.4276 -0.7872 0.4444
10.1168 12.0191 3.4084 0.4779 -0.8783 0.0090
-2.2705 -11.8640 -10.6005 -0.3696 0.6814 -0.6317
-10.8166 -9.6860 6.9085 -0.6020 0.5689 0.5604
2.8144 14.8709 5.4156 0.6633 -0.6292 0.4051
7.8971 13.9671 -1.0168 0.7224 -0.6840 -0.1015
-3.0916 -15.5506 2.6510 -0.9029 0.4297 -0.0089

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9974
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.22(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_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    -73.00  18.00   1.00    1.00    --  -10.46 -57.00  90.00   91
  2  ω    -57.00  33.00   1.00    1.00    --   11.00 -57.00-120.00   90
  3  ω    -17.00  80.00   1.00    1.00    --   11.00  57.00  30.00   97
;
_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      -0.0105498000
_diffrn_orient_matrix_UB_12      0.0558380000
_diffrn_orient_matrix_UB_13      -0.0253645000
_diffrn_orient_matrix_UB_21      -0.0506580000
_diffrn_orient_matrix_UB_22      -0.0223950000
_diffrn_orient_matrix_UB_23      -0.0283661000
_diffrn_orient_matrix_UB_31      -0.0345159000
_diffrn_orient_matrix_UB_32      0.0158316000
_diffrn_orient_matrix_UB_33      0.0492661000
_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         0.717
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                439
_reflns_number_total             515
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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         0.672
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 
;
 Flack x determined using 167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(9)
_refine_ls_extinction_coef       0.00056(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         515
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.137
_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)+(0.0210P)²+7.7930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0556
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
2. Others
 Fixed Sof: F2(0.25)
;
_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
Ag1 Ag 1.000000 1.500000 2.000000 0.0205(4) Uani 1 4 d S T P . .
O1 O 1.1762(6) 1.3946(7) 1.9026(7) 0.0182(16) Uani 1 1 d . . . . .
Te1 Te 1.21629(5) 1.50446(7) 1.77973(5) 0.0131(2) Uani 1 1 d . . . . .
O2 O 1.0959(7) 1.6006(7) 1.8238(6) 0.0182(16) Uani 1 1 d . . . . .
F1 F 1.000000 1.8328(15) 2.000000 0.107(5) Uani 1 2 d S TU P . .
Te2 Te 1.000000 2.000000 2.000000 0.0415(7) Uani 1 12 d S T P . .
F2 F 1.1836(18) 1.1836(18) 1.8164(18) 0.096(10) Uani 0.75 3 d S T P . .

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
Ag1 0.0131(7) 0.0352(9) 0.0133(7) 0.000 0.000 0.000
O1 0.016(4) 0.014(4) 0.024(4) 0.008(3) -0.009(4) 0.001(3)
Te1 0.0111(4) 0.0136(3) 0.0146(4) 0.0017(4) 0.0002(2) 0.0033(4)
O2 0.023(4) 0.018(4) 0.013(4) -0.002(4) -0.003(3) 0.011(4)
F1 0.107(5) 0.106(5) 0.108(5) 0.000 0.000(3) 0.000
Te2 0.0415(7) 0.0415(7) 0.0415(7) 0.000 0.000 0.000
F2 0.096(10) 0.096(10) 0.096(10) -0.028(13) -0.028(13) 0.028(13)

_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 O1 2.590(7) 4_589 ?
Ag1 O1 2.590(7) 3_759 ?
Ag1 O1 2.590(7) 2_785 ?
Ag1 O1 2.590(7) . ?
Ag1 O2 2.559(7) 2_785 ?
Ag1 O2 2.559(7) 4_589 ?
Ag1 O2 2.559(7) . ?
Ag1 O2 2.559(7) 3_759 ?
O1 Te1 1.934(7) . ?
O1 Te1 2.083(7) 18_748 ?
Te1 O2 1.827(8) . ?
Te1 O2 2.107(7) 15_478 ?
F1 Te2 1.906(17) . ?

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 Ag1 O1 78.3(4) . 4_589 ?
O1 Ag1 O1 124.7(3) 4_589 2_785 ?
O1 Ag1 O1 129.2(3) . 2_785 ?
O1 Ag1 O1 124.7(4) . 3_759 ?
O1 Ag1 O1 78.3(4) 2_785 3_759 ?
O1 Ag1 O1 129.2(3) 4_589 3_759 ?
O2 Ag1 O1 62.6(2) 4_589 4_589 ?
O2 Ag1 O1 78.3(3) 2_785 3_759 ?
O2 Ag1 O1 77.7(2) 3_759 4_589 ?
O2 Ag1 O1 78.3(3) . 4_589 ?
O2 Ag1 O1 77.7(2) 4_589 3_759 ?
O2 Ag1 O1 77.7(2) 2_785 . ?
O2 Ag1 O1 151.1(2) 2_785 4_589 ?
O2 Ag1 O1 151.1(2) 3_759 . ?
O2 Ag1 O1 62.6(2) 3_759 3_759 ?
O2 Ag1 O1 78.3(3) 4_589 . ?
O2 Ag1 O1 151.1(2) . 3_759 ?
O2 Ag1 O1 151.1(2) 4_589 2_785 ?
O2 Ag1 O1 62.6(2) . . ?
O2 Ag1 O1 62.6(2) 2_785 2_785 ?
O2 Ag1 O1 78.3(3) 3_759 2_785 ?
O2 Ag1 O1 77.7(2) . 2_785 ?
O2 Ag1 O2 76.5(4) 2_785 . ?
O2 Ag1 O2 76.5(4) 3_759 4_589 ?
O2 Ag1 O2 126.7(4) 2_785 4_589 ?
O2 Ag1 O2 126.7(4) 3_759 . ?
O2 Ag1 O2 129.4(3) 4_589 . ?
O2 Ag1 O2 129.4(3) 2_785 3_759 ?
Te1 O1 Ag1 122.0(3) 18_748 . ?
Te1 O1 Ag1 101.2(3) . . ?
Te1 O1 Te1 129.5(4) . 18_748 ?
O1 Te1 O1 90.7(5) . 19_785 ?
O1 Te1 O2 84.6(3) . 15_478 ?
O1 Te1 O2 175.1(3) 19_785 15_478 ?
O2 Te1 O1 87.9(3) . 19_785 ?
O2 Te1 O1 90.7(3) . . ?
O2 Te1 O2 90.6(5) . 15_478 ?
Te1 O2 Ag1 105.5(3) . . ?
Te1 O2 Ag1 119.2(3) 16_758 . ?
Te1 O2 Te1 129.0(3) . 16_758 ?
F1 Te2 F1 37.478(7) 5_465 8_443 ?
F1 Te2 F1 134.900(15) 2_795 5_645 ?
F1 Te2 F1 90.0 5_465 2_535 ?
F1 Te2 F1 142.522(7) 6_489 8_443 ?
F1 Te2 F1 77.445(15) 9_654 8_443 ?
F1 Te2 F1 58.641(12) 9_654 5_645 ?
F1 Te2 F1 64.284(7) 2_535 8_443 ?
F1 Te2 F1 63.975(6) 5_645 2_535 ?
F1 Te2 F1 121.217(10) 10_858 12_434 ?
F1 Te2 F1 45.100(15) . 5_645 ?
F1 Te2 F1 74.309(14) 5_465 12_434 ?
F1 Te2 F1 93.38(3) 6_489 5_645 ?
F1 Te2 F1 58.783(10) 9_456 12_434 ?
F1 Te2 F1 108.926(11) 10_858 2_535 ?
F1 Te2 F1 77.126(18) 5_645 12_434 ?
F1 Te2 F1 71.074(11) 9_456 2_535 ?
F1 Te2 F1 44.156(2) 8_443 12_434 ?
F1 Te2 F1 122.971(8) 10_858 8_443 ?
F1 Te2 F1 90.000(3) 2_795 6_489 ?
F1 Te2 F1 132.50(2) 9_456 9_654 ?
F1 Te2 F1 180.0 5_465 6_489 ?
F1 Te2 F1 45.100(8) 10_858 5_645 ?
F1 Te2 F1 90.000(17) . 9_456 ?
F1 Te2 F1 86.62(3) 5_465 5_645 ?
F1 Te2 F1 180.0 10_858 9_456 ?
F1 Te2 F1 134.900(9) 9_456 5_645 ?
F1 Te2 F1 90.000(11) 2_795 9_456 ?
F1 Te2 F1 18.926(4) . 2_535 ?
F1 Te2 F1 90.000(13) 5_465 9_456 ?
F1 Te2 F1 161.074(4) 2_795 2_535 ?
F1 Te2 F1 90.0 6_489 9_456 ?
F1 Te2 F1 90.000(11) 6_489 2_535 ?
F1 Te2 F1 90.000(9) . 9_654 ?
F1 Te2 F1 102.658(3) 9_654 2_535 ?
F1 Te2 F1 47.50(2) 10_858 9_654 ?
F1 Te2 F1 74.210(10) . 8_443 ?
F1 Te2 F1 90.0 2_795 9_654 ?
F1 Te2 F1 105.790(10) 2_795 8_443 ?
F1 Te2 F1 42.50(2) 5_465 9_654 ?
F1 Te2 F1 137.50(2) 6_489 9_654 ?
F1 Te2 F1 57.029(8) 9_456 8_443 ?
F1 Te2 F1 90.000(3) . 10_858 ?
F1 Te2 F1 98.35(2) 5_645 8_443 ?
F1 Te2 F1 180.0 . 2_795 ?
F1 Te2 F1 35.77(2) . 12_434 ?
F1 Te2 F1 90.000(13) 10_858 2_795 ?
F1 Te2 F1 144.23(2) 2_795 12_434 ?
F1 Te2 F1 90.000(4) . 5_465 ?
F1 Te2 F1 105.691(15) 6_489 12_434 ?
F1 Te2 F1 90.000(7) 10_858 5_465 ?
F1 Te2 F1 98.67(2) 9_654 12_434 ?
F1 Te2 F1 90.000(3) 2_795 5_465 ?
F1 Te2 F1 20.680(8) 2_535 12_434 ?
F1 Te2 F1 90.000(4) . 6_489 ?
F1 Te2 F1 90.000(7) 10_858 6_489 ?

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 O2 Ag1 -89.7(3) 19_785 . . . ?
O1 Te1 O2 Ag1 1.0(4) . . . . ?
O1 Te1 O2 Te1 119.0(6) 19_785 . . 16_758 ?
O1 Te1 O2 Te1 -150.3(5) . . . 16_758 ?
O2 Te1 O2 Ag1 85.6(3) 15_478 . . . ?
O2 Te1 O2 Te1 -65.7(5) 15_478 . . 16_758 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_file                  
;
TITL 1_c.res in P-43n
    1.res
    created by SHELXL-2016/6 at 09:52:23 on 30-Aug-2022
REM Old TITL 1 in Pn-3n
REM SHELXT solution in P-43n
REM R1 0.075, Rweak 0.001, Alpha 0.052, Orientation as input
REM Flack x = 0.426 ( 0.173 ) from Parsons' quotients
REM Formula found by SHELXT: F24 Ag3 Te13
CELL 0.71073 11.3998 11.3998 11.3998 90 90 90
ZERR 2 0.0005 0.0005 0.0005 0 0 0
LATT -1
SYMM -X,-Y,+Z
SYMM -X,+Y,-Z
SYMM +X,-Y,-Z
SYMM +Z,+X,+Y
SYMM +Z,-X,-Y
SYMM -Z,-X,+Y
SYMM -Z,+X,-Y
SYMM +Y,+Z,+X
SYMM -Y,+Z,-X
SYMM +Y,-Z,-X
SYMM -Y,-Z,+X
SYMM 0.5+Y,0.5+X,0.5+Z
SYMM 0.5-Y,0.5-X,0.5+Z
SYMM 0.5+Y,0.5-X,0.5-Z
SYMM 0.5-Y,0.5+X,0.5-Z
SYMM 0.5+X,0.5+Z,0.5+Y
SYMM 0.5-X,0.5+Z,0.5-Y
SYMM 0.5-X,0.5-Z,0.5+Y
SYMM 0.5+X,0.5-Z,0.5-Y
SYMM 0.5+Z,0.5+Y,0.5+X
SYMM 0.5+Z,0.5-Y,0.5-X
SYMM 0.5-Z,0.5+Y,0.5-X
SYMM 0.5-Z,0.5-Y,0.5+X
SFAC Ag F O Te
UNIT 6 18 48 26
EQIV $1 -1-Z,-1+X,-2-Y
EQIV $2 1+Y,+Z,-1+X
EQIV $3 -X,-2-Y,+Z
EQIV $4 1+Z,-1+X,+Y
EQIV $5 -1-Y,-2-Z,-1+X
ISOR 0.001 0.002 F1

L.S. 38
PLAN  5
SIZE 0.11 0.14 0.17
TEMP 21
CONF
BIND Te2 F1_$1
BIND Te2 F1_$2
BIND Te2 F1_$3
BIND Te2 F1_$4
BIND Te2 F1_$5
LIST 4
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.021000    7.793000
EXTI    0.000564
FVAR       0.10502
AG1   1    1.000000    1.500000    2.000000    10.25000    0.01306    0.03521 =
         0.01331    0.00000    0.00000    0.00000
O1    3    1.176156    1.394626    1.902614    11.00000    0.01637    0.01434 =
         0.02382    0.00769   -0.00896    0.00139
TE1   4    1.216293    1.504457    1.779732    11.00000    0.01114    0.01363 =
         0.01463    0.00165    0.00025    0.00331
O2    3    1.095938    1.600634    1.823750    11.00000    0.02291    0.01816 =
         0.01347   -0.00176   -0.00259    0.01103
F1    2    1.000000    1.832812    2.000000    10.50000    0.10747    0.10604 =
         0.10793    0.00000    0.00044    0.00000
TE2   4    1.000000    2.000000    2.000000    10.08333    0.04153    0.04153 =
         0.04153    0.00000    0.00000    0.00000
F2    2    1.183603    1.183603    1.816397    10.25000    0.09624    0.09624 =
         0.09624   -0.02816   -0.02816    0.02816
HKLF 4




REM  1_c.res in P-43n
REM R1 =  0.0214 for     439 Fo > 4sig(Fo)  and  0.0265 for all     515 data
REM     41 parameters refined using      6 restraints

END

WGHT      0.0210      7.7828

REM Highest difference peak  0.672,  deepest hole -1.143,  1-sigma level  0.164
Q1    1   1.2259  1.4568  1.7279  11.00000  0.05    0.67
Q2    1   1.2965  1.4169  1.8972  11.00000  0.05    0.52
Q3    1   1.1782  1.6240  1.9010  11.00000  0.05    0.51
Q4    1   1.1009  1.3798  1.8036  11.00000  0.05    0.50
Q5    1   1.0812  1.8701  1.9118  11.00000  0.05    0.46
;
_shelx_res_checksum              15626
_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 1.687
_oxdiff_exptl_absorpt_empirical_full_min 0.674
