# 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_mo_con078v_0ms
_database_code_depnum_ccdc_archive 'CCDC 2271147'
loop_
_audit_author_name
_audit_author_address
'M. Concepcion Gimeno'
;Instituto de Sintesis Quimica y Catalisis Homogenea
Spain
;
_audit_update_record             
;
2023-06-20 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;
_audit_creation_date             2023-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         '2(C36 H84 Ag2 P4 Te4), 4(C F3 O3 S)'
_chemical_formula_sum            'C76 H168 Ag4 F12 O12 P8 S4 Te8'
_chemical_formula_weight         3330.507
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ag -0.87744 1.09825 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Te -0.41596 1.76393 19.96440 19.01380 6.14487 2.52390 4.81742 0.42088 28.52840
70.84030 4.35200 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.343(1)
_cell_length_b                   17.1806(11)
_cell_length_c                   26.0797(17)
_cell_angle_alpha                73.229(2)
_cell_angle_beta                 86.136(2)
_cell_angle_gamma                71.106(2)
_cell_volume                     5819.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9480
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.55
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_description       plate
_exptl_crystal_F_000             3222.811
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.9982
_diffrn_reflns_Laue_measured_fraction_max 0.9962
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            204541
_diffrn_reflns_point_group_measured_fraction_full 0.9982
_diffrn_reflns_point_group_measured_fraction_max 0.9962
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.19
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9962
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              22
_reflns_limit_k_min              -21
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                27133
_reflns_number_total             28854
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         2.5251
_refine_diff_density_min         -1.8799
_refine_diff_density_rms         0.1112
_refine_ls_d_res_high            0.7493
_refine_ls_d_res_low             9.3187
_refine_ls_goodness_of_fit_ref   1.0524
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    240
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         28854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.0524
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+13.4968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0609
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F11(0.7) F12(0.7) F13(0.3) F14(0.3) O10(0.7) O12(0.7) O13(0.3)
 O14(0.3)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16), C19(H19), C22(H22),
 C25(H25), C28(H28), C31(H31), C34(H34), C37(H37), C40(H40), C43(H43), C46(H46),
  C49(H49), C52(H52), C55(H55), C58(H58), C61(H61), C64(H64), C67(H67), C70(H70)
3.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C8(H8a,
 H8b,H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C14(H14a,
 H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c),
 C20(H20a,H20b,H20c), C21(H21a,H21b,H21c), C23(H23a,H23b,H23c), C24(H24a,H24b,
 H24c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c), C29(H29a,H29b,H29c), C30(H30a,
 H30b,H30c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C35(H35a,H35b,H35c),
 C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C41(H41a,H41b,
 H41c), C42(H42a,H42b,H42c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c), C47(H47a,
 H47b,H47c), C48(H48a,H48b,H48c), C50(H50a,H50b,H50c), C51(H51a,H51b,H51c),
 C53(H53a,H53b,H53c), C54(H54a,H54b,H54c), C56(H56a,H56b,H56c), C57(H57a,H57b,
 H57c), C59(H59a,H59b,H59c), C60(H60a,H60b,H60c), C62(H62a,H62b,H62c), C63(H63a,
 H63b,H63c), C65(H65a,H65b,H65c), C66(H66a,H66b,H66c), C68(H68a,H68b,H68c),
 C69(H69a,H69b,H69c), C71(H71a,H71b,H71c), C72(H72a,H72b,H72c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Ag1 Ag 1.029488(14) 0.157220(13) 1.026342(8) 0.02016(4) Uani 1.000000 . .
Ag2 Ag 0.966580(14) 0.348818(13) 0.971319(8) 0.02117(4) Uani 1.000000 . .
Ag3 Ag 0.473532(16) 0.628068(13) 0.504211(10) 0.02844(5) Uani 1.000000 . .
Ag4 Ag 0.503484(14) 0.837350(13) 0.450462(8) 0.02288(4) Uani 1.000000 . .
Te1 Te 1.096540(13) -0.016012(11) 1.063970(6) 0.02049(4) Uani 1.000000 . .
Te2 Te 0.898300(13) 0.521907(11) 0.930480(7) 0.02384(4) Uani 1.000000 . .
Te3 Te 0.977587(11) 0.280773(11) 1.083439(6) 0.01812(3) Uani 1.000000 . .
Te4 Te 1.019752(11) 0.223752(10) 0.914883(6) 0.01736(3) Uani 1.000000 . .
Te5 Te 0.406938(12) 0.492036(10) 0.555266(6) 0.01825(3) Uani 1.000000 . .
Te6 Te 0.548026(15) 0.983086(12) 0.433002(7) 0.02545(4) Uani 1.000000 . .
Te7 Te 0.568901(11) 0.710245(10) 0.551604(6) 0.01831(3) Uani 1.000000 . .
Te8 Te 0.372476(11) 0.769921(10) 0.419117(6) 0.01832(3) Uani 1.000000 . .
P1 P 1.18659(5) -0.03528(4) 1.14360(2) 0.01674(11) Uani 1.000000 . .
P2 P 0.80620(5) 0.53705(4) 0.85243(3) 0.01855(12) Uani 1.000000 . .
P3 P 0.80467(4) 0.30229(4) 1.10055(2) 0.01609(11) Uani 1.000000 . .
P4 P 1.19306(4) 0.20102(4) 0.89865(2) 0.01507(11) Uani 1.000000 . .
P5 P 0.38838(4) 0.48068(4) 0.64999(2) 0.01352(11) Uani 1.000000 . .
P6 P 0.58814(5) 1.02318(4) 0.33966(2) 0.01699(12) Uani 1.000000 . .
P7 P 0.74331(4) 0.63900(4) 0.54896(3) 0.01685(12) Uani 1.000000 . .
P8 P 0.22399(4) 0.85891(4) 0.44879(2) 0.01499(11) Uani 1.000000 . .
C1 C 1.17423(18) 0.06837(16) 1.15482(10) 0.0185(5) Uani 1.000000 . .
H1 H 1.10286(18) 0.10279(16) 1.14831(10) 0.0222(5) Uiso 1.000000 R .
C2 C 1.1991(2) 0.0634(2) 1.21206(11) 0.0292(6) Uani 1.000000 . .
H2a H 1.2692(4) 0.0319(13) 1.2202(3) 0.0438(9) Uiso 1.000000 GR .
H2b H 1.1845(16) 0.1216(2) 1.2154(3) 0.0438(9) Uiso 1.000000 GR .
H2c H 1.1594(13) 0.0337(13) 1.23725(13) 0.0438(9) Uiso 1.000000 GR .
C3 C 1.2303(2) 0.11953(18) 1.11428(11) 0.0236(5) Uani 1.000000 . .
H3a H 1.2097(12) 0.1786(4) 1.1167(6) 0.0354(8) Uiso 1.000000 GR .
H3b H 1.3012(2) 0.0930(8) 1.1222(5) 0.0354(8) Uiso 1.000000 GR .
H3c H 1.2157(13) 0.1198(12) 1.07804(13) 0.0354(8) Uiso 1.000000 GR .
C4 C 1.1359(2) -0.09573(17) 1.20233(10) 0.0230(5) Uani 1.000000 . .
H4 H 1.1739(2) -0.10158(17) 1.23475(10) 0.0276(6) Uiso 1.000000 R .
C5 C 1.1483(3) -0.18645(19) 1.19916(12) 0.0323(6) Uani 1.000000 . .
H5a H 1.1176(16) -0.2160(6) 1.2300(5) 0.0485(10) Uiso 1.000000 GR .
H5b H 1.1165(16) -0.18265(19) 1.1660(5) 0.0485(10) Uiso 1.000000 GR .
H5c H 1.2186(3) -0.2185(5) 1.1994(10) 0.0485(10) Uiso 1.000000 GR .
C6 C 1.0279(2) -0.0474(2) 1.20911(12) 0.0290(6) Uani 1.000000 . .
H6a H 0.9889(4) -0.0403(13) 1.1777(4) 0.0435(9) Uiso 1.000000 GR .
H6b H 1.0032(5) -0.0799(8) 1.2413(5) 0.0435(9) Uiso 1.000000 GR .
H6c H 1.0224(3) 0.0092(6) 1.2127(9) 0.0435(9) Uiso 1.000000 GR .
C7 C 1.3153(2) -0.10146(18) 1.13983(11) 0.0252(5) Uani 1.000000 . .
H7 H 1.3131(2) -0.15901(18) 1.13974(11) 0.0303(6) Uiso 1.000000 R .
C8 C 1.3791(2) -0.1168(3) 1.18894(15) 0.0438(9) Uani 1.000000 . .
H8a H 1.4427(8) -0.1604(13) 1.1879(6) 0.0658(13) Uiso 1.000000 GR .
H8b H 1.3899(18) -0.0632(5) 1.1886(6) 0.0658(13) Uiso 1.000000 GR .
H8c H 1.3454(10) -0.1366(18) 1.22165(15) 0.0658(13) Uiso 1.000000 GR .
C9 C 1.3652(2) -0.0686(2) 1.08839(13) 0.0336(7) Uani 1.000000 . .
H9a H 1.3772(17) -0.0157(9) 1.0888(5) 0.0504(10) Uiso 1.000000 GR .
H9b H 1.4282(9) -0.1121(7) 1.0859(5) 0.0504(10) Uiso 1.000000 GR .
H9c H 1.3225(8) -0.0569(15) 1.05746(14) 0.0504(10) Uiso 1.000000 GR .
C10 C 0.81779(19) 0.43168(17) 0.84406(10) 0.0205(5) Uani 1.000000 . .
H10 H 0.88954(19) 0.39798(17) 0.84918(10) 0.0246(6) Uiso 1.000000 R .
C11 C 0.7650(2) 0.38123(18) 0.88733(11) 0.0246(5) Uani 1.000000 . .
H11a H 0.6936(2) 0.4063(9) 0.8806(5) 0.0369(8) Uiso 1.000000 GR .
H11b H 0.7863(12) 0.3213(4) 0.8866(6) 0.0369(8) Uiso 1.000000 GR .
H11c H 0.7814(13) 0.3838(12) 0.92256(14) 0.0369(8) Uiso 1.000000 GR .
C12 C 0.7881(2) 0.4342(2) 0.78822(12) 0.0305(6) Uani 1.000000 . .
H12a H 0.8048(16) 0.3756(2) 0.7855(3) 0.0457(9) Uiso 1.000000 GR .
H12b H 0.7170(4) 0.4629(14) 0.7822(4) 0.0457(9) Uiso 1.000000 GR .
H12c H 0.8236(13) 0.4659(13) 0.76120(13) 0.0457(9) Uiso 1.000000 GR .
C13 C 0.8558(2) 0.59499(17) 0.79215(11) 0.0246(5) Uani 1.000000 . .
H13 H 0.8156(2) 0.60034(17) 0.76071(11) 0.0295(6) Uiso 1.000000 R .
C14 C 0.9623(2) 0.5453(2) 0.78382(13) 0.0325(6) Uani 1.000000 . .
H14a H 0.9850(6) 0.5758(8) 0.7501(5) 0.0488(10) Uiso 1.000000 GR .
H14b H 1.0042(4) 0.5403(14) 0.8136(5) 0.0488(10) Uiso 1.000000 GR .
H14c H 0.9663(4) 0.4879(6) 0.7824(10) 0.0488(10) Uiso 1.000000 GR .
C15 C 0.8459(2) 0.68608(19) 0.79334(14) 0.0337(7) Uani 1.000000 . .
H15a H 0.8840(15) 0.68310(19) 0.8241(6) 0.0506(10) Uiso 1.000000 GR .
H15b H 0.8711(17) 0.7157(6) 0.7602(4) 0.0506(10) Uiso 1.000000 GR .
H15c H 0.7764(3) 0.7176(5) 0.7965(10) 0.0506(10) Uiso 1.000000 GR .
C16 C 0.6778(2) 0.60457(18) 0.85610(12) 0.0264(6) Uani 1.000000 . .
H16 H 0.6811(2) 0.66189(18) 0.85589(12) 0.0317(7) Uiso 1.000000 R .
C17 C 0.6132(2) 0.6206(3) 0.80718(15) 0.0438(8) Uani 1.000000 . .
H17a H 0.5999(18) 0.5678(6) 0.8081(6) 0.0658(13) Uiso 1.000000 GR .
H17b H 0.5507(9) 0.6659(13) 0.8078(6) 0.0658(13) Uiso 1.000000 GR .
H17c H 0.6476(9) 0.6385(18) 0.77436(15) 0.0658(13) Uiso 1.000000 GR .
C18 C 0.6279(2) 0.5732(2) 0.90777(14) 0.0350(7) Uani 1.000000 . .
H18a H 0.5658(9) 0.6175(7) 0.9103(5) 0.0525(10) Uiso 1.000000 GR .
H18b H 0.6145(17) 0.5208(9) 0.9078(5) 0.0525(10) Uiso 1.000000 GR .
H18c H 0.6714(8) 0.5611(16) 0.93847(14) 0.0525(10) Uiso 1.000000 GR .
C19 C 0.76329(18) 0.21676(17) 1.09125(10) 0.0192(5) Uani 1.000000 . .
H19 H 0.69222(18) 0.22991(17) 1.10070(10) 0.0230(6) Uiso 1.000000 R .
C20 C 0.8188(2) 0.12952(18) 1.12911(11) 0.0262(5) Uani 1.000000 . .
H20a H 0.7900(11) 0.0865(3) 1.1259(7) 0.0392(8) Uiso 1.000000 GR .
H20b H 0.8884(4) 0.1129(7) 1.1196(6) 0.0392(8) Uiso 1.000000 GR .
H20c H 0.8137(14) 0.1331(4) 1.16606(14) 0.0392(8) Uiso 1.000000 GR .
C21 C 0.7695(2) 0.21488(18) 1.03271(11) 0.0228(5) Uani 1.000000 . .
H21a H 0.8386(2) 0.1998(13) 1.0224(3) 0.0342(8) Uiso 1.000000 GR .
H21b H 0.7412(14) 0.1721(10) 1.0286(2) 0.0342(8) Uiso 1.000000 GR .
H21c H 0.7325(13) 0.2715(4) 1.00966(13) 0.0342(8) Uiso 1.000000 GR .
C22 C 0.7896(2) 0.29878(18) 1.17170(10) 0.0229(5) Uani 1.000000 . .
H22 H 0.8318(2) 0.24041(18) 1.19232(10) 0.0275(6) Uiso 1.000000 R .
C23 C 0.6845(2) 0.3066(2) 1.19039(12) 0.0311(6) Uani 1.000000 . .
H23a H 0.6841(4) 0.2912(15) 1.22962(12) 0.0467(9) Uiso 1.000000 GR .
H23b H 0.6417(4) 0.3657(4) 1.1757(8) 0.0467(9) Uiso 1.000000 GR .
H23c H 0.6604(7) 0.2678(12) 1.1779(8) 0.0467(9) Uiso 1.000000 GR .
C24 C 0.8268(3) 0.3625(2) 1.18800(12) 0.0341(7) Uani 1.000000 . .
H24a H 0.7800(10) 0.4204(3) 1.1747(9) 0.0512(10) Uiso 1.000000 GR .
H24b H 0.8329(18) 0.3469(10) 1.22714(13) 0.0512(10) Uiso 1.000000 GR .
H24c H 0.8914(9) 0.3610(12) 1.1726(8) 0.0512(10) Uiso 1.000000 GR .
C25 C 0.73139(18) 0.40334(16) 1.05391(10) 0.0195(5) Uani 1.000000 . .
H25 H 0.75438(18) 0.40064(16) 1.01721(10) 0.0234(6) Uiso 1.000000 R .
C26 C 0.6205(2) 0.4162(2) 1.05332(12) 0.0285(6) Uani 1.000000 . .
H26a H 0.5928(4) 0.4261(15) 1.0871(4) 0.0427(9) Uiso 1.000000 GR .
H26b H 0.5879(3) 0.4658(9) 1.0234(6) 0.0427(9) Uiso 1.000000 GR .
H26c H 0.6099(2) 0.3648(6) 1.0490(9) 0.0427(9) Uiso 1.000000 GR .
C27 C 0.7509(2) 0.48116(18) 1.06245(12) 0.0262(5) Uani 1.000000 . .
H27a H 0.7260(15) 0.5308(4) 1.0312(4) 0.0393(8) Uiso 1.000000 GR .
H27b H 0.7172(14) 0.4939(9) 1.0944(5) 0.0393(8) Uiso 1.000000 GR .
H27c H 0.8220(2) 0.4686(5) 1.0672(9) 0.0393(8) Uiso 1.000000 GR .
C28 C 1.26602(18) 0.09904(16) 0.94420(10) 0.0179(4) Uani 1.000000 . .
H28 H 1.24346(18) 0.10042(16) 0.98115(10) 0.0214(5) Uiso 1.000000 R .
C29 C 1.2462(2) 0.02211(17) 0.93428(11) 0.0227(5) Uani 1.000000 . .
H29a H 1.2789(13) 0.0111(9) 0.9017(5) 0.0340(8) Uiso 1.000000 GR .
H29b H 1.2719(14) -0.0285(4) 0.9648(4) 0.0340(8) Uiso 1.000000 GR .
H29c H 1.1750(2) 0.0346(6) 0.9299(8) 0.0340(8) Uiso 1.000000 GR .
C30 C 1.3773(2) 0.08586(19) 0.94456(13) 0.0285(6) Uani 1.000000 . .
H30a H 1.4105(3) 0.0342(8) 0.9731(6) 0.0427(9) Uiso 1.000000 GR .
H30b H 1.4040(4) 0.0793(15) 0.9099(3) 0.0427(9) Uiso 1.000000 GR .
H30c H 1.3885(2) 0.1357(7) 0.9510(9) 0.0427(9) Uiso 1.000000 GR .
C31 C 1.2084(2) 0.20734(19) 0.82728(10) 0.0245(5) Uani 1.000000 . .
H31 H 1.1656(2) 0.26590(19) 0.80736(10) 0.0294(6) Uiso 1.000000 R .
C32 C 1.1724(2) 0.1443(2) 0.80948(11) 0.0305(6) Uani 1.000000 . .
H32a H 1.1658(17) 0.1617(9) 0.77031(12) 0.0458(9) Uiso 1.000000 GR .
H32b H 1.2200(9) 0.0865(3) 0.8217(8) 0.0458(9) Uiso 1.000000 GR .
H32c H 1.1082(8) 0.1442(11) 0.8250(8) 0.0458(9) Uiso 1.000000 GR .
C33 C 1.3130(3) 0.2015(3) 0.80877(14) 0.0513(11) Uani 1.000000 . .
H33a H 1.3560(6) 0.1420(5) 0.8215(11) 0.0770(16) Uiso 1.000000 GR .
H33b H 1.3128(5) 0.221(2) 0.76954(15) 0.0770(16) Uiso 1.000000 GR .
H33c H 1.3372(9) 0.2381(16) 0.8234(11) 0.0770(16) Uiso 1.000000 GR .
C34 C 1.23409(18) 0.28565(16) 0.90961(10) 0.0190(5) Uani 1.000000 . .
H34 H 1.30481(18) 0.27361(16) 0.89954(10) 0.0228(6) Uiso 1.000000 R .
C35 C 1.2295(2) 0.28509(18) 0.96831(11) 0.0230(5) Uani 1.000000 . .
H35a H 1.2574(15) 0.3278(10) 0.97292(19) 0.0345(8) Uiso 1.000000 GR .
H35b H 1.1607(2) 0.2990(14) 0.9792(3) 0.0345(8) Uiso 1.000000 GR .
H35c H 1.2674(13) 0.2281(4) 0.99051(14) 0.0345(8) Uiso 1.000000 GR .
C36 C 1.1767(2) 0.37375(18) 0.87280(12) 0.0271(6) Uani 1.000000 . .
H36a H 1.1074(4) 0.3892(7) 0.8829(6) 0.0407(8) Uiso 1.000000 GR .
H36b H 1.2050(11) 0.4168(3) 0.8764(7) 0.0407(8) Uiso 1.000000 GR .
H36c H 1.1809(14) 0.3715(4) 0.83556(15) 0.0407(8) Uiso 1.000000 GR .
C37 C 0.26356(18) 0.47637(17) 0.66782(10) 0.0201(5) Uani 1.000000 . .
H37 H 0.26129(18) 0.42175(17) 0.66233(10) 0.0242(6) Uiso 1.000000 R .
C38 C 0.2427(2) 0.4691(2) 0.72703(12) 0.0348(7) Uani 1.000000 . .
H38a H 0.2358(19) 0.5238(5) 0.7339(2) 0.0522(11) Uiso 1.000000 GR .
H38b H 0.1815(10) 0.4550(16) 0.7360(3) 0.0522(11) Uiso 1.000000 GR .
H38c H 0.2974(9) 0.4238(11) 0.74916(12) 0.0522(11) Uiso 1.000000 GR .
C39 C 0.1813(2) 0.5478(2) 0.63163(14) 0.0328(6) Uani 1.000000 . .
H39a H 0.1199(5) 0.5335(8) 0.6376(7) 0.0491(10) Uiso 1.000000 GR .
H39b H 0.1720(12) 0.6019(4) 0.6400(7) 0.0491(10) Uiso 1.000000 GR .
H39c H 0.1992(8) 0.5540(11) 0.59407(14) 0.0491(10) Uiso 1.000000 GR .
C40 C 0.47308(19) 0.38188(16) 0.69245(10) 0.0188(5) Uani 1.000000 . .
H40 H 0.46182(19) 0.38345(16) 0.73045(10) 0.0226(6) Uiso 1.000000 R .
C41 C 0.58105(19) 0.37569(18) 0.68089(12) 0.0248(5) Uani 1.000000 . .
H41a H 0.6241(2) 0.3254(8) 0.7069(6) 0.0372(8) Uiso 1.000000 GR .
H41b H 0.5957(5) 0.3702(14) 0.6446(3) 0.0372(8) Uiso 1.000000 GR .
H41c H 0.5924(4) 0.4276(6) 0.6838(9) 0.0372(8) Uiso 1.000000 GR .
C42 C 0.4513(2) 0.30297(17) 0.68737(12) 0.0257(5) Uani 1.000000 . .
H42a H 0.4543(16) 0.3031(8) 0.64969(16) 0.0385(8) Uiso 1.000000 GR .
H42b H 0.5003(10) 0.25096(17) 0.7087(7) 0.0385(8) Uiso 1.000000 GR .
H42c H 0.3853(7) 0.3043(7) 0.7005(8) 0.0385(8) Uiso 1.000000 GR .
C43 C 0.41738(18) 0.57007(15) 0.66256(10) 0.0178(4) Uani 1.000000 . .
H43 H 0.47900(18) 0.57336(15) 0.64298(10) 0.0213(5) Uiso 1.000000 R .
C44 C 0.4399(2) 0.55701(18) 0.72162(10) 0.0254(5) Uani 1.000000 . .
H44a H 0.4579(16) 0.6057(7) 0.72515(15) 0.0382(8) Uiso 1.000000 GR .
H44b H 0.3815(6) 0.5531(14) 0.74261(17) 0.0382(8) Uiso 1.000000 GR .
H44c H 0.4948(11) 0.5040(8) 0.7349(3) 0.0382(8) Uiso 1.000000 GR .
C45 C 0.3381(2) 0.65581(17) 0.63897(12) 0.0261(5) Uani 1.000000 . .
H45a H 0.2793(6) 0.6595(6) 0.6608(5) 0.0391(8) Uiso 1.000000 GR .
H45b H 0.3630(6) 0.70272(17) 0.6388(8) 0.0391(8) Uiso 1.000000 GR .
H45c H 0.3211(12) 0.6603(6) 0.6022(3) 0.0391(8) Uiso 1.000000 GR .
C46 C 0.5748(2) 0.95412(18) 0.30045(10) 0.0255(6) Uani 1.000000 . .
H46 H 0.5984(2) 0.97542(18) 0.26373(10) 0.0306(7) Uiso 1.000000 R .
C47 C 0.6397(3) 0.86157(19) 0.32331(13) 0.0330(7) Uani 1.000000 . .
H47a H 0.6168(11) 0.8374(5) 0.3588(4) 0.0495(10) Uiso 1.000000 GR .
H47b H 0.6361(14) 0.8279(4) 0.2994(5) 0.0495(10) Uiso 1.000000 GR .
H47c H 0.7081(4) 0.8599(2) 0.3265(9) 0.0495(10) Uiso 1.000000 GR .
C48 C 0.4684(3) 0.9582(2) 0.29401(13) 0.0377(8) Uani 1.000000 . .
H48a H 0.4666(3) 0.9170(12) 0.2751(9) 0.0566(11) Uiso 1.000000 GR .
H48b H 0.4401(7) 0.9440(17) 0.32943(13) 0.0566(11) Uiso 1.000000 GR .
H48c H 0.4300(5) 1.0161(5) 0.2734(9) 0.0566(11) Uiso 1.000000 GR .
C49 C 0.5094(2) 1.13307(18) 0.30601(11) 0.0250(5) Uani 1.000000 . .
H49 H 0.5118(2) 1.14034(18) 0.26655(11) 0.0300(6) Uiso 1.000000 R .
C50 C 0.5466(2) 1.20059(18) 0.31677(12) 0.0296(6) Uani 1.000000 . .
H50a H 0.5027(10) 1.25789(18) 0.2986(8) 0.0443(9) Uiso 1.000000 GR .
H50b H 0.5479(16) 1.1934(10) 0.35542(14) 0.0443(9) Uiso 1.000000 GR .
H50c H 0.6133(7) 1.1940(10) 0.3032(8) 0.0443(9) Uiso 1.000000 GR .
C51 C 0.4010(2) 1.1505(2) 0.32180(16) 0.0433(8) Uani 1.000000 . .
H51a H 0.3948(4) 1.1538(18) 0.3588(4) 0.0650(12) Uiso 1.000000 GR .
H51b H 0.3606(4) 1.2049(9) 0.2978(7) 0.0650(12) Uiso 1.000000 GR .
H51c H 0.3783(7) 1.1039(9) 0.3188(11) 0.0650(12) Uiso 1.000000 GR .
C52 C 0.7163(2) 1.02509(18) 0.33394(10) 0.0230(5) Uani 1.000000 . .
H52 H 0.7170(2) 1.07484(18) 0.34632(10) 0.0276(6) Uiso 1.000000 R .
C53 C 0.7934(2) 0.9460(2) 0.36927(14) 0.0354(7) Uani 1.000000 . .
H53a H 0.8093(14) 0.8989(5) 0.3528(5) 0.0530(10) Uiso 1.000000 GR .
H53b H 0.8532(7) 0.9600(5) 0.3728(8) 0.0530(10) Uiso 1.000000 GR .
H53c H 0.7667(7) 0.9286(10) 0.4048(3) 0.0530(10) Uiso 1.000000 GR .
C54 C 0.7462(2) 1.0445(2) 0.27498(12) 0.0333(7) Uani 1.000000 . .
H54a H 0.8100(9) 1.0547(16) 0.27221(17) 0.0499(10) Uiso 1.000000 GR .
H54b H 0.7514(18) 0.9956(7) 0.2616(3) 0.0499(10) Uiso 1.000000 GR .
H54c H 0.6962(10) 1.0957(10) 0.2536(2) 0.0499(10) Uiso 1.000000 GR .
C55 C 0.77593(19) 0.53046(16) 0.59510(10) 0.0206(5) Uani 1.000000 . .
H55 H 0.84890(19) 0.50357(16) 0.59398(10) 0.0247(6) Uiso 1.000000 R .
C56 C 0.7510(2) 0.53125(19) 0.65267(11) 0.0306(6) Uani 1.000000 . .
H56a H 0.6813(5) 0.5640(13) 0.65421(19) 0.0459(9) Uiso 1.000000 GR .
H56b H 0.7635(17) 0.4723(2) 0.6754(2) 0.0459(9) Uiso 1.000000 GR .
H56c H 0.7921(13) 0.5580(14) 0.6655(3) 0.0459(9) Uiso 1.000000 GR .
C57 C 0.7270(2) 0.47544(17) 0.57724(11) 0.0231(5) Uani 1.000000 . .
H57a H 0.7491(12) 0.4168(4) 0.6011(5) 0.0346(8) Uiso 1.000000 GR .
H57b H 0.6553(2) 0.4995(8) 0.5787(8) 0.0346(8) Uiso 1.000000 GR .
H57c H 0.7453(13) 0.4747(11) 0.5404(3) 0.0346(8) Uiso 1.000000 GR .
C58 C 0.77796(19) 0.62908(18) 0.48146(11) 0.0240(5) Uani 1.000000 . .
H58 H 0.72711(19) 0.61004(18) 0.46869(11) 0.0289(6) Uiso 1.000000 R .
C59 C 0.8778(2) 0.5617(2) 0.47927(13) 0.0335(7) Uani 1.000000 . .
H59a H 0.8890(8) 0.5576(11) 0.4425(2) 0.0502(10) Uiso 1.000000 GR .
H59b H 0.9303(3) 0.5785(8) 0.4907(9) 0.0502(10) Uiso 1.000000 GR .
H59c H 0.8781(7) 0.5059(4) 0.5032(8) 0.0502(10) Uiso 1.000000 GR .
C60 C 0.7735(2) 0.7159(2) 0.44199(13) 0.0380(8) Uani 1.000000 . .
H60a H 0.8302(11) 0.7319(8) 0.4487(7) 0.0570(11) Uiso 1.000000 GR .
H60b H 0.775(2) 0.7117(5) 0.40525(13) 0.0570(11) Uiso 1.000000 GR .
H60c H 0.7124(10) 0.7596(4) 0.4467(7) 0.0570(11) Uiso 1.000000 GR .
C61 C 0.8083(2) 0.69673(19) 0.57467(13) 0.0289(6) Uani 1.000000 . .
H61 H 0.7902(2) 0.68927(19) 0.61309(13) 0.0346(7) Uiso 1.000000 R .
C62 C 0.9208(2) 0.6559(2) 0.57533(17) 0.0443(9) Uani 1.000000 . .
H62a H 0.9440(3) 0.6667(16) 0.53852(18) 0.0665(14) Uiso 1.000000 GR .
H62b H 0.9519(3) 0.6809(13) 0.5959(10) 0.0665(14) Uiso 1.000000 GR .
H62c H 0.9384(3) 0.5939(3) 0.5920(11) 0.0665(14) Uiso 1.000000 GR .
C63 C 0.7760(2) 0.7935(2) 0.54846(15) 0.0367(7) Uani 1.000000 . .
H63a H 0.8008(16) 0.8210(3) 0.5702(6) 0.0550(11) Uiso 1.000000 GR .
H63b H 0.8027(16) 0.8053(2) 0.5125(4) 0.0550(11) Uiso 1.000000 GR .
H63c H 0.7039(2) 0.8162(3) 0.5459(9) 0.0550(11) Uiso 1.000000 GR .
C64 C 0.25638(18) 0.91904(16) 0.48919(10) 0.0181(5) Uani 1.000000 . .
H64 H 0.30928(18) 0.94121(16) 0.46985(10) 0.0217(5) Uiso 1.000000 R .
C65 C 0.30057(19) 0.86014(17) 0.54383(10) 0.0215(5) Uani 1.000000 . .
H65a H 0.3352(13) 0.8885(6) 0.5599(4) 0.0322(7) Uiso 1.000000 GR .
H65b H 0.2478(2) 0.8477(11) 0.5673(3) 0.0322(7) Uiso 1.000000 GR .
H65c H 0.3471(11) 0.8065(6) 0.53945(14) 0.0322(7) Uiso 1.000000 GR .
C66 C 0.1721(2) 0.99700(17) 0.49571(11) 0.0273(6) Uani 1.000000 . .
H66a H 0.1233(8) 0.97769(17) 0.5196(7) 0.0409(9) Uiso 1.000000 GR .
H66b H 0.1982(3) 1.0317(8) 0.5111(8) 0.0409(9) Uiso 1.000000 GR .
H66c H 0.1408(11) 1.0315(8) 0.46063(17) 0.0409(9) Uiso 1.000000 GR .
C67 C 0.14927(18) 0.79554(17) 0.48917(11) 0.0209(5) Uani 1.000000 . .
H67 H 0.17616(18) 0.77558(17) 0.52679(11) 0.0251(6) Uiso 1.000000 R .
C68 C 0.1567(2) 0.71498(19) 0.47319(13) 0.0307(6) Uani 1.000000 . .
H68a H 0.1193(15) 0.6823(8) 0.4980(6) 0.0460(9) Uiso 1.000000 GR .
H68b H 0.1296(16) 0.7314(2) 0.4367(4) 0.0460(9) Uiso 1.000000 GR .
H68c H 0.2260(3) 0.6795(8) 0.4746(9) 0.0460(9) Uiso 1.000000 GR .
C69 C 0.0420(2) 0.8513(2) 0.49039(14) 0.0342(7) Uani 1.000000 . .
H69a H 0.0119(6) 0.8715(13) 0.4543(2) 0.0512(10) Uiso 1.000000 GR .
H69b H 0.0055(5) 0.8175(5) 0.5150(8) 0.0512(10) Uiso 1.000000 GR .
H69c H 0.0400(2) 0.9007(9) 0.5026(10) 0.0512(10) Uiso 1.000000 GR .
C70 C 0.15389(19) 0.93675(18) 0.38954(10) 0.0233(5) Uani 1.000000 . .
H70 H 0.09371(19) 0.97461(18) 0.40225(10) 0.0280(6) Uiso 1.000000 R .
C71 C 0.2134(2) 0.99379(19) 0.35819(11) 0.0298(6) Uani 1.000000 . .
H71a H 0.2696(10) 0.9596(4) 0.3422(8) 0.0448(9) Uiso 1.000000 GR .
H71b H 0.1713(5) 1.0406(9) 0.3298(6) 0.0448(9) Uiso 1.000000 GR .
H71c H 0.2373(15) 1.0177(12) 0.3825(2) 0.0448(9) Uiso 1.000000 GR .
C72 C 0.1193(2) 0.8950(2) 0.35345(12) 0.0337(7) Uani 1.000000 . .
H72a H 0.0794(15) 0.9396(2) 0.3234(5) 0.0506(10) Uiso 1.000000 GR .
H72b H 0.1767(2) 0.8581(12) 0.3397(8) 0.0506(10) Uiso 1.000000 GR .
H72c H 0.0796(15) 0.8604(13) 0.3741(3) 0.0506(10) Uiso 1.000000 GR .
C73 C 0.4852(2) 0.16761(19) 0.08254(11) 0.0239(5) Uani 1.000000 . .
C74 C -0.0048(2) 0.2981(2) 0.66277(11) 0.0270(6) Uani 1.000000 . .
C75 C 0.0315(2) 0.7887(2) 0.65372(14) 0.0335(6) Uani 1.000000 . .
C76 C 0.5152(2) 0.3222(2) 0.92041(11) 0.0274(6) Uani 1.000000 . .
F1 F 0.45877(17) 0.11034(15) 0.06589(8) 0.0475(5) Uani 1.000000 . .
F2 F 0.40843(17) 0.23743(15) 0.07021(9) 0.0552(6) Uani 1.000000 . .
F3 F 0.56089(16) 0.17857(19) 0.05431(8) 0.0598(7) Uani 1.000000 . .
F4 F 0.00533(18) 0.31094(19) 0.61071(8) 0.0572(7) Uani 1.000000 . .
F5 F -0.10197(13) 0.31609(13) 0.67168(8) 0.0379(4) Uani 1.000000 . .
F6 F 0.03658(14) 0.21451(12) 0.68654(9) 0.0416(5) Uani 1.000000 . .
F7 F 0.08135(17) 0.75860(14) 0.61428(9) 0.0493(5) Uani 1.000000 . .
F8 F -0.06415(15) 0.82534(15) 0.63789(11) 0.0557(6) Uani 1.000000 . .
F9 F 0.03650(17) 0.72010(14) 0.69608(9) 0.0497(5) Uani 1.000000 . .
F10 F 0.60300(17) 0.26728(19) 0.93063(10) 0.0713(9) Uani 1.000000 . .
F11 F 0.5364(3) 0.3835(2) 0.93761(13) 0.0510(8) Uani 0.700000 . P
F12 F 0.4479(3) 0.3020(4) 0.94856(13) 0.0704(14) Uani 0.700000 . P
F13 F 0.4785(5) 0.2497(4) 0.9316(3) 0.0278(12) Uani 0.300000 . P
F14 F 0.4660(6) 0.3637(4) 0.9542(2) 0.0398(16) Uani 0.300000 . P
O1 O 0.5505(2) 0.1937(2) 0.16226(11) 0.0581(8) Uani 1.000000 . .
O2 O 0.5887(3) 0.0486(2) 0.16109(11) 0.0699(10) Uani 1.000000 . .
O3 O 0.4225(2) 0.1296(2) 0.17874(10) 0.0595(9) Uani 1.000000 . .
O4 O -0.00164(19) 0.44864(15) 0.65543(11) 0.0481(7) Uani 1.000000 . .
O5 O 0.15137(15) 0.33024(16) 0.67935(9) 0.0349(5) Uani 1.000000 . .
O6 O 0.02201(18) 0.34687(16) 0.74355(9) 0.0382(5) Uani 1.000000 . .
O7 O 0.06854(19) 0.92739(15) 0.61782(12) 0.0481(6) Uani 1.000000 . .
O8 O 0.18252(16) 0.81096(15) 0.68496(11) 0.0393(5) Uani 1.000000 . .
O9 O 0.02245(19) 0.88902(18) 0.71110(11) 0.0472(6) Uani 1.000000 . .
O10 O 0.3986(3) 0.4383(4) 0.84530(17) 0.0659(15) Uani 0.700000 . P
O11 O 0.5669(3) 0.3644(5) 0.82290(13) 0.151(3) Uani 1.000000 . .
O12 O 0.4581(4) 0.2973(3) 0.83888(18) 0.0662(13) Uani 0.700000 . P
O13 O 0.5136(5) 0.4548(4) 0.8511(2) 0.0244(14) Uani 0.300000 . P
O14 O 0.3874(6) 0.3932(6) 0.8419(4) 0.034(2) Uani 0.300000 . P
S1 S 0.51383(5) 0.12805(5) 0.15427(3) 0.02722(14) Uani 1.000000 . .
S2 S 0.04813(5) 0.36360(4) 0.68842(3) 0.02446(13) Uani 1.000000 . .
S3 S 0.08298(5) 0.86323(5) 0.66860(3) 0.03188(15) Uani 1.000000 . .
S4 S 0.48529(5) 0.37157(6) 0.84947(3) 0.03265(16) Uani 1.000000 . .


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 Ag2 3.0388(3) . ?
Ag1 Te1 2.7081(3) . ?
Ag1 Te3 2.8158(3) . ?
Ag1 Te4 2.7945(3) . ?
Ag2 Te2 2.7136(3) . ?
Ag2 Te3 2.8128(3) . ?
Ag2 Te4 2.8244(3) . ?
Ag3 Te5 2.9666(3) 2_666 ?
Ag3 Te5 2.7615(3) . ?
Ag3 Te7 2.8067(3) . ?
Ag3 Te8 2.8267(3) . ?
Ag4 Te6 2.6877(3) . ?
Ag4 Te7 2.8791(3) . ?
Ag4 Te8 2.7757(3) . ?
Te1 P1 2.4040(6) . ?
Te2 P2 2.4063(7) . ?
Te3 P3 2.4164(6) . ?
Te4 P4 2.4157(6) . ?
Te5 P5 2.4245(6) . ?
Te6 P6 2.4149(6) . ?
Te7 P7 2.4090(7) . ?
Te8 P8 2.4133(6) . ?
P1 C1 1.838(3) . ?
P1 C4 1.837(3) . ?
P1 C7 1.841(3) . ?
P2 C10 1.839(3) . ?
P2 C13 1.837(3) . ?
P2 C16 1.845(3) . ?
P3 C19 1.833(2) . ?
P3 C22 1.839(3) . ?
P3 C25 1.836(3) . ?
P4 C28 1.832(3) . ?
P4 C31 1.835(3) . ?
P4 C34 1.833(2) . ?
P5 C37 1.839(2) . ?
P5 C40 1.829(3) . ?
P5 C43 1.833(2) . ?
P6 C46 1.834(3) . ?
P6 C49 1.846(3) . ?
P6 C52 1.845(3) . ?
P7 C55 1.833(3) . ?
P7 C58 1.837(3) . ?
P7 C61 1.836(3) . ?
P8 C64 1.843(3) . ?
P8 C67 1.840(3) . ?
P8 C70 1.826(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.530(4) . ?
C1 C3 1.531(3) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.536(4) . ?
C4 C6 1.528(4) . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.534(4) . ?
C7 C9 1.525(4) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.531(4) . ?
C10 C12 1.529(4) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.526(4) . ?
C13 C15 1.534(4) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.534(4) . ?
C16 C18 1.522(4) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.528(4) . ?
C19 C21 1.532(3) . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.529(4) . ?
C22 C24 1.530(4) . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C24 H24a 0.9800 . ?
C24 H24b 0.9800 . ?
C24 H24c 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.534(3) . ?
C25 C27 1.529(4) . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.532(3) . ?
C28 C30 1.539(3) . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.530(4) . ?
C31 C33 1.526(4) . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.525(4) . ?
C34 C36 1.533(4) . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.530(4) . ?
C37 C39 1.528(4) . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.533(4) . ?
C40 C42 1.529(4) . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C42 H42a 0.9800 . ?
C42 H42b 0.9800 . ?
C42 H42c 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.532(3) . ?
C43 C45 1.526(4) . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C45 H45a 0.9800 . ?
C45 H45b 0.9800 . ?
C45 H45c 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.523(4) . ?
C46 C48 1.524(4) . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.523(4) . ?
C49 C51 1.536(4) . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.536(4) . ?
C52 C54 1.538(4) . ?
C53 H53a 0.9800 . ?
C53 H53b 0.9800 . ?
C53 H53c 0.9800 . ?
C54 H54a 0.9800 . ?
C54 H54b 0.9800 . ?
C54 H54c 0.9800 . ?
C55 H55 1.0000 . ?
C55 C56 1.523(4) . ?
C55 C57 1.526(4) . ?
C56 H56a 0.9800 . ?
C56 H56b 0.9800 . ?
C56 H56c 0.9800 . ?
C57 H57a 0.9800 . ?
C57 H57b 0.9800 . ?
C57 H57c 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.533(4) . ?
C58 C60 1.533(4) . ?
C59 H59a 0.9800 . ?
C59 H59b 0.9800 . ?
C59 H59c 0.9800 . ?
C60 H60a 0.9800 . ?
C60 H60b 0.9800 . ?
C60 H60c 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.537(4) . ?
C61 C63 1.527(4) . ?
C62 H62a 0.9800 . ?
C62 H62b 0.9800 . ?
C62 H62c 0.9800 . ?
C63 H63a 0.9800 . ?
C63 H63b 0.9800 . ?
C63 H63c 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.527(3) . ?
C64 C66 1.530(3) . ?
C65 H65a 0.9800 . ?
C65 H65b 0.9800 . ?
C65 H65c 0.9800 . ?
C66 H66a 0.9800 . ?
C66 H66b 0.9800 . ?
C66 H66c 0.9800 . ?
C67 H67 1.0000 . ?
C67 C68 1.527(4) . ?
C67 C69 1.531(4) . ?
C68 H68a 0.9800 . ?
C68 H68b 0.9800 . ?
C68 H68c 0.9800 . ?
C69 H69a 0.9800 . ?
C69 H69b 0.9800 . ?
C69 H69c 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.531(4) . ?
C70 C72 1.527(4) . ?
C71 H71a 0.9800 . ?
C71 H71b 0.9800 . ?
C71 H71c 0.9800 . ?
C72 H72a 0.9800 . ?
C72 H72b 0.9800 . ?
C72 H72c 0.9800 . ?
C73 F1 1.345(3) . ?
C73 F2 1.313(3) . ?
C73 F3 1.305(3) . ?
C73 S1 1.822(3) . ?
C74 F4 1.317(3) . ?
C74 F5 1.345(3) . ?
C74 F6 1.335(4) . ?
C74 S2 1.830(3) . ?
C75 F7 1.343(4) . ?
C75 F8 1.348(4) . ?
C75 F9 1.348(4) . ?
C75 S3 1.810(3) . ?
C76 F10 1.295(4) . ?
C76 F11 1.378(4) . ?
C76 F12 1.251(4) . ?
C76 F13 1.453(6) . ?
C76 F14 1.319(6) . ?
C76 S4 1.814(3) . ?
F11 F14 1.184(8) . ?
F12 F13 1.070(7) . ?
F12 F14 1.219(8) . ?
O1 S1 1.459(3) . ?
O2 S1 1.409(3) . ?
O3 S1 1.414(2) . ?
O4 S2 1.438(2) . ?
O5 S2 1.435(2) . ?
O6 S2 1.431(2) . ?
O7 S3 1.435(3) . ?
O8 S3 1.434(2) . ?
O9 S3 1.443(3) . ?
O10 O13 1.785(8) . ?
O10 O14 0.868(8) . ?
O10 S4 1.377(4) . ?
O11 S4 1.308(4) . ?
O12 O14 1.653(11) . ?
O12 S4 1.548(4) . ?
O13 S4 1.619(6) . ?
O14 S4 1.343(8) . ?

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
Te1 Ag1 Ag2 172.920(9) . . ?
Te3 Ag1 Ag2 57.277(6) . . ?
Te3 Ag1 Te1 129.247(9) . . ?
Te4 Ag1 Ag2 57.737(6) . . ?
Te4 Ag1 Te1 115.649(8) . . ?
Te4 Ag1 Te3 115.013(8) . . ?
Te2 Ag2 Ag1 174.274(9) . . ?
Te3 Ag2 Ag1 57.373(6) . . ?
Te3 Ag2 Te2 117.790(9) . . ?
Te4 Ag2 Ag1 56.789(6) . . ?
Te4 Ag2 Te2 127.951(9) . . ?
Te4 Ag2 Te3 114.161(8) . . ?
Te7 Ag3 Te5 127.146(10) . . ?
Te7 Ag3 Te5 118.583(9) . 2_666 ?
Te8 Ag3 Te5 125.002(9) . . ?
Te8 Ag3 Te5 101.169(9) . 2_666 ?
Te8 Ag3 Te7 98.905(8) . . ?
Te7 Ag4 Te6 116.751(9) . . ?
Te8 Ag4 Te6 142.367(10) . . ?
Te8 Ag4 Te7 98.383(8) . . ?
P1 Te1 Ag1 101.163(17) . . ?
P2 Te2 Ag2 101.334(17) . . ?
Ag2 Te3 Ag1 65.351(7) . . ?
P3 Te3 Ag1 104.143(16) . . ?
P3 Te3 Ag2 99.452(16) . . ?
Ag2 Te4 Ag1 65.474(7) . . ?
P4 Te4 Ag1 99.202(16) . . ?
P4 Te4 Ag2 104.357(16) . . ?
P5 Te5 Ag3 110.433(16) . . ?
P5 Te5 Ag3 132.793(16) . 2_666 ?
P6 Te6 Ag4 106.450(16) . . ?
Ag4 Te7 Ag3 79.019(7) . . ?
P7 Te7 Ag3 106.739(17) . . ?
P7 Te7 Ag4 108.923(16) . . ?
Ag4 Te8 Ag3 80.440(7) . . ?
P8 Te8 Ag3 111.548(16) . . ?
P8 Te8 Ag4 97.434(16) . . ?
C1 P1 Te1 111.13(8) . . ?
C4 P1 Te1 109.75(9) . . ?
C4 P1 C1 106.62(12) . . ?
C7 P1 Te1 109.27(9) . . ?
C7 P1 C1 113.70(12) . . ?
C7 P1 C4 106.18(13) . . ?
C10 P2 Te2 111.00(8) . . ?
C13 P2 Te2 109.74(10) . . ?
C13 P2 C10 106.76(12) . . ?
C16 P2 Te2 109.19(10) . . ?
C16 P2 C10 114.00(13) . . ?
C16 P2 C13 105.96(13) . . ?
C19 P3 Te3 113.09(8) . . ?
C22 P3 Te3 106.15(9) . . ?
C22 P3 C19 106.76(12) . . ?
C25 P3 Te3 109.10(8) . . ?
C25 P3 C19 107.39(12) . . ?
C25 P3 C22 114.48(12) . . ?
C28 P4 Te4 109.67(8) . . ?
C31 P4 Te4 106.10(9) . . ?
C31 P4 C28 114.51(12) . . ?
C34 P4 Te4 112.46(8) . . ?
C34 P4 C28 107.55(11) . . ?
C34 P4 C31 106.62(12) . . ?
C37 P5 Te5 107.95(8) . . ?
C40 P5 Te5 112.87(8) . . ?
C40 P5 C37 105.99(12) . . ?
C43 P5 Te5 108.09(8) . . ?
C43 P5 C37 115.17(12) . . ?
C43 P5 C40 106.91(12) . . ?
C46 P6 Te6 115.69(9) . . ?
C49 P6 Te6 110.17(9) . . ?
C49 P6 C46 106.78(13) . . ?
C52 P6 Te6 109.67(9) . . ?
C52 P6 C46 107.73(13) . . ?
C52 P6 C49 106.36(13) . . ?
C55 P7 Te7 109.67(9) . . ?
C58 P7 Te7 110.70(9) . . ?
C58 P7 C55 107.65(12) . . ?
C61 P7 Te7 107.88(10) . . ?
C61 P7 C55 106.20(13) . . ?
C61 P7 C58 114.59(14) . . ?
C64 P8 Te8 109.59(8) . . ?
C67 P8 Te8 112.06(9) . . ?
C67 P8 C64 108.84(12) . . ?
C70 P8 Te8 107.93(9) . . ?
C70 P8 C64 107.69(12) . . ?
C70 P8 C67 110.63(12) . . ?
H1 C1 P1 105.95(8) . . ?
C2 C1 P1 114.86(19) . . ?
C2 C1 H1 105.95(15) . . ?
C3 C1 P1 112.70(18) . . ?
C3 C1 H1 105.95(14) . . ?
C3 C1 C2 110.7(2) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 C1 109.5 . . ?
H3b C3 C1 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C1 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H4 C4 P1 107.74(8) . . ?
C5 C4 P1 111.37(19) . . ?
C5 C4 H4 107.74(16) . . ?
C6 C4 P1 110.97(19) . . ?
C6 C4 H4 107.74(15) . . ?
C6 C4 C5 111.1(2) . . ?
H5a C5 C4 109.5 . . ?
H5b C5 C4 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C4 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 C4 109.5 . . ?
H6b C6 C4 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C4 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H7 C7 P1 106.27(9) . . ?
C8 C7 P1 113.1(2) . . ?
C8 C7 H7 106.27(19) . . ?
C9 C7 P1 113.9(2) . . ?
C9 C7 H7 106.27(16) . . ?
C9 C7 C8 110.4(3) . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10 C10 P2 106.07(8) . . ?
C11 C10 P2 112.63(19) . . ?
C11 C10 H10 106.07(15) . . ?
C12 C10 P2 114.52(19) . . ?
C12 C10 H10 106.07(16) . . ?
C12 C10 C11 110.8(2) . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 C10 109.5 . . ?
H12b C12 C10 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C10 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13 C13 P2 107.42(9) . . ?
C14 C13 P2 111.51(19) . . ?
C14 C13 H13 107.42(17) . . ?
C15 C13 P2 111.6(2) . . ?
C15 C13 H13 107.42(17) . . ?
C15 C13 C14 111.2(2) . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16 C16 P2 106.05(9) . . ?
C17 C16 P2 113.4(2) . . ?
C17 C16 H16 106.05(19) . . ?
C18 C16 P2 113.9(2) . . ?
C18 C16 H16 106.05(17) . . ?
C18 C16 C17 110.7(3) . . ?
H17a C17 C16 109.5 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C16 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 C16 109.5 . . ?
H18b C18 C16 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C16 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19 C19 P3 107.17(8) . . ?
C20 C19 P3 111.65(18) . . ?
C20 C19 H19 107.17(14) . . ?
C21 C19 P3 111.69(17) . . ?
C21 C19 H19 107.17(13) . . ?
C21 C19 C20 111.7(2) . . ?
H20a C20 C19 109.5 . . ?
H20b C20 C19 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C19 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 C19 109.5 . . ?
H21b C21 C19 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C19 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22 C22 P3 106.03(9) . . ?
C23 C22 P3 113.23(19) . . ?
C23 C22 H22 106.03(17) . . ?
C24 C22 P3 114.4(2) . . ?
C24 C22 H22 106.03(17) . . ?
C24 C22 C23 110.4(2) . . ?
H23a C23 C22 109.5 . . ?
H23b C23 C22 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C22 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 C22 109.5 . . ?
H24b C24 C22 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C22 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
H25 C25 P3 106.32(8) . . ?
C26 C25 P3 114.11(19) . . ?
C26 C25 H25 106.32(15) . . ?
C27 C25 P3 112.23(18) . . ?
C27 C25 H25 106.32(14) . . ?
C27 C25 C26 111.0(2) . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H27a C27 C25 109.5 . . ?
H27b C27 C25 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C25 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28 C28 P4 106.47(8) . . ?
C29 C28 P4 112.22(17) . . ?
C29 C28 H28 106.47(13) . . ?
C30 C28 P4 113.91(18) . . ?
C30 C28 H28 106.47(15) . . ?
C30 C28 C29 110.8(2) . . ?
H29a C29 C28 109.5 . . ?
H29b C29 C28 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C28 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30a C30 C28 109.5 . . ?
H30b C30 C28 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C28 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H31 C31 P4 105.94(10) . . ?
C32 C31 P4 114.47(19) . . ?
C32 C31 H31 105.94(16) . . ?
C33 C31 P4 113.3(2) . . ?
C33 C31 H31 105.9(2) . . ?
C33 C31 C32 110.5(3) . . ?
H32a C32 C31 109.5 . . ?
H32b C32 C31 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C31 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H33a C33 C31 109.5 . . ?
H33b C33 C31 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C31 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H34 C34 P4 107.18(8) . . ?
C35 C34 P4 112.12(17) . . ?
C35 C34 H34 107.18(14) . . ?
C36 C34 P4 111.07(18) . . ?
C36 C34 H34 107.18(14) . . ?
C36 C34 C35 111.8(2) . . ?
H35a C35 C34 109.5 . . ?
H35b C35 C34 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 C34 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H36a C36 C34 109.5 . . ?
H36b C36 C34 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C34 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
H37 C37 P5 105.76(8) . . ?
C38 C37 P5 112.96(19) . . ?
C38 C37 H37 105.76(16) . . ?
C39 C37 P5 114.41(19) . . ?
C39 C37 H37 105.76(16) . . ?
C39 C37 C38 111.4(2) . . ?
H38a C38 C37 109.5 . . ?
H38b C38 C37 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C37 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H39a C39 C37 109.5 . . ?
H39b C39 C37 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C37 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
H40 C40 P5 107.41(8) . . ?
C41 C40 P5 111.77(17) . . ?
C41 C40 H40 107.41(14) . . ?
C42 C40 P5 111.21(19) . . ?
C42 C40 H40 107.41(14) . . ?
C42 C40 C41 111.4(2) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H42a C42 C40 109.5 . . ?
H42b C42 C40 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C40 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
H43 C43 P5 106.42(8) . . ?
C44 C43 P5 113.87(17) . . ?
C44 C43 H43 106.42(14) . . ?
C45 C43 P5 111.93(18) . . ?
C45 C43 H43 106.42(14) . . ?
C45 C43 C44 111.2(2) . . ?
H44a C44 C43 109.5 . . ?
H44b C44 C43 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C43 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
H45a C45 C43 109.5 . . ?
H45b C45 C43 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 C43 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
H46 C46 P6 107.01(8) . . ?
C47 C46 P6 111.70(19) . . ?
C47 C46 H46 107.01(15) . . ?
C48 C46 P6 113.4(2) . . ?
C48 C46 H46 107.01(15) . . ?
C48 C46 C47 110.4(2) . . ?
H47a C47 C46 109.5 . . ?
H47b C47 C46 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C46 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
H48a C48 C46 109.5 . . ?
H48b C48 C46 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 C46 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H49 C49 P6 107.63(9) . . ?
C50 C49 P6 111.9(2) . . ?
C50 C49 H49 107.63(15) . . ?
C51 C49 P6 113.0(2) . . ?
C51 C49 H49 107.63(18) . . ?
C51 C49 C50 108.8(3) . . ?
H50a C50 C49 109.5 . . ?
H50b C50 C49 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C49 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H51a C51 C49 109.5 . . ?
H51b C51 C49 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C49 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
H52 C52 P6 106.14(9) . . ?
C53 C52 P6 115.6(2) . . ?
C53 C52 H52 106.14(16) . . ?
C54 C52 P6 110.77(19) . . ?
C54 C52 H52 106.14(16) . . ?
C54 C52 C53 111.4(2) . . ?
H53a C53 C52 109.5 . . ?
H53b C53 C52 109.5 . . ?
H53b C53 H53a 109.5 . . ?
H53c C53 C52 109.5 . . ?
H53c C53 H53a 109.5 . . ?
H53c C53 H53b 109.5 . . ?
H54a C54 C52 109.5 . . ?
H54b C54 C52 109.5 . . ?
H54b C54 H54a 109.5 . . ?
H54c C54 C52 109.5 . . ?
H54c C54 H54a 109.5 . . ?
H54c C54 H54b 109.5 . . ?
H55 C55 P7 107.57(8) . . ?
C56 C55 P7 112.03(19) . . ?
C56 C55 H55 107.57(15) . . ?
C57 C55 P7 111.06(17) . . ?
C57 C55 H55 107.57(14) . . ?
C57 C55 C56 110.8(2) . . ?
H56a C56 C55 109.5 . . ?
H56b C56 C55 109.5 . . ?
H56b C56 H56a 109.5 . . ?
H56c C56 C55 109.5 . . ?
H56c C56 H56a 109.5 . . ?
H56c C56 H56b 109.5 . . ?
H57a C57 C55 109.5 . . ?
H57b C57 C55 109.5 . . ?
H57b C57 H57a 109.5 . . ?
H57c C57 C55 109.5 . . ?
H57c C57 H57a 109.5 . . ?
H57c C57 H57b 109.5 . . ?
H58 C58 P7 106.61(9) . . ?
C59 C58 P7 114.4(2) . . ?
C59 C58 H58 106.61(18) . . ?
C60 C58 P7 111.6(2) . . ?
C60 C58 H58 106.61(18) . . ?
C60 C58 C59 110.5(2) . . ?
H59a C59 C58 109.5 . . ?
H59b C59 C58 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 C58 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
H60a C60 C58 109.5 . . ?
H60b C60 C58 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C58 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
H61 C61 P7 105.64(10) . . ?
C62 C61 P7 112.3(2) . . ?
C62 C61 H61 105.6(2) . . ?
C63 C61 P7 114.7(2) . . ?
C63 C61 H61 105.64(19) . . ?
C63 C61 C62 112.0(3) . . ?
H62a C62 C61 109.5 . . ?
H62b C62 C61 109.5 . . ?
H62b C62 H62a 109.5 . . ?
H62c C62 C61 109.5 . . ?
H62c C62 H62a 109.5 . . ?
H62c C62 H62b 109.5 . . ?
H63a C63 C61 109.5 . . ?
H63b C63 C61 109.5 . . ?
H63b C63 H63a 109.5 . . ?
H63c C63 C61 109.5 . . ?
H63c C63 H63a 109.5 . . ?
H63c C63 H63b 109.5 . . ?
H64 C64 P8 106.69(8) . . ?
C65 C64 P8 111.19(17) . . ?
C65 C64 H64 106.69(14) . . ?
C66 C64 P8 114.64(19) . . ?
C66 C64 H64 106.69(15) . . ?
C66 C64 C65 110.5(2) . . ?
H65a C65 C64 109.5 . . ?
H65b C65 C64 109.5 . . ?
H65b C65 H65a 109.5 . . ?
H65c C65 C64 109.5 . . ?
H65c C65 H65a 109.5 . . ?
H65c C65 H65b 109.5 . . ?
H66a C66 C64 109.5 . . ?
H66b C66 C64 109.5 . . ?
H66b C66 H66a 109.5 . . ?
H66c C66 C64 109.5 . . ?
H66c C66 H66a 109.5 . . ?
H66c C66 H66b 109.5 . . ?
H67 C67 P8 106.43(8) . . ?
C68 C67 P8 114.03(19) . . ?
C68 C67 H67 106.43(16) . . ?
C69 C67 P8 111.19(19) . . ?
C69 C67 H67 106.43(17) . . ?
C69 C67 C68 111.8(2) . . ?
H68a C68 C67 109.5 . . ?
H68b C68 C67 109.5 . . ?
H68b C68 H68a 109.5 . . ?
H68c C68 C67 109.5 . . ?
H68c C68 H68a 109.5 . . ?
H68c C68 H68b 109.5 . . ?
H69a C69 C67 109.5 . . ?
H69b C69 C67 109.5 . . ?
H69b C69 H69a 109.5 . . ?
H69c C69 C67 109.5 . . ?
H69c C69 H69a 109.5 . . ?
H69c C69 H69b 109.5 . . ?
H70 C70 P8 107.38(8) . . ?
C71 C70 P8 110.55(19) . . ?
C71 C70 H70 107.38(15) . . ?
C72 C70 P8 112.9(2) . . ?
C72 C70 H70 107.38(16) . . ?
C72 C70 C71 111.0(2) . . ?
H71a C71 C70 109.5 . . ?
H71b C71 C70 109.5 . . ?
H71b C71 H71a 109.5 . . ?
H71c C71 C70 109.5 . . ?
H71c C71 H71a 109.5 . . ?
H71c C71 H71b 109.5 . . ?
H72a C72 C70 109.5 . . ?
H72b C72 C70 109.5 . . ?
H72b C72 H72a 109.5 . . ?
H72c C72 C70 109.5 . . ?
H72c C72 H72a 109.5 . . ?
H72c C72 H72b 109.5 . . ?
F2 C73 F1 104.4(2) . . ?
F3 C73 F1 105.7(2) . . ?
F3 C73 F2 111.2(3) . . ?
S1 C73 F1 110.4(2) . . ?
S1 C73 F2 112.2(2) . . ?
S1 C73 F3 112.51(19) . . ?
F5 C74 F4 106.8(2) . . ?
F6 C74 F4 108.0(3) . . ?
F6 C74 F5 106.5(2) . . ?
S2 C74 F4 112.0(2) . . ?
S2 C74 F5 111.5(2) . . ?
S2 C74 F6 111.72(19) . . ?
F8 C75 F7 107.9(3) . . ?
F9 C75 F7 107.0(3) . . ?
F9 C75 F8 106.7(3) . . ?
S3 C75 F7 110.0(2) . . ?
S3 C75 F8 112.2(2) . . ?
S3 C75 F9 112.8(2) . . ?
F11 C76 F10 94.9(3) . . ?
F12 C76 F10 116.4(3) . . ?
F12 C76 F11 107.8(4) . . ?
F13 C76 F10 87.5(3) . . ?
F13 C76 F11 149.6(4) . . ?
F13 C76 F12 45.9(3) . . ?
F14 C76 F10 123.5(4) . . ?
F14 C76 F11 52.0(4) . . ?
F14 C76 F12 56.6(4) . . ?
F14 C76 F13 102.0(5) . . ?
S4 C76 F10 113.9(2) . . ?
S4 C76 F11 104.7(2) . . ?
S4 C76 F12 115.9(2) . . ?
S4 C76 F13 102.0(3) . . ?
S4 C76 F14 117.9(3) . . ?
F14 F11 C76 61.4(3) . . ?
F13 F12 C76 77.0(4) . . ?
F14 F12 C76 64.5(4) . . ?
F14 F12 F13 140.5(6) . . ?
F12 F13 C76 57.1(3) . . ?
F11 F14 C76 66.6(4) . . ?
F12 F14 C76 58.9(3) . . ?
F12 F14 F11 124.5(6) . . ?
O14 O10 O13 129.0(8) . . ?
S4 O10 O13 60.0(3) . . ?
S4 O10 O14 69.3(6) . . ?
S4 O12 O14 49.5(3) . . ?
S4 O13 O10 47.4(2) . . ?
O12 O14 O10 134.6(9) . . ?
S4 O14 O10 73.5(6) . . ?
S4 O14 O12 61.2(4) . . ?
O1 S1 C73 101.15(15) . . ?
O2 S1 C73 104.73(15) . . ?
O2 S1 O1 112.3(2) . . ?
O3 S1 C73 105.09(14) . . ?
O3 S1 O1 112.4(2) . . ?
O3 S1 O2 118.9(2) . . ?
O4 S2 C74 102.12(14) . . ?
O5 S2 C74 102.94(13) . . ?
O5 S2 O4 115.56(15) . . ?
O6 S2 C74 103.57(14) . . ?
O6 S2 O4 115.02(17) . . ?
O6 S2 O5 114.97(14) . . ?
O7 S3 C75 100.77(17) . . ?
O8 S3 C75 102.50(14) . . ?
O8 S3 O7 117.03(16) . . ?
O9 S3 C75 103.16(16) . . ?
O9 S3 O7 115.58(17) . . ?
O9 S3 O8 114.49(16) . . ?
O10 S4 C76 106.9(2) . . ?
O11 S4 C76 109.28(18) . . ?
O11 S4 O10 132.3(4) . . ?
O12 S4 C76 96.9(2) . . ?
O12 S4 O10 106.4(4) . . ?
O12 S4 O11 99.0(4) . . ?
O13 S4 C76 91.3(2) . . ?
O13 S4 O10 72.6(4) . . ?
O13 S4 O11 76.5(4) . . ?
O13 S4 O12 171.6(3) . . ?
O14 S4 C76 108.7(4) . . ?
O14 S4 O10 37.2(4) . . ?
O14 S4 O11 141.3(4) . . ?
O14 S4 O12 69.3(4) . . ?
O14 S4 O13 109.7(5) . . ?

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
C76 F11 F14 F12 11.6(4) . . . . ?
C76 F12 F14 F11 -12.5(5) . . . . ?
C76 F13 F12 F14 -12.9(7) . . . . ?
C76 F14 F12 F13 14.0(8) . . . . ?
C76 S4 O10 O13 86.0(4) . . . . ?
C76 S4 O10 O14 -98.9(9) . . . . ?
C76 S4 O12 O14 107.4(6) . . . . ?
C76 S4 O13 O10 -107.3(5) . . . . ?
C76 S4 O14 O10 93.5(9) . . . . ?
C76 S4 O14 O12 -90.4(6) . . . . ?
F11 F14 F12 F13 1.5(11) . . . . ?
O10 O13 S4 O11 143.2(3) . . . . ?
O10 O13 S4 O14 3.1(4) . . . . ?
O10 O14 O12 S4 5.3(11) . . . . ?
O10 O14 S4 O11 -97.9(10) . . . . ?
O10 O14 S4 O12 -176.1(8) . . . . ?
O10 O14 S4 O13 -5.0(8) . . . . ?
O10 S4 O12 O14 -2.5(5) . . . . ?
O10 S4 O14 O12 176.1(3) . . . . ?
O11 S4 O12 O14 -141.7(6) . . . . ?
O11 S4 O14 O12 78.2(10) . . . . ?
O12 O14 S4 O13 171.1(3) . . . . ?


_olex2_exptl_crystal_mounting_method 'Mitigen, magic oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_con118v_0ms
_database_code_depnum_ccdc_archive 'CCDC 2271148'
loop_
_audit_author_name
_audit_author_address
'M. Concepcion Gimeno'
;Instituto de Sintesis Quimica y Catalisis Homogenea
Spain
;
_audit_update_record             
;
2023-07-29 deposited with the CCDC.	2023-08-29 downloaded from the CCDC.
;
_audit_creation_date             2023-06-30
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.04.26 svn.r751481ca for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C43 H49 Ag Fe P3 Te, C F3 O3 S'
_chemical_formula_sum            'C44 H49 Ag F3 Fe O3 P3 S Te'
_chemical_formula_weight         1099.177
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ag -0.87490 1.10631 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Fe 0.34785 0.84958 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Te -0.49781 1.68298 19.96440 19.01380 6.14487 2.52390 4.81742 0.42088 28.52840
70.84030 4.35200 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.4423(6)
_cell_length_b                   13.6680(5)
_cell_length_c                   19.5183(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.727(1)
_cell_angle_gamma                90
_cell_volume                     4380.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9338
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.10
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0781 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.9060.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       needle
_exptl_crystal_F_000             2199.201
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            144978
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9993
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.92
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -21
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -12
_reflns_number_gt                7846
_reflns_number_total             8144
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.9683
_refine_diff_density_min         -0.7252
_refine_diff_density_rms         0.0678
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             10.5941
_refine_ls_goodness_of_fit_ref   1.0453
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8144
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.0318
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0169P)²+7.4079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0572
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Te1b-Te1
 0.6 with sigma of 0.001
 F1-C45 \\sim F1a-C45a
 with sigma of 0.02
 S1-O3 \\sim S1a-O3a
 with sigma of 0.02
 S1-O1 \\sim S1a-O1a
 with sigma of 0.02
 S1-O2 \\sim S1a-O2a
 with sigma of 0.02
 S1-C45 \\sim S1a-C45a
 with sigma of 0.02
 F2-C45 \\sim F2a-C45a
 with sigma of 0.02
 F4-C45 \\sim F4a-C45a
 with sigma of 0.02
 F1-S1 \\sim F1a-S1a
 with sigma of 0.04
 F1-F2 \\sim F1a-F2a
 with sigma of 0.04
 F1-F4 \\sim F1a-F4a
 with sigma of 0.04
 S1-F2 \\sim S1a-F2a
 with sigma of 0.04
 S1-F4 \\sim S1a-F4a
 with sigma of 0.04
 F2-F4 \\sim F2a-F4a
 with sigma of 0.04
 O3-O1 \\sim O3a-O1a
 with sigma of 0.04
 O3-O2 \\sim O3a-O2a
 with sigma of 0.04
 O3-C45 \\sim O3a-C45a
 with sigma of 0.04
 O1-O2 \\sim O1a-O2a
 with sigma of 0.04
 O1-C45 \\sim O1a-C45a
 with sigma of 0.04
 O2-C45 \\sim O2a-C45a
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Te1b: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
within 2A
S1a \\sim C45a \\sim O3a \\sim O1a \\sim O2a \\sim F1a \\sim F4a \\sim F2a:
within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Uanis(Te1b) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
4. Rigid body (RIGU) restrains
 F1, C45, F4, S1, F2, O3, O1, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45a, S1a, O3a, O1a, O2a, F1a, F4a, F2a
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, F1, C45, S1, F4, F2, O1, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Te1b(0.86) F4(0.86) F1(0.86) C45(0.86) S1(0.86) F2(0.86) O3(0.86)
 O1(0.86) O2(0.86) S1a(0.14) C45a(0.14) O3a(0.14) O1a(0.14) O2a(0.14) F1a(0.14)
 F4a(0.14) F2a(0.14) Te1(0.14)
 Fixed Uiso: Te1a(0.035863) Te1b(0.028936)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C11(H11), C12(H12), C14(H14), C13(H13), C17(H17),
 C16(H16), C19(H19), C18(H18)
6.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C31(H31), C30(H30), C29(H29), C28(H28), C27(H27), C34(H34),
 C35(H35), C37(H37), C36(H36), C44(H44), C43(H43), C41(H41), C40(H40), C39(H39),
  C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
6.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C6(H6a,H6b,H6c), C5(H5a,H5b,H5c), C8(H8a,
 H8b,H8c), C9(H9a,H9b,H9c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Te1b Te 0.64020(2) 0.48094(3) 0.39891(2) 0.02894(7) Uani 0.860000 D U P 1
C1 C 0.69039(16) 0.52373(18) 0.58611(13) 0.0320(5) Uani 1.000000 . . . .
H1 H 0.68017(16) 0.59468(18) 0.57395(13) 0.0384(6) Uiso 1.000000 R . . .
Ag1 Ag 0.612930(10) 0.673475(12) 0.366545(9) 0.02173(5) Uani 1.000000 . . . .
F1 F 0.40395(18) 0.68337(15) 0.15564(13) 0.0664(7) Uani 0.860000 D U P 1
S1 S 0.41599(9) 0.50634(10) 0.20488(8) 0.0314(3) Uani 0.860000 D U P 1
P1 P 0.73464(4) 0.47148(4) 0.52123(3) 0.02737(13) Uani 1.000000 . . . .
Fe1 Fe 0.597805(18) 0.96968(2) 0.316381(17) 0.02171(7) Uani 1.000000 . . . .
P2 P 0.55801(3) 0.79925(4) 0.42806(3) 0.02076(12) Uani 1.000000 . . . .
C2 C 0.60814(16) 0.4769(2) 0.57842(16) 0.0387(6) Uani 1.000000 . . . .
H2a H 0.5709(4) 0.4850(13) 0.5284(3) 0.0580(9) Uiso 1.000000 GR . . .
H2b H 0.6159(2) 0.4070(4) 0.5900(11) 0.0580(9) Uiso 1.000000 GR . . .
H2c H 0.5850(6) 0.5086(10) 0.6120(8) 0.0580(9) Uiso 1.000000 GR . . .
F2 F 0.43911(12) 0.58398(18) 0.08967(10) 0.0469(5) Uani 0.860000 D U P 1
O3 O 0.4063(2) 0.41293(19) 0.1681(2) 0.0709(9) Uani 0.860000 D U P 1
P3 P 0.65078(3) 0.74795(4) 0.26503(3) 0.02088(12) Uani 1.000000 . . . .
C3 C 0.74846(17) 0.5176(2) 0.66439(14) 0.0393(6) Uani 1.000000 . . . .
H3a H 0.7560(10) 0.4489(2) 0.6797(4) 0.0590(10) Uiso 1.000000 GR . . .
H3b H 0.8011(4) 0.5460(14) 0.6676(3) 0.0590(10) Uiso 1.000000 GR . . .
H3c H 0.7256(6) 0.5539(13) 0.6963(2) 0.0590(10) Uiso 1.000000 GR . . .
C4 C 0.83027(16) 0.53817(19) 0.53528(14) 0.0339(6) Uani 1.000000 . . . .
H4 H 0.86979(16) 0.51667(19) 0.58316(14) 0.0406(7) Uiso 1.000000 R . . .
F4 F 0.31704(12) 0.5844(3) 0.08586(12) 0.0759(8) Uani 0.860000 D U P 1
O1 O 0.35375(17) 0.5271(2) 0.23610(15) 0.0411(6) Uani 0.860000 D U P 1
O2 O 0.49715(16) 0.5316(3) 0.24895(18) 0.0599(9) Uani 0.860000 D U P 1
C7 C 0.75723(17) 0.34146(18) 0.54879(15) 0.0372(6) Uani 1.000000 . . . .
H7 H 0.71995(17) 0.32450(18) 0.57628(15) 0.0447(7) Uiso 1.000000 R . . .
C6 C 0.8669(2) 0.5122(2) 0.47709(18) 0.0492(8) Uani 1.000000 . . . .
H6a H 0.8307(7) 0.5348(15) 0.4296(3) 0.0739(11) Uiso 1.000000 GR . . .
H6b H 0.9202(7) 0.5439(14) 0.4884(7) 0.0739(11) Uiso 1.000000 GR . . .
H6c H 0.8735(13) 0.4411(3) 0.4758(9) 0.0739(11) Uiso 1.000000 GR . . .
C5 C 0.8181(2) 0.6489(2) 0.54011(15) 0.0422(7) Uani 1.000000 . . . .
H5a H 0.8676(5) 0.6833(2) 0.5406(12) 0.0633(10) Uiso 1.000000 GR . . .
H5b H 0.7721(8) 0.6703(3) 0.4979(6) 0.0633(10) Uiso 1.000000 GR . . .
H5c H 0.8069(13) 0.6639(3) 0.5849(6) 0.0633(10) Uiso 1.000000 GR . . .
C11 C 0.67605(13) 0.93969(18) 0.41831(12) 0.0251(5) Uani 1.000000 . . . .
H11 H 0.72186(13) 0.89151(18) 0.43073(12) 0.0301(6) Uiso 1.000000 R . . .
C10 C 0.59342(13) 0.91892(16) 0.41351(12) 0.0224(4) Uani 1.000000 . . . .
C33 C 0.80736(14) 0.75168(18) 0.36358(13) 0.0288(5) Uani 1.000000 . . . .
H33 H 0.78191(14) 0.72909(18) 0.39666(13) 0.0345(6) Uiso 1.000000 R . . .
C32 C 0.76060(13) 0.76817(16) 0.29169(12) 0.0226(4) Uani 1.000000 . . . .
C31 C 0.40724(14) 0.75431(17) 0.32696(12) 0.0235(5) Uani 1.000000 . . . .
H31 H 0.43675(14) 0.71014(17) 0.30764(12) 0.0282(5) Uiso 1.000000 R . . .
C30 C 0.32351(14) 0.76492(18) 0.29314(12) 0.0277(5) Uani 1.000000 . . . .
H30 H 0.29606(14) 0.72818(18) 0.25060(12) 0.0332(6) Uiso 1.000000 R . . .
C29 C 0.28027(14) 0.82851(17) 0.32110(13) 0.0286(5) Uani 1.000000 . . . .
H29 H 0.22341(14) 0.83681(17) 0.29705(13) 0.0343(6) Uiso 1.000000 R . . .
C28 C 0.31970(14) 0.88051(18) 0.38444(14) 0.0300(5) Uani 1.000000 . . . .
H28 H 0.28956(14) 0.92291(18) 0.40441(14) 0.0360(6) Uiso 1.000000 R . . .
C27 C 0.40323(14) 0.87041(18) 0.41849(13) 0.0274(5) Uani 1.000000 . . . .
H27 H 0.43014(14) 0.90576(18) 0.46188(13) 0.0329(6) Uiso 1.000000 R . . .
C26 C 0.44773(13) 0.80847(16) 0.38913(12) 0.0214(4) Uani 1.000000 . . . .
C34 C 0.89093(15) 0.7676(2) 0.38823(14) 0.0348(6) Uani 1.000000 . . . .
H34 H 0.92207(15) 0.7559(2) 0.43782(14) 0.0417(7) Uiso 1.000000 R . . .
C12 C 0.68128(15) 1.04010(18) 0.40251(13) 0.0296(5) Uani 1.000000 . . . .
H12 H 0.73125(15) 1.07491(18) 0.40134(13) 0.0355(6) Uiso 1.000000 R . . .
C35 C 0.92872(14) 0.80030(18) 0.34101(14) 0.0298(5) Uani 1.000000 . . . .
H35 H 0.98573(14) 0.81219(18) 0.35798(14) 0.0357(6) Uiso 1.000000 R . . .
C15 C 0.60764(13) 0.86846(16) 0.24283(12) 0.0220(4) Uani 1.000000 . . . .
C14 C 0.54877(14) 1.00852(17) 0.39396(13) 0.0266(5) Uani 1.000000 . . . .
H14 H 0.48947(14) 1.01732(17) 0.38599(13) 0.0319(6) Uiso 1.000000 R . . .
C13 C 0.60286(15) 1.08245(18) 0.38737(14) 0.0307(5) Uani 1.000000 . . . .
H13 H 0.58816(15) 1.15219(18) 0.37363(14) 0.0369(6) Uiso 1.000000 R . . .
C8 C 0.73645(18) 0.27091(19) 0.48644(15) 0.0404(6) Uani 1.000000 . . . .
H8a H 0.6782(3) 0.2755(11) 0.4584(7) 0.0605(10) Uiso 1.000000 GR . . .
H8b H 0.7681(9) 0.2869(9) 0.4549(6) 0.0605(10) Uiso 1.000000 GR . . .
H8c H 0.7494(12) 0.2042(2) 0.50520(16) 0.0605(10) Uiso 1.000000 GR . . .
C38 C 0.62589(13) 0.68983(17) 0.17612(13) 0.0260(5) Uani 1.000000 . . . .
C17 C 0.58517(17) 1.03309(18) 0.21787(14) 0.0358(6) Uani 1.000000 . . . .
H17 H 0.59412(17) 1.10374(18) 0.20960(14) 0.0429(7) Uiso 1.000000 R . . .
C16 C 0.64503(15) 0.95851(17) 0.23351(13) 0.0276(5) Uani 1.000000 . . . .
H16 H 0.70349(15) 0.96741(17) 0.23819(13) 0.0331(6) Uiso 1.000000 R . . .
C37 C 0.79954(14) 0.79945(18) 0.24369(13) 0.0275(5) Uani 1.000000 . . . .
H37 H 0.76871(14) 0.80960(18) 0.19382(13) 0.0330(6) Uiso 1.000000 R . . .
C36 C 0.88291(14) 0.81580(17) 0.26834(13) 0.0286(5) Uani 1.000000 . . . .
H36 H 0.90880(14) 0.83767(17) 0.23540(13) 0.0343(6) Uiso 1.000000 R . . .
C45 C 0.39212(18) 0.5909(3) 0.13021(17) 0.0313(6) Uani 0.860000 D U P 1
C44 C 0.63560(15) 0.58885(19) 0.17356(17) 0.0361(6) Uani 1.000000 . . . .
H44 H 0.65295(15) 0.55152(19) 0.21717(17) 0.0434(7) Uiso 1.000000 R . . .
C43 C 0.61951(18) 0.5430(2) 0.1060(2) 0.0521(9) Uani 1.000000 . . . .
H43 H 0.62651(18) 0.4743(2) 0.1040(2) 0.0626(11) Uiso 1.000000 R . . .
C41 C 0.59376(17) 0.5961(3) 0.04256(18) 0.0508(8) Uani 1.000000 . . . .
H41 H 0.58355(17) 0.5643(3) -0.00294(18) 0.0610(10) Uiso 1.000000 R . . .
C40 C 0.58289(16) 0.6948(3) 0.04525(16) 0.0444(7) Uani 1.000000 . . . .
H40 H 0.56429(16) 0.7315(3) 0.00134(16) 0.0533(9) Uiso 1.000000 R . . .
C39 C 0.59877(15) 0.7422(2) 0.11153(13) 0.0334(6) Uani 1.000000 . . . .
H39 H 0.59099(15) 0.8109(2) 0.11265(13) 0.0401(7) Uiso 1.000000 R . . .
C9 C 0.84332(16) 0.32529(19) 0.60255(14) 0.0337(6) Uani 1.000000 . . . .
H9a H 0.8504(4) 0.2562(3) 0.6166(8) 0.0505(8) Uiso 1.000000 GR . . .
H9b H 0.88323(16) 0.3436(13) 0.5795(4) 0.0505(8) Uiso 1.000000 GR . . .
H9c H 0.8515(4) 0.3657(10) 0.6459(5) 0.0505(8) Uiso 1.000000 GR . . .
C21 C 0.53605(14) 0.72754(18) 0.55396(13) 0.0291(5) Uani 1.000000 . . . .
H21 H 0.49795(14) 0.68426(18) 0.52189(13) 0.0349(6) Uiso 1.000000 R . . .
C22 C 0.55100(15) 0.72180(19) 0.62852(13) 0.0321(5) Uani 1.000000 . . . .
H22 H 0.52309(15) 0.67491(19) 0.64729(13) 0.0386(6) Uiso 1.000000 R . . .
C20 C 0.57656(13) 0.79630(17) 0.52600(12) 0.0229(4) Uani 1.000000 . . . .
C19 C 0.52366(14) 0.88910(17) 0.23219(12) 0.0261(5) Uani 1.000000 . . . .
H19 H 0.48189(14) 0.84066(17) 0.23508(12) 0.0313(6) Uiso 1.000000 R . . .
C18 C 0.51037(16) 0.99038(19) 0.21656(14) 0.0350(6) Uani 1.000000 . . . .
H18 H 0.45765(16) 1.02584(19) 0.20711(14) 0.0420(7) Uiso 1.000000 R . . .
C23 C 0.60678(15) 0.78478(19) 0.67532(13) 0.0331(6) Uani 1.000000 . . . .
H23 H 0.61672(15) 0.78137(19) 0.72620(13) 0.0397(7) Uiso 1.000000 R . . .
C24 C 0.64801(15) 0.85253(19) 0.64820(13) 0.0331(6) Uani 1.000000 . . . .
H24 H 0.68663(15) 0.89505(19) 0.68052(13) 0.0397(7) Uiso 1.000000 R . . .
C25 C 0.63304(14) 0.85851(18) 0.57376(13) 0.0278(5) Uani 1.000000 . . . .
H25 H 0.66143(14) 0.90521(18) 0.55532(13) 0.0333(6) Uiso 1.000000 R . . .
S1a S 0.4116(8) 0.5144(9) 0.2195(6) 0.0357(14) Uiso 0.140000 D U P 2
F1a F 0.4029(8) 0.6368(11) 0.1168(8) 0.047(2) Uiso 0.140000 D U P 2
C45a C 0.4006(11) 0.5442(16) 0.1286(10) 0.0378(14) Uiso 0.140000 D U P 2
F4a F 0.3276(7) 0.5177(8) 0.0815(6) 0.0319(18) Uiso 0.140000 D U P 2
F2a F 0.4582(7) 0.5182(10) 0.1049(7) 0.0422(18) Uiso 0.140000 D U P 2
O3a O 0.4173(8) 0.4120(10) 0.2158(8) 0.035(2) Uiso 0.140000 D U P 2
O1a O 0.3457(11) 0.5624(12) 0.2277(10) 0.035(2) Uiso 0.140000 D U P 2
O2a O 0.4883(10) 0.5715(11) 0.2525(10) 0.033(2) Uiso 0.140000 D U P 2
Te1 Te 0.66973(10) 0.49254(17) 0.39216(13) 0.0349(5) Uani 0.140000 D . P 2


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
Te1b Ag1 2.7106(4) . y
Te1b P1 2.4032(7) . ?
C1 H1 1.0000 . ?
C1 P1 1.835(3) . ?
C1 C2 1.532(4) . ?
C1 C3 1.524(4) . ?
Ag1 P2 2.4680(6) . y
Ag1 P3 2.5062(6) . y
Ag1 Te1 2.648(2) . y
F1 C45 1.348(4) . ?
S1 O3 1.447(3) . ?
S1 O1 1.441(3) . ?
S1 O2 1.429(3) . ?
S1 C45 1.795(4) . ?
P1 C4 1.838(3) . ?
P1 C7 1.860(3) . ?
P1 Te1 2.405(3) . ?
Fe1 C11 2.039(2) . y
Fe1 C10 2.044(2) . y
Fe1 C12 2.054(2) . y
Fe1 C15 2.042(2) . y
Fe1 C14 2.045(2) . y
Fe1 C13 2.054(2) . y
Fe1 C17 2.052(3) . y
Fe1 C16 2.054(2) . y
Fe1 C19 2.038(2) . y
Fe1 C18 2.048(2) . y
P2 C10 1.804(2) . ?
P2 C26 1.818(2) . ?
P2 C20 1.828(2) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
F2 C45 1.321(4) . ?
P3 C32 1.829(2) . ?
P3 C15 1.802(2) . ?
P3 C38 1.823(2) . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C4 H4 1.0000 . ?
C4 C6 1.522(4) . ?
C4 C5 1.536(4) . ?
F4 C45 1.306(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.498(4) . ?
C7 C9 1.530(4) . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C11 H11 1.0000 . ?
C11 C10 1.441(3) . ?
C11 C12 1.416(3) . ?
C10 C14 1.432(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.383(3) . ?
C33 C34 1.389(3) . ?
C32 C37 1.397(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.393(3) . ?
C31 C26 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.378(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.390(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.396(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.421(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C15 C16 1.433(3) . ?
C15 C19 1.436(3) . ?
C14 H14 1.0000 . ?
C14 C13 1.418(3) . ?
C13 H13 1.0000 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C38 C44 1.394(3) . ?
C38 C39 1.386(4) . ?
C17 H17 1.0000 . ?
C17 C16 1.417(4) . ?
C17 C18 1.422(4) . ?
C16 H16 1.0000 . ?
C37 H37 0.9500 . ?
C37 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.400(4) . ?
C43 H43 0.9500 . ?
C43 C41 1.373(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.366(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.388(4) . ?
C39 H39 0.9500 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C21 C20 1.393(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C20 C25 1.394(3) . ?
C19 H19 1.0000 . ?
C19 C18 1.420(3) . ?
C18 H18 1.0000 . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
S1a C45a 1.77(2) . ?
S1a O3a 1.406(16) . ?
S1a O1a 1.379(19) . ?
S1a O2a 1.494(19) . ?
F1a C45a 1.29(2) . ?
C45a F4a 1.35(2) . ?
C45a F2a 1.29(2) . ?

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
P1 Te1b Ag1 106.936(19) . . ?
P1 C1 H1 107.24(8) . . ?
C2 C1 H1 107.24(15) . . ?
C2 C1 P1 111.58(18) . . ?
C3 C1 H1 107.24(15) . . ?
C3 C1 P1 112.23(19) . . ?
C3 C1 C2 111.0(2) . . ?
P2 Ag1 Te1b 128.994(17) . . y
P3 Ag1 Te1b 120.412(16) . . y
P3 Ag1 P2 110.537(19) . . y
Te1 Ag1 Te1b 12.670(19) . . y
Te1 Ag1 P2 137.78(5) . . y
Te1 Ag1 P3 110.30(4) . . y
O1 S1 O3 113.90(18) . . ?
O2 S1 O3 116.0(2) . . ?
O2 S1 O1 115.6(2) . . ?
C45 S1 O3 102.1(2) . . ?
C45 S1 O1 102.44(17) . . ?
C45 S1 O2 104.14(17) . . ?
C1 P1 Te1b 110.95(9) . . ?
C4 P1 Te1b 113.87(8) . . ?
C4 P1 C1 106.01(12) . . ?
C7 P1 Te1b 110.24(8) . . ?
C7 P1 C1 105.65(13) . . ?
C7 P1 C4 109.73(13) . . ?
Te1 P1 Te1b 14.20(2) . . ?
Te1 P1 C1 121.14(10) . . ?
Te1 P1 C4 100.34(9) . . ?
Te1 P1 C7 113.33(10) . . ?
C10 Fe1 C11 41.32(9) . . y
C12 Fe1 C11 40.49(10) . . y
C12 Fe1 C10 68.78(9) . . y
C15 Fe1 C11 111.25(9) . . y
C15 Fe1 C10 117.41(9) . . y
C15 Fe1 C12 133.49(9) . . y
C14 Fe1 C11 68.84(9) . . y
C14 Fe1 C10 41.01(9) . . y
C14 Fe1 C12 68.31(9) . . y
C14 Fe1 C15 148.42(9) . . y
C13 Fe1 C11 68.32(10) . . y
C13 Fe1 C10 68.63(10) . . y
C13 Fe1 C12 40.48(10) . . y
C13 Fe1 C15 170.99(9) . . y
C13 Fe1 C14 40.46(9) . . y
C17 Fe1 C11 145.50(10) . . y
C17 Fe1 C10 170.58(10) . . y
C17 Fe1 C12 113.03(11) . . y
C17 Fe1 C15 68.61(9) . . y
C17 Fe1 C14 130.15(10) . . y
C17 Fe1 C13 106.36(10) . . y
C16 Fe1 C11 116.06(9) . . y
C16 Fe1 C10 148.83(9) . . y
C16 Fe1 C12 108.51(10) . . y
C16 Fe1 C15 40.95(9) . . y
C16 Fe1 C14 169.07(9) . . y
C16 Fe1 C13 130.52(10) . . y
C16 Fe1 C17 40.37(10) . . y
C19 Fe1 C11 135.40(10) . . y
C19 Fe1 C10 110.63(9) . . y
C19 Fe1 C12 174.21(9) . . y
C19 Fe1 C15 41.23(9) . . y
C19 Fe1 C14 115.30(9) . . y
C19 Fe1 C13 145.14(10) . . y
C19 Fe1 C17 68.55(10) . . y
C19 Fe1 C16 68.82(10) . . y
C18 Fe1 C11 173.86(10) . . y
C18 Fe1 C10 132.85(10) . . y
C18 Fe1 C12 143.91(10) . . y
C18 Fe1 C15 68.73(10) . . y
C18 Fe1 C14 107.78(10) . . y
C18 Fe1 C13 112.74(10) . . y
C18 Fe1 C17 40.57(11) . . y
C18 Fe1 C16 68.22(11) . . y
C18 Fe1 C19 40.66(10) . . y
C10 P2 Ag1 110.19(7) . . ?
C26 P2 Ag1 111.99(7) . . ?
C26 P2 C10 103.97(10) . . ?
C20 P2 Ag1 122.18(7) . . ?
C20 P2 C10 103.62(10) . . ?
C20 P2 C26 103.14(10) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C32 P3 Ag1 111.51(7) . . ?
C15 P3 Ag1 111.18(7) . . ?
C15 P3 C32 104.03(10) . . ?
C38 P3 Ag1 122.28(8) . . ?
C38 P3 C32 103.11(10) . . ?
C38 P3 C15 102.92(11) . . ?
H3a C3 C1 109.5 . . ?
H3b C3 C1 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 C1 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H4 C4 P1 107.35(8) . . ?
C6 C4 P1 111.2(2) . . ?
C6 C4 H4 107.35(17) . . ?
C5 C4 P1 111.2(2) . . ?
C5 C4 H4 107.35(15) . . ?
C5 C4 C6 112.2(2) . . ?
H7 C7 P1 105.30(10) . . ?
C8 C7 P1 114.24(19) . . ?
C8 C7 H7 105.30(16) . . ?
C9 C7 P1 113.54(18) . . ?
C9 C7 H7 105.30(15) . . ?
C9 C7 C8 112.1(2) . . ?
H6a C6 C4 109.5 . . ?
H6b C6 C4 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C4 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H5a C5 C4 109.5 . . ?
H5b C5 C4 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C4 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H11 C11 Fe1 125.87(6) . . ?
C10 C11 Fe1 69.55(12) . . ?
C10 C11 H11 125.87(13) . . ?
C12 C11 Fe1 70.35(14) . . ?
C12 C11 H11 125.87(13) . . ?
C12 C11 C10 108.3(2) . . ?
P2 C10 Fe1 125.14(11) . . ?
C11 C10 Fe1 69.12(13) . . ?
C11 C10 P2 123.81(17) . . ?
C14 C10 Fe1 69.51(13) . . ?
C14 C10 P2 129.25(17) . . ?
C14 C10 C11 106.9(2) . . ?
C32 C33 H33 119.46(13) . . ?
C34 C33 H33 119.46(14) . . ?
C34 C33 C32 121.1(2) . . ?
C33 C32 P3 117.80(17) . . ?
C37 C32 P3 123.73(17) . . ?
C37 C32 C33 118.5(2) . . ?
C30 C31 H31 120.01(14) . . ?
C26 C31 H31 120.01(13) . . ?
C26 C31 C30 120.0(2) . . ?
H30 C30 C31 119.85(14) . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.85(13) . . ?
H29 C29 C30 119.94(13) . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 119.94(14) . . ?
H28 C28 C29 120.04(14) . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.04(14) . . ?
H27 C27 C28 119.91(14) . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.91(13) . . ?
C31 C26 P2 118.74(17) . . ?
C27 C26 P2 121.79(17) . . ?
C27 C26 C31 119.4(2) . . ?
H34 C34 C33 119.91(14) . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.91(14) . . ?
C11 C12 Fe1 69.16(13) . . ?
H12 C12 Fe1 125.91(7) . . ?
H12 C12 C11 125.91(13) . . ?
C13 C12 Fe1 69.76(13) . . ?
C13 C12 C11 108.2(2) . . ?
C13 C12 H12 125.91(14) . . ?
H35 C35 C34 120.23(14) . . ?
C36 C35 C34 119.5(2) . . ?
C36 C35 H35 120.23(14) . . ?
P3 C15 Fe1 125.28(11) . . ?
C16 C15 Fe1 69.96(13) . . ?
C16 C15 P3 130.14(17) . . ?
C19 C15 Fe1 69.21(12) . . ?
C19 C15 P3 122.48(17) . . ?
C19 C15 C16 107.4(2) . . ?
C10 C14 Fe1 69.48(13) . . ?
H14 C14 Fe1 125.82(7) . . ?
H14 C14 C10 125.82(13) . . ?
C13 C14 Fe1 70.14(14) . . ?
C13 C14 C10 108.4(2) . . ?
C13 C14 H14 125.82(14) . . ?
C12 C13 Fe1 69.76(13) . . ?
C14 C13 Fe1 69.40(13) . . ?
C14 C13 C12 108.3(2) . . ?
H13 C13 Fe1 125.84(7) . . ?
H13 C13 C12 125.84(14) . . ?
H13 C13 C14 125.84(14) . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C44 C38 P3 118.2(2) . . ?
C39 C38 P3 122.65(19) . . ?
C39 C38 C44 119.1(2) . . ?
H17 C17 Fe1 125.86(7) . . ?
C16 C17 Fe1 69.88(14) . . ?
C16 C17 H17 125.86(15) . . ?
C18 C17 Fe1 69.58(15) . . ?
C18 C17 H17 125.86(14) . . ?
C18 C17 C16 108.3(2) . . ?
C15 C16 Fe1 69.09(13) . . ?
C17 C16 Fe1 69.74(15) . . ?
C17 C16 C15 108.1(2) . . ?
H16 C16 Fe1 125.93(7) . . ?
H16 C16 C15 125.93(13) . . ?
H16 C16 C17 125.93(15) . . ?
H37 C37 C32 119.78(13) . . ?
C36 C37 C32 120.4(2) . . ?
C36 C37 H37 119.78(14) . . ?
C37 C36 C35 120.3(2) . . ?
H36 C36 C35 119.87(14) . . ?
H36 C36 C37 119.87(14) . . ?
S1 C45 F1 109.9(2) . . ?
F2 C45 F1 103.8(3) . . ?
F2 C45 S1 114.8(3) . . ?
F4 C45 F1 107.6(3) . . ?
F4 C45 S1 113.6(3) . . ?
F4 C45 F2 106.5(3) . . ?
H44 C44 C38 120.37(16) . . ?
C43 C44 C38 119.3(3) . . ?
C43 C44 H44 120.4(2) . . ?
H43 C43 C44 119.5(2) . . ?
C41 C43 C44 120.9(3) . . ?
C41 C43 H43 119.55(18) . . ?
H41 C41 C43 120.18(18) . . ?
C40 C41 C43 119.6(3) . . ?
C40 C41 H41 120.18(19) . . ?
H40 C40 C41 119.69(19) . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40 119.69(19) . . ?
C40 C39 C38 120.5(3) . . ?
H39 C39 C38 119.77(15) . . ?
H39 C39 C40 119.77(19) . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
C22 C21 H21 119.77(15) . . ?
C20 C21 H21 119.77(13) . . ?
C20 C21 C22 120.5(2) . . ?
H22 C22 C21 120.13(15) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.13(15) . . ?
C21 C20 P2 119.36(17) . . ?
C25 C20 P2 121.43(18) . . ?
C25 C20 C21 119.1(2) . . ?
C15 C19 Fe1 69.56(12) . . ?
H19 C19 Fe1 126.06(7) . . ?
H19 C19 C15 126.06(13) . . ?
C18 C19 Fe1 70.08(14) . . ?
C18 C19 C15 107.9(2) . . ?
C18 C19 H19 126.06(15) . . ?
C17 C18 Fe1 69.85(14) . . ?
C19 C18 Fe1 69.26(13) . . ?
C19 C18 C17 108.3(2) . . ?
H18 C18 Fe1 125.84(8) . . ?
H18 C18 C17 125.84(14) . . ?
H18 C18 C19 125.84(15) . . ?
H23 C23 C22 119.88(15) . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.88(14) . . ?
H24 C24 C23 119.96(14) . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.96(15) . . ?
C24 C25 C20 120.3(2) . . ?
H25 C25 C20 119.85(14) . . ?
H25 C25 C24 119.85(15) . . ?
O3a S1a C45a 99.4(11) . . ?
O1a S1a C45a 101.2(12) . . ?
O1a S1a O3a 123.7(13) . . ?
O2a S1a C45a 95.1(11) . . ?
O2a S1a O3a 118.2(12) . . ?
O2a S1a O1a 111.3(12) . . ?
F1a C45a S1a 114.0(15) . . ?
F4a C45a S1a 112.4(13) . . ?
F4a C45a F1a 102.8(16) . . ?
F2a C45a S1a 117.6(15) . . ?
F2a C45a F1a 97.6(15) . . ?
F2a C45a F4a 110.7(15) . . ?
P1 Te1 Ag1 108.86(9) . . ?

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
Fe1 C11 C10 P2 119.07(7) . . . . ?
Fe1 C11 C10 C14 -59.50(14) . . . . ?
Fe1 C11 C12 C13 59.04(15) . . . . ?
Fe1 C10 C11 C12 59.95(14) . . . . ?
Fe1 C10 C14 C13 -59.58(15) . . . . ?
Fe1 C12 C11 C10 -59.45(14) . . . . ?
Fe1 C12 C13 C14 58.87(16) . . . . ?
Fe1 C15 C16 C17 -58.99(15) . . . . ?
Fe1 C15 C19 C18 59.85(15) . . . . ?
Fe1 C14 C10 P2 -119.21(8) . . . . ?
Fe1 C14 C10 C11 59.25(13) . . . . ?
Fe1 C14 C13 C12 -59.09(16) . . . . ?
Fe1 C13 C12 C11 -58.66(15) . . . . ?
Fe1 C13 C14 C10 59.17(14) . . . . ?
Fe1 C17 C16 C15 58.58(14) . . . . ?
Fe1 C17 C18 C19 -58.75(16) . . . . ?
Fe1 C16 C15 P3 -119.77(8) . . . . ?
Fe1 C16 C15 C19 59.33(14) . . . . ?
Fe1 C16 C17 C18 -59.18(16) . . . . ?
Fe1 C19 C15 P3 119.38(6) . . . . ?
Fe1 C19 C15 C16 -59.81(14) . . . . ?
Fe1 C19 C18 C17 59.11(16) . . . . ?
Fe1 C18 C17 C16 59.37(16) . . . . ?
Fe1 C18 C19 C15 -59.52(14) . . . . ?
P2 C10 C11 C12 179.02(19) . . . . ?
P2 C10 C14 C13 -178.8(2) . . . . ?
P2 C26 C31 C30 -175.67(17) . . . . ?
P2 C26 C27 C28 175.65(19) . . . . ?
P2 C20 C21 C22 178.00(18) . . . . ?
P2 C20 C25 C24 -177.81(18) . . . . ?
P3 C32 C33 C34 -178.53(19) . . . . ?
P3 C32 C37 C36 178.23(19) . . . . ?
P3 C15 C16 C17 -178.8(2) . . . . ?
P3 C15 C19 C18 179.2(2) . . . . ?
P3 C38 C44 C43 -177.86(19) . . . . ?
P3 C38 C39 C40 178.10(19) . . . . ?
C11 C10 C14 C13 -0.3(2) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C10 C14 C13 C12 0.1(2) . . . . ?
C33 C32 C37 C36 -1.6(3) . . . . ?
C33 C34 C35 C36 -1.0(3) . . . . ?
C32 C37 C36 C35 0.6(3) . . . . ?
C31 C30 C29 C28 -1.7(3) . . . . ?
C31 C26 C27 C28 -2.3(3) . . . . ?
C30 C29 C28 C27 1.8(3) . . . . ?
C29 C28 C27 C26 0.2(3) . . . . ?
C34 C35 C36 C37 0.7(3) . . . . ?
C15 C16 C17 C18 -0.6(2) . . . . ?
C15 C19 C18 C17 -0.4(2) . . . . ?
C38 C44 C43 C41 -0.5(3) . . . . ?
C38 C39 C40 C41 -0.0(3) . . . . ?
C44 C43 C41 C40 -0.6(3) . . . . ?
C43 C41 C40 C39 0.9(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C21 C20 C25 C24 -0.7(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C20 C25 C24 C23 -0.1(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Te1b Te1 1 0.6000 0.0010 0.0054

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
F1 S1 1 8
F1 F2 1 9
F1 F4 1 10
F1 C45 1 1
S1 F2 1 11
S1 O3 1 2
S1 F4 1 12
S1 O1 1 3
S1 O2 1 4
S1 C45 1 5
F2 F4 1 13
F2 C45 1 6
O3 O1 1 14
O3 O2 1 15
O3 C45 1 16
F4 C45 1 7
O1 O2 1 17
O1 C45 1 18
O2 C45 1 19
S1a C45a 1 5
S1a F4a 1 12
S1a F2a 1 11
S1a O3a 1 2
S1a O1a 1 3
S1a O2a 1 4
F1a S1a 1 8
F1a C45a 1 1
F1a F4a 1 10
F1a F2a 1 9
F4a C45a 1 7
F2a C45a 1 6
F2a F4a 1 13
O3a C45a 1 16
O3a O1a 1 14
O3a O2a 1 15
O1a C45a 1 18
O1a O2a 1 17
O2a C45a 1 19

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.3190 0.0291 0.0291
2 0.0200 1.4263 0.0203 0.0203
3 0.0200 1.4099 0.0311 0.0311
4 0.0200 1.4613 0.0326 0.0326
5 0.0200 1.7817 0.0137 0.0137
6 0.0200 1.3046 0.0162 0.0162
7 0.0200 1.3258 0.0194 0.0194
8 0.0400 2.5814 0.0044 0.0044
9 0.0400 2.0204 0.0803 0.0803
10 0.0400 2.1006 0.0413 0.0413
11 0.0400 2.6320 0.0058 0.0058
12 0.0400 2.6032 0.0059 0.0059
13 0.0400 2.1359 0.0306 0.0306
14 0.0400 2.4382 0.0177 0.0177
15 0.0400 2.4636 0.0255 0.0255
16 0.0400 2.4810 0.0490 0.0490
17 0.0400 2.4004 0.0284 0.0284
18 0.0400 2.4888 0.0440 0.0440
19 0.0400 2.4838 0.0692 0.0692

loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
F1 S1 0.004000 -0.004864 0.001244 0.002987
F1 S1 0.004000 -0.004864 0.001244 0.002987
F1 F2 0.004000 -0.018304 -0.033205 0.001527
F1 F2 0.004000 -0.018304 -0.033205 0.001527
F1 F4 0.004000 -0.104085 -0.013911 -0.000451
F1 F4 0.004000 -0.104085 -0.013911 -0.000451
F1 C45 0.004000 -0.021421 -0.010136 0.003323
F1 C45 0.004000 -0.021421 -0.010136 0.003323
S1 F2 0.004000 0.023301 0.012659 -0.002309
S1 F2 0.004000 0.023301 0.012659 -0.002309
S1 O3 0.004000 0.019358 0.015321 0.000504
S1 O3 0.004000 0.019358 0.015321 0.000504
S1 F4 0.004000 0.028241 0.030155 -0.004103
S1 F4 0.004000 0.028241 0.030155 -0.004103
S1 O1 0.004000 0.010018 0.010549 -0.001519
S1 O1 0.004000 0.010018 0.010549 -0.001519
S1 O2 0.004000 0.010454 -0.009785 -0.001094
S1 O2 0.004000 0.010454 -0.009785 -0.001094
S1 C45 0.004000 0.007318 0.009376 0.001084
S1 C45 0.004000 0.007318 0.009376 0.001084
F2 F4 0.004000 -0.002529 -0.025333 0.001888
F2 F4 0.004000 -0.002529 -0.025333 0.001888
F2 C45 0.004000 -0.010010 -0.000277 -0.001206
F2 C45 0.004000 -0.010010 -0.000277 -0.001206
O3 O1 0.004000 0.029645 -0.021403 0.000397
O3 O1 0.004000 0.029645 -0.021403 0.000397
O3 O2 0.004000 0.073548 -0.032209 0.000899
O3 O2 0.004000 0.073548 -0.032209 0.000899
O3 C45 0.004000 0.007542 0.043794 0.010843
O3 C45 0.004000 0.007542 0.043794 0.010843
F4 C45 0.004000 -0.010794 0.003770 -0.005788
F4 C45 0.004000 -0.010794 0.003770 -0.005788
O1 O2 0.004000 -0.015837 -0.030491 -0.002230
O1 O2 0.004000 -0.015837 -0.030491 -0.002230
O1 C45 0.004000 -0.006347 0.006073 -0.000460
O1 C45 0.004000 -0.006347 0.006073 -0.000460
O2 C45 0.004000 0.007136 -0.001776 -0.002791
O2 C45 0.004000 0.007136 -0.001776 -0.002791

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
Te1b 0.0500

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
S1a C45a 0.0010
S1a O3a 0.0020
S1a O1a 0.0020
S1a O2a 0.0020
F1a C45a 0.0020
C45a F4a 0.0020
C45a F2a 0.0020

