# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Ag3B6O10I_413K
_audit_block_doi                 10.5517/ccdc.csd.cc2b9v4n
_database_code_depnum_ccdc_archive 'CCDC 2154411'
loop_
_audit_author_name
_audit_author_address
'Sergey Volkov'
;KSC RAS
Russia
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'Ag3 B6 I1 O10'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ag3 B6 O10 I'
_chemical_formula_weight         675.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P -2xabc;-2yb;-2zac'
_symmetry_Int_Tables_number      62

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2

_cell_length_a                   12.7428(6)
_cell_length_b                   9.5341(3)
_cell_length_c                   8.5326(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1036.64(7)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    2095
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      29.05
_cell_measurement_temperature    413(5)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.3273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1216

_exptl_absorpt_coefficient_mu    8.634
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.056
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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_correction_T_min  0.431
_exptl_absorpt_correction_T_max  0.727
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      413
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            4881
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_full        27.27
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1296
_reflns_number_gt                969
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_gt          0.0741
_refine_ls_R_factor_all          0.0794
_refine_ls_wR_factor_ref         0.0761
_refine_ls_goodness_of_fit_ref   3.24
_refine_ls_goodness_of_fit_gt    3.74
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1296
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0022
_refine_ls_shift/su_mean         0.0003
_refine_diff_density_max         1.50
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag -0.8971 1.1015 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'Superflip (Palatinus L. & Chapuis G.,2007)'
_computing_structure_refinement  
'Jana2006 (Petricek, V., Dusek, M. & Palatinus L., 2014)'
_computing_molecular_graphics    'Vesta (Momma, Izumi, 2008)'
_computing_publication_material  
'Jana2006 (Petricek, V., Dusek, M. & Palatinus L., 2014)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.43284(19) 0.25 0.3456(2) Uani 0.0728(6) 4 1 d . . .
Ag1 Ag 0.10982(17) 0.25 0.0072(5) Uani 0.0836(19) 4 0.799(6) d . . .
Ag2 Ag 0.4993(6) 0.0753(3) 0.1102(14) Uani 0.087(2) 8 0.351(7) d . . .
Ag3 Ag 0.6758(6) 0.25 0.2373(6) Uani 0.0982(15) 4 0.532(5) d . . .
Ag4 Ag 0.0338(5) 0.0376(6) -0.0548(7) Uani 0.118(3) 8 0.234(3) d . . .
Ag5 Ag 0.5514(12) 0.1222(13) 0.1792(8) Uani 0.118(5) 8 0.249(9) d . . .
O1 O 0.5799(3) -0.1272(4) 0.1797(6) Uani 0.0276(15) 8 1 d . . .
O2 O 0.4227(4) -0.25 0.2242(8) Uani 0.0243(19) 4 1 d . . .
O3 O 0.8278(3) -0.1271(4) 0.4736(5) Uani 0.0227(13) 8 1 d . . .
O4 O 0.7344(4) -0.25 0.2676(7) Uani 0.0120(16) 4 1 d . . .
O5 O 0.2454(4) -0.0931(4) 0.4498(5) Uani 0.0215(13) 8 1 d . . .
O6 O 0.7121(4) -0.0002(4) 0.3072(5) Uani 0.0237(14) 8 1 d . . .
B1 B 0.2346(6) 0.0128(6) 0.5562(8) Uani 0.0167(19) 8 1 d . . .
B2 B 0.6928(5) -0.1131(7) 0.2001(8) Uani 0.0141(18) 8 1 d . . .
B3 B 0.5275(8) -0.25 0.1941(11) Uani 0.015(3) 4 1 d . . .
B4 B 0.3294(7) -0.25 0.1273(11) Uani 0.013(3) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333


I1 I 0.0037(3) 0 0 0.0032(4) 0 0.0067(4) 0 -0.0036(5) 0 -0.0070(10)
Ag1 Ag 0 0 0.0037(4) -0.0104(8) 0 0.0104(7) 0 -0.0086(11) 0 0.034(2)
Ag2 Ag 0.0072(11) 0.0050(6) 0.0119(17) 0 0.0073(9) 0.024(4) 0 0 0 0.172(14)
Ag3 Ag 0.023(2) 0 -0.0229(14) -0.0074(8) 0 -0.0107(14) 0 -0.0007(8) 0 0.028(3)

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
I1 I 0 0 0.00068(16) -0.00062(19) 0 0.0008(2) 0 0 0 0 0 0 0.0041(5) 0 0
Ag1 Ag 0 0 0 0.0011(3) 0 0.0015(3) 0 0 0 0 0.025(5) 0 0.0035(10) 0 0
Ag2 Ag 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.16(3)

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Ag1 . 4_555 2.582(4) ?
I1 Ag2 . . 2.743(9) ?
I1 Ag2 . 7_555 2.743(9) ?
I1 Ag3 . . 3.231(7) ?
I1 Ag3 . 4_455 3.351(8) ?
I1 Ag4 . 2_555 2.902(5) ?
I1 Ag4 . 4_555 2.990(6) ?
I1 Ag4 . 6_555 2.990(6) ?
I1 Ag4 . 8_555 2.902(5) ?
I1 Ag5 . . 2.405(13) ?
I1 Ag5 . 7_555 2.405(13) ?
Ag1 Ag3 . 4_455 2.337(7) ?
Ag1 Ag4 . . 2.306(6) ?
Ag1 Ag4 . 3_555 3.322(6) ?
Ag1 Ag4 . 5_555 3.322(6) ?
Ag1 Ag4 . 7_555 2.306(6) ?
Ag1 Ag5 . 4_455 3.033(9) ?
Ag1 Ag5 . 6_455 3.033(9) ?
Ag1 O2 . 2_554 2.450(8) ?
Ag1 O5 . 2_554 2.425(5) ?
Ag1 O5 . 8_554 2.425(5) ?
Ag2 Ag2 . 5_655 2.366(14) ?
Ag2 Ag2 . 7_555 3.332(4) ?
Ag2 Ag3 . . 3.002(9) ?
Ag2 Ag4 . 2_555 3.083(12) ?
Ag2 Ag5 . . 0.994(15) ?
Ag2 Ag5 . 5_655 3.172(13) ?
Ag2 Ag5 . 7_555 3.017(13) ?
Ag2 O1 . . 2.266(7) ?
Ag2 O3 . 2_654 2.542(10) ?
Ag3 Ag5 . . 2.059(15) ?
Ag3 Ag5 . 7_555 2.059(15) ?
Ag3 O3 . 2_654 2.537(6) ?
Ag3 O3 . 8_654 2.537(6) ?
Ag3 O6 . . 2.502(4) ?
Ag3 O6 . 7_555 2.502(4) ?
Ag4 Ag4 . 5_555 1.460(8) ?
Ag4 Ag5 . 2_554 2.942(11) ?
Ag4 Ag5 . 6_455 3.313(9) ?
Ag5 Ag5 . 7_555 2.436(17) ?
Ag5 O1 . . 2.406(13) ?
Ag5 O3 . 2_654 2.334(12) ?
Ag5 O6 . . 2.598(15) ?
B1 O3 . 5_656 1.373(7) ?
B1 O5 . . 1.364(7) ?
B1 O6 . 5_656 1.354(8) ?
B2 Ag5 . . 2.883(15) ?
B2 O1 . . 1.455(8) ?
B2 O4 . . 1.522(7) ?
B2 O5 . 6_555 1.457(8) ?
B2 O6 . . 1.433(8) ?
B3 O1 . . 1.354(7) ?
B3 O1 . 7_545 1.354(7) ?
B3 O2 . . 1.360(12) ?
B4 O2 . . 1.448(11) ?
B4 O3 . 4_445 1.454(7) ?
B4 O3 . 6_455 1.454(7) ?
B4 O4 . 4_445 1.506(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ag1 I1 Ag2 4_555 . . 95.0(2) ?
Ag1 I1 Ag2 4_555 . 7_555 95.0(2) ?
Ag1 I1 Ag3 4_555 . . 45.74(13) ?
Ag1 I1 Ag3 4_555 . 4_455 163.06(15) ?
Ag1 I1 Ag4 4_555 . 2_555 74.30(13) ?
Ag1 I1 Ag4 4_555 . 4_555 48.21(12) ?
Ag1 I1 Ag4 4_555 . 6_555 48.21(12) ?
Ag1 I1 Ag4 4_555 . 8_555 74.30(13) ?
Ag1 I1 Ag5 4_555 . . 74.8(3) ?
Ag1 I1 Ag5 4_555 . 7_555 74.8(3) ?
Ag2 I1 Ag2 . . 7_555 74.8(2) ?
Ag2 I1 Ag3 . . . 59.67(17) ?
Ag2 I1 Ag3 . . 4_455 98.46(19) ?
Ag2 I1 Ag4 . . 2_555 66.1(2) ?
Ag2 I1 Ag4 . . 4_555 135.7(2) ?
Ag2 I1 Ag4 . . 6_555 83.9(2) ?
Ag2 I1 Ag4 . . 8_555 137.99(19) ?
Ag2 I1 Ag5 . . . 21.0(4) ?
Ag2 I1 Ag5 . . 7_555 71.4(3) ?
Ag2 I1 Ag3 7_555 . . 59.67(17) ?
Ag2 I1 Ag3 7_555 . 4_455 98.46(19) ?
Ag2 I1 Ag4 7_555 . 2_555 137.99(19) ?
Ag2 I1 Ag4 7_555 . 4_555 83.9(2) ?
Ag2 I1 Ag4 7_555 . 6_555 135.7(2) ?
Ag2 I1 Ag4 7_555 . 8_555 66.1(2) ?
Ag2 I1 Ag5 7_555 . . 71.4(3) ?
Ag2 I1 Ag5 7_555 . 7_555 21.0(4) ?
Ag3 I1 Ag3 . . 4_455 151.20(15) ?
Ag3 I1 Ag4 . . 2_555 86.75(14) ?
Ag3 I1 Ag4 . . 4_555 76.02(15) ?
Ag3 I1 Ag4 . . 6_555 76.02(15) ?
Ag3 I1 Ag4 . . 8_555 86.75(14) ?
Ag3 I1 Ag5 . . . 39.6(3) ?
Ag3 I1 Ag5 . . 7_555 39.6(3) ?
Ag3 I1 Ag4 4_455 . 2_555 101.83(13) ?
Ag3 I1 Ag4 4_455 . 4_555 123.13(14) ?
Ag3 I1 Ag4 4_455 . 6_555 123.13(14) ?
Ag3 I1 Ag4 4_455 . 8_555 101.83(13) ?
Ag3 I1 Ag5 4_455 . . 119.3(3) ?
Ag3 I1 Ag5 4_455 . 7_555 119.3(3) ?
Ag4 I1 Ag4 2_555 . 4_555 113.70(17) ?
Ag4 I1 Ag4 2_555 . 6_555 28.64(16) ?
Ag4 I1 Ag4 2_555 . 8_555 141.77(18) ?
Ag4 I1 Ag5 2_555 . . 66.6(3) ?
Ag4 I1 Ag5 2_555 . 7_555 124.0(4) ?
Ag4 I1 Ag4 4_555 . 6_555 85.24(16) ?
Ag4 I1 Ag4 4_555 . 8_555 28.64(16) ?
Ag4 I1 Ag5 4_555 . . 115.2(4) ?
Ag4 I1 Ag5 4_555 . 7_555 74.9(3) ?
Ag4 I1 Ag4 6_555 . 8_555 113.70(17) ?
Ag4 I1 Ag5 6_555 . . 74.9(3) ?
Ag4 I1 Ag5 6_555 . 7_555 115.2(4) ?
Ag4 I1 Ag5 8_555 . . 124.0(4) ?
Ag4 I1 Ag5 8_555 . 7_555 66.6(3) ?
Ag5 I1 Ag5 . . 7_555 60.9(4) ?
I1 Ag1 Ag3 4_455 . 4_455 82.0(2) ?
I1 Ag1 Ag4 4_455 . . 75.20(16) ?
I1 Ag1 Ag4 4_455 . 3_555 57.26(11) ?
I1 Ag1 Ag4 4_455 . 5_555 57.26(11) ?
I1 Ag1 Ag4 4_455 . 7_555 75.20(16) ?
I1 Ag1 Ag5 4_455 . 4_455 49.9(3) ?
I1 Ag1 Ag5 4_455 . 6_455 49.9(3) ?
I1 Ag1 O2 4_455 . 2_554 109.39(17) ?
I1 Ag1 O5 4_455 . 2_554 139.70(12) ?
I1 Ag1 O5 4_455 . 8_554 139.70(12) ?
Ag3 Ag1 Ag4 4_455 . . 111.41(18) ?
Ag3 Ag1 Ag4 4_455 . 3_555 94.82(16) ?
Ag3 Ag1 Ag4 4_455 . 5_555 94.82(16) ?
Ag3 Ag1 Ag4 4_455 . 7_555 111.41(18) ?
Ag3 Ag1 Ag5 4_455 . 4_455 42.7(3) ?
Ag3 Ag1 Ag5 4_455 . 6_455 42.7(3) ?
Ag3 Ag1 O2 4_455 . 2_554 168.6(2) ?
Ag3 Ag1 O5 4_455 . 2_554 85.09(19) ?
Ag3 Ag1 O5 4_455 . 8_554 85.09(19) ?
Ag4 Ag1 Ag4 . . 3_555 121.4(2) ?
Ag4 Ag1 Ag4 . . 5_555 21.84(18) ?
Ag4 Ag1 Ag4 . . 7_555 122.8(2) ?
Ag4 Ag1 Ag5 . . 4_455 116.9(3) ?
Ag4 Ag1 Ag5 . . 6_455 75.3(3) ?
Ag4 Ag1 O2 . . 2_554 72.72(17) ?
Ag4 Ag1 O5 . . 2_554 74.44(18) ?
Ag4 Ag1 O5 . . 8_554 144.6(2) ?
Ag4 Ag1 Ag4 3_555 . 5_555 111.29(16) ?
Ag4 Ag1 Ag4 3_555 . 7_555 21.84(18) ?
Ag4 Ag1 Ag5 3_555 . 4_455 54.9(3) ?
Ag4 Ag1 Ag5 3_555 . 6_455 95.1(3) ?
Ag4 Ag1 O2 3_555 . 2_554 91.57(14) ?
Ag4 Ag1 O5 3_555 . 2_554 162.38(16) ?
Ag4 Ag1 O5 3_555 . 8_554 86.24(14) ?
Ag4 Ag1 Ag4 5_555 . 7_555 121.4(2) ?
Ag4 Ag1 Ag5 5_555 . 4_455 95.1(3) ?
Ag4 Ag1 Ag5 5_555 . 6_455 54.9(3) ?
Ag4 Ag1 O2 5_555 . 2_554 91.57(14) ?
Ag4 Ag1 O5 5_555 . 2_554 86.24(14) ?
Ag4 Ag1 O5 5_555 . 8_554 162.38(16) ?
Ag4 Ag1 Ag5 7_555 . 4_455 75.3(3) ?
Ag4 Ag1 Ag5 7_555 . 6_455 116.9(3) ?
Ag4 Ag1 O2 7_555 . 2_554 72.72(17) ?
Ag4 Ag1 O5 7_555 . 2_554 144.6(2) ?
Ag4 Ag1 O5 7_555 . 8_554 74.44(18) ?
Ag5 Ag1 Ag5 4_455 . 6_455 47.4(3) ?
Ag5 Ag1 O2 4_455 . 2_554 145.9(3) ?
Ag5 Ag1 O5 4_455 . 2_554 127.7(3) ?
Ag5 Ag1 O5 4_455 . 8_554 96.7(3) ?
Ag5 Ag1 O2 6_455 . 2_554 145.9(3) ?
Ag5 Ag1 O5 6_455 . 2_554 96.7(3) ?
Ag5 Ag1 O5 6_455 . 8_554 127.7(3) ?
O2 Ag1 O5 2_554 . 2_554 85.98(18) ?
O2 Ag1 O5 2_554 . 8_554 85.98(18) ?
O5 Ag1 O5 2_554 . 8_554 76.18(15) ?
I1 Ag2 Ag2 . . 5_655 162.3(4) ?
I1 Ag2 Ag2 . . 7_555 52.6(2) ?
I1 Ag2 Ag3 . . . 68.3(2) ?
I1 Ag2 Ag4 . . 2_555 59.4(3) ?
I1 Ag2 Ag5 . . . 60.0(9) ?
I1 Ag2 Ag5 . . 5_655 150.2(4) ?
I1 Ag2 Ag5 . . 7_555 49.1(2) ?
I1 Ag2 O1 . . . 117.7(5) ?
I1 Ag2 O3 . . 2_654 119.0(2) ?
Ag2 Ag2 Ag2 5_655 . 7_555 127.4(5) ?
Ag2 Ag2 Ag3 5_655 . . 128.2(4) ?
Ag2 Ag2 Ag4 5_655 . 2_555 121.7(3) ?
Ag2 Ag2 Ag5 5_655 . . 137.6(10) ?
Ag2 Ag2 Ag5 5_655 . 5_655 12.2(3) ?
Ag2 Ag2 Ag5 5_655 . 7_555 137.2(5) ?
Ag2 Ag2 O1 5_655 . . 71.8(3) ?
Ag2 Ag2 O3 5_655 . 2_654 75.3(4) ?
Ag2 Ag2 Ag3 7_555 . . 56.30(18) ?
Ag2 Ag2 Ag4 7_555 . 2_555 110.4(4) ?
Ag2 Ag2 Ag5 7_555 . . 63.2(7) ?
Ag2 Ag2 Ag5 7_555 . 5_655 126.4(4) ?
Ag2 Ag2 Ag5 7_555 . 7_555 17.1(3) ?
Ag2 Ag2 O1 7_555 . . 148.4(4) ?
Ag2 Ag2 O3 7_555 . 2_654 78.8(2) ?
Ag3 Ag2 Ag4 . . 2_555 87.8(3) ?
Ag3 Ag2 Ag5 . . . 15.3(7) ?
Ag3 Ag2 Ag5 . . 5_655 139.8(4) ?
Ag3 Ag2 Ag5 . . 7_555 40.0(3) ?
Ag3 Ag2 O1 . . . 92.2(3) ?
Ag3 Ag2 O3 . . 2_654 53.7(2) ?
Ag4 Ag2 Ag5 2_555 . . 72.5(8) ?
Ag4 Ag2 Ag5 2_555 . 5_655 119.1(3) ?
Ag4 Ag2 Ag5 2_555 . 7_555 100.5(3) ?
Ag4 Ag2 O1 2_555 . . 61.4(3) ?
Ag4 Ag2 O3 2_555 . 2_654 127.7(4) ?
Ag5 Ag2 Ag5 . . 5_655 149.8(10) ?
Ag5 Ag2 Ag5 . . 7_555 46.1(8) ?
Ag5 Ag2 O1 . . . 85.7(9) ?
Ag5 Ag2 O3 . . 2_654 66.7(8) ?
Ag5 Ag2 Ag5 5_655 . 7_555 139.8(4) ?
Ag5 Ag2 O1 5_655 . . 77.9(3) ?
Ag5 Ag2 O3 5_655 . 2_654 86.3(4) ?
Ag5 Ag2 O1 7_555 . . 131.5(5) ?
Ag5 Ag2 O3 7_555 . 2_654 73.3(3) ?
O1 Ag2 O3 . . 2_654 83.8(3) ?
I1 Ag3 I1 . . 4_555 175.6(2) ?
I1 Ag3 Ag1 . . 4_555 52.30(15) ?
I1 Ag3 Ag2 . . . 52.1(2) ?
I1 Ag3 Ag2 . . 7_555 52.1(2) ?
I1 Ag3 Ag5 . . . 48.0(4) ?
I1 Ag3 Ag5 . . 7_555 48.0(4) ?
I1 Ag3 O3 . . 2_654 103.7(2) ?
I1 Ag3 O3 . . 8_654 103.7(2) ?
I1 Ag3 O6 . . . 96.3(2) ?
I1 Ag3 O6 . . 7_555 96.3(2) ?
I1 Ag3 Ag1 4_555 . 4_555 123.3(2) ?
I1 Ag3 Ag2 4_555 . . 131.0(2) ?
I1 Ag3 Ag2 4_555 . 7_555 131.0(2) ?
I1 Ag3 Ag5 4_555 . . 134.5(4) ?
I1 Ag3 Ag5 4_555 . 7_555 134.5(4) ?
I1 Ag3 O3 4_555 . 2_654 80.23(19) ?
I1 Ag3 O3 4_555 . 8_654 80.23(19) ?
I1 Ag3 O6 4_555 . . 82.5(2) ?
I1 Ag3 O6 4_555 . 7_555 82.5(2) ?
Ag1 Ag3 Ag2 4_555 . . 93.9(3) ?
Ag1 Ag3 Ag2 4_555 . 7_555 93.9(3) ?
Ag1 Ag3 Ag5 4_555 . . 87.0(3) ?
Ag1 Ag3 Ag5 4_555 . 7_555 87.0(3) ?
Ag1 Ag3 O3 4_555 . 2_654 145.2(2) ?
Ag1 Ag3 O3 4_555 . 8_654 145.2(2) ?
Ag1 Ag3 O6 4_555 . . 81.04(16) ?
Ag1 Ag3 O6 4_555 . 7_555 81.04(16) ?
Ag2 Ag3 Ag2 . . 7_555 67.4(2) ?
Ag2 Ag3 Ag5 . . . 7.3(3) ?
Ag2 Ag3 Ag5 . . 7_555 70.4(4) ?
Ag2 Ag3 O3 . . 2_654 53.8(2) ?
Ag2 Ag3 O3 . . 8_654 85.6(3) ?
Ag2 Ag3 O6 . . . 72.29(18) ?
Ag2 Ag3 O6 . . 7_555 138.9(3) ?
Ag2 Ag3 Ag5 7_555 . . 70.4(4) ?
Ag2 Ag3 Ag5 7_555 . 7_555 7.3(3) ?
Ag2 Ag3 O3 7_555 . 2_654 85.6(3) ?
Ag2 Ag3 O3 7_555 . 8_654 53.8(2) ?
Ag2 Ag3 O6 7_555 . . 138.9(3) ?
Ag2 Ag3 O6 7_555 . 7_555 72.29(18) ?
Ag5 Ag3 Ag5 . . 7_555 72.5(6) ?
Ag5 Ag3 O3 . . 2_654 60.0(3) ?
Ag5 Ag3 O3 . . 8_654 92.6(3) ?
Ag5 Ag3 O6 . . . 68.7(4) ?
Ag5 Ag3 O6 . . 7_555 139.8(5) ?
Ag5 Ag3 O3 7_555 . 2_654 92.6(3) ?
Ag5 Ag3 O3 7_555 . 8_654 60.0(3) ?
Ag5 Ag3 O6 7_555 . . 139.8(5) ?
Ag5 Ag3 O6 7_555 . 7_555 68.7(4) ?
O3 Ag3 O3 2_654 . 8_654 55.01(17) ?
O3 Ag3 O6 2_654 . . 76.96(15) ?
O3 Ag3 O6 2_654 . 7_555 130.9(2) ?
O3 Ag3 O6 8_654 . . 130.9(2) ?
O3 Ag3 O6 8_654 . 7_555 76.96(15) ?
O6 Ag3 O6 . . 7_555 144.9(3) ?
I1 Ag4 I1 2_554 . 4_455 151.4(2) ?
I1 Ag4 Ag1 2_554 . . 146.6(3) ?
I1 Ag4 Ag1 2_554 . 3_545 48.44(10) ?
I1 Ag4 Ag2 2_554 . 2_554 54.45(14) ?
I1 Ag4 Ag4 2_554 . 5_555 79.0(3) ?
I1 Ag4 Ag5 2_554 . 2_554 48.6(3) ?
I1 Ag4 Ag5 2_554 . 6_455 120.2(3) ?
I1 Ag4 Ag1 4_455 . . 56.58(14) ?
I1 Ag4 Ag1 4_455 . 3_545 104.41(18) ?
I1 Ag4 Ag2 4_455 . 2_554 137.0(2) ?
I1 Ag4 Ag4 4_455 . 5_555 72.3(3) ?
I1 Ag4 Ag5 4_455 . 2_554 130.7(4) ?
I1 Ag4 Ag5 4_455 . 6_455 44.5(3) ?
Ag1 Ag4 Ag1 . . 3_545 158.2(3) ?
Ag1 Ag4 Ag2 . . 2_554 125.2(3) ?
Ag1 Ag4 Ag4 . . 5_555 122.2(4) ?
Ag1 Ag4 Ag5 . . 2_554 141.9(3) ?
Ag1 Ag4 Ag5 . . 6_455 62.3(3) ?
Ag1 Ag4 Ag2 3_545 . 2_554 75.52(18) ?
Ag1 Ag4 Ag4 3_545 . 5_555 36.0(3) ?
Ag1 Ag4 Ag5 3_545 . 2_554 57.5(2) ?
Ag1 Ag4 Ag5 3_545 . 6_455 96.9(3) ?
Ag2 Ag4 Ag4 2_554 . 5_555 110.0(4) ?
Ag2 Ag4 Ag5 2_554 . 2_554 18.8(3) ?
Ag2 Ag4 Ag5 2_554 . 6_455 172.4(3) ?
Ag4 Ag4 Ag5 5_555 . 2_554 91.3(4) ?
Ag4 Ag4 Ag5 5_555 . 6_455 62.6(4) ?
Ag5 Ag4 Ag5 2_554 . 6_455 153.9(4) ?
I1 Ag5 Ag1 . . 4_555 55.23(18) ?
I1 Ag5 Ag2 . . . 99.1(11) ?
I1 Ag5 Ag2 . . 5_655 129.2(6) ?
I1 Ag5 Ag2 . . 7_555 59.5(3) ?
I1 Ag5 Ag3 . . . 92.4(4) ?
I1 Ag5 Ag4 . . 2_555 64.8(3) ?
I1 Ag5 Ag4 . . 6_555 60.6(2) ?
I1 Ag5 Ag5 . . 7_555 59.6(4) ?
I1 Ag5 O1 . . . 126.5(5) ?
I1 Ag5 O3 . . 2_654 148.0(6) ?
I1 Ag5 O6 . . . 118.3(3) ?
Ag1 Ag5 Ag2 4_555 . . 150.1(11) ?
Ag1 Ag5 Ag2 4_555 . 5_655 167.2(4) ?
Ag1 Ag5 Ag2 4_555 . 7_555 80.9(3) ?
Ag1 Ag5 Ag3 4_555 . . 50.3(3) ?
Ag1 Ag5 Ag4 4_555 . 2_555 67.53(19) ?
Ag1 Ag5 Ag4 4_555 . 6_555 42.33(14) ?
Ag1 Ag5 Ag5 4_555 . 7_555 66.3(3) ?
Ag1 Ag5 O1 4_555 . . 111.0(4) ?
Ag1 Ag5 O3 4_555 . 2_654 119.6(6) ?
Ag1 Ag5 O6 4_555 . . 67.4(3) ?
Ag2 Ag5 Ag2 . . 5_655 30.2(7) ?
Ag2 Ag5 Ag2 . . 7_555 99.6(9) ?
Ag2 Ag5 Ag3 . . . 157.4(10) ?
Ag2 Ag5 Ag4 . . 2_555 88.7(9) ?
Ag2 Ag5 Ag4 . . 6_555 114.7(10) ?
Ag2 Ag5 Ag5 . . 7_555 116.8(10) ?
Ag2 Ag5 O1 . . . 69.9(7) ?
Ag2 Ag5 O3 . . 2_654 90.3(8) ?
Ag2 Ag5 O6 . . . 125.0(9) ?
Ag2 Ag5 Ag2 5_655 . 7_555 111.8(4) ?
Ag2 Ag5 Ag3 5_655 . . 134.1(5) ?
Ag2 Ag5 Ag4 5_655 . 2_555 102.6(4) ?
Ag2 Ag5 Ag4 5_655 . 6_555 126.5(4) ?
Ag2 Ag5 Ag5 5_655 . 7_555 126.4(4) ?
Ag2 Ag5 O1 5_655 . . 56.3(3) ?
Ag2 Ag5 O3 5_655 . 2_654 64.0(3) ?
Ag2 Ag5 O6 5_655 . . 102.8(4) ?
Ag2 Ag5 Ag3 7_555 . . 69.6(4) ?
Ag2 Ag5 Ag4 7_555 . 2_555 124.4(5) ?
Ag2 Ag5 Ag4 7_555 . 6_555 114.0(4) ?
Ag2 Ag5 Ag5 7_555 . 7_555 17.1(4) ?
Ag2 Ag5 O1 7_555 . . 168.1(4) ?
Ag2 Ag5 O3 7_555 . 2_654 88.8(4) ?
Ag2 Ag5 O6 7_555 . . 133.2(5) ?
Ag3 Ag5 Ag4 . . 2_555 113.9(4) ?
Ag3 Ag5 Ag4 . . 6_555 87.9(3) ?
Ag3 Ag5 Ag5 . . 7_555 53.7(5) ?
Ag3 Ag5 O1 . . . 117.9(7) ?
Ag3 Ag5 O3 . . 2_654 70.2(5) ?
Ag3 Ag5 O6 . . . 63.8(4) ?
Ag4 Ag5 Ag4 2_555 . 6_555 26.14(16) ?
Ag4 Ag5 Ag5 2_555 . 7_555 121.2(4) ?
Ag4 Ag5 O1 2_555 . . 62.7(3) ?
Ag4 Ag5 O3 2_555 . 2_654 146.5(6) ?
Ag4 Ag5 O6 2_555 . . 74.6(3) ?
Ag4 Ag5 Ag5 6_555 . 7_555 104.1(3) ?
Ag4 Ag5 O1 6_555 . . 76.6(3) ?
Ag4 Ag5 O3 6_555 . 2_654 141.0(6) ?
Ag4 Ag5 O6 6_555 . . 62.4(2) ?
Ag5 Ag5 O1 7_555 . . 171.3(8) ?
Ag5 Ag5 O3 7_555 . 2_654 88.9(5) ?
Ag5 Ag5 O6 7_555 . . 116.7(6) ?
O1 Ag5 O3 . . 2_654 85.5(4) ?
O1 Ag5 O6 . . . 55.7(3) ?
O3 Ag5 O6 2_654 . . 78.8(5) ?
O3 B1 O5 5_656 . . 121.5(6) ?
O3 B1 O6 5_656 . 5_656 121.3(5) ?
O5 B1 O6 . . 5_656 117.2(5) ?
Ag5 B2 O1 . . . 56.4(4) ?
Ag5 B2 O4 . . . 155.3(5) ?
Ag5 B2 O5 . . 6_555 97.5(4) ?
Ag5 B2 O6 . . . 64.0(4) ?
O1 B2 O4 . . . 108.1(5) ?
O1 B2 O5 . . 6_555 111.2(5) ?
O1 B2 O6 . . . 108.4(5) ?
O4 B2 O5 . . 6_555 106.5(5) ?
O4 B2 O6 . . . 110.1(5) ?
O5 B2 O6 6_555 . . 112.5(5) ?
O1 B3 O1 . . 7_545 119.7(8) ?
O1 B3 O2 . . . 120.1(4) ?
O1 B3 O2 7_545 . . 120.1(4) ?
O2 B4 O3 . . 4_445 110.5(4) ?
O2 B4 O3 . . 6_455 110.5(4) ?
O2 B4 O4 . . 4_445 108.6(7) ?
O3 B4 O3 4_445 . 6_455 107.4(6) ?
O3 B4 O4 4_445 . 4_445 109.9(4) ?
O3 B4 O4 6_455 . 4_445 109.9(4) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_Ag3B6O10I_393K
_audit_block_doi                 10.5517/ccdc.csd.cc2b9v6q
_database_code_depnum_ccdc_archive 'CCDC 2154413'
loop_
_audit_author_name
_audit_author_address
'Sergey Volkov'
;KSC RAS
Russia
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'Ag3 B6 I1 O10'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ag3 B6 I1 O10'
_chemical_formula_weight         675.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P -2xabc;-2yb;-2zac'
_symmetry_Int_Tables_number      62

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2

_cell_length_a                   12.7477(5)
_cell_length_b                   9.5347(3)
_cell_length_c                   8.5287(3)
_cell_angle_alpha                90.000(3)
_cell_angle_beta                 90.000(3)
_cell_angle_gamma                90.000(3)
_cell_volume                     1036.63(6)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    1989
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      29.06
_cell_measurement_temperature    393(5)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.3274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1216

_exptl_absorpt_coefficient_mu    8.634
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.056
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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_correction_T_min  0.307
_exptl_absorpt_correction_T_max  0.811
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      393
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            4830
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         29.2
_diffrn_reflns_theta_full        27.24
_diffrn_measured_fraction_theta_max 0.87
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1296
_reflns_number_gt                960
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_gt          0.0744
_refine_ls_R_factor_all          0.0794
_refine_ls_wR_factor_ref         0.0761
_refine_ls_goodness_of_fit_ref   3.21
_refine_ls_goodness_of_fit_gt    3.73
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1296
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0359
_refine_ls_shift/su_mean         0.0021
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.52
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag -0.8971 1.1015 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.43229(19) 0.25 0.3457(2) Uani 0.0669(4) 4 1 d . . .
Ag1 Ag 0.10989(16) 0.25 0.0069(4) Uani 0.0625(6) 4 0.780(4) d . . .
Ag2 Ag 0.4950(4) 0.0742(4) 0.1081(15) Uani 0.084(2) 8 0.349(8) d . . .
Ag3 Ag 0.6756(6) 0.25 0.2365(6) Uani 0.0954(16) 4 0.537(5) d . . .
Ag4 Ag 0.0326(6) 0.0350(6) -0.0560(7) Uani 0.116(3) 8 0.225(3) d . . .
Ag5 Ag 0.5512(11) 0.1207(11) 0.1791(8) Uani 0.103(4) 8 0.267(9) d . . .
O1 O 0.5799(4) -0.1275(4) 0.1793(6) Uani 0.0246(15) 8 1 d . . .
O2 O 0.4228(5) -0.25 0.2231(8) Uani 0.021(2) 4 1 d . . .
O3 O 0.8277(4) -0.1266(4) 0.4738(6) Uani 0.0221(15) 8 1 d . . .
O4 O 0.7348(5) -0.25 0.2680(7) Uani 0.0110(17) 4 1 d . . .
O5 O 0.2453(4) -0.0929(4) 0.4500(6) Uani 0.0191(14) 8 1 d . . .
O6 O 0.7128(4) -0.0003(4) 0.3069(6) Uani 0.0233(15) 8 1 d . . .
B1 B 0.2341(6) 0.0128(6) 0.5559(9) Uani 0.017(2) 8 1 d . . .
B2 B 0.6934(6) -0.1129(7) 0.1984(9) Uani 0.0133(19) 8 1 d . . .
B3 B 0.5274(9) -0.25 0.1936(11) Uani 0.011(3) 4 1 d . . .
B4 B 0.3297(8) -0.25 0.1279(12) Uani 0.013(3) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333


I1 I 0.0034(3) 0 0 0.0032(4) 0 0.0065(4) 0 -0.0033(5) 0 -0.0067(10)
Ag1 Ag 0 0 0.0030(3) -0.0071(4) 0 0.0079(6) 0 -0.0069(7) 0 0.0249(18)
Ag2 Ag 0 0.0022(5) 0.0045(10) 0 0.0056(8) 0.006(3) -0.0021(12) 0 0 0.171(14)
Ag3 Ag 0.024(2) 0 -0.0214(15) -0.0059(8) 0 -0.0094(13) 0 -0.0003(9) 0 0.026(3)

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
Ag2 Ag 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.20(3)

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Ag1 . 4_555 2.589(3) ?
I1 Ag2 . . 2.749(10) ?
I1 Ag2 . 7_555 2.749(10) ?
I1 Ag3 . . 3.238(8) ?
I1 Ag3 . 4_455 3.347(8) ?
I1 Ag4 . 2_555 2.879(6) ?
I1 Ag4 . 4_555 3.009(6) ?
I1 Ag4 . 6_555 3.009(6) ?
I1 Ag4 . 8_555 2.879(6) ?
I1 Ag5 . . 2.416(11) ?
I1 Ag5 . 7_555 2.416(11) ?
Ag1 Ag3 . 4_455 2.343(7) ?
Ag1 Ag4 . . 2.337(6) ?
Ag1 Ag4 . 3_555 3.295(6) ?
Ag1 Ag4 . 5_555 3.295(6) ?
Ag1 Ag4 . 7_555 2.337(6) ?
Ag1 Ag5 . 4_455 3.041(9) ?
Ag1 Ag5 . 6_455 3.041(9) ?
Ag1 O2 . 2_554 2.457(7) ?
Ag1 O5 . 2_554 2.427(5) ?
Ag1 O5 . 8_554 2.427(5) ?
Ag2 Ag2 . 5_655 2.328(14) ?
Ag2 Ag2 . 7_555 3.353(6) ?
Ag2 Ag3 . . 3.051(9) ?
Ag2 Ag4 . 2_555 3.068(13) ?
Ag2 Ag5 . . 1.038(14) ?
Ag2 Ag5 . 5_655 3.131(13) ?
Ag2 Ag5 . 7_555 3.056(11) ?
Ag2 O1 . . 2.288(7) ?
Ag2 O3 . 2_654 2.583(9) ?
Ag3 Ag5 . . 2.067(14) ?
Ag3 Ag5 . 7_555 2.067(14) ?
Ag3 O3 . 2_654 2.531(7) ?
Ag3 O3 . 8_654 2.531(7) ?
Ag3 O6 . . 2.506(5) ?
Ag3 O6 . 7_555 2.506(5) ?
Ag4 Ag4 . 5_555 1.432(9) ?
Ag4 Ag5 . 2_554 2.907(11) ?
Ag4 Ag5 . 6_455 3.325(9) ?
Ag5 Ag5 . 7_555 2.465(14) ?
Ag5 O1 . . 2.395(11) ?
Ag5 O3 . 2_654 2.335(12) ?
Ag5 O6 . . 2.600(13) ?
B1 O3 . 5_656 1.365(8) ?
B1 O5 . . 1.361(8) ?
B1 O6 . 5_656 1.357(9) ?
B2 Ag5 . . 2.877(14) ?
B2 O1 . . 1.464(9) ?
B2 O4 . . 1.530(7) ?
B2 O5 . 6_555 1.440(9) ?
B2 O6 . . 1.439(8) ?
B3 O1 . . 1.352(7) ?
B3 O1 . 7_545 1.352(7) ?
B3 O2 . . 1.356(13) ?
B4 O2 . . 1.438(12) ?
B4 O3 . 4_445 1.462(7) ?
B4 O3 . 6_455 1.462(7) ?
B4 O4 . 4_445 1.501(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ag1 I1 Ag2 4_555 . . 95.94(17) ?
Ag1 I1 Ag2 4_555 . 7_555 95.94(17) ?
Ag1 I1 Ag3 4_555 . . 45.75(13) ?
Ag1 I1 Ag3 4_555 . 4_455 163.07(14) ?
Ag1 I1 Ag4 4_555 . 2_555 73.90(14) ?
Ag1 I1 Ag4 4_555 . 4_555 48.64(13) ?
Ag1 I1 Ag4 4_555 . 6_555 48.64(13) ?
Ag1 I1 Ag4 4_555 . 8_555 73.90(14) ?
Ag1 I1 Ag5 4_555 . . 74.7(3) ?
Ag1 I1 Ag5 4_555 . 7_555 74.7(3) ?
Ag2 I1 Ag2 . . 7_555 75.2(2) ?
Ag2 I1 Ag3 . . . 60.63(13) ?
Ag2 I1 Ag3 . . 4_455 97.46(16) ?
Ag2 I1 Ag4 . . 2_555 66.0(2) ?
Ag2 I1 Ag4 . . 4_555 137.01(19) ?
Ag2 I1 Ag4 . . 6_555 84.3(2) ?
Ag2 I1 Ag4 . . 8_555 138.2(2) ?
Ag2 I1 Ag5 . . . 22.0(3) ?
Ag2 I1 Ag5 . . 7_555 72.2(3) ?
Ag2 I1 Ag3 7_555 . . 60.63(13) ?
Ag2 I1 Ag3 7_555 . 4_455 97.46(16) ?
Ag2 I1 Ag4 7_555 . 2_555 138.2(2) ?
Ag2 I1 Ag4 7_555 . 4_555 84.3(2) ?
Ag2 I1 Ag4 7_555 . 6_555 137.01(19) ?
Ag2 I1 Ag4 7_555 . 8_555 66.0(2) ?
Ag2 I1 Ag5 7_555 . . 72.2(3) ?
Ag2 I1 Ag5 7_555 . 7_555 22.0(3) ?
Ag3 I1 Ag3 . . 4_455 151.19(15) ?
Ag3 I1 Ag4 . . 2_555 86.26(15) ?
Ag3 I1 Ag4 . . 4_555 76.38(16) ?
Ag3 I1 Ag4 . . 6_555 76.38(16) ?
Ag3 I1 Ag4 . . 8_555 86.26(15) ?
Ag3 I1 Ag5 . . . 39.6(3) ?
Ag3 I1 Ag5 . . 7_555 39.6(3) ?
Ag3 I1 Ag4 4_455 . 2_555 102.30(15) ?
Ag3 I1 Ag4 4_455 . 4_555 122.71(15) ?
Ag3 I1 Ag4 4_455 . 6_555 122.71(15) ?
Ag3 I1 Ag4 4_455 . 8_555 102.30(15) ?
Ag3 I1 Ag5 4_455 . . 119.4(3) ?
Ag3 I1 Ag5 4_455 . 7_555 119.4(3) ?
Ag4 I1 Ag4 2_555 . 4_555 113.80(18) ?
Ag4 I1 Ag4 2_555 . 6_555 28.03(17) ?
Ag4 I1 Ag4 2_555 . 8_555 141.46(19) ?
Ag4 I1 Ag5 2_555 . . 65.9(3) ?
Ag4 I1 Ag5 2_555 . 7_555 123.7(3) ?
Ag4 I1 Ag4 4_555 . 6_555 85.88(17) ?
Ag4 I1 Ag4 4_555 . 8_555 28.03(17) ?
Ag4 I1 Ag5 4_555 . . 115.6(3) ?
Ag4 I1 Ag5 4_555 . 7_555 74.7(2) ?
Ag4 I1 Ag4 6_555 . 8_555 113.80(18) ?
Ag4 I1 Ag5 6_555 . . 74.7(2) ?
Ag4 I1 Ag5 6_555 . 7_555 115.6(3) ?
Ag4 I1 Ag5 8_555 . . 123.7(3) ?
Ag4 I1 Ag5 8_555 . 7_555 65.9(3) ?
Ag5 I1 Ag5 . . 7_555 61.4(4) ?
I1 Ag1 Ag3 4_455 . 4_455 81.9(2) ?
I1 Ag1 Ag4 4_455 . . 75.09(17) ?
I1 Ag1 Ag4 4_455 . 3_555 57.08(12) ?
I1 Ag1 Ag4 4_455 . 5_555 57.08(12) ?
I1 Ag1 Ag4 4_455 . 7_555 75.09(17) ?
I1 Ag1 Ag5 4_455 . 4_455 50.0(3) ?
I1 Ag1 Ag5 4_455 . 6_455 50.0(3) ?
I1 Ag1 O2 4_455 . 2_554 109.25(18) ?
I1 Ag1 O5 4_455 . 2_554 139.68(12) ?
I1 Ag1 O5 4_455 . 8_554 139.68(12) ?
Ag3 Ag1 Ag4 4_455 . . 111.43(18) ?
Ag3 Ag1 Ag4 4_455 . 3_555 94.49(16) ?
Ag3 Ag1 Ag4 4_455 . 5_555 94.49(16) ?
Ag3 Ag1 Ag4 4_455 . 7_555 111.43(18) ?
Ag3 Ag1 Ag5 4_455 . 4_455 42.8(3) ?
Ag3 Ag1 Ag5 4_455 . 6_455 42.8(3) ?
Ag3 Ag1 O2 4_455 . 2_554 168.8(2) ?
Ag3 Ag1 O5 4_455 . 2_554 85.11(19) ?
Ag3 Ag1 O5 4_455 . 8_554 85.11(19) ?
Ag4 Ag1 Ag4 . . 3_555 121.3(2) ?
Ag4 Ag1 Ag4 . . 5_555 22.09(19) ?
Ag4 Ag1 Ag4 . . 7_555 122.6(3) ?
Ag4 Ag1 Ag5 . . 4_455 117.0(3) ?
Ag4 Ag1 Ag5 . . 6_455 75.1(2) ?
Ag4 Ag1 O2 . . 2_554 72.66(17) ?
Ag4 Ag1 O5 . . 2_554 74.6(2) ?
Ag4 Ag1 O5 . . 8_554 144.7(2) ?
Ag4 Ag1 Ag4 3_555 . 5_555 111.12(17) ?
Ag4 Ag1 Ag4 3_555 . 7_555 22.09(19) ?
Ag4 Ag1 Ag5 3_555 . 4_455 54.4(2) ?
Ag4 Ag1 Ag5 3_555 . 6_455 95.0(3) ?
Ag4 Ag1 O2 3_555 . 2_554 91.81(15) ?
Ag4 Ag1 O5 3_555 . 2_554 162.51(16) ?
Ag4 Ag1 O5 3_555 . 8_554 86.32(15) ?
Ag4 Ag1 Ag4 5_555 . 7_555 121.3(2) ?
Ag4 Ag1 Ag5 5_555 . 4_455 95.0(3) ?
Ag4 Ag1 Ag5 5_555 . 6_455 54.4(2) ?
Ag4 Ag1 O2 5_555 . 2_554 91.81(15) ?
Ag4 Ag1 O5 5_555 . 2_554 86.32(15) ?
Ag4 Ag1 O5 5_555 . 8_554 162.51(16) ?
Ag4 Ag1 Ag5 7_555 . 4_455 75.1(2) ?
Ag4 Ag1 Ag5 7_555 . 6_455 117.0(3) ?
Ag4 Ag1 O2 7_555 . 2_554 72.66(17) ?
Ag4 Ag1 O5 7_555 . 2_554 144.7(2) ?
Ag4 Ag1 O5 7_555 . 8_554 74.6(2) ?
Ag5 Ag1 Ag5 4_455 . 6_455 47.8(3) ?
Ag5 Ag1 O2 4_455 . 2_554 145.7(2) ?
Ag5 Ag1 O5 4_455 . 2_554 127.8(3) ?
Ag5 Ag1 O5 4_455 . 8_554 96.5(3) ?
Ag5 Ag1 O2 6_455 . 2_554 145.7(2) ?
Ag5 Ag1 O5 6_455 . 2_554 96.5(3) ?
Ag5 Ag1 O5 6_455 . 8_554 127.8(3) ?
O2 Ag1 O5 2_554 . 2_554 86.11(18) ?
O2 Ag1 O5 2_554 . 8_554 86.11(18) ?
O5 Ag1 O5 2_554 . 8_554 76.22(15) ?
I1 Ag2 Ag2 . . 5_655 166.1(3) ?
I1 Ag2 Ag2 . . 7_555 52.4(2) ?
I1 Ag2 Ag3 . . . 67.6(2) ?
I1 Ag2 Ag4 . . 2_555 59.0(3) ?
I1 Ag2 Ag5 . . . 60.6(8) ?
I1 Ag2 Ag5 . . 5_655 152.2(3) ?
I1 Ag2 Ag5 . . 7_555 48.8(2) ?
I1 Ag2 O1 . . . 117.0(5) ?
I1 Ag2 O3 . . 2_654 117.6(2) ?
Ag2 Ag2 Ag2 5_655 . 7_555 127.4(5) ?
Ag2 Ag2 Ag3 5_655 . . 125.2(3) ?
Ag2 Ag2 Ag4 5_655 . 2_555 122.7(3) ?
Ag2 Ag2 Ag5 5_655 . . 133.2(8) ?
Ag2 Ag2 Ag5 5_655 . 5_655 14.0(3) ?
Ag2 Ag2 Ag5 5_655 . 7_555 136.2(5) ?
Ag2 Ag2 O1 5_655 . . 71.0(3) ?
Ag2 Ag2 O3 5_655 . 2_654 73.6(3) ?
Ag2 Ag2 Ag3 7_555 . . 56.67(16) ?
Ag2 Ag2 Ag4 7_555 . 2_555 109.8(4) ?
Ag2 Ag2 Ag5 7_555 . . 64.7(6) ?
Ag2 Ag2 Ag5 7_555 . 5_655 126.4(4) ?
Ag2 Ag2 Ag5 7_555 . 7_555 17.9(3) ?
Ag2 Ag2 O1 7_555 . . 147.2(3) ?
Ag2 Ag2 O3 7_555 . 2_654 78.8(2) ?
Ag3 Ag2 Ag4 . . 2_555 86.4(3) ?
Ag3 Ag2 Ag5 . . . 15.1(6) ?
Ag3 Ag2 Ag5 . . 5_655 138.5(4) ?
Ag3 Ag2 Ag5 . . 7_555 39.6(3) ?
Ag3 Ag2 O1 . . . 90.6(3) ?
Ag3 Ag2 O3 . . 2_654 52.60(18) ?
Ag4 Ag2 Ag5 2_555 . . 71.3(8) ?
Ag4 Ag2 Ag5 2_555 . 5_655 120.5(2) ?
Ag4 Ag2 Ag5 2_555 . 7_555 99.5(4) ?
Ag4 Ag2 O1 2_555 . . 61.4(3) ?
Ag4 Ag2 O3 2_555 . 2_654 125.5(3) ?
Ag5 Ag2 Ag5 . . 5_655 147.2(9) ?
Ag5 Ag2 Ag5 . . 7_555 46.8(6) ?
Ag5 Ag2 O1 . . . 83.0(7) ?
Ag5 Ag2 O3 . . 2_654 64.6(7) ?
Ag5 Ag2 Ag5 5_655 . 7_555 139.8(4) ?
Ag5 Ag2 O1 5_655 . . 78.3(3) ?
Ag5 Ag2 O3 5_655 . 2_654 86.1(4) ?
Ag5 Ag2 O1 7_555 . . 129.5(4) ?
Ag5 Ag2 O3 7_555 . 2_654 72.5(3) ?
O1 Ag2 O3 . . 2_654 82.3(2) ?
I1 Ag3 I1 . . 4_555 175.4(2) ?
I1 Ag3 Ag1 . . 4_555 52.34(15) ?
I1 Ag3 Ag2 . . . 51.7(2) ?
I1 Ag3 Ag2 . . 7_555 51.7(2) ?
I1 Ag3 Ag5 . . . 48.2(3) ?
I1 Ag3 Ag5 . . 7_555 48.2(3) ?
I1 Ag3 O3 . . 2_654 103.8(2) ?
I1 Ag3 O3 . . 8_654 103.8(2) ?
I1 Ag3 O6 . . . 96.4(2) ?
I1 Ag3 O6 . . 7_555 96.4(2) ?
I1 Ag3 Ag1 4_555 . 4_555 123.0(2) ?
I1 Ag3 Ag2 4_555 . . 131.5(2) ?
I1 Ag3 Ag2 4_555 . 7_555 131.5(2) ?
I1 Ag3 Ag5 4_555 . . 134.5(4) ?
I1 Ag3 Ag5 4_555 . 7_555 134.5(4) ?
I1 Ag3 O3 4_555 . 2_654 80.2(2) ?
I1 Ag3 O3 4_555 . 8_654 80.2(2) ?
I1 Ag3 O6 4_555 . . 82.3(2) ?
I1 Ag3 O6 4_555 . 7_555 82.3(2) ?
Ag1 Ag3 Ag2 4_555 . . 93.8(3) ?
Ag1 Ag3 Ag2 4_555 . 7_555 93.8(3) ?
Ag1 Ag3 Ag5 4_555 . . 87.0(3) ?
Ag1 Ag3 Ag5 4_555 . 7_555 87.0(3) ?
Ag1 Ag3 O3 4_555 . 2_654 145.2(2) ?
Ag1 Ag3 O3 4_555 . 8_654 145.2(2) ?
Ag1 Ag3 O6 4_555 . . 81.02(17) ?
Ag1 Ag3 O6 4_555 . 7_555 81.02(17) ?
Ag2 Ag3 Ag2 . . 7_555 66.7(2) ?
Ag2 Ag3 Ag5 . . . 7.5(3) ?
Ag2 Ag3 Ag5 . . 7_555 70.4(4) ?
Ag2 Ag3 O3 . . 2_654 54.2(2) ?
Ag2 Ag3 O3 . . 8_654 85.7(3) ?
Ag2 Ag3 O6 . . . 72.86(18) ?
Ag2 Ag3 O6 . . 7_555 138.8(3) ?
Ag2 Ag3 Ag5 7_555 . . 70.4(4) ?
Ag2 Ag3 Ag5 7_555 . 7_555 7.5(3) ?
Ag2 Ag3 O3 7_555 . 2_654 85.7(3) ?
Ag2 Ag3 O3 7_555 . 8_654 54.2(2) ?
Ag2 Ag3 O6 7_555 . . 138.8(3) ?
Ag2 Ag3 O6 7_555 . 7_555 72.86(18) ?
Ag5 Ag3 Ag5 . . 7_555 73.2(5) ?
Ag5 Ag3 O3 . . 2_654 60.0(3) ?
Ag5 Ag3 O3 . . 8_654 93.1(3) ?
Ag5 Ag3 O6 . . . 68.5(3) ?
Ag5 Ag3 O6 . . 7_555 140.3(5) ?
Ag5 Ag3 O3 7_555 . 2_654 93.1(3) ?
Ag5 Ag3 O3 7_555 . 8_654 60.0(3) ?
Ag5 Ag3 O6 7_555 . . 140.3(5) ?
Ag5 Ag3 O6 7_555 . 7_555 68.5(3) ?
O3 Ag3 O3 2_654 . 8_654 55.41(17) ?
O3 Ag3 O6 2_654 . . 76.85(16) ?
O3 Ag3 O6 2_654 . 7_555 131.1(2) ?
O3 Ag3 O6 8_654 . . 131.1(2) ?
O3 Ag3 O6 8_654 . 7_555 76.85(16) ?
O6 Ag3 O6 . . 7_555 144.5(3) ?
I1 Ag4 I1 2_554 . 4_455 152.0(2) ?
I1 Ag4 Ag1 2_554 . . 146.0(3) ?
I1 Ag4 Ag1 2_554 . 3_545 49.02(11) ?
I1 Ag4 Ag2 2_554 . 2_554 54.95(15) ?
I1 Ag4 Ag4 2_554 . 5_555 81.0(3) ?
I1 Ag4 Ag5 2_554 . 2_554 49.4(2) ?
I1 Ag4 Ag5 2_554 . 6_455 120.1(3) ?
I1 Ag4 Ag1 4_455 . . 56.27(14) ?
I1 Ag4 Ag1 4_455 . 3_545 104.6(2) ?
I1 Ag4 Ag2 4_455 . 2_554 137.7(3) ?
I1 Ag4 Ag4 4_455 . 5_555 70.9(3) ?
I1 Ag4 Ag5 4_455 . 2_554 130.9(4) ?
I1 Ag4 Ag5 4_455 . 6_455 44.5(2) ?
Ag1 Ag4 Ag1 . . 3_545 157.9(3) ?
Ag1 Ag4 Ag2 . . 2_554 124.1(3) ?
Ag1 Ag4 Ag4 . . 5_555 120.0(4) ?
Ag1 Ag4 Ag5 . . 2_554 141.4(3) ?
Ag1 Ag4 Ag5 . . 6_455 62.1(2) ?
Ag1 Ag4 Ag2 3_545 . 2_554 77.03(18) ?
Ag1 Ag4 Ag4 3_545 . 5_555 37.9(3) ?
Ag1 Ag4 Ag5 3_545 . 2_554 58.3(2) ?
Ag1 Ag4 Ag5 3_545 . 6_455 96.8(3) ?
Ag2 Ag4 Ag4 2_554 . 5_555 113.5(4) ?
Ag2 Ag4 Ag5 2_554 . 2_554 19.8(2) ?
Ag2 Ag4 Ag5 2_554 . 6_455 173.8(3) ?
Ag4 Ag4 Ag5 5_555 . 2_554 93.9(4) ?
Ag4 Ag4 Ag5 5_555 . 6_455 60.7(4) ?
Ag5 Ag4 Ag5 2_554 . 6_455 154.6(4) ?
I1 Ag5 Ag1 . . 4_555 55.23(17) ?
I1 Ag5 Ag2 . . . 97.4(9) ?
I1 Ag5 Ag2 . . 5_655 130.2(5) ?
I1 Ag5 Ag2 . . 7_555 58.9(3) ?
I1 Ag5 Ag3 . . . 92.2(4) ?
I1 Ag5 Ag4 . . 2_555 64.7(3) ?
I1 Ag5 Ag4 . . 6_555 60.8(2) ?
I1 Ag5 Ag5 . . 7_555 59.3(4) ?
I1 Ag5 O1 . . . 126.8(5) ?
I1 Ag5 O3 . . 2_654 147.5(5) ?
I1 Ag5 O6 . . . 118.5(3) ?
Ag1 Ag5 Ag2 4_555 . . 149.0(10) ?
Ag1 Ag5 Ag2 4_555 . 5_655 167.4(4) ?
Ag1 Ag5 Ag2 4_555 . 7_555 81.2(3) ?
Ag1 Ag5 Ag3 4_555 . . 50.3(2) ?
Ag1 Ag5 Ag4 4_555 . 2_555 67.25(19) ?
Ag1 Ag5 Ag4 4_555 . 6_555 42.78(14) ?
Ag1 Ag5 Ag5 4_555 . 7_555 66.1(3) ?
Ag1 Ag5 O1 4_555 . . 111.2(3) ?
Ag1 Ag5 O3 4_555 . 2_654 119.2(5) ?
Ag1 Ag5 O6 4_555 . . 67.4(2) ?
Ag2 Ag5 Ag2 . . 5_655 32.8(6) ?
Ag2 Ag5 Ag2 . . 7_555 97.5(7) ?
Ag2 Ag5 Ag3 . . . 157.4(9) ?
Ag2 Ag5 Ag4 . . 2_555 88.9(9) ?
Ag2 Ag5 Ag4 . . 6_555 114.2(9) ?
Ag2 Ag5 Ag5 . . 7_555 115.3(8) ?
Ag2 Ag5 O1 . . . 71.5(6) ?
Ag2 Ag5 O3 . . 2_654 91.7(7) ?
Ag2 Ag5 O6 . . . 127.0(8) ?
Ag2 Ag5 Ag2 5_655 . 7_555 111.5(4) ?
Ag2 Ag5 Ag3 5_655 . . 133.1(5) ?
Ag2 Ag5 Ag4 5_655 . 2_555 103.6(4) ?
Ag2 Ag5 Ag4 5_655 . 6_555 126.7(4) ?
Ag2 Ag5 Ag5 5_655 . 7_555 126.4(4) ?
Ag2 Ag5 O1 5_655 . . 56.1(3) ?
Ag2 Ag5 O3 5_655 . 2_654 63.4(2) ?
Ag2 Ag5 O6 5_655 . . 102.3(4) ?
Ag2 Ag5 Ag3 7_555 . . 70.1(3) ?
Ag2 Ag5 Ag4 7_555 . 2_555 123.7(4) ?
Ag2 Ag5 Ag4 7_555 . 6_555 114.1(4) ?
Ag2 Ag5 Ag5 7_555 . 7_555 17.9(3) ?
Ag2 Ag5 O1 7_555 . . 167.6(4) ?
Ag2 Ag5 O3 7_555 . 2_654 89.1(4) ?
Ag2 Ag5 O6 7_555 . . 133.7(5) ?
Ag3 Ag5 Ag4 . . 2_555 113.7(4) ?
Ag3 Ag5 Ag4 . . 6_555 88.4(3) ?
Ag3 Ag5 Ag5 . . 7_555 53.4(4) ?
Ag3 Ag5 O1 . . . 118.2(6) ?
Ag3 Ag5 O3 . . 2_654 69.9(4) ?
Ag3 Ag5 O6 . . . 63.8(4) ?
Ag4 Ag5 Ag4 2_555 . 6_555 25.44(18) ?
Ag4 Ag5 Ag5 2_555 . 7_555 120.7(4) ?
Ag4 Ag5 O1 2_555 . . 63.3(3) ?
Ag4 Ag5 O3 2_555 . 2_654 146.9(5) ?
Ag4 Ag5 O6 2_555 . . 74.8(3) ?
Ag4 Ag5 Ag5 6_555 . 7_555 104.2(3) ?
Ag4 Ag5 O1 6_555 . . 76.5(3) ?
Ag4 Ag5 O3 6_555 . 2_654 141.1(5) ?
Ag4 Ag5 O6 6_555 . . 62.8(2) ?
Ag5 Ag5 O1 7_555 . . 171.2(7) ?
Ag5 Ag5 O3 7_555 . 2_654 88.6(4) ?
Ag5 Ag5 O6 7_555 . . 116.3(6) ?
O1 Ag5 O3 . . 2_654 85.6(4) ?
O1 Ag5 O6 . . . 56.0(3) ?
O3 Ag5 O6 2_654 . . 78.5(4) ?
O3 B1 O5 5_656 . . 121.7(6) ?
O3 B1 O6 5_656 . 5_656 121.2(6) ?
O5 B1 O6 . . 5_656 117.1(6) ?
Ag5 B2 O1 . . . 56.2(4) ?
Ag5 B2 O4 . . . 154.3(5) ?
Ag5 B2 O5 . . 6_555 97.9(4) ?
Ag5 B2 O6 . . . 64.3(4) ?
O1 B2 O4 . . . 107.6(5) ?
O1 B2 O5 . . 6_555 111.6(6) ?
O1 B2 O6 . . . 108.2(5) ?
O4 B2 O5 . . 6_555 107.2(5) ?
O4 B2 O6 . . . 109.2(5) ?
O5 B2 O6 6_555 . . 112.9(5) ?
O1 B3 O1 . . 7_545 119.6(8) ?
O1 B3 O2 . . . 120.2(4) ?
O1 B3 O2 7_545 . . 120.2(4) ?
O2 B4 O3 . . 4_445 110.5(5) ?
O2 B4 O3 . . 6_455 110.5(5) ?
O2 B4 O4 . . 4_445 109.4(7) ?
O3 B4 O3 4_445 . 6_455 107.2(7) ?
O3 B4 O4 4_445 . 4_445 109.7(5) ?
O3 B4 O4 6_455 . 4_445 109.7(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_Ag3B6O10I_383K
_audit_block_doi                 10.5517/ccdc.csd.cc2b9v8s
_database_code_depnum_ccdc_archive 'CCDC 2154415'
loop_
_audit_author_name
_audit_author_address
'Sergey Volkov'
;KSC RAS
Russia
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'Ag3 B6 I1 O10'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ag3 B6 O10 I'
_chemical_formula_weight         675.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P -2xabc;-2yb;-2zac'
_symmetry_Int_Tables_number      62

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2

_cell_length_a                   12.7504(5)
_cell_length_b                   9.5370(3)
_cell_length_c                   8.5317(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1037.46(6)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    2026
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      29.42
_cell_measurement_temperature    383(4)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.3239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1216

_exptl_absorpt_coefficient_mu    8.627
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.056
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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_correction_T_min  0.334
_exptl_absorpt_correction_T_max  0.795
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      383
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            4815
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_full        27.23
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1300
_reflns_number_gt                961
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_gt          0.0716
_refine_ls_R_factor_all          0.0798
_refine_ls_wR_factor_ref         0.0732
_refine_ls_goodness_of_fit_ref   3.16
_refine_ls_goodness_of_fit_gt    3.69
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1300
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0154
_refine_ls_shift/su_mean         0.0033
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag -0.8971 1.1015 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.43235(20) 0.25 0.3457(2) Uani 0.0687(5) 4 1 d . . .
Ag1 Ag 0.10937(16) 0.25 0.0073(4) Uani 0.0694(13) 4 0.808(5) d . . .
Ag2 Ag 0.4945(4) 0.0736(4) 0.1054(13) Uani 0.091(2) 8 0.359(7) d . . .
Ag3 Ag 0.6762(6) 0.25 0.2344(5) Uani 0.1015(15) 4 0.5522 d . . .
Ag4 Ag 0.029(3) 0.031(3) -0.044(3) Uani 0.101(9) 8 0.1685 d . . .
Ag5 Ag 0.5511(9) 0.1202(8) 0.1802(7) Uani 0.107(3) 8 0.292(7) d . . .
O1 O 0.5802(3) -0.1274(4) 0.1781(6) Uani 0.0258(15) 8 1 d . . .
O2 O 0.4223(5) -0.25 0.2234(8) Uani 0.0215(19) 4 1 d . . .
O3 O 0.8273(4) -0.1264(4) 0.4733(5) Uani 0.0208(14) 8 1 d . . .
O4 O 0.7348(5) -0.25 0.2672(7) Uani 0.0106(16) 4 1 d . . .
O5 O 0.2448(4) -0.0932(4) 0.4493(5) Uani 0.0193(14) 8 1 d . . .
O6 O 0.7132(4) -0.0004(4) 0.3062(5) Uani 0.0231(15) 8 1 d . . .
B1 B 0.2332(6) 0.0130(6) 0.5566(8) Uani 0.016(2) 8 1 d . . .
B2 B 0.6933(6) -0.1127(6) 0.1965(8) Uani 0.0127(19) 8 1 d . . .
B3 B 0.5268(9) -0.25 0.1950(11) Uani 0.013(3) 4 1 d . . .
B4 B 0.3305(8) -0.25 0.1287(12) Uani 0.013(3) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333



I1 I 0.0043(3) 0 0 0.0038(4) 0 0.0068(4) 0 -0.0033(5) 0 -0.0087(10)
Ag1 Ag 0 0 0.0031(3) -0.0087(6) 0 0.0073(6) 0 -0.0065(9) 0 0.0237(17)
Ag2 Ag 0 0.0018(5) 0.0046(10) 0 0.0059(8) 0.002(3) -0.0033(12) 0 0 0.149(15)
Ag3 Ag 0.029(3) 0 -0.0216(16) -0.0057(8) 0 -0.0116(14) 0 0 0 0.018(2)
Ag4 Ag -0.018(9) -0.018(7) 0.008(7) -0.015(7) 0.020(7) -0.011(9) 0.000(8)
0.041(11) -0.029(13) 0.04(2)

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
I1 I 0 0 0.00056(17) 0 0 0.0008(2) 0 0 0 0 0 0 0.0019(4) 0 0
Ag1 Ag 0 0 0 0.0007(3) 0 0 0 0 0 0 0.015(3) 0 0 0 0
Ag2 Ag 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.27(3)

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Ag1 . 4_555 2.582(3) ?
I1 Ag2 . . 2.768(9) ?
I1 Ag2 . 7_555 2.768(9) ?
I1 Ag3 . . 3.251(8) ?
I1 Ag3 . 4_455 3.336(8) ?
I1 Ag4 . 2_555 2.88(3) ?
I1 Ag4 . 4_555 2.96(3) ?
I1 Ag4 . 6_555 2.96(3) ?
I1 Ag4 . 8_555 2.88(3) ?
I1 Ag5 . . 2.412(9) ?
I1 Ag5 . 7_555 2.412(9) ?
Ag1 Ag3 . 4_455 2.362(6) ?
Ag1 Ag4 . . 2.37(3) ?
Ag1 Ag4 . 3_555 3.23(3) ?
Ag1 Ag4 . 5_555 3.23(3) ?
Ag1 Ag4 . 7_555 2.37(3) ?
Ag1 Ag5 . 4_455 3.032(7) ?
Ag1 Ag5 . 6_455 3.032(7) ?
Ag1 O2 . 2_554 2.456(7) ?
Ag1 O5 . 2_554 2.437(5) ?
Ag1 O5 . 8_554 2.437(5) ?
Ag2 Ag2 . 5_655 2.286(13) ?
Ag2 Ag2 . 7_555 3.364(6) ?
Ag2 Ag3 . . 3.068(8) ?
Ag2 Ag4 . 2_555 3.16(3) ?
Ag2 Ag5 . . 1.061(12) ?
Ag2 Ag5 . 5_655 3.113(11) ?
Ag2 Ag5 . 7_555 3.074(9) ?
Ag2 O1 . . 2.292(7) ?
Ag2 O1 . 5_655 2.649(12) ?
Ag2 O3 . 2_654 2.585(8) ?
Ag3 Ag5 . . 2.072(12) ?
Ag3 Ag5 . 7_555 2.072(12) ?
Ag3 O3 . 2_654 2.521(6) ?
Ag3 O3 . 8_654 2.521(6) ?
Ag3 O6 . . 2.510(5) ?
Ag3 O6 . 7_555 2.510(5) ?
Ag4 Ag4 . 5_555 1.22(4) ?
Ag4 Ag5 . 2_554 2.94(3) ?
Ag4 Ag5 . 6_455 3.23(3) ?
Ag5 Ag5 . 7_555 2.475(11) ?
Ag5 O1 . . 2.391(9) ?
Ag5 O3 . 2_654 2.350(10) ?
Ag5 O6 . . 2.598(11) ?
B1 O3 . 5_656 1.353(8) ?
B1 O5 . . 1.374(8) ?
B1 O6 . 5_656 1.361(9) ?
B2 Ag5 . . 2.871(12) ?
B2 O1 . . 1.458(9) ?
B2 O4 . . 1.535(7) ?
B2 O5 . 6_555 1.418(9) ?
B2 O6 . . 1.444(8) ?
B3 O1 . . 1.360(7) ?
B3 O1 . 7_545 1.360(7) ?
B3 O2 . . 1.355(13) ?
B4 O2 . . 1.422(12) ?
B4 O3 . 4_445 1.466(7) ?
B4 O3 . 6_455 1.466(7) ?
B4 O4 . 4_445 1.510(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ag1 I1 Ag2 4_555 . . 96.29(16) ?
Ag1 I1 Ag2 4_555 . 7_555 96.29(16) ?
Ag1 I1 Ag3 4_555 . . 46.03(12) ?
Ag1 I1 Ag3 4_555 . 4_455 162.77(13) ?
Ag1 I1 Ag4 4_555 . 2_555 72.1(7) ?
Ag1 I1 Ag4 4_555 . 4_555 50.0(6) ?
Ag1 I1 Ag4 4_555 . 6_555 50.0(6) ?
Ag1 I1 Ag4 4_555 . 8_555 72.1(7) ?
Ag1 I1 Ag5 4_555 . . 74.7(2) ?
Ag1 I1 Ag5 4_555 . 7_555 74.7(2) ?
Ag2 I1 Ag2 . . 7_555 74.8(2) ?
Ag2 I1 Ag3 . . . 60.65(12) ?
Ag2 I1 Ag3 . . 4_455 97.38(14) ?
Ag2 I1 Ag4 . . 2_555 68.1(6) ?
Ag2 I1 Ag4 . . 4_555 137.2(7) ?
Ag2 I1 Ag4 . . 6_555 82.9(6) ?
Ag2 I1 Ag4 . . 8_555 139.2(6) ?
Ag2 I1 Ag5 . . . 22.3(3) ?
Ag2 I1 Ag5 . . 7_555 72.4(2) ?
Ag2 I1 Ag3 7_555 . . 60.65(12) ?
Ag2 I1 Ag3 7_555 . 4_455 97.38(14) ?
Ag2 I1 Ag4 7_555 . 2_555 139.2(6) ?
Ag2 I1 Ag4 7_555 . 4_555 82.9(6) ?
Ag2 I1 Ag4 7_555 . 6_555 137.2(7) ?
Ag2 I1 Ag4 7_555 . 8_555 68.1(6) ?
Ag2 I1 Ag5 7_555 . . 72.4(2) ?
Ag2 I1 Ag5 7_555 . 7_555 22.3(3) ?
Ag3 I1 Ag3 . . 4_455 151.20(14) ?
Ag3 I1 Ag4 . . 2_555 86.1(7) ?
Ag3 I1 Ag4 . . 4_555 76.6(6) ?
Ag3 I1 Ag4 . . 6_555 76.6(6) ?
Ag3 I1 Ag4 . . 8_555 86.1(7) ?
Ag3 I1 Ag5 . . . 39.5(2) ?
Ag3 I1 Ag5 . . 7_555 39.5(2) ?
Ag3 I1 Ag4 4_455 . 2_555 103.5(7) ?
Ag3 I1 Ag4 4_455 . 4_555 121.7(6) ?
Ag3 I1 Ag4 4_455 . 6_555 121.7(6) ?
Ag3 I1 Ag4 4_455 . 8_555 103.5(7) ?
Ag3 I1 Ag5 4_455 . . 119.6(2) ?
Ag3 I1 Ag5 4_455 . 7_555 119.6(2) ?
Ag4 I1 Ag4 2_555 . 4_555 113.5(8) ?
Ag4 I1 Ag4 2_555 . 6_555 24.0(8) ?
Ag4 I1 Ag4 2_555 . 8_555 136.9(8) ?
Ag4 I1 Ag5 2_555 . . 66.8(6) ?
Ag4 I1 Ag5 2_555 . 7_555 124.1(7) ?
Ag4 I1 Ag4 4_555 . 6_555 89.7(8) ?
Ag4 I1 Ag4 4_555 . 8_555 24.0(8) ?
Ag4 I1 Ag5 4_555 . . 115.8(7) ?
Ag4 I1 Ag5 4_555 . 7_555 73.3(6) ?
Ag4 I1 Ag4 6_555 . 8_555 113.5(8) ?
Ag4 I1 Ag5 6_555 . . 73.3(6) ?
Ag4 I1 Ag5 6_555 . 7_555 115.8(7) ?
Ag4 I1 Ag5 8_555 . . 124.1(7) ?
Ag4 I1 Ag5 8_555 . 7_555 66.8(6) ?
Ag5 I1 Ag5 . . 7_555 61.7(3) ?
I1 Ag1 Ag3 4_455 . 4_455 82.1(2) ?
I1 Ag1 Ag4 4_455 . . 73.3(8) ?
I1 Ag1 Ag4 4_455 . 3_555 58.3(5) ?
I1 Ag1 Ag4 4_455 . 5_555 58.3(5) ?
I1 Ag1 Ag4 4_455 . 7_555 73.3(8) ?
I1 Ag1 Ag5 4_455 . 4_455 50.1(2) ?
I1 Ag1 Ag5 4_455 . 6_455 50.1(2) ?
I1 Ag1 O2 4_455 . 2_554 109.61(18) ?
I1 Ag1 O5 4_455 . 2_554 139.98(12) ?
I1 Ag1 O5 4_455 . 8_554 139.98(12) ?
Ag3 Ag1 Ag4 4_455 . . 109.3(7) ?
Ag3 Ag1 Ag4 4_455 . 3_555 96.1(5) ?
Ag3 Ag1 Ag4 4_455 . 5_555 96.1(5) ?
Ag3 Ag1 Ag4 4_455 . 7_555 109.3(7) ?
Ag3 Ag1 Ag5 4_455 . 4_455 43.0(2) ?
Ag3 Ag1 Ag5 4_455 . 6_455 43.0(2) ?
Ag3 Ag1 O2 4_455 . 2_554 168.3(2) ?
Ag3 Ag1 O5 4_455 . 2_554 85.07(19) ?
Ag3 Ag1 O5 4_455 . 8_554 85.07(19) ?
Ag4 Ag1 Ag4 . . 3_555 121.0(10) ?
Ag4 Ag1 Ag4 . . 5_555 17.9(9) ?
Ag4 Ag1 Ag4 . . 7_555 123.7(11) ?
Ag4 Ag1 Ag5 . . 4_455 114.7(7) ?
Ag4 Ag1 Ag5 . . 6_455 72.4(7) ?
Ag4 Ag1 O2 . . 2_554 75.2(7) ?
Ag4 Ag1 O5 . . 2_554 75.6(8) ?
Ag4 Ag1 O5 . . 8_554 146.5(8) ?
Ag4 Ag1 Ag4 3_555 . 5_555 112.5(8) ?
Ag4 Ag1 Ag4 3_555 . 7_555 17.9(9) ?
Ag4 Ag1 Ag5 3_555 . 4_455 56.0(5) ?
Ag4 Ag1 Ag5 3_555 . 6_455 96.8(5) ?
Ag4 Ag1 O2 3_555 . 2_554 90.4(5) ?
Ag4 Ag1 O5 3_555 . 2_554 161.3(6) ?
Ag4 Ag1 O5 3_555 . 8_554 85.8(6) ?
Ag4 Ag1 Ag4 5_555 . 7_555 121.0(10) ?
Ag4 Ag1 Ag5 5_555 . 4_455 96.8(5) ?
Ag4 Ag1 Ag5 5_555 . 6_455 56.0(5) ?
Ag4 Ag1 O2 5_555 . 2_554 90.4(5) ?
Ag4 Ag1 O5 5_555 . 2_554 85.8(6) ?
Ag4 Ag1 O5 5_555 . 8_554 161.3(6) ?
Ag4 Ag1 Ag5 7_555 . 4_455 72.4(7) ?
Ag4 Ag1 Ag5 7_555 . 6_455 114.7(7) ?
Ag4 Ag1 O2 7_555 . 2_554 75.2(7) ?
Ag4 Ag1 O5 7_555 . 2_554 146.5(8) ?
Ag4 Ag1 O5 7_555 . 8_554 75.6(8) ?
Ag5 Ag1 Ag5 4_455 . 6_455 48.2(2) ?
Ag5 Ag1 O2 4_455 . 2_554 145.8(2) ?
Ag5 Ag1 O5 4_455 . 2_554 128.0(2) ?
Ag5 Ag1 O5 4_455 . 8_554 96.6(2) ?
Ag5 Ag1 O2 6_455 . 2_554 145.8(2) ?
Ag5 Ag1 O5 6_455 . 2_554 96.6(2) ?
Ag5 Ag1 O5 6_455 . 8_554 128.0(2) ?
O2 Ag1 O5 2_554 . 2_554 85.69(18) ?
O2 Ag1 O5 2_554 . 8_554 85.69(18) ?
O5 Ag1 O5 2_554 . 8_554 75.68(15) ?
I1 Ag2 Ag2 . . 5_655 166.8(3) ?
I1 Ag2 Ag2 . . 7_555 52.6(2) ?
I1 Ag2 Ag3 . . . 67.5(2) ?
I1 Ag2 Ag4 . . 2_555 57.7(5) ?
I1 Ag2 Ag5 . . . 59.6(7) ?
I1 Ag2 Ag5 . . 5_655 152.5(3) ?
I1 Ag2 Ag5 . . 7_555 48.42(18) ?
I1 Ag2 O1 . . . 116.4(4) ?
I1 Ag2 O1 . . 5_655 117.11(19) ?
I1 Ag2 O3 . . 2_654 117.2(2) ?
Ag2 Ag2 Ag2 5_655 . 7_555 127.9(5) ?
Ag2 Ag2 Ag3 5_655 . . 125.0(3) ?
Ag2 Ag2 Ag4 5_655 . 2_555 123.6(5) ?
Ag2 Ag2 Ag5 5_655 . . 133.6(7) ?
Ag2 Ag2 Ag5 5_655 . 5_655 14.3(2) ?
Ag2 Ag2 Ag5 5_655 . 7_555 137.1(4) ?
Ag2 Ag2 O1 5_655 . . 70.7(3) ?
Ag2 Ag2 O1 5_655 . 5_655 54.8(3) ?
Ag2 Ag2 O3 5_655 . 2_654 73.9(3) ?
Ag2 Ag2 Ag3 7_555 . . 56.75(15) ?
Ag2 Ag2 Ag4 7_555 . 2_555 108.4(6) ?
Ag2 Ag2 Ag5 7_555 . . 65.2(5) ?
Ag2 Ag2 Ag5 7_555 . 5_655 126.4(4) ?
Ag2 Ag2 Ag5 7_555 . 7_555 18.3(2) ?
Ag2 Ag2 O1 7_555 . . 146.8(3) ?
Ag2 Ag2 O1 7_555 . 5_655 78.8(3) ?
Ag2 Ag2 O3 7_555 . 2_654 78.79(18) ?
Ag3 Ag2 Ag4 . . 2_555 84.6(6) ?
Ag3 Ag2 Ag5 . . . 16.4(5) ?
Ag3 Ag2 Ag5 . . 5_655 138.4(3) ?
Ag3 Ag2 Ag5 . . 7_555 39.4(2) ?
Ag3 Ag2 O1 . . . 90.1(2) ?
Ag3 Ag2 O1 . . 5_655 119.5(3) ?
Ag3 Ag2 O3 . . 2_654 52.13(16) ?
Ag4 Ag2 Ag5 2_555 . . 68.2(9) ?
Ag4 Ag2 Ag5 2_555 . 5_655 122.2(5) ?
Ag4 Ag2 Ag5 2_555 . 7_555 97.3(6) ?
Ag4 Ag2 O1 2_555 . . 61.7(6) ?
Ag4 Ag2 O1 2_555 . 5_655 152.7(6) ?
Ag4 Ag2 O3 2_555 . 2_654 123.8(7) ?
Ag5 Ag2 Ag5 . . 5_655 147.8(7) ?
Ag5 Ag2 Ag5 . . 7_555 47.0(5) ?
Ag5 Ag2 O1 . . . 82.2(6) ?
Ag5 Ag2 O1 . . 5_655 135.5(6) ?
Ag5 Ag2 O3 . . 2_654 65.4(6) ?
Ag5 Ag2 Ag5 5_655 . 7_555 140.4(4) ?
Ag5 Ag2 O1 5_655 . . 78.7(3) ?
Ag5 Ag2 O1 5_655 . 5_655 48.2(2) ?
Ag5 Ag2 O3 5_655 . 2_654 86.5(4) ?
Ag5 Ag2 O1 7_555 . . 128.8(4) ?
Ag5 Ag2 O1 7_555 . 5_655 95.2(2) ?
Ag5 Ag2 O3 7_555 . 2_654 72.5(2) ?
O1 Ag2 O1 . . 5_655 125.5(4) ?
O1 Ag2 O3 . . 2_654 82.1(2) ?
O1 Ag2 O3 5_655 . 2_654 83.1(3) ?
I1 Ag3 I1 . . 4_555 174.85(17) ?
I1 Ag3 Ag1 . . 4_555 51.87(15) ?
I1 Ag3 Ag2 . . . 51.85(19) ?
I1 Ag3 Ag2 . . 7_555 51.85(19) ?
I1 Ag3 Ag5 . . . 47.8(3) ?
I1 Ag3 Ag5 . . 7_555 47.8(3) ?
I1 Ag3 O3 . . 2_654 103.9(2) ?
I1 Ag3 O3 . . 8_654 103.9(2) ?
I1 Ag3 O6 . . . 96.2(2) ?
I1 Ag3 O6 . . 7_555 96.2(2) ?
I1 Ag3 Ag1 4_555 . 4_555 123.0(2) ?
I1 Ag3 Ag2 4_555 . . 131.74(19) ?
I1 Ag3 Ag2 4_555 . 7_555 131.74(19) ?
I1 Ag3 Ag5 4_555 . . 135.1(3) ?
I1 Ag3 Ag5 4_555 . 7_555 135.1(3) ?
I1 Ag3 O3 4_555 . 2_654 80.59(19) ?
I1 Ag3 O3 4_555 . 8_654 80.59(19) ?
I1 Ag3 O6 4_555 . . 82.3(2) ?
I1 Ag3 O6 4_555 . 7_555 82.3(2) ?
Ag1 Ag3 Ag2 4_555 . . 93.6(3) ?
Ag1 Ag3 Ag2 4_555 . 7_555 93.6(3) ?
Ag1 Ag3 Ag5 4_555 . . 86.0(3) ?
Ag1 Ag3 Ag5 4_555 . 7_555 86.0(3) ?
Ag1 Ag3 O3 4_555 . 2_654 144.8(2) ?
Ag1 Ag3 O3 4_555 . 8_654 144.8(2) ?
Ag1 Ag3 O6 4_555 . . 80.81(15) ?
Ag1 Ag3 O6 4_555 . 7_555 80.81(15) ?
Ag2 Ag3 Ag2 . . 7_555 66.50(19) ?
Ag2 Ag3 Ag5 . . . 8.3(3) ?
Ag2 Ag3 Ag5 . . 7_555 70.5(3) ?
Ag2 Ag3 O3 . . 2_654 54.0(2) ?
Ag2 Ag3 O3 . . 8_654 85.7(3) ?
Ag2 Ag3 O6 . . . 72.99(18) ?
Ag2 Ag3 O6 . . 7_555 138.7(3) ?
Ag2 Ag3 Ag5 7_555 . . 70.5(3) ?
Ag2 Ag3 Ag5 7_555 . 7_555 8.3(3) ?
Ag2 Ag3 O3 7_555 . 2_654 85.7(3) ?
Ag2 Ag3 O3 7_555 . 8_654 54.0(2) ?
Ag2 Ag3 O6 7_555 . . 138.7(3) ?
Ag2 Ag3 O6 7_555 . 7_555 72.99(18) ?
Ag5 Ag3 Ag5 . . 7_555 73.4(4) ?
Ag5 Ag3 O3 . . 2_654 60.6(2) ?
Ag5 Ag3 O3 . . 8_654 93.9(3) ?
Ag5 Ag3 O6 . . . 68.3(3) ?
Ag5 Ag3 O6 . . 7_555 140.1(4) ?
Ag5 Ag3 O3 7_555 . 2_654 93.9(3) ?
Ag5 Ag3 O3 7_555 . 8_654 60.6(2) ?
Ag5 Ag3 O6 7_555 . . 140.1(4) ?
Ag5 Ag3 O6 7_555 . 7_555 68.3(3) ?
O3 Ag3 O3 2_654 . 8_654 55.77(16) ?
O3 Ag3 O6 2_654 . . 76.93(15) ?
O3 Ag3 O6 2_654 . 7_555 131.6(2) ?
O3 Ag3 O6 8_654 . . 131.6(2) ?
O3 Ag3 O6 8_654 . 7_555 76.93(15) ?
O6 Ag3 O6 . . 7_555 144.2(3) ?
I1 Ag4 I1 2_554 . 4_455 156.0(11) ?
I1 Ag4 Ag1 2_554 . . 143.8(14) ?
I1 Ag4 Ag1 2_554 . 3_545 49.6(4) ?
I1 Ag4 Ag2 2_554 . 2_554 54.2(5) ?
I1 Ag4 Ag4 2_554 . 5_555 81.4(17) ?
I1 Ag4 Ag5 2_554 . 2_554 48.9(5) ?
I1 Ag4 Ag5 2_554 . 6_455 122.8(9) ?
I1 Ag4 Ag1 4_455 . . 56.7(6) ?
I1 Ag4 Ag1 4_455 . 3_545 107.6(10) ?
I1 Ag4 Ag2 4_455 . 2_554 136.5(11) ?
I1 Ag4 Ag4 4_455 . 5_555 74.6(18) ?
I1 Ag4 Ag5 4_455 . 2_554 131.3(12) ?
I1 Ag4 Ag5 4_455 . 6_455 45.6(4) ?
Ag1 Ag4 Ag1 . . 3_545 162.1(12) ?
Ag1 Ag4 Ag2 . . 2_554 119.7(10) ?
Ag1 Ag4 Ag4 . . 5_555 125(2) ?
Ag1 Ag4 Ag5 . . 2_554 137.1(11) ?
Ag1 Ag4 Ag5 . . 6_455 63.4(6) ?
Ag1 Ag4 Ag2 3_545 . 2_554 77.2(6) ?
Ag1 Ag4 Ag4 3_545 . 5_555 36.7(15) ?
Ag1 Ag4 Ag5 3_545 . 2_554 58.7(5) ?
Ag1 Ag4 Ag5 3_545 . 6_455 99.9(8) ?
Ag2 Ag4 Ag4 2_554 . 5_555 112(2) ?
Ag2 Ag4 Ag5 2_554 . 2_554 19.6(3) ?
Ag2 Ag4 Ag5 2_554 . 6_455 176.7(9) ?
Ag4 Ag4 Ag5 5_555 . 2_554 93(2) ?
Ag4 Ag4 Ag5 5_555 . 6_455 65.3(18) ?
Ag5 Ag4 Ag5 2_554 . 6_455 157.9(11) ?
I1 Ag5 Ag1 . . 4_555 55.23(14) ?
I1 Ag5 Ag2 . . . 98.1(8) ?
I1 Ag5 Ag2 . . 5_655 130.2(4) ?
I1 Ag5 Ag2 . . 7_555 59.1(3) ?
I1 Ag5 Ag3 . . . 92.7(3) ?
I1 Ag5 Ag4 . . 2_555 64.3(6) ?
I1 Ag5 Ag4 . . 6_555 61.1(5) ?
I1 Ag5 Ag5 . . 7_555 59.1(3) ?
I1 Ag5 O1 . . . 127.5(4) ?
I1 Ag5 O3 . . 2_654 147.3(4) ?
I1 Ag5 O6 . . . 119.0(3) ?
Ag1 Ag5 Ag2 4_555 . . 150.1(8) ?
Ag1 Ag5 Ag2 4_555 . 5_655 167.5(3) ?
Ag1 Ag5 Ag2 4_555 . 7_555 81.5(3) ?
Ag1 Ag5 Ag3 4_555 . . 51.0(2) ?
Ag1 Ag5 Ag4 4_555 . 2_555 65.4(6) ?
Ag1 Ag5 Ag4 4_555 . 6_555 44.2(5) ?
Ag1 Ag5 Ag5 4_555 . 7_555 65.9(2) ?
Ag1 Ag5 O1 4_555 . . 111.8(3) ?
Ag1 Ag5 O3 4_555 . 2_654 119.3(4) ?
Ag1 Ag5 O6 4_555 . . 67.8(2) ?
Ag2 Ag5 Ag2 . . 5_655 32.2(5) ?
Ag2 Ag5 Ag2 . . 7_555 96.5(6) ?
Ag2 Ag5 Ag3 . . . 155.3(7) ?
Ag2 Ag5 Ag4 . . 2_555 92.2(9) ?
Ag2 Ag5 Ag4 . . 6_555 114.2(9) ?
Ag2 Ag5 Ag5 . . 7_555 114.8(7) ?
Ag2 Ag5 O1 . . . 71.8(5) ?
Ag2 Ag5 O3 . . 2_654 90.4(6) ?
Ag2 Ag5 O6 . . . 127.2(6) ?
Ag2 Ag5 Ag2 5_655 . 7_555 111.0(3) ?
Ag2 Ag5 Ag3 5_655 . . 132.3(4) ?
Ag2 Ag5 Ag4 5_655 . 2_555 105.6(6) ?
Ag2 Ag5 Ag4 5_655 . 6_555 125.5(6) ?
Ag2 Ag5 Ag5 5_655 . 7_555 126.4(3) ?
Ag2 Ag5 O1 5_655 . . 55.7(2) ?
Ag2 Ag5 O3 5_655 . 2_654 63.3(2) ?
Ag2 Ag5 O6 5_655 . . 102.1(3) ?
Ag2 Ag5 Ag3 7_555 . . 70.1(3) ?
Ag2 Ag5 Ag4 7_555 . 2_555 123.4(6) ?
Ag2 Ag5 Ag4 7_555 . 6_555 115.4(6) ?
Ag2 Ag5 Ag5 7_555 . 7_555 18.3(3) ?
Ag2 Ag5 O1 7_555 . . 166.6(4) ?
Ag2 Ag5 O3 7_555 . 2_654 88.6(3) ?
Ag2 Ag5 O6 7_555 . . 133.9(4) ?
Ag3 Ag5 Ag4 . . 2_555 112.5(7) ?
Ag3 Ag5 Ag4 . . 6_555 90.5(6) ?
Ag3 Ag5 Ag5 . . 7_555 53.3(3) ?
Ag3 Ag5 O1 . . . 118.2(5) ?
Ag3 Ag5 O3 . . 2_654 69.2(4) ?
Ag3 Ag5 O6 . . . 63.9(3) ?
Ag4 Ag5 Ag4 2_555 . 6_555 22.1(8) ?
Ag4 Ag5 Ag5 2_555 . 7_555 119.4(6) ?
Ag4 Ag5 O1 2_555 . . 64.8(6) ?
Ag4 Ag5 O3 2_555 . 2_654 147.3(7) ?
Ag4 Ag5 O6 2_555 . . 74.2(7) ?
Ag4 Ag5 Ag5 6_555 . 7_555 105.2(5) ?
Ag4 Ag5 O1 6_555 . . 76.2(5) ?
Ag4 Ag5 O3 6_555 . 2_654 141.8(7) ?
Ag4 Ag5 O6 6_555 . . 63.6(6) ?
Ag5 Ag5 O1 7_555 . . 171.1(6) ?
Ag5 Ag5 O3 7_555 . 2_654 88.6(4) ?
Ag5 Ag5 O6 7_555 . . 116.3(5) ?
O1 Ag5 O3 . . 2_654 85.2(3) ?
O1 Ag5 O6 . . . 56.1(2) ?
O3 Ag5 O6 2_654 . . 78.3(4) ?
O3 B1 O5 5_656 . . 121.7(6) ?
O3 B1 O6 5_656 . 5_656 121.3(5) ?
O5 B1 O6 . . 5_656 117.1(5) ?
Ag5 B2 O1 . . . 56.2(3) ?
Ag5 B2 O4 . . . 153.7(5) ?
Ag5 B2 O5 . . 6_555 98.5(4) ?
Ag5 B2 O6 . . . 64.4(3) ?
O1 B2 O4 . . . 107.5(5) ?
O1 B2 O5 . . 6_555 112.0(6) ?
O1 B2 O6 . . . 108.3(5) ?
O4 B2 O5 . . 6_555 107.3(5) ?
O4 B2 O6 . . . 108.5(5) ?
O5 B2 O6 6_555 . . 113.0(5) ?
O1 B3 O1 . . 7_545 118.5(8) ?
O1 B3 O2 . . . 120.7(4) ?
O1 B3 O2 7_545 . . 120.7(4) ?
O2 B4 O3 . . 4_445 111.1(5) ?
O2 B4 O3 . . 6_455 111.1(5) ?
O2 B4 O4 . . 4_445 109.3(7) ?
O3 B4 O3 4_445 . 6_455 107.1(7) ?
O3 B4 O4 4_445 . 4_445 109.1(5) ?
O3 B4 O4 6_455 . 4_445 109.1(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_Ag3B6O10I_573K
_audit_block_doi                 10.5517/ccdc.csd.cc2b9v9t
_database_code_depnum_ccdc_archive 'CCDC 2154416'
loop_
_audit_author_name
_audit_author_address
'Sergey Volkov'
;KSC RAS
Russia
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'Ag3 B6 I1 O10'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ag3 B6 O10 I'
_chemical_formula_weight         675.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P -2xabc;-2yb;-2zac'
_symmetry_Int_Tables_number      62

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2

_cell_length_a                   12.7702(6)
_cell_length_b                   9.5617(4)
_cell_length_c                   8.5156(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1039.80(8)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    1323
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      29.41
_cell_measurement_temperature    573.0(5)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.3142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1216

_exptl_absorpt_coefficient_mu    8.607
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.056
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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_correction_T_min  0.416
_exptl_absorpt_correction_T_max  0.728
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      573
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            4860
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_full        26.93
_diffrn_measured_fraction_theta_max 0.87
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.041
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1283
_reflns_number_gt                712
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_gt          0.0571
_refine_ls_R_factor_all          0.1187
_refine_ls_wR_factor_ref         0.0628
_refine_ls_goodness_of_fit_ref   2.39
_refine_ls_goodness_of_fit_gt    3.16
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1283
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0409
_refine_ls_shift/su_mean         0.0046
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag -0.8971 1.1015 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'Superflip (Palatinus L. & Chapuis G.,2007)'
_computing_structure_refinement  
'Jana2006 (Petricek, V., Dusek, M. & Palatinus L., 2014)'
_computing_molecular_graphics    'Vesta (Momma, Izumi, 2008)'
_computing_publication_material  
'Jana2006 (Petricek, V., Dusek, M. & Palatinus L., 2014)'


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.43526(19) 0.25 0.3434(3) Uani 0.0893(7) 4 1 d . . .
Ag1 Ag 0.1120(5) 0.25 0.0093(10) Uani 0.120(4) 4 0.696(8) d . . .
Ag2 Ag 0.4989(10) 0.0660(11) 0.108(3) Uani 0.125(4) 8 0.349(12) d . . .
Ag3 Ag 0.6797(7) 0.25 0.2505(10) Uani 0.132(5) 4 0.572(10) d . . .
Ag4 Ag 0.0249(13) 0.0216(17) -0.0690(11) Uani 0.177(5) 8 0.292(4) d . . .
Ag5 Ag 0.548(3) 0.137(3) 0.1743(14) Uani 0.202(12) 8 0.225(14) d . . .
O1 O 0.5796(4) -0.1252(4) 0.1821(6) Uani 0.0377(18) 8 1 d . . .
O2 O 0.4230(5) -0.25 0.2224(9) Uani 0.036(2) 4 1 d . . .
O3 O 0.8277(4) -0.1271(5) 0.4752(6) Uani 0.0348(17) 8 1 d . . .
O4 O 0.7352(4) -0.25 0.2671(7) Uani 0.0157(18) 4 1 d . . .
O5 O 0.2440(4) -0.0919(4) 0.4501(6) Uani 0.0322(17) 8 1 d . . .
O6 O 0.7119(4) -0.0021(4) 0.3070(5) Uani 0.0346(17) 8 1 d . . .
B1 B 0.2336(6) 0.0129(7) 0.5565(10) Uani 0.027(3) 8 1 d . . .
B2 B 0.6924(6) -0.1151(7) 0.2015(10) Uani 0.022(2) 8 1 d . . .
B3 B 0.5286(10) -0.25 0.1898(14) Uani 0.029(4) 4 1 d . . .
B4 B 0.3289(8) -0.25 0.1286(12) Uani 0.014(3) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333

I1 I 0.0031(4) 0 -0.0013(4) 0.0050(4) 0 0.0079(6) 0 -0.0065(8) 0 -0.0144(16)
Ag1 Ag 0.0030(10) 0 0.0096(17) -0.0197(16) 0 0.028(4) 0 -0.021(2) 0 0.071(11)
Ag2 Ag 0.007(2) 0 0.013(2) 0 0.008(3) 0.018(6) -0.006(6) -0.015(5) -0.050(9)
0.23(3)
Ag3 Ag 0.033(4) 0 -0.021(3) -0.0134(18) 0 0 0 0 0 0.046(8)
Ag4 Ag -0.046(6) -0.035(5) 0.010(5) -0.018(5) 0.018(5) 0.007(4) -0.003(7)
0.011(8) -0.051(7) -0.137(13)
Ag5 Ag 0 0.036(6) 0 0.087(12) 0 -0.018(4) 0.20(2) 0 -0.028(5) 0

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
I1 I 0 0 0 -0.0015(2) 0 0.0020(3) 0 0 0 0 0 0 0.0060(7) 0 0
Ag1 Ag 0.0014(8) 0 0.0029(10) 0.0005(7) 0 0.0066(17) 0 0.0003(10) 0 0.004(3)
0.032(8) 0 0.002(2) 0 0.004(8)
Ag2 Ag 0.0036(12) 0.0003(9) -0.0001(10) -0.0006(7) -0.0005(8) 0.003(2)
-0.0025(15) -0.0058(19) -0.009(3) -0.033(8) 0.013(7) 0.017(7) 0.029(7)
0.028(12) 0.18(5)
Ag3 Ag 0.014(5) 0 -0.008(2) 0.0061(15) 0 -0.0055(18) 0 0.0020(10) 0 0.003(2)
0.001(2) 0 0.0021(13) 0 0.001(6)

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Ag1 . 4_555 2.582(7) ?
I1 Ag2 . . 2.788(17) ?
I1 Ag2 . 7_555 2.788(17) ?
I1 Ag3 . . 3.221(9) ?
I1 Ag3 . 4_455 3.360(9) ?
I1 Ag4 . 2_555 2.749(16) ?
I1 Ag4 . 4_555 3.126(14) ?
I1 Ag4 . 6_555 3.126(14) ?
I1 Ag4 . 8_555 2.749(16) ?
I1 Ag5 . . 2.30(3) ?
I1 Ag5 . 7_555 2.30(3) ?
Ag1 Ag3 . 4_455 2.221(12) ?
Ag1 Ag4 . . 2.540(16) ?
Ag1 Ag4 . 3_555 3.172(16) ?
Ag1 Ag4 . 5_555 3.172(16) ?
Ag1 Ag4 . 7_555 2.540(16) ?
Ag1 Ag5 . 4_455 3.018(19) ?
Ag1 Ag5 . 6_455 3.018(19) ?
Ag1 O2 . 2_554 2.484(11) ?
Ag1 O5 . 2_554 2.433(7) ?
Ag1 O5 . 8_554 2.433(7) ?
Ag2 Ag2 . 5_655 2.23(3) ?
Ag2 Ag2 . 7_555 3.519(15) ?
Ag2 Ag3 . . 3.146(16) ?
Ag2 Ag4 . 2_555 2.89(2) ?
Ag2 Ag5 . . 1.08(3) ?
Ag2 Ag5 . 5_655 3.15(3) ?
Ag2 Ag5 . 7_555 2.96(3) ?
Ag2 O1 . . 2.191(13) ?
Ag2 O3 . 2_654 2.555(16) ?
Ag3 Ag5 . . 2.11(3) ?
Ag3 Ag5 . 7_555 2.11(3) ?
Ag3 O3 . 2_654 2.624(9) ?
Ag3 O3 . 8_654 2.624(9) ?
Ag3 O6 . . 2.492(5) ?
Ag3 O6 . 7_555 2.492(5) ?
Ag4 Ag4 . 5_555 1.399(16) ?
Ag4 Ag5 . 2_554 2.82(2) ?
Ag4 Ag5 . 6_455 3.550(18) ?
Ag5 Ag5 . 7_555 2.16(4) ?
Ag5 O1 . . 2.54(3) ?
Ag5 O3 . 2_654 2.33(3) ?
B1 O3 . 5_656 1.370(8) ?
B1 O5 . . 1.357(9) ?
B1 O6 . 5_656 1.359(9) ?
B2 O1 . . 1.453(9) ?
B2 O4 . . 1.509(8) ?
B2 O5 . 6_555 1.467(9) ?
B2 O6 . . 1.427(9) ?
B3 O1 . . 1.361(7) ?
B3 O1 . 7_545 1.361(7) ?
B3 O2 . . 1.376(14) ?
B4 O2 . . 1.443(12) ?
B4 O3 . 4_445 1.471(7) ?
B4 O3 . 6_455 1.471(7) ?
B4 O4 . 4_445 1.490(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ag1 I1 Ag2 4_555 . . 95.4(3) ?
Ag1 I1 Ag2 4_555 . 7_555 95.4(3) ?
Ag1 I1 Ag3 4_555 . . 43.3(2) ?
Ag1 I1 Ag3 4_555 . 4_455 164.7(3) ?
Ag1 I1 Ag4 4_555 . 2_555 72.9(3) ?
Ag1 I1 Ag4 4_555 . 4_555 51.8(3) ?
Ag1 I1 Ag4 4_555 . 6_555 51.8(3) ?
Ag1 I1 Ag4 4_555 . 8_555 72.9(3) ?
Ag1 I1 Ag5 4_555 . . 76.1(7) ?
Ag1 I1 Ag5 4_555 . 7_555 76.1(7) ?
Ag2 I1 Ag2 . . 7_555 78.3(5) ?
Ag2 I1 Ag3 . . . 62.7(3) ?
Ag2 I1 Ag3 . . 4_455 96.4(3) ?
Ag2 I1 Ag4 . . 2_555 62.9(4) ?
Ag2 I1 Ag4 . . 4_555 140.9(4) ?
Ag2 I1 Ag4 . . 6_555 83.9(4) ?
Ag2 I1 Ag4 . . 8_555 137.5(4) ?
Ag2 I1 Ag5 . . . 21.9(8) ?
Ag2 I1 Ag5 . . 7_555 70.4(7) ?
Ag2 I1 Ag3 7_555 . . 62.7(3) ?
Ag2 I1 Ag3 7_555 . 4_455 96.4(3) ?
Ag2 I1 Ag4 7_555 . 2_555 137.5(4) ?
Ag2 I1 Ag4 7_555 . 4_555 83.9(4) ?
Ag2 I1 Ag4 7_555 . 6_555 140.9(4) ?
Ag2 I1 Ag4 7_555 . 8_555 62.9(4) ?
Ag2 I1 Ag5 7_555 . . 70.4(7) ?
Ag2 I1 Ag5 7_555 . 7_555 21.9(8) ?
Ag3 I1 Ag3 . . 4_455 152.0(2) ?
Ag3 I1 Ag4 . . 2_555 83.5(3) ?
Ag3 I1 Ag4 . . 4_555 78.2(3) ?
Ag3 I1 Ag4 . . 6_555 78.2(3) ?
Ag3 I1 Ag4 . . 8_555 83.5(3) ?
Ag3 I1 Ag5 . . . 40.7(8) ?
Ag3 I1 Ag5 . . 7_555 40.7(8) ?
Ag3 I1 Ag4 4_455 . 2_555 104.1(3) ?
Ag3 I1 Ag4 4_455 . 4_555 120.1(3) ?
Ag3 I1 Ag4 4_455 . 6_555 120.1(3) ?
Ag3 I1 Ag4 4_455 . 8_555 104.1(3) ?
Ag3 I1 Ag5 4_455 . . 117.1(7) ?
Ag3 I1 Ag5 4_455 . 7_555 117.1(7) ?
Ag4 I1 Ag4 2_555 . 4_555 115.2(4) ?
Ag4 I1 Ag4 2_555 . 6_555 26.6(4) ?
Ag4 I1 Ag4 2_555 . 8_555 141.7(4) ?
Ag4 I1 Ag5 2_555 . . 67.1(6) ?
Ag4 I1 Ag5 2_555 . 7_555 119.8(8) ?
Ag4 I1 Ag4 4_555 . 6_555 88.6(4) ?
Ag4 I1 Ag4 4_555 . 8_555 26.6(4) ?
Ag4 I1 Ag5 4_555 . . 119.0(8) ?
Ag4 I1 Ag5 4_555 . 7_555 80.1(6) ?
Ag4 I1 Ag4 6_555 . 8_555 115.2(4) ?
Ag4 I1 Ag5 6_555 . . 80.1(6) ?
Ag4 I1 Ag5 6_555 . 7_555 119.0(8) ?
Ag4 I1 Ag5 8_555 . . 119.8(8) ?
Ag4 I1 Ag5 8_555 . 7_555 67.1(6) ?
Ag5 I1 Ag5 . . 7_555 56.0(9) ?
I1 Ag1 Ag3 4_455 . 4_455 83.8(4) ?
I1 Ag1 Ag4 4_455 . . 75.2(4) ?
I1 Ag1 Ag4 4_455 . 3_555 56.0(3) ?
I1 Ag1 Ag4 4_455 . 5_555 56.0(3) ?
I1 Ag1 Ag4 4_455 . 7_555 75.2(4) ?
I1 Ag1 Ag5 4_455 . 4_455 47.8(7) ?
I1 Ag1 Ag5 4_455 . 6_455 47.8(7) ?
I1 Ag1 O2 4_455 . 2_554 108.7(3) ?
I1 Ag1 O5 4_455 . 2_554 139.56(19) ?
I1 Ag1 O5 4_455 . 8_554 139.56(19) ?
Ag3 Ag1 Ag4 4_455 . . 114.4(3) ?
Ag3 Ag1 Ag4 4_455 . 3_555 93.8(3) ?
Ag3 Ag1 Ag4 4_455 . 5_555 93.8(3) ?
Ag3 Ag1 Ag4 4_455 . 7_555 114.4(3) ?
Ag3 Ag1 Ag5 4_455 . 4_455 44.2(6) ?
Ag3 Ag1 Ag5 4_455 . 6_455 44.2(6) ?
Ag3 Ag1 O2 4_455 . 2_554 167.5(4) ?
Ag3 Ag1 O5 4_455 . 2_554 84.1(3) ?
Ag3 Ag1 O5 4_455 . 8_554 84.1(3) ?
Ag4 Ag1 Ag4 . . 3_555 120.3(5) ?
Ag4 Ag1 Ag4 . . 5_555 25.4(3) ?
Ag4 Ag1 Ag4 . . 7_555 118.6(5) ?
Ag4 Ag1 Ag5 . . 4_455 115.0(7) ?
Ag4 Ag1 Ag5 . . 6_455 78.9(6) ?
Ag4 Ag1 O2 . . 2_554 70.3(3) ?
Ag4 Ag1 O5 . . 2_554 75.1(4) ?
Ag4 Ag1 O5 . . 8_554 144.2(4) ?
Ag4 Ag1 Ag4 3_555 . 5_555 109.9(4) ?
Ag4 Ag1 Ag4 3_555 . 7_555 25.4(3) ?
Ag4 Ag1 Ag5 3_555 . 4_455 54.1(5) ?
Ag4 Ag1 Ag5 3_555 . 6_455 90.0(6) ?
Ag4 Ag1 O2 3_555 . 2_554 93.4(3) ?
Ag4 Ag1 O5 3_555 . 2_554 163.4(4) ?
Ag4 Ag1 O5 3_555 . 8_554 86.6(3) ?
Ag4 Ag1 Ag4 5_555 . 7_555 120.3(5) ?
Ag4 Ag1 Ag5 5_555 . 4_455 90.0(6) ?
Ag4 Ag1 Ag5 5_555 . 6_455 54.1(5) ?
Ag4 Ag1 O2 5_555 . 2_554 93.4(3) ?
Ag4 Ag1 O5 5_555 . 2_554 86.6(3) ?
Ag4 Ag1 O5 5_555 . 8_554 163.4(4) ?
Ag4 Ag1 Ag5 7_555 . 4_455 78.9(6) ?
Ag4 Ag1 Ag5 7_555 . 6_455 115.0(7) ?
Ag4 Ag1 O2 7_555 . 2_554 70.3(3) ?
Ag4 Ag1 O5 7_555 . 2_554 144.2(4) ?
Ag4 Ag1 O5 7_555 . 8_554 75.1(4) ?
Ag5 Ag1 Ag5 4_455 . 6_455 42.0(7) ?
Ag5 Ag1 O2 4_455 . 2_554 146.0(6) ?
Ag5 Ag1 O5 4_455 . 2_554 127.8(6) ?
Ag5 Ag1 O5 4_455 . 8_554 99.7(6) ?
Ag5 Ag1 O2 6_455 . 2_554 146.0(6) ?
Ag5 Ag1 O5 6_455 . 2_554 99.7(6) ?
Ag5 Ag1 O5 6_455 . 8_554 127.8(6) ?
O2 Ag1 O5 2_554 . 2_554 86.1(3) ?
O2 Ag1 O5 2_554 . 8_554 86.1(3) ?
O5 Ag1 O5 2_554 . 8_554 76.8(2) ?
I1 Ag2 Ag2 . . 5_655 162.4(7) ?
I1 Ag2 Ag2 . . 7_555 50.9(4) ?
I1 Ag2 Ag3 . . . 65.4(4) ?
I1 Ag2 Ag4 . . 2_555 57.9(5) ?
I1 Ag2 Ag5 . . . 52.8(17) ?
I1 Ag2 Ag5 . . 5_655 152.1(8) ?
I1 Ag2 Ag5 . . 7_555 47.1(5) ?
I1 Ag2 O1 . . . 117.2(9) ?
I1 Ag2 O3 . . 2_654 115.3(5) ?
Ag2 Ag2 Ag2 5_655 . 7_555 124.4(9) ?
Ag2 Ag2 Ag3 5_655 . . 128.6(7) ?
Ag2 Ag2 Ag4 5_655 . 2_555 128.5(7) ?
Ag2 Ag2 Ag5 5_655 . . 141.1(19) ?
Ag2 Ag2 Ag5 5_655 . 5_655 12.4(7) ?
Ag2 Ag2 Ag5 5_655 . 7_555 134.1(9) ?
Ag2 Ag2 O1 5_655 . . 76.1(6) ?
Ag2 Ag2 O3 5_655 . 2_654 75.7(7) ?
Ag2 Ag2 Ag3 7_555 . . 56.0(3) ?
Ag2 Ag2 Ag4 7_555 . 2_555 106.8(7) ?
Ag2 Ag2 Ag5 7_555 . . 51.0(16) ?
Ag2 Ag2 Ag5 7_555 . 5_655 128.1(8) ?
Ag2 Ag2 Ag5 7_555 . 7_555 16.5(6) ?
Ag2 Ag2 O1 7_555 . . 146.5(7) ?
Ag2 Ag2 O3 7_555 . 2_654 76.8(4) ?
Ag3 Ag2 Ag4 . . 2_555 82.7(6) ?
Ag3 Ag2 Ag5 . . . 12.6(16) ?
Ag3 Ag2 Ag5 . . 5_655 141.1(8) ?
Ag3 Ag2 Ag5 . . 7_555 40.2(6) ?
Ag3 Ag2 O1 . . . 90.6(5) ?
Ag3 Ag2 O3 . . 2_654 53.6(3) ?
Ag4 Ag2 Ag5 2_555 . . 75.3(15) ?
Ag4 Ag2 Ag5 2_555 . 5_655 121.9(6) ?
Ag4 Ag2 Ag5 2_555 . 7_555 96.8(7) ?
Ag4 Ag2 O1 2_555 . . 62.2(6) ?
Ag4 Ag2 O3 2_555 . 2_654 125.4(7) ?
Ag5 Ag2 Ag5 . . 5_655 153.6(19) ?
Ag5 Ag2 Ag5 . . 7_555 34.6(16) ?
Ag5 Ag2 O1 . . . 96.0(18) ?
Ag5 Ag2 O3 . . 2_654 65.7(15) ?
Ag5 Ag2 Ag5 5_655 . 7_555 140.9(8) ?
Ag5 Ag2 O1 5_655 . . 78.1(6) ?
Ag5 Ag2 O3 5_655 . 2_654 88.0(8) ?
Ag5 Ag2 O1 7_555 . . 130.3(9) ?
Ag5 Ag2 O3 7_555 . 2_654 71.5(7) ?
O1 Ag2 O3 . . 2_654 84.9(5) ?
I1 Ag3 I1 . . 4_555 179.5(3) ?
I1 Ag3 Ag1 . . 4_555 52.9(3) ?
I1 Ag3 Ag2 . . . 51.9(3) ?
I1 Ag3 Ag2 . . 7_555 51.9(3) ?
I1 Ag3 Ag5 . . . 45.5(7) ?
I1 Ag3 Ag5 . . 7_555 45.5(7) ?
I1 Ag3 O3 . . 2_654 100.6(3) ?
I1 Ag3 O3 . . 8_654 100.6(3) ?
I1 Ag3 O6 . . . 96.5(2) ?
I1 Ag3 O6 . . 7_555 96.5(2) ?
I1 Ag3 Ag1 4_555 . 4_555 126.7(4) ?
I1 Ag3 Ag2 4_555 . . 128.4(4) ?
I1 Ag3 Ag2 4_555 . 7_555 128.4(4) ?
I1 Ag3 Ag5 4_555 . . 134.8(7) ?
I1 Ag3 Ag5 4_555 . 7_555 134.8(7) ?
I1 Ag3 O3 4_555 . 2_654 79.8(2) ?
I1 Ag3 O3 4_555 . 8_654 79.8(2) ?
I1 Ag3 O6 4_555 . . 83.4(2) ?
I1 Ag3 O6 4_555 . 7_555 83.4(2) ?
Ag1 Ag3 Ag2 4_555 . . 94.0(5) ?
Ag1 Ag3 Ag2 4_555 . 7_555 94.0(5) ?
Ag1 Ag3 Ag5 4_555 . . 88.4(6) ?
Ag1 Ag3 Ag5 4_555 . 7_555 88.4(6) ?
Ag1 Ag3 O3 4_555 . 2_654 144.0(3) ?
Ag1 Ag3 O3 4_555 . 8_654 144.0(3) ?
Ag1 Ag3 O6 4_555 . . 83.5(2) ?
Ag1 Ag3 O6 4_555 . 7_555 83.5(2) ?
Ag2 Ag3 Ag2 . . 7_555 68.0(4) ?
Ag2 Ag3 Ag5 . . . 6.4(7) ?
Ag2 Ag3 Ag5 . . 7_555 65.2(8) ?
Ag2 Ag3 O3 . . 2_654 51.6(4) ?
Ag2 Ag3 O3 . . 8_654 83.1(4) ?
Ag2 Ag3 O6 . . . 69.8(3) ?
Ag2 Ag3 O6 . . 7_555 137.4(4) ?
Ag2 Ag3 Ag5 7_555 . . 65.2(8) ?
Ag2 Ag3 Ag5 7_555 . 7_555 6.4(7) ?
Ag2 Ag3 O3 7_555 . 2_654 83.1(4) ?
Ag2 Ag3 O3 7_555 . 8_654 51.6(4) ?
Ag2 Ag3 O6 7_555 . . 137.4(4) ?
Ag2 Ag3 O6 7_555 . 7_555 69.8(3) ?
Ag5 Ag3 Ag5 . . 7_555 61.7(11) ?
Ag5 Ag3 O3 . . 2_654 57.7(6) ?
Ag5 Ag3 O3 . . 8_654 85.7(6) ?
Ag5 Ag3 O6 . . . 72.3(8) ?
Ag5 Ag3 O6 . . 7_555 133.5(9) ?
Ag5 Ag3 O3 7_555 . 2_654 85.7(6) ?
Ag5 Ag3 O3 7_555 . 8_654 57.7(6) ?
Ag5 Ag3 O6 7_555 . . 133.5(9) ?
Ag5 Ag3 O6 7_555 . 7_555 72.3(8) ?
O3 Ag3 O3 2_654 . 8_654 53.2(2) ?
O3 Ag3 O6 2_654 . . 75.24(18) ?
O3 Ag3 O6 2_654 . 7_555 127.7(3) ?
O3 Ag3 O6 8_654 . . 127.7(3) ?
O3 Ag3 O6 8_654 . 7_555 75.24(18) ?
O6 Ag3 O6 . . 7_555 150.6(4) ?
I1 Ag4 I1 2_554 . 4_455 153.4(5) ?
I1 Ag4 Ag1 2_554 . . 143.3(7) ?
I1 Ag4 Ag1 2_554 . 3_545 51.1(3) ?
I1 Ag4 Ag2 2_554 . 2_554 59.2(4) ?
I1 Ag4 Ag4 2_554 . 5_555 91.9(10) ?
I1 Ag4 Ag5 2_554 . 2_554 48.8(6) ?
I1 Ag4 Ag5 2_554 . 6_455 122.4(6) ?
I1 Ag4 Ag1 4_455 . . 53.0(3) ?
I1 Ag4 Ag1 4_455 . 3_545 105.8(4) ?
I1 Ag4 Ag2 4_455 . 2_554 138.5(6) ?
I1 Ag4 Ag4 4_455 . 5_555 61.5(8) ?
I1 Ag4 Ag5 4_455 . 2_554 137.1(9) ?
I1 Ag4 Ag5 4_455 . 6_455 39.7(5) ?
Ag1 Ag4 Ag1 . . 3_545 154.6(5) ?
Ag1 Ag4 Ag2 . . 2_554 123.0(6) ?
Ag1 Ag4 Ag4 . . 5_555 103.4(9) ?
Ag1 Ag4 Ag5 . . 2_554 144.1(7) ?
Ag1 Ag4 Ag5 . . 6_455 56.5(5) ?
Ag1 Ag4 Ag2 3_545 . 2_554 81.8(5) ?
Ag1 Ag4 Ag4 3_545 . 5_555 51.2(8) ?
Ag1 Ag4 Ag5 3_545 . 2_554 60.2(6) ?
Ag1 Ag4 Ag5 3_545 . 6_455 98.5(6) ?
Ag2 Ag4 Ag4 2_554 . 5_555 131.8(11) ?
Ag2 Ag4 Ag5 2_554 . 2_554 21.8(6) ?
Ag2 Ag4 Ag5 2_554 . 6_455 178.2(8) ?
Ag4 Ag4 Ag5 5_555 . 2_554 110.1(11) ?
Ag4 Ag4 Ag5 5_555 . 6_455 48.2(9) ?
Ag5 Ag4 Ag5 2_554 . 6_455 158.3(9) ?
I1 Ag5 Ag1 . . 4_555 56.2(4) ?
I1 Ag5 Ag2 . . . 105(2) ?
I1 Ag5 Ag2 . . 5_655 130.6(13) ?
I1 Ag5 Ag2 . . 7_555 62.5(8) ?
I1 Ag5 Ag3 . . . 93.8(8) ?
I1 Ag5 Ag4 . . 2_555 64.1(6) ?
I1 Ag5 Ag4 . . 6_555 60.2(4) ?
I1 Ag5 Ag5 . . 7_555 62.0(10) ?
I1 Ag5 O1 . . . 123.2(10) ?
I1 Ag5 O3 . . 2_654 154.3(13) ?
Ag1 Ag5 Ag2 4_555 . . 148.0(19) ?
Ag1 Ag5 Ag2 4_555 . 5_655 162.7(10) ?
Ag1 Ag5 Ag2 4_555 . 7_555 83.3(7) ?
Ag1 Ag5 Ag3 4_555 . . 47.4(4) ?
Ag1 Ag5 Ag4 4_555 . 2_555 65.8(4) ?
Ag1 Ag5 Ag4 4_555 . 6_555 44.6(3) ?
Ag1 Ag5 Ag5 4_555 . 7_555 69.0(7) ?
Ag1 Ag5 O1 4_555 . . 106.6(7) ?
Ag1 Ag5 O3 4_555 . 2_654 118.6(13) ?
Ag2 Ag5 Ag2 . . 5_655 26.4(13) ?
Ag2 Ag5 Ag2 . . 7_555 112.5(19) ?
Ag2 Ag5 Ag3 . . . 161(2) ?
Ag2 Ag5 Ag4 . . 2_555 82.9(17) ?
Ag2 Ag5 Ag4 . . 6_555 104.6(17) ?
Ag2 Ag5 Ag5 . . 7_555 129(2) ?
Ag2 Ag5 O1 . . . 59.1(14) ?
Ag2 Ag5 O3 . . 2_654 89.3(14) ?
Ag2 Ag5 Ag2 5_655 . 7_555 114.0(7) ?
Ag2 Ag5 Ag3 5_655 . . 134.7(12) ?
Ag2 Ag5 Ag4 5_655 . 2_555 101.5(9) ?
Ag2 Ag5 Ag4 5_655 . 6_555 121.1(9) ?
Ag2 Ag5 Ag5 5_655 . 7_555 128.1(8) ?
Ag2 Ag5 O1 5_655 . . 56.1(5) ?
Ag2 Ag5 O3 5_655 . 2_654 63.1(5) ?
Ag2 Ag5 Ag3 7_555 . . 74.6(9) ?
Ag2 Ag5 Ag4 7_555 . 2_555 126.5(10) ?
Ag2 Ag5 Ag4 7_555 . 6_555 117.5(8) ?
Ag2 Ag5 Ag5 7_555 . 7_555 16.5(8) ?
Ag2 Ag5 O1 7_555 . . 170.0(8) ?
Ag2 Ag5 O3 7_555 . 2_654 92.5(8) ?
Ag3 Ag5 Ag4 . . 2_555 107.5(7) ?
Ag3 Ag5 Ag4 . . 6_555 86.2(6) ?
Ag3 Ag5 Ag5 . . 7_555 59.1(12) ?
Ag3 Ag5 O1 . . . 111.7(13) ?
Ag3 Ag5 O3 . . 2_654 72.4(10) ?
Ag4 Ag5 Ag4 2_555 . 6_555 21.7(4) ?
Ag4 Ag5 Ag5 2_555 . 7_555 122.6(10) ?
Ag4 Ag5 O1 2_555 . . 60.1(6) ?
Ag4 Ag5 O3 2_555 . 2_654 140.2(13) ?
Ag4 Ag5 Ag5 6_555 . 7_555 108.1(7) ?
Ag4 Ag5 O1 6_555 . . 71.4(5) ?
Ag4 Ag5 O3 6_555 . 2_654 137.1(12) ?
Ag5 Ag5 O1 7_555 . . 170.6(19) ?
Ag5 Ag5 O3 7_555 . 2_654 92.3(12) ?
O1 Ag5 O3 . . 2_654 82.5(9) ?
O3 B1 O5 5_656 . . 120.8(7) ?
O3 B1 O6 5_656 . 5_656 121.4(6) ?
O5 B1 O6 . . 5_656 117.7(6) ?
O1 B2 O4 . . . 110.2(5) ?
O1 B2 O5 . . 6_555 110.8(6) ?
O1 B2 O6 . . . 107.2(6) ?
O4 B2 O5 . . 6_555 107.0(5) ?
O4 B2 O6 . . . 110.5(6) ?
O5 B2 O6 6_555 . . 111.1(5) ?
O1 B3 O1 . . 7_545 122.5(9) ?
O1 B3 O2 . . . 118.6(5) ?
O1 B3 O2 7_545 . . 118.6(5) ?
O2 B4 O3 . . 4_445 109.9(5) ?
O2 B4 O3 . . 6_455 109.9(5) ?
O2 B4 O4 . . 4_445 109.8(7) ?
O3 B4 O3 4_445 . 6_455 106.1(7) ?
O3 B4 O4 4_445 . 4_445 110.5(5) ?
O3 B4 O4 6_455 . 4_445 110.5(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_Na3B6O10I_298K
_audit_block_doi                 10.5517/ccdc.csd.cc2b9vbv
_database_code_depnum_ccdc_archive 'CCDC 2154417'
loop_
_audit_author_name
_audit_author_address
'Sergey Volkov'
;KSC RAS
Russia
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'B6 O10 Na3 I'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'B6 O10 Na3 I'
_chemical_formula_weight         420.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P -2xabc;-2yb;-2zac'
_symmetry_Int_Tables_number      62

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2

_cell_length_a                   12.8162(6)
_cell_length_b                   9.9063(5)
_cell_length_c                   7.6762(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     974.58(8)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      35.76
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.8674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             784

_exptl_absorpt_coefficient_mu    3.465
_exptl_crystal_description       block
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.107
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS, (Bruker,2016)'
_exptl_absorpt_correction_T_min  0.6509
_exptl_absorpt_correction_T_max  0.8101
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II CCD detector'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            16847
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         35.76
_diffrn_reflns_theta_full        35.63
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             2312
_reflns_number_gt                1821
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_gt          0.0296
_refine_ls_R_factor_all          0.0394
_refine_ls_wR_factor_ref         0.0309
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_goodness_of_fit_gt    1.44
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2312
_refine_ls_number_parameters     104
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0128
_refine_ls_shift/su_mean         0.0010
_refine_diff_density_max         1.70
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       640(110)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Na 0.0362 0.0249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'APEX3 (Bruker, 2016)'
_computing_structure_solution    'Superflip (Palatinus L. & Chapuis G.,2007)'
_computing_structure_refinement  
'Jana2006 (Petricek, V., Dusek, M. & Palatinus L., 2014)'
_computing_molecular_graphics    'Vesta (Momma, Izumi, 2008)'
_computing_publication_material  
'Jana2006 (Petricek, V., Dusek, M. & Palatinus L., 2014)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.444920(15) 0.25 0.22631(3) Uani 0.01994(6) 4 1 d . . .
Na1 Na 0.5 0 0 Uani 0.0265(4) 4 1 d . . .
Na2 Na 0.5 0 0.5 Uani 0.0222(3) 4 1 d . . .
Na3 Na 0.79866(11) -0.25 0.6249(3) Uani 0.0442(6) 4 1 d . . .
O1 O 0.55158(9) -0.12960(13) 0.26018(16) Uani 0.0097(3) 8 1 d . . .
O2 O 0.39275(15) -0.25 0.2545(3) Uani 0.0171(5) 4 1 d . . .
O3 O 0.71387(10) -0.09486(12) 0.41374(16) Uani 0.0132(3) 8 1 d . . .
O4 O 0.70895(12) -0.25 0.1782(2) Uani 0.0072(4) 4 1 d . . .
O5 O 0.33086(10) -0.12990(13) 0.50483(17) Uani 0.0152(4) 8 1 d . . .
O6 O 0.68627(9) -0.01148(12) 0.12220(16) Uani 0.0114(3) 8 1 d . . .
B1 B 0.26822(15) -0.01980(19) 0.4927(2) Uani 0.0104(5) 8 1 d . . .
B2 B 0.66527(15) -0.11843(18) 0.2470(2) Uani 0.0082(4) 8 1 d . . .
B3 B 0.4986(2) -0.25 0.2609(3) Uani 0.0092(6) 4 1 d . . .
B4 B 0.3184(2) -0.25 0.3959(4) Uani 0.0105(6) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Na1 . . 3.1064(3) ?
I1 Na1 . 3_655 3.1064(3) ?
I1 Na2 . . 3.3235(3) ?
I1 Na2 . 3_656 3.3235(3) ?
I1 Na3 . 2_654 3.3771(15) ?
I1 Na3 . 3_656 3.3241(15) ?
Na1 Na1 . 3_645 4.9531(5) ?
Na1 Na1 . 3_655 4.9531(5) ?
Na1 Na2 . 1_554 3.8381(4) ?
Na1 Na2 . . 3.8381(4) ?
Na1 Na3 . 2_654 3.7029(11) ?
Na1 Na3 . 4_445 3.7029(11) ?
Na1 O1 . . 2.4646(12) ?
Na1 O1 . 5_655 2.4646(12) ?
Na1 O6 . . 2.5675(12) ?
Na1 O6 . 5_655 2.5675(12) ?
Na2 Na2 . 3_646 4.9531(5) ?
Na2 Na2 . 3_656 4.9531(5) ?
Na2 Na3 . . 4.6589(13) ?
Na2 Na3 . 2_654 4.5913(15) ?
Na2 Na3 . 3_656 4.6589(13) ?
Na2 Na3 . 4_446 4.5913(15) ?
Na2 O1 . . 2.3397(12) ?
Na2 O1 . 5_656 2.3397(12) ?
Na2 O3 . . 2.9724(13) ?
Na2 O3 . 5_656 2.9724(13) ?
Na2 O5 . . 2.5212(13) ?
Na2 O5 . 5_656 2.5212(13) ?
Na3 O3 . . 2.4843(19) ?
Na3 O3 . 7_545 2.4843(19) ?
Na3 O6 . 2_655 2.5976(12) ?
Na3 O6 . 8_645 2.5976(12) ?
B1 Na1 . 2_555 3.4435(19) ?
B1 Na2 . . 2.9776(19) ?
B1 Na3 . 3_656 2.949(2) ?
B1 O3 . 5_656 1.363(2) ?
B1 O5 . . 1.358(2) ?
B1 O6 . 6_455 1.374(2) ?
B2 Na1 . . 3.0754(18) ?
B2 Na2 . . 3.1039(18) ?
B2 O1 . . 1.465(2) ?
B2 O3 . . 1.442(2) ?
B2 O4 . . 1.514(2) ?
B2 O6 . . 1.454(2) ?
B3 Na1 . . 3.1848(16) ?
B3 Na1 . 3_645 3.1848(16) ?
B3 Na2 . . 3.0828(15) ?
B3 Na2 . 3_646 3.0828(15) ?
B3 O1 . . 1.3724(18) ?
B3 O1 . 7_545 1.3724(18) ?
B3 O2 . . 1.357(3) ?
B4 Na2 . . 3.4915(19) ?
B4 Na2 . 3_646 3.4915(19) ?
B4 O2 . . 1.445(3) ?
B4 O4 . 4_445 1.513(3) ?
B4 O5 . . 1.463(2) ?
B4 O5 . 7_545 1.463(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Na1 I1 Na1 . . 3_655 105.738(7) ?
Na1 I1 Na2 . . . 73.211(4) ?
Na1 I1 Na2 . . 3_656 154.071(7) ?
Na1 I1 Na3 . . 2_654 69.514(18) ?
Na1 I1 Na3 . . 3_656 113.923(17) ?
Na1 I1 Na2 3_655 . . 154.071(7) ?
Na1 I1 Na2 3_655 . 3_656 73.211(4) ?
Na1 I1 Na3 3_655 . 2_654 69.514(18) ?
Na1 I1 Na3 3_655 . 3_656 113.923(17) ?
Na2 I1 Na2 . . 3_656 96.348(6) ?
Na2 I1 Na3 . . 2_654 86.50(2) ?
Na2 I1 Na3 . . 3_656 88.99(2) ?
Na2 I1 Na3 3_656 . 2_654 86.50(2) ?
Na2 I1 Na3 3_656 . 3_656 88.99(2) ?
Na3 I1 Na3 2_654 . 3_656 173.23(5) ?
I1 Na1 I1 . . 3_645 180 ?
I1 Na1 Na1 . . 3_645 142.869(3) ?
I1 Na1 Na1 . . 3_655 37.131(3) ?
I1 Na1 Na2 . . 1_554 124.003(4) ?
I1 Na1 Na2 . . . 55.997(4) ?
I1 Na1 Na3 . . 2_654 58.69(2) ?
I1 Na1 Na3 . . 4_445 121.31(2) ?
I1 Na1 O1 . . . 91.32(3) ?
I1 Na1 O1 . . 5_655 88.68(3) ?
I1 Na1 O6 . . . 92.42(3) ?
I1 Na1 O6 . . 5_655 87.58(3) ?
I1 Na1 Na1 3_645 . 3_645 37.131(3) ?
I1 Na1 Na1 3_645 . 3_655 142.869(3) ?
I1 Na1 Na2 3_645 . 1_554 55.997(4) ?
I1 Na1 Na2 3_645 . . 124.003(4) ?
I1 Na1 Na3 3_645 . 2_654 121.31(2) ?
I1 Na1 Na3 3_645 . 4_445 58.69(2) ?
I1 Na1 O1 3_645 . . 88.68(3) ?
I1 Na1 O1 3_645 . 5_655 91.32(3) ?
I1 Na1 O6 3_645 . . 87.58(3) ?
I1 Na1 O6 3_645 . 5_655 92.42(3) ?
Na1 Na1 Na1 3_645 . 3_655 180 ?
Na1 Na1 Na2 3_645 . 1_554 90 ?
Na1 Na1 Na2 3_645 . . 90 ?
Na1 Na1 Na3 3_645 . 2_654 131.976(16) ?
Na1 Na1 Na3 3_645 . 4_445 48.024(16) ?
Na1 Na1 O1 3_645 . . 58.60(3) ?
Na1 Na1 O1 3_645 . 5_655 121.40(3) ?
Na1 Na1 O6 3_645 . . 87.46(3) ?
Na1 Na1 O6 3_645 . 5_655 92.54(3) ?
Na1 Na1 Na2 3_655 . 1_554 90 ?
Na1 Na1 Na2 3_655 . . 90 ?
Na1 Na1 Na3 3_655 . 2_654 48.024(16) ?
Na1 Na1 Na3 3_655 . 4_445 131.976(16) ?
Na1 Na1 O1 3_655 . . 121.40(3) ?
Na1 Na1 O1 3_655 . 5_655 58.60(3) ?
Na1 Na1 O6 3_655 . . 92.54(3) ?
Na1 Na1 O6 3_655 . 5_655 87.46(3) ?
Na2 Na1 Na2 1_554 . . 180 ?
Na2 Na1 Na3 1_554 . 2_654 105.01(3) ?
Na2 Na1 Na3 1_554 . 4_445 74.99(3) ?
Na2 Na1 O1 1_554 . . 144.13(3) ?
Na2 Na1 O1 1_554 . 5_655 35.87(3) ?
Na2 Na1 O6 1_554 . . 111.43(3) ?
Na2 Na1 O6 1_554 . 5_655 68.57(3) ?
Na2 Na1 Na3 . . 2_654 74.99(3) ?
Na2 Na1 Na3 . . 4_445 105.01(3) ?
Na2 Na1 O1 . . . 35.87(3) ?
Na2 Na1 O1 . . 5_655 144.13(3) ?
Na2 Na1 O6 . . . 68.57(3) ?
Na2 Na1 O6 . . 5_655 111.43(3) ?
Na3 Na1 Na3 2_654 . 4_445 180 ?
Na3 Na1 O1 2_654 . . 87.23(4) ?
Na3 Na1 O1 2_654 . 5_655 92.77(4) ?
Na3 Na1 O6 2_654 . . 44.53(3) ?
Na3 Na1 O6 2_654 . 5_655 135.47(3) ?
Na3 Na1 O1 4_445 . . 92.77(4) ?
Na3 Na1 O1 4_445 . 5_655 87.23(4) ?
Na3 Na1 O6 4_445 . . 135.47(3) ?
Na3 Na1 O6 4_445 . 5_655 44.53(3) ?
O1 Na1 O1 . . 5_655 180 ?
O1 Na1 O6 . . . 55.35(4) ?
O1 Na1 O6 . . 5_655 124.65(4) ?
O1 Na1 O6 5_655 . . 124.65(4) ?
O1 Na1 O6 5_655 . 5_655 55.35(4) ?
O6 Na1 O6 . . 5_655 180 ?
I1 Na2 I1 . . 3_646 180 ?
I1 Na2 Na1 . . . 50.792(3) ?
I1 Na2 Na1 . . 1_556 129.208(3) ?
I1 Na2 Na2 . . 3_646 138.174(3) ?
I1 Na2 Na2 . . 3_656 41.826(3) ?
I1 Na2 Na3 . . . 134.489(19) ?
I1 Na2 Na3 . . 2_654 47.237(16) ?
I1 Na2 Na3 . . 3_656 45.511(19) ?
I1 Na2 Na3 . . 4_446 132.763(16) ?
I1 Na2 O1 . . . 88.37(3) ?
I1 Na2 O1 . . 5_656 91.63(3) ?
I1 Na2 O3 . . . 106.89(2) ?
I1 Na2 O3 . . 5_656 73.11(2) ?
I1 Na2 O5 . . . 101.95(3) ?
I1 Na2 O5 . . 5_656 78.05(3) ?
I1 Na2 Na1 3_646 . . 129.208(3) ?
I1 Na2 Na1 3_646 . 1_556 50.792(3) ?
I1 Na2 Na2 3_646 . 3_646 41.826(3) ?
I1 Na2 Na2 3_646 . 3_656 138.174(3) ?
I1 Na2 Na3 3_646 . . 45.511(19) ?
I1 Na2 Na3 3_646 . 2_654 132.763(16) ?
I1 Na2 Na3 3_646 . 3_656 134.489(19) ?
I1 Na2 Na3 3_646 . 4_446 47.237(16) ?
I1 Na2 O1 3_646 . . 91.63(3) ?
I1 Na2 O1 3_646 . 5_656 88.37(3) ?
I1 Na2 O3 3_646 . . 73.11(2) ?
I1 Na2 O3 3_646 . 5_656 106.89(2) ?
I1 Na2 O5 3_646 . . 78.05(3) ?
I1 Na2 O5 3_646 . 5_656 101.95(3) ?
Na1 Na2 Na1 . . 1_556 180 ?
Na1 Na2 Na2 . . 3_646 90 ?
Na1 Na2 Na2 . . 3_656 90 ?
Na1 Na2 Na3 . . . 101.88(2) ?
Na1 Na2 Na3 . . 2_654 51.17(2) ?
Na1 Na2 Na3 . . 3_656 78.12(2) ?
Na1 Na2 Na3 . . 4_446 128.83(2) ?
Na1 Na2 O1 . . . 38.11(3) ?
Na1 Na2 O1 . . 5_656 141.89(3) ?
Na1 Na2 O3 . . . 77.13(2) ?
Na1 Na2 O3 . . 5_656 102.87(2) ?
Na1 Na2 O5 . . . 90.84(3) ?
Na1 Na2 O5 . . 5_656 89.16(3) ?
Na1 Na2 Na2 1_556 . 3_646 90 ?
Na1 Na2 Na2 1_556 . 3_656 90 ?
Na1 Na2 Na3 1_556 . . 78.12(2) ?
Na1 Na2 Na3 1_556 . 2_654 128.83(2) ?
Na1 Na2 Na3 1_556 . 3_656 101.88(2) ?
Na1 Na2 Na3 1_556 . 4_446 51.17(2) ?
Na1 Na2 O1 1_556 . . 141.89(3) ?
Na1 Na2 O1 1_556 . 5_656 38.11(3) ?
Na1 Na2 O3 1_556 . . 102.87(2) ?
Na1 Na2 O3 1_556 . 5_656 77.13(2) ?
Na1 Na2 O5 1_556 . . 89.16(3) ?
Na1 Na2 O5 1_556 . 5_656 90.84(3) ?
Na2 Na2 Na2 3_646 . 3_656 180 ?
Na2 Na2 Na3 3_646 . . 57.887(10) ?
Na2 Na2 Na3 3_646 . 2_654 122.643(12) ?
Na2 Na2 Na3 3_646 . 3_656 122.113(10) ?
Na2 Na2 Na3 3_646 . 4_446 57.357(12) ?
Na2 Na2 O1 3_646 . . 56.72(3) ?
Na2 Na2 O1 3_646 . 5_656 123.28(3) ?
Na2 Na2 O3 3_646 . . 71.57(2) ?
Na2 Na2 O3 3_646 . 5_656 108.43(2) ?
Na2 Na2 O5 3_646 . . 59.31(3) ?
Na2 Na2 O5 3_646 . 5_656 120.69(3) ?
Na2 Na2 Na3 3_656 . . 122.113(10) ?
Na2 Na2 Na3 3_656 . 2_654 57.357(12) ?
Na2 Na2 Na3 3_656 . 3_656 57.887(10) ?
Na2 Na2 Na3 3_656 . 4_446 122.643(12) ?
Na2 Na2 O1 3_656 . . 123.28(3) ?
Na2 Na2 O1 3_656 . 5_656 56.72(3) ?
Na2 Na2 O3 3_656 . . 108.43(2) ?
Na2 Na2 O3 3_656 . 5_656 71.57(2) ?
Na2 Na2 O5 3_656 . . 120.69(3) ?
Na2 Na2 O5 3_656 . 5_656 59.31(3) ?
Na3 Na2 Na3 . . 2_654 87.37(2) ?
Na3 Na2 Na3 . . 3_656 180 ?
Na3 Na2 Na3 . . 4_446 92.63(2) ?
Na3 Na2 O1 . . . 68.79(4) ?
Na3 Na2 O1 . . 5_656 111.21(4) ?
Na3 Na2 O3 . . . 28.37(3) ?
Na3 Na2 O3 . . 5_656 151.63(3) ?
Na3 Na2 O5 . . . 115.60(3) ?
Na3 Na2 O5 . . 5_656 64.40(3) ?
Na3 Na2 Na3 2_654 . 3_656 92.63(2) ?
Na3 Na2 Na3 2_654 . 4_446 180 ?
Na3 Na2 O1 2_654 . . 69.14(3) ?
Na3 Na2 O1 2_654 . 5_656 110.86(3) ?
Na3 Na2 O3 2_654 . . 60.83(3) ?
Na3 Na2 O3 2_654 . 5_656 119.17(3) ?
Na3 Na2 O5 2_654 . . 140.15(4) ?
Na3 Na2 O5 2_654 . 5_656 39.85(4) ?
Na3 Na2 Na3 3_656 . 4_446 87.37(2) ?
Na3 Na2 O1 3_656 . . 111.21(4) ?
Na3 Na2 O1 3_656 . 5_656 68.79(4) ?
Na3 Na2 O3 3_656 . . 151.63(3) ?
Na3 Na2 O3 3_656 . 5_656 28.37(3) ?
Na3 Na2 O5 3_656 . . 64.40(3) ?
Na3 Na2 O5 3_656 . 5_656 115.60(3) ?
Na3 Na2 O1 4_446 . . 110.86(3) ?
Na3 Na2 O1 4_446 . 5_656 69.14(3) ?
Na3 Na2 O3 4_446 . . 119.17(3) ?
Na3 Na2 O3 4_446 . 5_656 60.83(3) ?
Na3 Na2 O5 4_446 . . 39.85(4) ?
Na3 Na2 O5 4_446 . 5_656 140.15(4) ?
O1 Na2 O1 . . 5_656 180 ?
O1 Na2 O3 . . . 52.46(4) ?
O1 Na2 O3 . . 5_656 127.54(4) ?
O1 Na2 O5 . . . 88.53(4) ?
O1 Na2 O5 . . 5_656 91.47(4) ?
O1 Na2 O3 5_656 . . 127.54(4) ?
O1 Na2 O3 5_656 . 5_656 52.46(4) ?
O1 Na2 O5 5_656 . . 91.47(4) ?
O1 Na2 O5 5_656 . 5_656 88.53(4) ?
O3 Na2 O3 . . 5_656 180 ?
O3 Na2 O5 . . . 129.41(4) ?
O3 Na2 O5 . . 5_656 50.59(4) ?
O3 Na2 O5 5_656 . . 50.59(4) ?
O3 Na2 O5 5_656 . 5_656 129.41(4) ?
O5 Na2 O5 . . 5_656 180 ?
I1 Na3 I1 2_655 . 3_646 146.59(7) ?
I1 Na3 Na1 2_655 . 2_655 51.799(18) ?
I1 Na3 Na1 2_655 . 4_545 51.799(18) ?
I1 Na3 Na2 2_655 . . 147.880(10) ?
I1 Na3 Na2 2_655 . 2_655 46.262(18) ?
I1 Na3 Na2 2_655 . 3_646 147.880(10) ?
I1 Na3 Na2 2_655 . 4_546 46.262(18) ?
I1 Na3 O3 2_655 . . 125.17(5) ?
I1 Na3 O3 2_655 . 7_545 125.17(5) ?
I1 Na3 O6 2_655 . 2_655 85.96(4) ?
I1 Na3 O6 2_655 . 8_645 85.96(4) ?
I1 Na3 Na1 3_646 . 2_655 138.023(15) ?
I1 Na3 Na1 3_646 . 4_545 138.023(15) ?
I1 Na3 Na2 3_646 . . 45.501(15) ?
I1 Na3 Na2 3_646 . 2_655 108.21(4) ?
I1 Na3 Na2 3_646 . 3_646 45.501(15) ?
I1 Na3 Na2 3_646 . 4_546 108.21(4) ?
I1 Na3 O3 3_646 . . 79.24(5) ?
I1 Na3 O3 3_646 . 7_545 79.24(5) ?
I1 Na3 O6 3_646 . 2_655 94.16(4) ?
I1 Na3 O6 3_646 . 8_645 94.16(4) ?
Na1 Na3 Na1 2_655 . 4_545 83.95(3) ?
Na1 Na3 Na2 2_655 . . 99.420(17) ?
Na1 Na3 Na2 2_655 . 2_655 53.844(16) ?
Na1 Na3 Na2 2_655 . 3_646 151.01(5) ?
Na1 Na3 Na2 2_655 . 4_546 97.56(3) ?
Na1 Na3 O3 2_655 . . 73.86(4) ?
Na1 Na3 O3 2_655 . 7_545 123.34(7) ?
Na1 Na3 O6 2_655 . 2_655 43.88(3) ?
Na1 Na3 O6 2_655 . 8_645 127.81(5) ?
Na1 Na3 Na2 4_545 . . 151.01(5) ?
Na1 Na3 Na2 4_545 . 2_655 97.56(3) ?
Na1 Na3 Na2 4_545 . 3_646 99.420(17) ?
Na1 Na3 Na2 4_545 . 4_546 53.844(16) ?
Na1 Na3 O3 4_545 . . 123.34(7) ?
Na1 Na3 O3 4_545 . 7_545 73.86(4) ?
Na1 Na3 O6 4_545 . 2_655 127.81(5) ?
Na1 Na3 O6 4_545 . 8_645 43.88(3) ?
Na2 Na3 Na2 . . 2_655 107.704(16) ?
Na2 Na3 Na2 . . 3_646 64.225(19) ?
Na2 Na3 Na2 . . 4_546 151.35(4) ?
Na2 Na3 O3 . . . 34.65(4) ?
Na2 Na3 O3 . . 7_545 80.51(5) ?
Na2 Na3 O6 . . 2_655 61.92(3) ?
Na2 Na3 O6 . . 8_645 126.12(5) ?
Na2 Na3 Na2 2_655 . 3_646 151.35(4) ?
Na2 Na3 Na2 2_655 . 4_546 65.29(2) ?
Na2 Na3 O3 2_655 . . 108.75(3) ?
Na2 Na3 O3 2_655 . 7_545 171.41(5) ?
Na2 Na3 O6 2_655 . 2_655 54.93(4) ?
Na2 Na3 O6 2_655 . 8_645 120.08(6) ?
Na2 Na3 Na2 3_646 . 4_546 107.704(16) ?
Na2 Na3 O3 3_646 . . 80.51(5) ?
Na2 Na3 O3 3_646 . 7_545 34.65(4) ?
Na2 Na3 O6 3_646 . 2_655 126.12(5) ?
Na2 Na3 O6 3_646 . 8_645 61.92(3) ?
Na2 Na3 O3 4_546 . . 171.41(5) ?
Na2 Na3 O3 4_546 . 7_545 108.75(3) ?
Na2 Na3 O6 4_546 . 2_655 120.08(6) ?
Na2 Na3 O6 4_546 . 8_645 54.93(4) ?
O3 Na3 O3 . . 7_545 76.44(7) ?
O3 Na3 O6 . . 2_655 53.86(4) ?
O3 Na3 O6 . . 8_645 130.10(8) ?
O3 Na3 O6 7_545 . 2_655 130.10(8) ?
O3 Na3 O6 7_545 . 8_645 53.86(4) ?
O6 Na3 O6 2_655 . 8_645 171.42(7) ?
Na1 B1 Na2 2_555 . . 172.68(7) ?
Na1 B1 Na3 2_555 . 3_656 70.31(5) ?
Na1 B1 O3 2_555 . 5_656 96.43(10) ?
Na1 B1 O5 2_555 . . 129.42(12) ?
Na1 B1 O6 2_555 . 6_455 40.89(8) ?
Na2 B1 Na3 . . 3_656 103.65(6) ?
Na2 B1 O3 . . 5_656 76.54(10) ?
Na2 B1 O5 . . . 57.43(9) ?
Na2 B1 O6 . . 6_455 140.41(12) ?
Na3 B1 O3 3_656 . 5_656 56.98(9) ?
Na3 B1 O5 3_656 . . 157.10(13) ?
Na3 B1 O6 3_656 . 6_455 61.75(9) ?
O3 B1 O5 5_656 . . 122.26(16) ?
O3 B1 O6 5_656 . 6_455 114.64(15) ?
O5 B1 O6 . . 6_455 122.97(16) ?
Na1 B2 Na2 . . . 76.80(4) ?
Na1 B2 O1 . . . 52.14(7) ?
Na1 B2 O3 . . . 141.51(11) ?
Na1 B2 O4 . . . 111.59(11) ?
Na1 B2 O6 . . . 56.16(8) ?
Na2 B2 O1 . . . 46.10(7) ?
Na2 B2 O3 . . . 71.24(9) ?
Na2 B2 O4 . . . 142.77(11) ?
Na2 B2 O6 . . . 105.26(10) ?
O1 B2 O3 . . . 112.37(14) ?
O1 B2 O4 . . . 109.08(14) ?
O1 B2 O6 . . . 106.55(13) ?
O3 B2 O4 . . . 106.82(14) ?
O3 B2 O6 . . . 112.75(14) ?
O4 B2 O6 . . . 109.21(13) ?
Na1 B3 Na1 . . 3_645 102.08(7) ?
Na1 B3 Na2 . . . 75.502(5) ?
Na1 B3 Na2 . . 3_646 177.50(8) ?
Na1 B3 O1 . . . 47.08(8) ?
Na1 B3 O1 . . 7_545 132.11(15) ?
Na1 B3 O2 . . . 89.03(10) ?
Na1 B3 Na2 3_645 . . 177.50(8) ?
Na1 B3 Na2 3_645 . 3_646 75.502(5) ?
Na1 B3 O1 3_645 . . 132.11(15) ?
Na1 B3 O1 3_645 . 7_545 47.08(8) ?
Na1 B3 O2 3_645 . . 89.03(10) ?
Na2 B3 Na2 . . 3_646 106.90(8) ?
Na2 B3 O1 . . . 45.67(8) ?
Na2 B3 O1 . . 7_545 134.23(16) ?
Na2 B3 O2 . . . 91.56(10) ?
Na2 B3 O1 3_646 . . 134.23(16) ?
Na2 B3 O1 3_646 . 7_545 45.67(8) ?
Na2 B3 O2 3_646 . . 91.56(10) ?
O1 B3 O1 . . 7_545 120.7(2) ?
O1 B3 O2 . . . 119.62(11) ?
O1 B3 O2 7_545 . . 119.62(11) ?
Na2 B4 Na2 . . 3_646 90.36(6) ?
Na2 B4 O2 . . . 74.45(9) ?
Na2 B4 O4 . . 4_445 134.73(3) ?
Na2 B4 O5 . . . 38.68(8) ?
Na2 B4 O5 . . 7_545 111.91(14) ?
Na2 B4 O2 3_646 . . 74.45(9) ?
Na2 B4 O4 3_646 . 4_445 134.73(3) ?
Na2 B4 O5 3_646 . . 111.91(14) ?
Na2 B4 O5 3_646 . 7_545 38.68(8) ?
O2 B4 O4 . . 4_445 109.2(2) ?
O2 B4 O5 . . . 110.93(13) ?
O2 B4 O5 . . 7_545 110.93(13) ?
O4 B4 O5 4_445 . . 108.44(13) ?
O4 B4 O5 4_445 . 7_545 108.44(13) ?
O5 B4 O5 . . 7_545 108.84(19) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_Ag3B6O10I_298K
_audit_block_doi                 10.5517/ccdc.csd.cc2b9v7r
_database_code_depnum_ccdc_archive 'CCDC 2154414'
loop_
_audit_author_name
_audit_author_address
'Sergey Volkov'
;KSC RAS
Russia
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'Ag3 B6 I1 O10'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ag3 B6 I1 O10'
_chemical_formula_weight         675.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P -2xabc;-2yb;-2zac'
_symmetry_Int_Tables_number      62

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2

_cell_length_a                   12.7566(15)
_cell_length_b                   9.7050(12)
_cell_length_c                   8.4295(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1043.6(2)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      35.73
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.2985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1216

_exptl_absorpt_coefficient_mu    8.576
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.084
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS, (Bruker,2016)'
_exptl_absorpt_correction_T_min  0.4004
_exptl_absorpt_correction_T_max  0.7533
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II CCD detector'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'omega and phi scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            17792
_diffrn_reflns_theta_min         2.9
_diffrn_reflns_theta_max         35.73
_diffrn_reflns_theta_full        35.6
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.024
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             2460
_reflns_number_gt                1842
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_gt          0.0358
_refine_ls_R_factor_all          0.0471
_refine_ls_wR_factor_ref         0.0378
_refine_ls_goodness_of_fit_ref   1.66
_refine_ls_goodness_of_fit_gt    1.83
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2460
_refine_ls_number_parameters     131
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0105
_refine_ls_shift/su_mean         0.0012
_refine_diff_density_max         1.72
_refine_diff_density_min         -1.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag -0.8971 1.1015 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'APEX3 (Bruker, 2016)'
_computing_structure_solution    'Superflip (Palatinus L. & Chapuis G.,2007)'
_computing_structure_refinement  
'Jana2006 (Petricek, V., Dusek, M. & Palatinus L., 2014)'
_computing_molecular_graphics    'Vesta (Momma, Izumi, 2008)'
_computing_publication_material  
'Jana2006 (Petricek, V., Dusek, M. & Palatinus L., 2014)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.41402(3) 0.25 0.35880(5) Uani 0.02853(10) 4 1 d . . .
Ag1 Ag 0.11340(4) 0.25 0.01804(10) Uani 0.03117(12) 4 1 d . . .
Ag2 Ag 0.03929(7) 0.39716(12) 0.32058(7) Uani 0.0778(4) 8 1 d . . .
O1 O 0.57971(15) -0.1290(2) 0.1725(2) Uani 0.0157(5) 8 1 d . . .
O2 O 0.4222(2) -0.25 0.2229(3) Uani 0.0152(7) 4 1 d . . .
O3 O 0.82528(15) -0.12734(19) 0.4749(2) Uani 0.0137(5) 8 1 d . . .
O4 O 0.73426(18) -0.25 0.2637(3) Uani 0.0072(6) 4 1 d . . .
O5 O 0.24570(15) -0.09411(19) 0.4563(2) Uani 0.0135(5) 8 1 d . . .
O6 O 0.71023(16) -0.00559(20) 0.3036(2) Uani 0.0148(5) 8 1 d . . .
B1 B 0.2356(2) 0.0140(3) 0.5577(3) Uani 0.0109(7) 8 1 d . . .
B2 B 0.6938(2) -0.1169(3) 0.1944(3) Uani 0.0090(6) 8 1 d . . .
B3 B 0.5261(3) -0.25 0.1870(5) Uani 0.0111(10) 4 1 d . . .
B4 B 0.3289(3) -0.25 0.1251(5) Uani 0.0091(9) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333

I1 I 0 0 0 0.00081(6) 0 0 0 0.00082(10) 0 0
Ag1 Ag 0 0 0.00027(5) -0.00143(7) 0 0.00095(8) 0 -0.00095(12) 0 0.0024(2)
Ag2 Ag 0 0 0 0.0014(2) 0.00378(11) -0.0221(3) -0.0027(6) -0.0068(2) 0.0207(3) 0

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
Ag2 Ag 0 0 0 0.00048(5) -0.00041(6) 0.00303(13) -0.00100(11) 0.00078(8)
-0.00301(12) 0.0009(3) 0.0021(2) -0.00122(16) 0.00331(18) -0.0027(3) 0.0161(9)

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
Ag2 Ag 0.00113(5) -0.00066(5) 0 0.00059(5) 0 0 -0.00048(6) 0 0 0 0.00052(9) 0 0
0 0 -0.0008(2) 0 0 0 0 0

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Ag1 . 4_555 2.7472(9) ?
I1 Ag2 . 4_555 2.6230(10) ?
I1 Ag2 . 6_555 2.6230(10) ?
Ag1 Ag2 . . 3.0721(12) ?
Ag1 Ag2 . 7_555 3.0721(12) ?
Ag1 O2 . 2_554 2.529(3) ?
Ag1 O5 . 2_554 2.406(2) ?
Ag1 O5 . 8_554 2.406(2) ?
Ag2 Ag2 . 7_555 2.8564(18) ?
Ag2 O1 . 4_455 2.309(2) ?
Ag2 O3 . 3_656 2.452(2) ?
Ag2 O6 . 4_455 2.638(2) ?
B1 O3 . 5_656 1.375(3) ?
B1 O5 . . 1.359(3) ?
B1 O6 . 5_656 1.360(3) ?
B2 Ag2 . 4_555 2.907(3) ?
B2 O1 . . 1.472(3) ?
B2 O4 . . 1.509(3) ?
B2 O5 . 6_555 1.450(3) ?
B2 O6 . . 1.435(3) ?
B3 O1 . . 1.365(3) ?
B3 O1 . 7_545 1.365(3) ?
B3 O2 . . 1.359(5) ?
B4 O2 . . 1.447(5) ?
B4 O3 . 4_445 1.459(3) ?
B4 O3 . 6_455 1.459(3) ?
B4 O4 . 4_445 1.529(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ag1 I1 Ag2 4_555 . 4_555 69.74(2) ?
Ag1 I1 Ag2 4_555 . 6_555 69.74(2) ?
Ag2 I1 Ag2 4_555 . 6_555 65.98(3) ?
I1 Ag1 Ag2 4_455 . . 53.23(2) ?
I1 Ag1 Ag2 4_455 . 7_555 53.23(2) ?
I1 Ag1 O2 4_455 . 2_554 101.86(6) ?
I1 Ag1 O5 4_455 . 2_554 140.65(5) ?
I1 Ag1 O5 4_455 . 8_554 140.65(5) ?
Ag2 Ag1 Ag2 . . 7_555 55.41(3) ?
Ag2 Ag1 O2 . . 2_554 139.59(5) ?
Ag2 Ag1 O5 . . 2_554 134.55(6) ?
Ag2 Ag1 O5 . . 8_554 96.72(5) ?
Ag2 Ag1 O2 7_555 . 2_554 139.59(5) ?
Ag2 Ag1 O5 7_555 . 2_554 96.72(5) ?
Ag2 Ag1 O5 7_555 . 8_554 134.55(6) ?
O2 Ag1 O5 2_554 . 2_554 85.50(7) ?
O2 Ag1 O5 2_554 . 8_554 85.50(7) ?
O5 Ag1 O5 2_554 . 8_554 77.91(7) ?
I1 Ag2 Ag1 4_455 . . 57.03(2) ?
I1 Ag2 Ag2 4_455 . 7_555 57.01(3) ?
I1 Ag2 O1 4_455 . 4_455 132.94(6) ?
I1 Ag2 O3 4_455 . 3_656 141.42(7) ?
I1 Ag2 O6 4_455 . 4_455 119.48(5) ?
Ag1 Ag2 Ag2 . . 7_555 62.30(3) ?
Ag1 Ag2 O1 . . 4_455 113.91(6) ?
Ag1 Ag2 O3 . . 3_656 108.77(6) ?
Ag1 Ag2 O6 . . 4_455 66.52(5) ?
Ag2 Ag2 O1 7_555 . 4_455 167.01(7) ?
Ag2 Ag2 O3 7_555 . 3_656 84.44(6) ?
Ag2 Ag2 O6 7_555 . 4_455 113.51(6) ?
O1 Ag2 O3 4_455 . 3_656 85.38(7) ?
O1 Ag2 O6 4_455 . 4_455 55.72(7) ?
O3 Ag2 O6 3_656 . 4_455 74.66(7) ?
O3 B1 O5 5_656 . . 123.0(2) ?
O3 B1 O6 5_656 . 5_656 120.5(2) ?
O5 B1 O6 . . 5_656 116.5(2) ?
Ag2 B2 O1 4_555 . . 51.85(12) ?
Ag2 B2 O4 4_555 . . 151.27(18) ?
Ag2 B2 O5 4_555 . 6_555 99.18(15) ?
Ag2 B2 O6 4_555 . . 64.81(13) ?
O1 B2 O4 . . . 108.6(2) ?
O1 B2 O5 . . 6_555 110.7(2) ?
O1 B2 O6 . . . 106.5(2) ?
O4 B2 O5 . . 6_555 108.3(2) ?
O4 B2 O6 . . . 110.2(2) ?
O5 B2 O6 6_555 . . 112.4(2) ?
O1 B3 O1 . . 7_545 118.8(3) ?
O1 B3 O2 . . . 120.56(16) ?
O1 B3 O2 7_545 . . 120.56(16) ?
O2 B4 O3 . . 4_445 110.80(19) ?
O2 B4 O3 . . 6_455 110.80(19) ?
O2 B4 O4 . . 4_445 107.5(3) ?
O3 B4 O3 4_445 . 6_455 109.3(3) ?
O3 B4 O4 4_445 . 4_445 109.19(19) ?
O3 B4 O4 6_455 . 4_445 109.19(19) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_Ag3B6O10I_673K
_audit_block_doi                 10.5517/ccdc.csd.cc2b9v5p
_database_code_depnum_ccdc_archive 'CCDC 2154412'
loop_
_audit_author_name
_audit_author_address
'Sergey Volkov'
;KSC RAS
Russia
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'Ag3 B6 I1 O10'
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ag3 B6 O10 I'
_chemical_formula_weight         675.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P -2xabc;-2yb;-2zac'
_symmetry_Int_Tables_number      62

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2

_cell_length_a                   12.7726(7)
_cell_length_b                   9.5739(5)
_cell_length_c                   8.4899(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1038.18(10)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    1607
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      24.18
_cell_measurement_temperature    673.0(6)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    4.3209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1216

_exptl_absorpt_coefficient_mu    8.621
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.056
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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_correction_T_min  0.414
_exptl_absorpt_correction_T_max  0.733
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      673
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            4714
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_full        27.06
_diffrn_measured_fraction_theta_max 0.86
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1271
_reflns_number_gt                761
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_gt          0.0631
_refine_ls_R_factor_all          0.1045
_refine_ls_wR_factor_ref         0.0681
_refine_ls_goodness_of_fit_ref   2.37
_refine_ls_goodness_of_fit_gt    3.00
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1271
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0478
_refine_ls_shift/su_mean         0.0104
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag -0.8971 1.1015 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'Superflip (Palatinus L. & Chapuis G.,2007)'
_computing_structure_refinement  
'Jana2006 (Petricek, V., Dusek, M. & Palatinus L., 2014)'
_computing_molecular_graphics    'Vesta (Momma, Izumi, 2008)'
_computing_publication_material  
'Jana2006 (Petricek, V., Dusek, M. & Palatinus L., 2014)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.43690(19) 0.25 0.3427(3) Uani 0.0922(6) 4 1 d . . .
Ag1 Ag 0.1104(3) 0.25 0.0086(8) Uani 0.125(3) 4 0.625(5) d . . .
Ag2 Ag 0.4947(4) 0.0674(5) 0.1233(13) Uani 0.0972(19) 8 0.320(9) d . . .
Ag3 Ag 0.6960(10) 0.25 0.2709(13) Uani 0.126(4) 4 0.379(17) d . . .
Ag4 Ag 0.0364(5) 0.0263(8) -0.0511(7) Uani 0.174(4) 8 0.305(4) d . . .
Ag5 Ag 0.5984(11) 0.1745(11) 0.2004(9) Uani 0.290(12) 8 0.307(14) d . . .
Ag6 Ag 0.5 0 0 Uani 0.29(4) 4 0.13(4) d . . .
O1 O 0.5798(3) -0.1261(4) 0.1833(5) Uani 0.0376(15) 8 1 d . . .
O2 O 0.4226(5) -0.25 0.2228(8) Uani 0.038(2) 4 1 d . . .
O3 O 0.8279(4) -0.1277(4) 0.4741(5) Uani 0.0344(14) 8 1 d . . .
O4 O 0.7355(4) -0.25 0.2670(6) Uani 0.0187(16) 4 1 d . . .
O5 O 0.2428(4) -0.0921(4) 0.4507(5) Uani 0.0319(14) 8 1 d . . .
O6 O 0.7121(4) -0.0031(4) 0.3092(5) Uani 0.0355(15) 8 1 d . . .
B1 B 0.2327(6) 0.0135(6) 0.5552(7) Uani 0.023(2) 8 1 d . . .
B2 B 0.6929(5) -0.1132(6) 0.2015(7) Uani 0.0193(18) 8 1 d . . .
B3 B 0.5284(8) -0.25 0.1929(11) Uani 0.024(3) 4 1 d . . .
B4 B 0.3297(7) -0.25 0.1266(10) Uani 0.014(2) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333

I1 I 0.0028(3) 0 -0.0014(3) 0.0052(4) 0 0.0077(5) 0 -0.0078(7) 0 -0.0184(14)
Ag1 Ag 0 0 0.0077(8) -0.031(2) 0 0.024(2) 0 -0.030(2) 0 0.070(6)
Ag2 Ag 0 0 0.0107(12) 0 0.0063(11) 0 0 0 -0.035(4) 0.262(15)
Ag3 Ag 0.031(5) 0 -0.019(4) 0 0 0 0 0 0 0.099(10)
Ag4 Ag 0 0 0 0 0 0 0 0 -0.089(7) 0
Ag5 Ag 0 0 0 0 0 0 0 0 0 0

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333

I1 I 0 0 0 -0.0016(2) 0 0.0012(3) 0 0 0 0 0 0 0.0039(6) 0 0
Ag1 Ag 0 0 0 0 0 0 0 0 0 0 0.060(10) 0 0 0 0
Ag2 Ag 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.003(16)
Ag3 Ag -0.010(4) 0 0.021(4) 0 0 -0.020(4) 0 0 0 0.014(4) 0 0 0 0 -0.039(7)
Ag5 Ag -0.32(4) -0.28(4) -0.15(3) -0.27(4) -0.14(2) -0.089(19) -0.30(4)
-0.14(2) -0.105(19) -0.088(16) -0.35(4) -0.16(3) -0.112(19) -0.079(16) 0

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Ag1 . 4_555 2.550(5) ?
I1 Ag2 . . 2.659(9) ?
I1 Ag2 . 7_555 2.659(9) ?
I1 Ag3 . . 3.365(13) ?
I1 Ag3 . 4_455 3.225(13) ?
I1 Ag4 . 2_555 2.815(7) ?
I1 Ag4 . 4_555 3.055(7) ?
I1 Ag4 . 6_555 3.055(7) ?
I1 Ag4 . 8_555 2.815(7) ?
I1 Ag5 . . 2.497(13) ?
I1 Ag5 . 7_555 2.497(13) ?
I1 Ag6 . . 3.8527(19) ?
I1 Ag6 . 3_655 3.8527(19) ?
Ag1 Ag2 . 4_455 3.873(11) ?
Ag1 Ag2 . 6_455 3.873(11) ?
Ag1 Ag3 . 4_455 2.168(13) ?
Ag1 Ag4 . . 2.396(7) ?
Ag1 Ag4 . 3_555 3.262(7) ?
Ag1 Ag4 . 5_555 3.262(7) ?
Ag1 Ag4 . 7_555 2.396(7) ?
Ag1 Ag5 . 4_455 2.578(10) ?
Ag1 Ag5 . 6_455 2.578(10) ?
Ag1 O2 . 2_554 2.463(10) ?
Ag1 O5 . 2_554 2.459(5) ?
Ag1 O5 . 8_554 2.459(5) ?
Ag1 B1 . 2_554 3.246(7) ?
Ag1 B1 . 8_554 3.246(7) ?
Ag1 B3 . 2_554 3.214(12) ?
Ag2 Ag2 . 5_655 2.463(14) ?
Ag2 Ag2 . 7_555 3.497(7) ?
Ag2 Ag3 . . 3.352(12) ?
Ag2 Ag4 . 2_555 2.933(13) ?
Ag2 Ag4 . 6_555 3.692(13) ?
Ag2 Ag5 . . 1.798(14) ?
Ag2 Ag5 . 5_655 3.785(13) ?
Ag2 Ag5 . 7_555 2.879(13) ?
Ag2 Ag6 . . 1.232(10) ?
Ag2 O1 . . 2.207(7) ?
Ag2 O1 . 5_655 2.828(12) ?
Ag2 O3 . 2_654 2.659(8) ?
Ag2 O3 . 6_455 2.951(7) ?
Ag2 B1 . 2_554 3.061(9) ?
Ag2 B2 . . 3.137(8) ?
Ag2 B3 . . 3.125(6) ?
Ag2 B3 . 3_655 3.217(13) ?
Ag3 Ag4 . 4_555 3.795(12) ?
Ag3 Ag4 . 6_555 3.795(12) ?
Ag3 Ag5 . . 1.560(17) ?
Ag3 Ag5 . 7_555 1.560(17) ?
Ag3 Ag6 . . 4.157(10) ?
Ag3 Ag6 . 3_655 4.157(10) ?
Ag3 O3 . 2_654 2.795(11) ?
Ag3 O3 . 8_654 2.795(11) ?
Ag3 O5 . 3_656 2.913(11) ?
Ag3 O5 . 5_656 2.913(11) ?
Ag3 O6 . . 2.453(4) ?
Ag3 O6 . 7_555 2.453(4) ?
Ag3 B1 . 3_656 3.062(9) ?
Ag3 B1 . 5_656 3.062(9) ?
Ag4 Ag4 . 5_555 1.367(9) ?
Ag4 Ag5 . 2_554 3.333(13) ?
Ag4 Ag5 . 6_455 3.392(11) ?
Ag4 Ag6 . 2_554 3.848(6) ?
Ag4 O1 . 2_554 2.864(8) ?
Ag4 O2 . 2_554 2.924(8) ?
Ag4 O5 . 2_554 2.891(8) ?
Ag4 B1 . 2_554 3.108(9) ?
Ag4 B3 . 2_554 3.162(10) ?
Ag5 Ag5 . 7_555 1.445(15) ?
Ag5 Ag6 . . 2.695(11) ?
Ag5 Ag6 . 3_655 3.766(10) ?
Ag5 O1 . . 2.891(11) ?
Ag5 O3 . 2_654 2.186(10) ?
Ag5 O3 . 8_654 2.857(11) ?
Ag5 O6 . . 2.420(13) ?
Ag5 B1 . 6_555 3.167(13) ?
Ag5 B2 . . 3.008(13) ?
Ag5 B4 . 3_655 3.012(12) ?
Ag6 O1 . . 2.218(4) ?
Ag6 O1 . 5_655 2.218(4) ?
Ag6 O3 . 2_654 2.525(4) ?
Ag6 O3 . 6_455 2.525(4) ?
Ag6 B1 . 2_554 3.012(7) ?
Ag6 B1 . 6_555 3.012(7) ?
Ag6 B2 . . 3.190(6) ?
Ag6 B2 . 5_655 3.190(6) ?
Ag6 B3 . . 2.923(6) ?
Ag6 B3 . 3_655 2.923(6) ?
O1 B2 . . 1.458(8) ?
O1 B3 . . 1.358(6) ?
O2 B3 . . 1.376(12) ?
O2 B4 . . 1.440(11) ?
O3 B1 . 5_656 1.363(7) ?
O3 B4 . 4_545 1.450(6) ?
O4 B2 . . 1.523(7) ?
O4 B2 . 7_545 1.523(7) ?
O4 B4 . 4_545 1.505(10) ?
O5 B1 . . 1.352(7) ?
O5 B2 . 6_455 1.454(8) ?
O6 B1 . 5_656 1.353(8) ?
O6 B2 . . 1.417(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ag1 I1 Ag2 4_555 . . 96.06(19) ?
Ag1 I1 Ag2 4_555 . 7_555 96.06(19) ?
Ag1 I1 Ag3 4_555 . . 40.1(2) ?
Ag1 I1 Ag3 4_555 . 4_455 167.7(3) ?
Ag1 I1 Ag4 4_555 . 2_555 74.70(14) ?
Ag1 I1 Ag4 4_555 . 4_555 49.61(14) ?
Ag1 I1 Ag4 4_555 . 6_555 49.61(14) ?
Ag1 I1 Ag4 4_555 . 8_555 74.70(14) ?
Ag1 I1 Ag5 4_555 . . 61.4(3) ?
Ag1 I1 Ag5 4_555 . 7_555 61.4(3) ?
Ag1 I1 Ag6 4_555 . . 101.07(12) ?
Ag1 I1 Ag6 4_555 . 3_655 101.07(12) ?
Ag2 I1 Ag2 . . 7_555 82.2(3) ?
Ag2 I1 Ag3 . . . 66.43(19) ?
Ag2 I1 Ag3 . . 4_455 93.2(2) ?
Ag2 I1 Ag4 . . 2_555 64.7(2) ?
Ag2 I1 Ag4 . . 4_555 138.70(19) ?
Ag2 I1 Ag4 . . 6_555 80.2(2) ?
Ag2 I1 Ag4 . . 8_555 143.9(2) ?
Ag2 I1 Ag5 . . . 40.7(3) ?
Ag2 I1 Ag5 . . 7_555 67.8(3) ?
Ag2 I1 Ag6 . . . 5.43(18) ?
Ag2 I1 Ag6 . . 3_655 79.71(19) ?
Ag2 I1 Ag3 7_555 . . 66.43(19) ?
Ag2 I1 Ag3 7_555 . 4_455 93.2(2) ?
Ag2 I1 Ag4 7_555 . 2_555 143.9(2) ?
Ag2 I1 Ag4 7_555 . 4_555 80.2(2) ?
Ag2 I1 Ag4 7_555 . 6_555 138.70(19) ?
Ag2 I1 Ag4 7_555 . 8_555 64.7(2) ?
Ag2 I1 Ag5 7_555 . . 67.8(3) ?
Ag2 I1 Ag5 7_555 . 7_555 40.7(3) ?
Ag2 I1 Ag6 7_555 . . 79.71(19) ?
Ag2 I1 Ag6 7_555 . 3_655 5.43(18) ?
Ag3 I1 Ag3 . . 4_455 152.2(3) ?
Ag3 I1 Ag4 . . 2_555 86.49(15) ?
Ag3 I1 Ag4 . . 4_555 72.30(18) ?
Ag3 I1 Ag4 . . 6_555 72.30(18) ?
Ag3 I1 Ag4 . . 8_555 86.49(15) ?
Ag3 I1 Ag5 . . . 25.9(3) ?
Ag3 I1 Ag5 . . 7_555 25.9(3) ?
Ag3 I1 Ag6 . . . 69.97(15) ?
Ag3 I1 Ag6 . . 3_655 69.97(15) ?
Ag3 I1 Ag4 4_455 . 2_555 102.21(15) ?
Ag3 I1 Ag4 4_455 . 4_555 124.75(17) ?
Ag3 I1 Ag4 4_455 . 6_555 124.75(17) ?
Ag3 I1 Ag4 4_455 . 8_555 102.21(15) ?
Ag3 I1 Ag5 4_455 . . 130.0(3) ?
Ag3 I1 Ag5 4_455 . 7_555 130.0(3) ?
Ag3 I1 Ag6 4_455 . . 88.50(17) ?
Ag3 I1 Ag6 4_455 . 3_655 88.50(17) ?
Ag4 I1 Ag4 2_555 . 4_555 115.0(2) ?
Ag4 I1 Ag4 2_555 . 6_555 26.53(18) ?
Ag4 I1 Ag4 2_555 . 8_555 139.9(2) ?
Ag4 I1 Ag5 2_555 . . 77.5(3) ?
Ag4 I1 Ag5 2_555 . 7_555 109.1(3) ?
Ag4 I1 Ag6 2_555 . . 68.46(13) ?
Ag4 I1 Ag6 2_555 . 3_655 143.15(15) ?
Ag4 I1 Ag4 4_555 . 6_555 89.04(19) ?
Ag4 I1 Ag4 4_555 . 8_555 26.53(18) ?
Ag4 I1 Ag5 4_555 . . 98.0(3) ?
Ag4 I1 Ag5 4_555 . 7_555 74.6(2) ?
Ag4 I1 Ag6 4_555 . . 141.81(14) ?
Ag4 I1 Ag6 4_555 . 3_655 85.11(13) ?
Ag4 I1 Ag4 6_555 . 8_555 115.0(2) ?
Ag4 I1 Ag5 6_555 . . 74.6(2) ?
Ag4 I1 Ag5 6_555 . 7_555 98.0(3) ?
Ag4 I1 Ag6 6_555 . . 85.11(13) ?
Ag4 I1 Ag6 6_555 . 3_655 141.81(14) ?
Ag4 I1 Ag5 8_555 . . 109.1(3) ?
Ag4 I1 Ag5 8_555 . 7_555 77.5(3) ?
Ag4 I1 Ag6 8_555 . . 143.15(15) ?
Ag4 I1 Ag6 8_555 . 3_655 68.46(13) ?
Ag5 I1 Ag5 . . 7_555 33.6(3) ?
Ag5 I1 Ag6 . . . 44.1(3) ?
Ag5 I1 Ag6 . . 3_655 69.0(2) ?
Ag5 I1 Ag6 7_555 . . 69.0(2) ?
Ag5 I1 Ag6 7_555 . 3_655 44.1(3) ?
Ag6 I1 Ag6 . . 3_655 76.81(4) ?
I1 Ag1 Ag2 4_455 . 4_455 43.05(13) ?
I1 Ag1 Ag2 4_455 . 6_455 43.05(13) ?
I1 Ag1 Ag3 4_455 . 4_455 90.6(4) ?
I1 Ag1 Ag4 4_455 . . 76.23(18) ?
I1 Ag1 Ag4 4_455 . 3_555 56.36(13) ?
I1 Ag1 Ag4 4_455 . 5_555 56.36(13) ?
I1 Ag1 Ag4 4_455 . 7_555 76.23(18) ?
I1 Ag1 Ag5 4_455 . 4_455 58.3(4) ?
I1 Ag1 Ag5 4_455 . 6_455 58.3(4) ?
I1 Ag1 O2 4_455 . 2_554 109.8(2) ?
I1 Ag1 O5 4_455 . 2_554 139.64(16) ?
I1 Ag1 O5 4_455 . 8_554 139.64(16) ?
I1 Ag1 B1 4_455 . 2_554 118.43(18) ?
I1 Ag1 B1 4_455 . 8_554 118.43(18) ?
I1 Ag1 B3 4_455 . 2_554 86.2(2) ?
Ag2 Ag1 Ag2 4_455 . 6_455 53.66(16) ?
Ag2 Ag1 Ag3 4_455 . 4_455 59.7(3) ?
Ag2 Ag1 Ag4 4_455 . . 115.1(2) ?
Ag2 Ag1 Ag4 4_455 . 3_555 47.59(17) ?
Ag2 Ag1 Ag4 4_455 . 5_555 93.30(19) ?
Ag2 Ag1 Ag4 4_455 . 7_555 67.5(2) ?
Ag2 Ag1 Ag5 4_455 . 4_455 22.8(3) ?
Ag2 Ag1 Ag5 4_455 . 6_455 48.0(3) ?
Ag2 Ag1 O2 4_455 . 2_554 136.9(2) ?
Ag2 Ag1 O5 4_455 . 2_554 136.9(3) ?
Ag2 Ag1 O5 4_455 . 8_554 100.09(17) ?
Ag2 Ag1 B1 4_455 . 2_554 119.2(2) ?
Ag2 Ag1 B1 4_455 . 8_554 77.67(17) ?
Ag2 Ag1 B3 4_455 . 2_554 117.5(2) ?
Ag2 Ag1 Ag3 6_455 . 4_455 59.7(3) ?
Ag2 Ag1 Ag4 6_455 . . 67.5(2) ?
Ag2 Ag1 Ag4 6_455 . 3_555 93.30(19) ?
Ag2 Ag1 Ag4 6_455 . 5_555 47.59(17) ?
Ag2 Ag1 Ag4 6_455 . 7_555 115.1(2) ?
Ag2 Ag1 Ag5 6_455 . 4_455 48.0(3) ?
Ag2 Ag1 Ag5 6_455 . 6_455 22.8(3) ?
Ag2 Ag1 O2 6_455 . 2_554 136.9(2) ?
Ag2 Ag1 O5 6_455 . 2_554 100.09(17) ?
Ag2 Ag1 O5 6_455 . 8_554 136.9(3) ?
Ag2 Ag1 B1 6_455 . 2_554 77.67(17) ?
Ag2 Ag1 B1 6_455 . 8_554 119.2(2) ?
Ag2 Ag1 B3 6_455 . 2_554 117.5(2) ?
Ag3 Ag1 Ag4 4_455 . . 112.4(2) ?
Ag3 Ag1 Ag4 4_455 . 3_555 101.2(3) ?
Ag3 Ag1 Ag4 4_455 . 5_555 101.2(3) ?
Ag3 Ag1 Ag4 4_455 . 7_555 112.4(2) ?
Ag3 Ag1 Ag5 4_455 . 4_455 37.1(4) ?
Ag3 Ag1 Ag5 4_455 . 6_455 37.1(4) ?
Ag3 Ag1 O2 4_455 . 2_554 159.5(4) ?
Ag3 Ag1 O5 4_455 . 2_554 77.8(3) ?
Ag3 Ag1 O5 4_455 . 8_554 77.8(3) ?
Ag3 Ag1 B1 4_455 . 2_554 65.4(2) ?
Ag3 Ag1 B1 4_455 . 8_554 65.4(2) ?
Ag3 Ag1 B3 4_455 . 2_554 176.8(4) ?
Ag4 Ag1 Ag4 . . 3_555 121.4(2) ?
Ag4 Ag1 Ag4 . . 5_555 21.81(19) ?
Ag4 Ag1 Ag4 . . 7_555 126.8(3) ?
Ag4 Ag1 Ag5 . . 4_455 115.5(4) ?
Ag4 Ag1 Ag5 . . 6_455 85.9(3) ?
Ag4 Ag1 O2 . . 2_554 74.0(2) ?
Ag4 Ag1 O5 . . 2_554 73.08(19) ?
Ag4 Ag1 O5 . . 8_554 143.9(3) ?
Ag4 Ag1 B1 . . 2_554 64.81(19) ?
Ag4 Ag1 B1 . . 8_554 164.6(3) ?
Ag4 Ag1 B3 . . 2_554 66.8(2) ?
Ag4 Ag1 Ag4 3_555 . 5_555 108.4(2) ?
Ag4 Ag1 Ag4 3_555 . 7_555 21.81(19) ?
Ag4 Ag1 Ag5 3_555 . 4_455 68.5(3) ?
Ag4 Ag1 Ag5 3_555 . 6_455 95.0(3) ?
Ag4 Ag1 O2 3_555 . 2_554 90.61(18) ?
Ag4 Ag1 O5 3_555 . 2_554 163.5(2) ?
Ag4 Ag1 O5 3_555 . 8_554 87.83(15) ?
Ag4 Ag1 B1 3_555 . 2_554 166.3(3) ?
Ag4 Ag1 B1 3_555 . 8_554 73.21(17) ?
Ag4 Ag1 B3 3_555 . 2_554 77.01(18) ?
Ag4 Ag1 Ag4 5_555 . 7_555 121.4(2) ?
Ag4 Ag1 Ag5 5_555 . 4_455 95.0(3) ?
Ag4 Ag1 Ag5 5_555 . 6_455 68.5(3) ?
Ag4 Ag1 O2 5_555 . 2_554 90.61(18) ?
Ag4 Ag1 O5 5_555 . 2_554 87.83(15) ?
Ag4 Ag1 O5 5_555 . 8_554 163.5(2) ?
Ag4 Ag1 B1 5_555 . 2_554 73.21(17) ?
Ag4 Ag1 B1 5_555 . 8_554 166.3(3) ?
Ag4 Ag1 B3 5_555 . 2_554 77.01(18) ?
Ag4 Ag1 Ag5 7_555 . 4_455 85.9(3) ?
Ag4 Ag1 Ag5 7_555 . 6_455 115.5(4) ?
Ag4 Ag1 O2 7_555 . 2_554 74.0(2) ?
Ag4 Ag1 O5 7_555 . 2_554 143.9(3) ?
Ag4 Ag1 O5 7_555 . 8_554 73.08(19) ?
Ag4 Ag1 B1 7_555 . 2_554 164.6(3) ?
Ag4 Ag1 B1 7_555 . 8_554 64.81(19) ?
Ag4 Ag1 B3 7_555 . 2_554 66.8(2) ?
Ag5 Ag1 Ag5 4_455 . 6_455 32.6(3) ?
Ag5 Ag1 O2 4_455 . 2_554 159.0(3) ?
Ag5 Ag1 O5 4_455 . 2_554 114.2(4) ?
Ag5 Ag1 O5 4_455 . 8_554 93.7(3) ?
Ag5 Ag1 B1 4_455 . 2_554 97.9(3) ?
Ag5 Ag1 B1 4_455 . 8_554 72.7(3) ?
Ag5 Ag1 B3 4_455 . 2_554 140.0(4) ?
Ag5 Ag1 O2 6_455 . 2_554 159.0(3) ?
Ag5 Ag1 O5 6_455 . 2_554 93.7(3) ?
Ag5 Ag1 O5 6_455 . 8_554 114.2(4) ?
Ag5 Ag1 B1 6_455 . 2_554 72.7(3) ?
Ag5 Ag1 B1 6_455 . 8_554 97.9(3) ?
Ag5 Ag1 B3 6_455 . 2_554 140.0(4) ?
O2 Ag1 O5 2_554 . 2_554 86.2(2) ?
O2 Ag1 O5 2_554 . 8_554 86.2(2) ?
O2 Ag1 B1 2_554 . 2_554 103.0(2) ?
O2 Ag1 B1 2_554 . 8_554 103.0(2) ?
O2 Ag1 B3 2_554 . 2_554 23.6(2) ?
O5 Ag1 O5 2_554 . 8_554 75.86(18) ?
O5 Ag1 B1 2_554 . 2_554 22.43(15) ?
O5 Ag1 B1 2_554 . 8_554 91.79(19) ?
O5 Ag1 B3 2_554 . 2_554 104.7(3) ?
O5 Ag1 B1 8_554 . 2_554 91.79(19) ?
O5 Ag1 B1 8_554 . 8_554 22.43(15) ?
O5 Ag1 B3 8_554 . 2_554 104.7(3) ?
B1 Ag1 B1 2_554 . 8_554 102.0(2) ?
B1 Ag1 B3 2_554 . 2_554 116.2(2) ?
B1 Ag1 B3 8_554 . 2_554 116.2(2) ?
I1 Ag2 Ag1 . . 4_555 40.89(15) ?
I1 Ag2 Ag2 . . 5_655 162.8(4) ?
I1 Ag2 Ag2 . . 7_555 48.9(2) ?
I1 Ag2 Ag3 . . . 66.9(3) ?
I1 Ag2 Ag4 . . 2_555 60.2(3) ?
I1 Ag2 Ag4 . . 6_555 54.6(2) ?
I1 Ag2 Ag5 . . . 64.8(5) ?
I1 Ag2 Ag5 . . 5_655 145.5(3) ?
I1 Ag2 Ag5 . . 7_555 53.4(3) ?
I1 Ag2 Ag6 . . . 162.8(5) ?
I1 Ag2 O1 . . . 121.8(5) ?
I1 Ag2 O1 . . 5_655 114.9(2) ?
I1 Ag2 O3 . . 2_654 115.3(2) ?
I1 Ag2 O3 . . 6_455 114.3(2) ?
I1 Ag2 B1 . . 2_554 92.0(2) ?
I1 Ag2 B2 . . . 116.0(4) ?
I1 Ag2 B3 . . . 123.0(4) ?
I1 Ag2 B3 . . 3_655 101.6(2) ?
Ag1 Ag2 Ag2 4_555 . 5_655 154.3(2) ?
Ag1 Ag2 Ag2 4_555 . 7_555 63.2(2) ?
Ag1 Ag2 Ag3 4_555 . . 34.0(2) ?
Ag1 Ag2 Ag4 4_555 . 2_555 55.2(2) ?
Ag1 Ag2 Ag4 4_555 . 6_555 36.82(16) ?
Ag1 Ag2 Ag5 4_555 . . 33.7(4) ?
Ag1 Ag2 Ag5 4_555 . 5_655 169.0(3) ?
Ag1 Ag2 Ag5 4_555 . 7_555 41.7(2) ?
Ag1 Ag2 Ag6 4_555 . . 154.3(3) ?
Ag1 Ag2 O1 4_555 . . 90.3(3) ?
Ag1 Ag2 O1 4_555 . 5_655 141.4(2) ?
Ag1 Ag2 O3 4_555 . 2_654 87.8(2) ?
Ag1 Ag2 O3 4_555 . 6_455 141.9(3) ?
Ag1 Ag2 B1 4_555 . 2_554 128.9(3) ?
Ag1 Ag2 B2 4_555 . . 76.7(2) ?
Ag1 Ag2 B3 4_555 . . 103.5(3) ?
Ag1 Ag2 B3 4_555 . 3_655 117.57(19) ?
Ag2 Ag2 Ag2 5_655 . 7_555 121.6(4) ?
Ag2 Ag2 Ag3 5_655 . . 123.3(3) ?
Ag2 Ag2 Ag4 5_655 . 2_555 130.4(3) ?
Ag2 Ag2 Ag4 5_655 . 6_555 140.6(3) ?
Ag2 Ag2 Ag5 5_655 . . 124.6(5) ?
Ag2 Ag2 Ag5 5_655 . 5_655 23.0(2) ?
Ag2 Ag2 Ag5 5_655 . 7_555 128.1(4) ?
Ag2 Ag2 Ag6 5_655 . . 0 ?
Ag2 Ag2 O1 5_655 . . 74.3(3) ?
Ag2 Ag2 O1 5_655 . 5_655 48.7(3) ?
Ag2 Ag2 O3 5_655 . 2_654 70.2(3) ?
Ag2 Ag2 O3 5_655 . 6_455 58.0(2) ?
Ag2 Ag2 B1 5_655 . 2_554 76.1(3) ?
Ag2 Ag2 B2 5_655 . . 81.2(3) ?
Ag2 Ag2 B3 5_655 . . 69.1(3) ?
Ag2 Ag2 B3 5_655 . 3_655 65.2(3) ?
Ag2 Ag2 Ag3 7_555 . . 58.56(18) ?
Ag2 Ag2 Ag4 7_555 . 2_555 107.8(4) ?
Ag2 Ag2 Ag4 7_555 . 6_555 96.1(3) ?
Ag2 Ag2 Ag5 7_555 . . 55.2(4) ?
Ag2 Ag2 Ag5 7_555 . 5_655 127.7(4) ?
Ag2 Ag2 Ag5 7_555 . 7_555 30.9(3) ?
Ag2 Ag2 Ag6 7_555 . . 121.6(5) ?
Ag2 Ag2 O1 7_555 . . 147.1(3) ?
Ag2 Ag2 O1 7_555 . 5_655 78.5(3) ?
Ag2 Ag2 O3 7_555 . 2_654 77.5(2) ?
Ag2 Ag2 O3 7_555 . 6_455 129.3(2) ?
Ag2 Ag2 B1 7_555 . 2_554 104.7(2) ?
Ag2 Ag2 B2 7_555 . . 123.5(2) ?
Ag2 Ag2 B3 7_555 . . 166.5(4) ?
Ag2 Ag2 B3 7_555 . 3_655 57.1(2) ?
Ag3 Ag2 Ag4 . . 2_555 84.9(3) ?
Ag3 Ag2 Ag4 . . 6_555 65.0(3) ?
Ag3 Ag2 Ag5 . . . 3.3(4) ?
Ag3 Ag2 Ag5 . . 5_655 146.2(4) ?
Ag3 Ag2 Ag5 . . 7_555 27.7(3) ?
Ag3 Ag2 Ag6 . . . 123.3(4) ?
Ag3 Ag2 O1 . . . 88.5(3) ?
Ag3 Ag2 O1 . . 5_655 119.9(3) ?
Ag3 Ag2 O3 . . 2_654 53.9(2) ?
Ag3 Ag2 O3 . . 6_455 171.3(3) ?
Ag3 Ag2 B1 . . 2_554 158.5(3) ?
Ag3 Ag2 B2 . . . 65.8(2) ?
Ag3 Ag2 B3 . . . 109.3(3) ?
Ag3 Ag2 B3 . . 3_655 95.7(3) ?
Ag4 Ag2 Ag4 2_555 . 6_555 19.90(18) ?
Ag4 Ag2 Ag5 2_555 . . 86.1(5) ?
Ag4 Ag2 Ag5 2_555 . 5_655 117.0(3) ?
Ag4 Ag2 Ag5 2_555 . 7_555 96.3(4) ?
Ag4 Ag2 Ag6 2_555 . . 130.4(4) ?
Ag4 Ag2 O1 2_555 . . 66.0(3) ?
Ag4 Ag2 O1 2_555 . 5_655 152.0(3) ?
Ag4 Ag2 O3 2_555 . 2_654 129.1(3) ?
Ag4 Ag2 O3 2_555 . 6_455 88.5(2) ?
Ag4 Ag2 B1 2_555 . 2_554 88.4(3) ?
Ag4 Ag2 B2 2_555 . . 75.0(3) ?
Ag4 Ag2 B3 2_555 . . 62.8(3) ?
Ag4 Ag2 B3 2_555 . 3_655 160.1(3) ?
Ag4 Ag2 Ag5 6_555 . . 66.2(4) ?
Ag4 Ag2 Ag5 6_555 . 5_655 134.0(3) ?
Ag4 Ag2 Ag5 6_555 . 7_555 78.6(3) ?
Ag4 Ag2 Ag6 6_555 . . 140.6(4) ?
Ag4 Ag2 O1 6_555 . . 67.2(3) ?
Ag4 Ag2 O1 6_555 . 5_655 167.2(3) ?
Ag4 Ag2 O3 6_555 . 2_654 111.7(3) ?
Ag4 Ag2 O3 6_555 . 6_455 108.2(3) ?
Ag4 Ag2 B1 6_555 . 2_554 107.2(3) ?
Ag4 Ag2 B2 6_555 . . 67.5(2) ?
Ag4 Ag2 B3 6_555 . . 72.0(3) ?
Ag4 Ag2 B3 6_555 . 3_655 153.1(2) ?
Ag5 Ag2 Ag5 . . 5_655 147.6(6) ?
Ag5 Ag2 Ag5 . . 7_555 24.4(5) ?
Ag5 Ag2 Ag6 . . . 124.6(6) ?
Ag5 Ag2 O1 . . . 91.8(5) ?
Ag5 Ag2 O1 . . 5_655 118.0(5) ?
Ag5 Ag2 O3 . . 2_654 54.7(4) ?
Ag5 Ag2 O3 . . 6_455 174.0(6) ?
Ag5 Ag2 B1 . . 2_554 155.8(5) ?
Ag5 Ag2 B2 . . . 69.1(4) ?
Ag5 Ag2 B3 . . . 112.6(5) ?
Ag5 Ag2 B3 . . 3_655 93.5(4) ?
Ag5 Ag2 Ag5 5_655 . 7_555 146.6(4) ?
Ag5 Ag2 Ag6 5_655 . . 23.0(3) ?
Ag5 Ag2 O1 5_655 . . 79.0(3) ?
Ag5 Ag2 O1 5_655 . 5_655 49.3(2) ?
Ag5 Ag2 O3 5_655 . 2_654 93.1(4) ?
Ag5 Ag2 O3 5_655 . 6_455 35.2(2) ?
Ag5 Ag2 B1 5_655 . 2_554 53.9(3) ?
Ag5 Ag2 B2 5_655 . . 94.0(3) ?
Ag5 Ag2 B3 5_655 . . 65.5(3) ?
Ag5 Ag2 B3 5_655 . 3_655 72.4(3) ?
Ag5 Ag2 Ag6 7_555 . . 128.1(5) ?
Ag5 Ag2 O1 7_555 . . 116.2(4) ?
Ag5 Ag2 O1 7_555 . 5_655 101.1(3) ?
Ag5 Ag2 O3 7_555 . 2_654 62.0(3) ?
Ag5 Ag2 O3 7_555 . 6_455 159.9(4) ?
Ag5 Ag2 B1 7_555 . 2_554 134.2(3) ?
Ag5 Ag2 B2 7_555 . . 93.1(3) ?
Ag5 Ag2 B3 7_555 . . 136.7(4) ?
Ag5 Ag2 B3 7_555 . 3_655 76.4(3) ?
Ag6 Ag2 O1 . . . 74.3(3) ?
Ag6 Ag2 O1 . . 5_655 48.7(4) ?
Ag6 Ag2 O3 . . 2_654 70.2(4) ?
Ag6 Ag2 O3 . . 6_455 58.0(2) ?
Ag6 Ag2 B1 . . 2_554 76.1(3) ?
Ag6 Ag2 B2 . . . 81.2(3) ?
Ag6 Ag2 B3 . . . 69.1(3) ?
Ag6 Ag2 B3 . . 3_655 65.2(4) ?
O1 Ag2 O1 . . 5_655 123.0(4) ?
O1 Ag2 O3 . . 2_654 82.7(2) ?
O1 Ag2 O3 . . 6_455 83.6(2) ?
O1 Ag2 B1 . . 2_554 107.4(2) ?
O1 Ag2 B2 . . . 24.64(17) ?
O1 Ag2 B3 . . . 22.0(2) ?
O1 Ag2 B3 . . 3_655 133.9(4) ?
O1 Ag2 O3 5_655 . 2_654 78.7(3) ?
O1 Ag2 O3 5_655 . 6_455 68.0(2) ?
O1 Ag2 B1 5_655 . 2_554 63.7(2) ?
O1 Ag2 B2 5_655 . . 125.2(3) ?
O1 Ag2 B3 5_655 . . 114.4(3) ?
O1 Ag2 B3 5_655 . 3_655 24.91(17) ?
O3 Ag2 O3 2_654 . 6_455 128.2(4) ?
O3 Ag2 B1 2_654 . 2_554 140.7(4) ?
O3 Ag2 B2 2_654 . . 62.15(18) ?
O3 Ag2 B3 2_654 . . 100.6(3) ?
O3 Ag2 B3 2_654 . 3_655 64.1(3) ?
O3 Ag2 B1 6_455 . 2_554 26.13(14) ?
O3 Ag2 B2 6_455 . . 107.0(2) ?
O3 Ag2 B3 6_455 . . 62.4(2) ?
O3 Ag2 B3 6_455 . 3_655 92.5(3) ?
B1 Ag2 B2 2_554 . . 131.8(2) ?
B1 Ag2 B3 2_554 . . 85.4(3) ?
B1 Ag2 B3 2_554 . 3_655 83.8(3) ?
B2 Ag2 B3 . . . 46.6(2) ?
B2 Ag2 B3 . . 3_655 123.4(3) ?
B3 Ag2 B3 . . 3_655 134.3(4) ?
I1 Ag3 I1 . . 4_555 173.0(4) ?
I1 Ag3 Ag1 . . 4_555 49.3(3) ?
I1 Ag3 Ag2 . . . 46.6(2) ?
I1 Ag3 Ag2 . . 7_555 46.6(2) ?
I1 Ag3 Ag4 . . 4_555 50.07(18) ?
I1 Ag3 Ag4 . . 6_555 50.07(18) ?
I1 Ag3 Ag5 . . . 44.3(5) ?
I1 Ag3 Ag5 . . 7_555 44.3(5) ?
I1 Ag3 Ag6 . . . 60.53(18) ?
I1 Ag3 Ag6 . . 3_655 60.53(18) ?
I1 Ag3 O3 . . 2_654 93.2(3) ?
I1 Ag3 O3 . . 8_654 93.2(3) ?
I1 Ag3 O5 . . 3_656 96.7(3) ?
I1 Ag3 O5 . . 5_656 96.7(3) ?
I1 Ag3 O6 . . . 93.4(3) ?
I1 Ag3 O6 . . 7_555 93.4(3) ?
I1 Ag3 B1 . . 3_656 101.8(3) ?
I1 Ag3 B1 . . 5_656 101.8(3) ?
I1 Ag3 Ag1 4_555 . 4_555 137.7(5) ?
I1 Ag3 Ag2 4_555 . . 128.3(3) ?
I1 Ag3 Ag2 4_555 . 7_555 128.3(3) ?
I1 Ag3 Ag4 4_555 . 4_555 134.4(3) ?
I1 Ag3 Ag4 4_555 . 6_555 134.4(3) ?
I1 Ag3 Ag5 4_555 . . 130.4(6) ?
I1 Ag3 Ag5 4_555 . 7_555 130.4(6) ?
I1 Ag3 Ag6 4_555 . . 114.2(3) ?
I1 Ag3 Ag6 4_555 . 3_655 114.2(3) ?
I1 Ag3 O3 4_555 . 2_654 80.5(3) ?
I1 Ag3 O3 4_555 . 8_654 80.5(3) ?
I1 Ag3 O5 4_555 . 3_656 89.2(3) ?
I1 Ag3 O5 4_555 . 5_656 89.2(3) ?
I1 Ag3 O6 4_555 . . 87.7(3) ?
I1 Ag3 O6 4_555 . 7_555 87.7(3) ?
I1 Ag3 B1 4_555 . 3_656 82.0(3) ?
I1 Ag3 B1 4_555 . 5_656 82.0(3) ?
Ag1 Ag3 Ag2 4_555 . . 86.3(4) ?
Ag1 Ag3 Ag2 4_555 . 7_555 86.3(4) ?
Ag1 Ag3 Ag4 4_555 . 4_555 35.69(16) ?
Ag1 Ag3 Ag4 4_555 . 6_555 35.69(16) ?
Ag1 Ag3 Ag5 4_555 . . 85.9(6) ?
Ag1 Ag3 Ag5 4_555 . 7_555 85.9(6) ?
Ag1 Ag3 Ag6 4_555 . . 100.0(4) ?
Ag1 Ag3 Ag6 4_555 . 3_655 100.0(4) ?
Ag1 Ag3 O3 4_555 . 2_654 136.3(5) ?
Ag1 Ag3 O3 4_555 . 8_654 136.3(5) ?
Ag1 Ag3 O5 4_555 . 3_656 55.6(3) ?
Ag1 Ag3 O5 4_555 . 5_656 55.6(3) ?
Ag1 Ag3 O6 4_555 . . 85.9(3) ?
Ag1 Ag3 O6 4_555 . 7_555 85.9(3) ?
Ag1 Ag3 B1 4_555 . 3_656 74.6(3) ?
Ag1 Ag3 B1 4_555 . 5_656 74.6(3) ?
Ag2 Ag3 Ag2 . . 7_555 62.9(3) ?
Ag2 Ag3 Ag4 . . 4_555 96.7(3) ?
Ag2 Ag3 Ag4 . . 6_555 61.8(3) ?
Ag2 Ag3 Ag5 . . . 3.9(4) ?
Ag2 Ag3 Ag5 . . 7_555 59.0(5) ?
Ag2 Ag3 Ag6 . . . 14.34(17) ?
Ag2 Ag3 Ag6 . . 3_655 68.4(2) ?
Ag2 Ag3 O3 . . 2_654 50.3(3) ?
Ag2 Ag3 O3 . . 8_654 78.3(3) ?
Ag2 Ag3 O5 . . 3_656 141.2(5) ?
Ag2 Ag3 O5 . . 5_656 103.8(3) ?
Ag2 Ag3 O6 . . . 66.4(2) ?
Ag2 Ag3 O6 . . 7_555 129.0(4) ?
Ag2 Ag3 B1 . . 3_656 146.9(4) ?
Ag2 Ag3 B1 . . 5_656 88.8(2) ?
Ag2 Ag3 Ag4 7_555 . 4_555 61.8(3) ?
Ag2 Ag3 Ag4 7_555 . 6_555 96.7(3) ?
Ag2 Ag3 Ag5 7_555 . . 59.0(5) ?
Ag2 Ag3 Ag5 7_555 . 7_555 3.9(4) ?
Ag2 Ag3 Ag6 7_555 . . 68.4(2) ?
Ag2 Ag3 Ag6 7_555 . 3_655 14.34(17) ?
Ag2 Ag3 O3 7_555 . 2_654 78.3(3) ?
Ag2 Ag3 O3 7_555 . 8_654 50.3(3) ?
Ag2 Ag3 O5 7_555 . 3_656 103.8(3) ?
Ag2 Ag3 O5 7_555 . 5_656 141.2(5) ?
Ag2 Ag3 O6 7_555 . . 129.0(4) ?
Ag2 Ag3 O6 7_555 . 7_555 66.4(2) ?
Ag2 Ag3 B1 7_555 . 3_656 88.8(2) ?
Ag2 Ag3 B1 7_555 . 5_656 146.9(4) ?
Ag4 Ag3 Ag4 4_555 . 6_555 68.7(3) ?
Ag4 Ag3 Ag5 4_555 . . 94.2(6) ?
Ag4 Ag3 Ag5 4_555 . 7_555 63.2(5) ?
Ag4 Ag3 Ag6 4_555 . . 110.4(3) ?
Ag4 Ag3 Ag6 4_555 . 3_655 72.44(18) ?
Ag4 Ag3 O3 4_555 . 2_654 138.0(4) ?
Ag4 Ag3 O3 4_555 . 8_654 105.7(2) ?
Ag4 Ag3 O5 4_555 . 3_656 48.91(19) ?
Ag4 Ag3 O5 4_555 . 5_656 85.9(3) ?
Ag4 Ag3 O6 4_555 . . 121.3(4) ?
Ag4 Ag3 O6 4_555 . 7_555 53.5(2) ?
Ag4 Ag3 B1 4_555 . 3_656 52.6(2) ?
Ag4 Ag3 B1 4_555 . 5_656 108.8(3) ?
Ag4 Ag3 Ag5 6_555 . . 63.2(5) ?
Ag4 Ag3 Ag5 6_555 . 7_555 94.2(6) ?
Ag4 Ag3 Ag6 6_555 . . 72.44(18) ?
Ag4 Ag3 Ag6 6_555 . 3_655 110.4(3) ?
Ag4 Ag3 O3 6_555 . 2_654 105.7(2) ?
Ag4 Ag3 O3 6_555 . 8_654 138.0(4) ?
Ag4 Ag3 O5 6_555 . 3_656 85.9(3) ?
Ag4 Ag3 O5 6_555 . 5_656 48.91(19) ?
Ag4 Ag3 O6 6_555 . . 53.5(2) ?
Ag4 Ag3 O6 6_555 . 7_555 121.3(4) ?
Ag4 Ag3 B1 6_555 . 3_656 108.8(3) ?
Ag4 Ag3 B1 6_555 . 5_656 52.6(2) ?
Ag5 Ag3 Ag5 . . 7_555 55.2(7) ?
Ag5 Ag3 Ag6 . . . 16.3(5) ?
Ag5 Ag3 Ag6 . . 3_655 64.7(5) ?
Ag5 Ag3 O3 . . 2_654 51.2(5) ?
Ag5 Ag3 O3 . . 8_654 76.2(5) ?
Ag5 Ag3 O5 . . 3_656 140.0(7) ?
Ag5 Ag3 O5 . . 5_656 106.6(5) ?
Ag5 Ag3 O6 . . . 70.2(4) ?
Ag5 Ag3 O6 . . 7_555 125.1(7) ?
Ag5 Ag3 B1 . . 3_656 143.5(7) ?
Ag5 Ag3 B1 . . 5_656 92.3(4) ?
Ag5 Ag3 Ag6 7_555 . . 64.7(5) ?
Ag5 Ag3 Ag6 7_555 . 3_655 16.3(5) ?
Ag5 Ag3 O3 7_555 . 2_654 76.2(5) ?
Ag5 Ag3 O3 7_555 . 8_654 51.2(5) ?
Ag5 Ag3 O5 7_555 . 3_656 106.6(5) ?
Ag5 Ag3 O5 7_555 . 5_656 140.0(7) ?
Ag5 Ag3 O6 7_555 . . 125.1(7) ?
Ag5 Ag3 O6 7_555 . 7_555 70.2(4) ?
Ag5 Ag3 B1 7_555 . 3_656 92.3(4) ?
Ag5 Ag3 B1 7_555 . 5_656 143.5(7) ?
Ag6 Ag3 Ag6 . . 3_655 70.30(19) ?
Ag6 Ag3 O3 . . 2_654 36.33(16) ?
Ag6 Ag3 O3 . . 8_654 71.1(2) ?
Ag6 Ag3 O5 . . 3_656 155.4(4) ?
Ag6 Ag3 O5 . . 5_656 108.18(15) ?
Ag6 Ag3 O6 . . . 63.6(2) ?
Ag6 Ag3 O6 . . 7_555 133.8(4) ?
Ag6 Ag3 B1 . . 3_656 157.0(3) ?
Ag6 Ag3 B1 . . 5_656 88.36(16) ?
Ag6 Ag3 O3 3_655 . 2_654 71.1(2) ?
Ag6 Ag3 O3 3_655 . 8_654 36.33(16) ?
Ag6 Ag3 O5 3_655 . 3_656 108.18(15) ?
Ag6 Ag3 O5 3_655 . 5_656 155.4(4) ?
Ag6 Ag3 O6 3_655 . . 133.8(4) ?
Ag6 Ag3 O6 3_655 . 7_555 63.6(2) ?
Ag6 Ag3 B1 3_655 . 3_656 88.36(16) ?
Ag6 Ag3 B1 3_655 . 5_656 157.0(3) ?
O3 Ag3 O3 2_654 . 8_654 49.5(2) ?
O3 Ag3 O5 2_654 . 3_656 168.0(4) ?
O3 Ag3 O5 2_654 . 5_656 122.93(13) ?
O3 Ag3 O6 2_654 . . 73.4(2) ?
O3 Ag3 O6 2_654 . 7_555 122.9(4) ?
O3 Ag3 B1 2_654 . 3_656 144.3(3) ?
O3 Ag3 B1 2_654 . 5_656 97.01(18) ?
O3 Ag3 O5 8_654 . 3_656 122.93(13) ?
O3 Ag3 O5 8_654 . 5_656 168.0(4) ?
O3 Ag3 O6 8_654 . . 122.9(4) ?
O3 Ag3 O6 8_654 . 7_555 73.4(2) ?
O3 Ag3 B1 8_654 . 3_656 97.01(18) ?
O3 Ag3 B1 8_654 . 5_656 144.3(3) ?
O5 Ag3 O5 3_656 . 5_656 62.5(3) ?
O5 Ag3 O6 3_656 . . 112.5(4) ?
O5 Ag3 O6 3_656 . 7_555 50.01(19) ?
O5 Ag3 B1 3_656 . 3_656 26.00(15) ?
O5 Ag3 B1 3_656 . 5_656 87.5(3) ?
O5 Ag3 O6 5_656 . . 50.01(19) ?
O5 Ag3 O6 5_656 . 7_555 112.5(4) ?
O5 Ag3 B1 5_656 . 3_656 87.5(3) ?
O5 Ag3 B1 5_656 . 5_656 26.00(15) ?
O6 Ag3 O6 . . 7_555 161.9(6) ?
O6 Ag3 B1 . . 3_656 136.5(5) ?
O6 Ag3 B1 . . 5_656 25.48(18) ?
O6 Ag3 B1 7_555 . 3_656 25.48(18) ?
O6 Ag3 B1 7_555 . 5_656 136.5(5) ?
B1 Ag3 B1 3_656 . 5_656 111.0(4) ?
I1 Ag4 I1 2_554 . 4_455 153.5(3) ?
I1 Ag4 Ag1 2_554 . . 149.3(3) ?
I1 Ag4 Ag1 2_554 . 3_545 48.94(15) ?
I1 Ag4 Ag2 2_554 . 2_554 55.06(18) ?
I1 Ag4 Ag2 2_554 . 6_455 115.6(2) ?
I1 Ag4 Ag3 2_554 . 4_455 131.8(2) ?
I1 Ag4 Ag4 2_554 . 5_555 86.6(4) ?
I1 Ag4 Ag5 2_554 . 2_554 47.0(2) ?
I1 Ag4 Ag5 2_554 . 6_455 130.2(3) ?
I1 Ag4 Ag6 2_554 . 2_554 68.65(14) ?
I1 Ag4 O1 2_554 . 2_554 97.1(2) ?
I1 Ag4 O2 2_554 . 2_554 117.1(2) ?
I1 Ag4 O5 2_554 . 2_554 95.1(2) ?
I1 Ag4 B1 2_554 . 2_554 82.1(2) ?
I1 Ag4 B3 2_554 . 2_554 116.6(2) ?
I1 Ag4 Ag1 4_455 . . 54.16(19) ?
I1 Ag4 Ag1 4_455 . 3_545 105.4(2) ?
I1 Ag4 Ag2 4_455 . 2_554 134.7(3) ?
I1 Ag4 Ag2 4_455 . 6_455 45.21(13) ?
I1 Ag4 Ag3 4_455 . 4_455 57.6(2) ?
I1 Ag4 Ag4 4_455 . 5_555 66.9(4) ?
I1 Ag4 Ag5 4_455 . 2_554 123.8(3) ?
I1 Ag4 Ag5 4_455 . 6_455 45.2(2) ?
I1 Ag4 Ag6 4_455 . 2_554 124.7(2) ?
I1 Ag4 O1 4_455 . 2_554 90.4(2) ?
I1 Ag4 O2 4_455 . 2_554 86.6(2) ?
I1 Ag4 O5 4_455 . 2_554 104.5(2) ?
I1 Ag4 B1 4_455 . 2_554 108.2(2) ?
I1 Ag4 B3 4_455 . 2_554 79.3(2) ?
Ag1 Ag4 Ag1 . . 3_545 158.2(3) ?
Ag1 Ag4 Ag2 . . 2_554 121.8(3) ?
Ag1 Ag4 Ag2 . . 6_455 75.7(2) ?
Ag1 Ag4 Ag3 . . 4_455 31.9(2) ?
Ag1 Ag4 Ag4 . . 5_555 117.6(5) ?
Ag1 Ag4 Ag5 . . 2_554 148.6(3) ?
Ag1 Ag4 Ag5 . . 6_455 49.3(3) ?
Ag1 Ag4 Ag6 . . 2_554 108.4(3) ?
Ag1 Ag4 O1 . . 2_554 94.2(3) ?
Ag1 Ag4 O2 . . 2_554 54.1(2) ?
Ag1 Ag4 O5 . . 2_554 54.47(17) ?
Ag1 Ag4 B1 . . 2_554 71.0(2) ?
Ag1 Ag4 B3 . . 2_554 69.1(3) ?
Ag1 Ag4 Ag2 3_545 . 2_554 77.2(2) ?
Ag1 Ag4 Ag2 3_545 . 6_455 84.0(2) ?
Ag1 Ag4 Ag3 3_545 . 4_455 134.2(3) ?
Ag1 Ag4 Ag4 3_545 . 5_555 40.6(4) ?
Ag1 Ag4 Ag5 3_545 . 2_554 46.0(2) ?
Ag1 Ag4 Ag5 3_545 . 6_455 112.1(3) ?
Ag1 Ag4 Ag6 3_545 . 2_554 89.26(19) ?
Ag1 Ag4 O1 3_545 . 2_554 93.4(2) ?
Ag1 Ag4 O2 3_545 . 2_554 140.3(3) ?
Ag1 Ag4 O5 3_545 . 2_554 137.5(3) ?
Ag1 Ag4 B1 3_545 . 2_554 114.4(2) ?
Ag1 Ag4 B3 3_545 . 2_554 118.3(3) ?
Ag2 Ag4 Ag2 2_554 . 6_455 160.1(3) ?
Ag2 Ag4 Ag3 2_554 . 4_455 146.7(3) ?
Ag2 Ag4 Ag4 2_554 . 5_555 113.2(5) ?
Ag2 Ag4 Ag5 2_554 . 2_554 32.6(2) ?
Ag2 Ag4 Ag5 2_554 . 6_455 170.7(3) ?
Ag2 Ag4 Ag6 2_554 . 2_554 14.10(13) ?
Ag2 Ag4 O1 2_554 . 2_554 44.75(17) ?
Ag2 Ag4 O2 2_554 . 2_554 68.2(2) ?
Ag2 Ag4 O5 2_554 . 2_554 101.7(2) ?
Ag2 Ag4 B1 2_554 . 2_554 111.4(3) ?
Ag2 Ag4 B3 2_554 . 2_554 61.6(2) ?
Ag2 Ag4 Ag3 6_455 . 4_455 53.2(2) ?
Ag2 Ag4 Ag4 6_455 . 5_555 46.9(4) ?
Ag2 Ag4 Ag5 6_455 . 2_554 127.6(3) ?
Ag2 Ag4 Ag5 6_455 . 6_455 29.0(2) ?
Ag2 Ag4 Ag6 6_455 . 2_554 164.6(2) ?
Ag2 Ag4 O1 6_455 . 2_554 131.6(2) ?
Ag2 Ag4 O2 6_455 . 2_554 126.4(3) ?
Ag2 Ag4 O5 6_455 . 2_554 96.5(2) ?
Ag2 Ag4 B1 6_455 . 2_554 82.2(2) ?
Ag2 Ag4 B3 6_455 . 2_554 124.5(3) ?
Ag3 Ag4 Ag4 4_455 . 5_555 100.1(4) ?
Ag3 Ag4 Ag5 4_455 . 2_554 178.6(3) ?
Ag3 Ag4 Ag5 4_455 . 6_455 24.3(3) ?
Ag3 Ag4 Ag6 4_455 . 2_554 136.3(2) ?
Ag3 Ag4 O1 4_455 . 2_554 125.7(3) ?
Ag3 Ag4 O2 4_455 . 2_554 84.4(2) ?
Ag3 Ag4 O5 4_455 . 2_554 49.4(2) ?
Ag3 Ag4 B1 4_455 . 2_554 51.5(2) ?
Ag3 Ag4 B3 4_455 . 2_554 100.9(2) ?
Ag4 Ag4 Ag5 5_555 . 2_554 80.7(4) ?
Ag4 Ag4 Ag5 5_555 . 6_455 75.8(4) ?
Ag4 Ag4 Ag6 5_555 . 2_554 121.5(4) ?
Ag4 Ag4 O1 5_555 . 2_554 105.7(4) ?
Ag4 Ag4 O2 5_555 . 2_554 143.9(5) ?
Ag4 Ag4 O5 5_555 . 2_554 137.8(4) ?
Ag4 Ag4 B1 5_555 . 2_554 114.6(4) ?
Ag4 Ag4 B3 5_555 . 2_554 120.5(5) ?
Ag5 Ag4 Ag5 2_554 . 6_455 156.6(4) ?
Ag5 Ag4 Ag6 2_554 . 2_554 43.36(18) ?
Ag5 Ag4 O1 2_554 . 2_554 55.0(2) ?
Ag5 Ag4 O2 2_554 . 2_554 95.7(3) ?
Ag5 Ag4 O5 2_554 . 2_554 129.3(3) ?
Ag5 Ag4 B1 2_554 . 2_554 127.1(3) ?
Ag5 Ag4 B3 2_554 . 2_554 79.6(3) ?
Ag5 Ag4 Ag6 6_455 . 2_554 157.7(3) ?
Ag5 Ag4 O1 6_455 . 2_554 132.3(3) ?
Ag5 Ag4 O2 6_455 . 2_554 103.2(3) ?
Ag5 Ag4 O5 6_455 . 2_554 71.1(3) ?
Ag5 Ag4 B1 6_455 . 2_554 64.8(3) ?
Ag5 Ag4 B3 6_455 . 2_554 112.4(3) ?
Ag6 Ag4 O1 2_554 . 2_554 34.84(11) ?
Ag6 Ag4 O2 2_554 . 2_554 54.49(15) ?
Ag6 Ag4 O5 2_554 . 2_554 97.89(18) ?
Ag6 Ag4 B1 2_554 . 2_554 113.2(2) ?
Ag6 Ag4 B3 2_554 . 2_554 48.07(15) ?
O1 Ag4 O2 2_554 . 2_554 48.04(18) ?
O1 Ag4 O5 2_554 . 2_554 115.9(2) ?
O1 Ag4 B1 2_554 . 2_554 139.6(3) ?
O1 Ag4 B3 2_554 . 2_554 25.43(17) ?
O2 Ag4 O5 2_554 . 2_554 70.6(2) ?
O2 Ag4 B1 2_554 . 2_554 96.3(2) ?
O2 Ag4 B3 2_554 . 2_554 25.8(2) ?
O5 Ag4 B1 2_554 . 2_554 25.73(14) ?
O5 Ag4 B3 2_554 . 2_554 96.4(3) ?
B1 Ag4 B3 2_554 . 2_554 122.1(3) ?
I1 Ag5 Ag1 . . 4_555 60.3(2) ?
I1 Ag5 Ag2 . . . 74.5(6) ?
I1 Ag5 Ag2 . . 5_655 105.6(4) ?
I1 Ag5 Ag2 . . 7_555 58.8(3) ?
I1 Ag5 Ag3 . . . 109.9(6) ?
I1 Ag5 Ag4 . . 2_555 55.5(3) ?
I1 Ag5 Ag4 . . 6_555 60.2(2) ?
I1 Ag5 Ag5 . . 7_555 73.2(7) ?
I1 Ag5 Ag6 . . . 95.7(5) ?
I1 Ag5 Ag6 . . 3_655 72.8(3) ?
I1 Ag5 O1 . . . 104.2(4) ?
I1 Ag5 O3 . . 2_654 147.2(6) ?
I1 Ag5 O3 . . 8_654 113.9(4) ?
I1 Ag5 O6 . . . 121.0(4) ?
I1 Ag5 B1 . . 6_555 156.9(5) ?
I1 Ag5 B2 . . . 126.5(4) ?
I1 Ag5 B4 . . 3_655 128.9(5) ?
Ag1 Ag5 Ag2 4_555 . . 123.5(6) ?
Ag1 Ag5 Ag2 4_555 . 5_655 152.3(4) ?
Ag1 Ag5 Ag2 4_555 . 7_555 90.3(4) ?
Ag1 Ag5 Ag3 4_555 . . 57.0(5) ?
Ag1 Ag5 Ag4 4_555 . 2_555 65.5(2) ?
Ag1 Ag5 Ag4 4_555 . 6_555 44.78(19) ?
Ag1 Ag5 Ag5 4_555 . 7_555 73.7(5) ?
Ag1 Ag5 Ag6 4_555 . . 143.7(5) ?
Ag1 Ag5 Ag6 4_555 . 3_655 102.7(3) ?
Ag1 Ag5 O1 4_555 . . 109.4(3) ?
Ag1 Ag5 O3 4_555 . 2_654 150.9(7) ?
Ag1 Ag5 O3 4_555 . 8_654 116.0(4) ?
Ag1 Ag5 O6 4_555 . . 78.2(3) ?
Ag1 Ag5 B1 4_555 . 6_555 139.5(5) ?
Ag1 Ag5 B2 4_555 . . 103.3(3) ?
Ag1 Ag5 B4 4_555 . 3_655 142.9(5) ?
Ag2 Ag5 Ag2 . . 5_655 32.4(4) ?
Ag2 Ag5 Ag2 . . 7_555 93.9(6) ?
Ag2 Ag5 Ag3 . . . 172.8(8) ?
Ag2 Ag5 Ag4 . . 2_555 61.4(5) ?
Ag2 Ag5 Ag4 . . 6_555 84.8(5) ?
Ag2 Ag5 Ag5 . . 7_555 124.8(10) ?
Ag2 Ag5 Ag6 . . . 22.1(3) ?
Ag2 Ag5 Ag6 . . 3_655 93.5(5) ?
Ag2 Ag5 O1 . . . 49.7(3) ?
Ag2 Ag5 O3 . . 2_654 83.1(5) ?
Ag2 Ag5 O3 . . 8_654 112.1(5) ?
Ag2 Ag5 O6 . . . 100.4(5) ?
Ag2 Ag5 B1 . . 6_555 82.7(4) ?
Ag2 Ag5 B2 . . . 77.0(4) ?
Ag2 Ag5 B4 . . 3_655 91.5(5) ?
Ag2 Ag5 Ag2 5_655 . 7_555 102.5(4) ?
Ag2 Ag5 Ag3 5_655 . . 144.4(7) ?
Ag2 Ag5 Ag4 5_655 . 2_555 86.8(3) ?
Ag2 Ag5 Ag4 5_655 . 6_555 107.9(3) ?
Ag2 Ag5 Ag5 5_655 . 7_555 127.7(6) ?
Ag2 Ag5 Ag6 5_655 . . 10.30(13) ?
Ag2 Ag5 Ag6 5_655 . 3_655 94.2(2) ?
Ag2 Ag5 O1 5_655 . . 47.8(2) ?
Ag2 Ag5 O3 5_655 . 2_654 51.1(3) ?
Ag2 Ag5 O3 5_655 . 8_654 91.2(2) ?
Ag2 Ag5 O6 5_655 . . 92.1(3) ?
Ag2 Ag5 B1 5_655 . 6_555 51.3(2) ?
Ag2 Ag5 B2 5_655 . . 64.4(2) ?
Ag2 Ag5 B4 5_655 . 3_655 64.7(2) ?
Ag2 Ag5 Ag3 7_555 . . 93.3(5) ?
Ag2 Ag5 Ag4 7_555 . 2_555 113.7(5) ?
Ag2 Ag5 Ag4 7_555 . 6_555 116.8(4) ?
Ag2 Ag5 Ag5 7_555 . 7_555 30.9(6) ?
Ag2 Ag5 Ag6 7_555 . . 100.0(4) ?
Ag2 Ag5 Ag6 7_555 . 3_655 14.9(2) ?
Ag2 Ag5 O1 7_555 . . 143.6(5) ?
Ag2 Ag5 O3 7_555 . 2_654 100.0(4) ?
Ag2 Ag5 O3 7_555 . 8_654 55.2(3) ?
Ag2 Ag5 O6 7_555 . . 165.0(5) ?
Ag2 Ag5 B1 7_555 . 6_555 120.8(4) ?
Ag2 Ag5 B2 7_555 . . 166.3(4) ?
Ag2 Ag5 B4 7_555 . 3_655 74.0(3) ?
Ag3 Ag5 Ag4 . . 2_555 115.9(5) ?
Ag3 Ag5 Ag4 . . 6_555 92.5(5) ?
Ag3 Ag5 Ag5 . . 7_555 62.4(7) ?
Ag3 Ag5 Ag6 . . . 154.4(8) ?
Ag3 Ag5 Ag6 . . 3_655 93.2(5) ?
Ag3 Ag5 O1 . . . 123.1(7) ?
Ag3 Ag5 O3 . . 2_654 95.1(8) ?
Ag3 Ag5 O3 . . 8_654 71.8(5) ?
Ag3 Ag5 O6 . . . 72.5(5) ?
Ag3 Ag5 B1 . . 6_555 93.2(7) ?
Ag3 Ag5 B2 . . . 95.9(6) ?
Ag3 Ag5 B4 . . 3_655 89.9(6) ?
Ag4 Ag5 Ag4 2_555 . 6_555 23.44(17) ?
Ag4 Ag5 Ag5 2_555 . 7_555 125.2(7) ?
Ag4 Ag5 Ag6 2_555 . . 78.5(3) ?
Ag4 Ag5 Ag6 2_555 . 3_655 126.2(4) ?
Ag4 Ag5 O1 2_555 . . 54.2(2) ?
Ag4 Ag5 O3 2_555 . 2_654 131.3(4) ?
Ag4 Ag5 O3 2_555 . 8_654 168.0(5) ?
Ag4 Ag5 O6 2_555 . . 70.3(3) ?
Ag4 Ag5 B1 2_555 . 6_555 115.7(3) ?
Ag4 Ag5 B2 2_555 . . 71.2(3) ?
Ag4 Ag5 B4 2_555 . 3_655 151.6(4) ?
Ag4 Ag5 Ag5 6_555 . 7_555 114.7(5) ?
Ag4 Ag5 Ag6 6_555 . . 100.7(4) ?
Ag4 Ag5 Ag6 6_555 . 3_655 131.7(4) ?
Ag4 Ag5 O1 6_555 . . 66.9(2) ?
Ag4 Ag5 O3 6_555 . 2_654 141.8(5) ?
Ag4 Ag5 O3 6_555 . 8_654 160.8(4) ?
Ag4 Ag5 O6 6_555 . . 60.7(2) ?
Ag4 Ag5 B1 6_555 . 6_555 121.6(4) ?
Ag4 Ag5 B2 6_555 . . 73.0(3) ?
Ag4 Ag5 B4 6_555 . 3_655 168.7(4) ?
Ag5 Ag5 Ag6 7_555 . . 128.3(7) ?
Ag5 Ag5 Ag6 7_555 . 3_655 34.2(5) ?
Ag5 Ag5 O1 7_555 . . 174.5(9) ?
Ag5 Ag5 O3 7_555 . 2_654 101.8(6) ?
Ag5 Ag5 O3 7_555 . 8_654 48.5(5) ?
Ag5 Ag5 O6 7_555 . . 134.6(9) ?
Ag5 Ag5 B1 7_555 . 6_555 119.1(7) ?
Ag5 Ag5 B2 7_555 . . 156.3(10) ?
Ag5 Ag5 B4 7_555 . 3_655 76.1(5) ?
Ag6 Ag5 Ag6 . . 3_655 94.1(3) ?
Ag6 Ag5 O1 . . . 46.61(19) ?
Ag6 Ag5 O3 . . 2_654 61.2(2) ?
Ag6 Ag5 O3 . . 8_654 98.0(3) ?
Ag6 Ag5 O6 . . . 94.9(4) ?
Ag6 Ag5 B1 . . 6_555 61.2(2) ?
Ag6 Ag5 B2 . . . 67.8(3) ?
Ag6 Ag5 B4 . . 3_655 73.1(2) ?
Ag6 Ag5 O1 3_655 . . 140.7(4) ?
Ag6 Ag5 O3 3_655 . 2_654 85.2(3) ?
Ag6 Ag5 O3 3_655 . 8_654 42.08(17) ?
Ag6 Ag5 O6 3_655 . . 162.6(5) ?
Ag6 Ag5 B1 3_655 . 6_555 105.9(2) ?
Ag6 Ag5 B2 3_655 . . 153.3(3) ?
Ag6 Ag5 B4 3_655 . 3_655 59.13(19) ?
O1 Ag5 O3 . . 2_654 77.7(3) ?
O1 Ag5 O3 . . 8_654 130.8(3) ?
O1 Ag5 O6 . . . 50.9(2) ?
O1 Ag5 B1 . . 6_555 61.7(2) ?
O1 Ag5 B2 . . . 28.53(18) ?
O1 Ag5 B4 . . 3_655 102.6(3) ?
O3 Ag5 O3 2_654 . 8_654 53.3(2) ?
O3 Ag5 O6 2_654 . . 86.2(5) ?
O3 Ag5 B1 2_654 . 6_555 20.7(2) ?
O3 Ag5 B2 2_654 . . 69.0(3) ?
O3 Ag5 B4 2_654 . 3_655 26.85(16) ?
O3 Ag5 O6 8_654 . . 121.7(6) ?
O3 Ag5 B1 8_654 . 6_555 71.5(3) ?
O3 Ag5 B2 8_654 . . 118.5(4) ?
O3 Ag5 B4 8_654 . 3_655 28.45(13) ?
O6 Ag5 B1 . . 6_555 66.1(3) ?
O6 Ag5 B2 . . . 27.65(19) ?
O6 Ag5 B4 . . 3_655 109.7(5) ?
B1 Ag5 B2 6_555 . . 48.6(2) ?
B1 Ag5 B4 6_555 . 3_655 47.2(2) ?
B2 Ag5 B4 . . 3_655 95.8(3) ?
I1 Ag6 I1 . . 3_645 180 ?
I1 Ag6 Ag2 . . . 11.8(3) ?
I1 Ag6 Ag2 . . 5_655 168.2(3) ?
I1 Ag6 Ag3 . . . 49.50(16) ?
I1 Ag6 Ag3 . . 3_645 130.50(16) ?
I1 Ag6 Ag4 . . 2_555 42.89(11) ?
I1 Ag6 Ag4 . . 6_554 137.11(11) ?
I1 Ag6 Ag5 . . . 40.2(3) ?
I1 Ag6 Ag5 . . 3_645 141.75(19) ?
I1 Ag6 Ag5 . . 5_655 139.8(3) ?
I1 Ag6 Ag5 . . 7_555 38.25(19) ?
I1 Ag6 O1 . . . 84.52(11) ?
I1 Ag6 O1 . . 5_655 95.48(11) ?
I1 Ag6 O3 . . 2_654 86.96(10) ?
I1 Ag6 O3 . . 6_455 93.04(10) ?
I1 Ag6 B1 . . 2_554 72.70(12) ?
I1 Ag6 B1 . . 6_555 107.30(12) ?
I1 Ag6 B2 . . . 88.15(12) ?
I1 Ag6 B2 . . 5_655 91.85(12) ?
I1 Ag6 B3 . . . 96.41(16) ?
I1 Ag6 B3 . . 3_655 83.59(16) ?
I1 Ag6 Ag2 3_645 . . 168.2(3) ?
I1 Ag6 Ag2 3_645 . 5_655 11.8(3) ?
I1 Ag6 Ag3 3_645 . . 130.50(16) ?
I1 Ag6 Ag3 3_645 . 3_645 49.50(16) ?
I1 Ag6 Ag4 3_645 . 2_555 137.11(11) ?
I1 Ag6 Ag4 3_645 . 6_554 42.89(11) ?
I1 Ag6 Ag5 3_645 . . 139.8(3) ?
I1 Ag6 Ag5 3_645 . 3_645 38.25(19) ?
I1 Ag6 Ag5 3_645 . 5_655 40.2(3) ?
I1 Ag6 Ag5 3_645 . 7_555 141.75(19) ?
I1 Ag6 O1 3_645 . . 95.48(11) ?
I1 Ag6 O1 3_645 . 5_655 84.52(11) ?
I1 Ag6 O3 3_645 . 2_654 93.04(10) ?
I1 Ag6 O3 3_645 . 6_455 86.96(10) ?
I1 Ag6 B1 3_645 . 2_554 107.30(12) ?
I1 Ag6 B1 3_645 . 6_555 72.70(12) ?
I1 Ag6 B2 3_645 . . 91.85(12) ?
I1 Ag6 B2 3_645 . 5_655 88.15(12) ?
I1 Ag6 B3 3_645 . . 83.59(16) ?
I1 Ag6 B3 3_645 . 3_655 96.41(16) ?
Ag2 Ag6 Ag2 . . 5_655 180 ?
Ag2 Ag6 Ag3 . . . 42.4(3) ?
Ag2 Ag6 Ag3 . . 3_645 137.6(3) ?
Ag2 Ag6 Ag4 . . 2_555 35.5(4) ?
Ag2 Ag6 Ag4 . . 6_554 144.5(4) ?
Ag2 Ag6 Ag5 . . . 33.3(4) ?
Ag2 Ag6 Ag5 . . 3_645 143.0(3) ?
Ag2 Ag6 Ag5 . . 5_655 146.7(4) ?
Ag2 Ag6 Ag5 . . 7_555 37.0(3) ?
Ag2 Ag6 O1 . . . 73.4(3) ?
Ag2 Ag6 O1 . . 5_655 106.6(3) ?
Ag2 Ag6 O3 . . 2_654 82.4(3) ?
Ag2 Ag6 O3 . . 6_455 97.6(3) ?
Ag2 Ag6 B1 . . 2_554 80.5(3) ?
Ag2 Ag6 B1 . . 6_555 99.5(3) ?
Ag2 Ag6 B2 . . . 76.4(3) ?
Ag2 Ag6 B2 . . 5_655 103.6(3) ?
Ag2 Ag6 B3 . . . 87.7(4) ?
Ag2 Ag6 B3 . . 3_655 92.3(4) ?
Ag2 Ag6 Ag3 5_655 . . 137.6(3) ?
Ag2 Ag6 Ag3 5_655 . 3_645 42.4(3) ?
Ag2 Ag6 Ag4 5_655 . 2_555 144.5(4) ?
Ag2 Ag6 Ag4 5_655 . 6_554 35.5(4) ?
Ag2 Ag6 Ag5 5_655 . . 146.7(4) ?
Ag2 Ag6 Ag5 5_655 . 3_645 37.0(3) ?
Ag2 Ag6 Ag5 5_655 . 5_655 33.3(4) ?
Ag2 Ag6 Ag5 5_655 . 7_555 143.0(3) ?
Ag2 Ag6 O1 5_655 . . 106.6(3) ?
Ag2 Ag6 O1 5_655 . 5_655 73.4(3) ?
Ag2 Ag6 O3 5_655 . 2_654 97.6(3) ?
Ag2 Ag6 O3 5_655 . 6_455 82.4(3) ?
Ag2 Ag6 B1 5_655 . 2_554 99.5(3) ?
Ag2 Ag6 B1 5_655 . 6_555 80.5(3) ?
Ag2 Ag6 B2 5_655 . . 103.6(3) ?
Ag2 Ag6 B2 5_655 . 5_655 76.4(3) ?
Ag2 Ag6 B3 5_655 . . 92.3(4) ?
Ag2 Ag6 B3 5_655 . 3_655 87.7(4) ?
Ag3 Ag6 Ag3 . . 3_645 180 ?
Ag3 Ag6 Ag4 . . 2_555 64.05(18) ?
Ag3 Ag6 Ag4 . . 6_554 115.95(18) ?
Ag3 Ag6 Ag5 . . . 9.3(3) ?
Ag3 Ag6 Ag5 . . 3_645 158.0(2) ?
Ag3 Ag6 Ag5 . . 5_655 170.7(3) ?
Ag3 Ag6 Ag5 . . 7_555 22.0(2) ?
Ag3 Ag6 O1 . . . 69.42(14) ?
Ag3 Ag6 O1 . . 5_655 110.58(14) ?
Ag3 Ag6 O3 . . 2_654 40.99(19) ?
Ag3 Ag6 O3 . . 6_455 139.01(19) ?
Ag3 Ag6 B1 . . 2_554 122.2(2) ?
Ag3 Ag6 B1 . . 6_555 57.8(2) ?
Ag3 Ag6 B2 . . . 55.52(15) ?
Ag3 Ag6 B2 . . 5_655 124.48(15) ?
Ag3 Ag6 B3 . . . 95.0(2) ?
Ag3 Ag6 B3 . . 3_655 85.0(2) ?
Ag3 Ag6 Ag4 3_645 . 2_555 115.95(18) ?
Ag3 Ag6 Ag4 3_645 . 6_554 64.05(18) ?
Ag3 Ag6 Ag5 3_645 . . 170.7(3) ?
Ag3 Ag6 Ag5 3_645 . 3_645 22.0(2) ?
Ag3 Ag6 Ag5 3_645 . 5_655 9.3(3) ?
Ag3 Ag6 Ag5 3_645 . 7_555 158.0(2) ?
Ag3 Ag6 O1 3_645 . . 110.58(14) ?
Ag3 Ag6 O1 3_645 . 5_655 69.42(14) ?
Ag3 Ag6 O3 3_645 . 2_654 139.01(19) ?
Ag3 Ag6 O3 3_645 . 6_455 40.99(19) ?
Ag3 Ag6 B1 3_645 . 2_554 57.8(2) ?
Ag3 Ag6 B1 3_645 . 6_555 122.2(2) ?
Ag3 Ag6 B2 3_645 . . 124.48(15) ?
Ag3 Ag6 B2 3_645 . 5_655 55.52(15) ?
Ag3 Ag6 B3 3_645 . . 85.0(2) ?
Ag3 Ag6 B3 3_645 . 3_655 95.0(2) ?
Ag4 Ag6 Ag4 2_555 . 6_554 180 ?
Ag4 Ag6 Ag5 2_555 . . 58.1(2) ?
Ag4 Ag6 Ag5 2_555 . 3_645 110.68(17) ?
Ag4 Ag6 Ag5 2_555 . 5_655 121.9(2) ?
Ag4 Ag6 Ag5 2_555 . 7_555 69.32(17) ?
Ag4 Ag6 O1 2_555 . . 47.54(15) ?
Ag4 Ag6 O1 2_555 . 5_655 132.46(15) ?
Ag4 Ag6 O3 2_555 . 2_654 102.89(13) ?
Ag4 Ag6 O3 2_555 . 6_455 77.11(13) ?
Ag4 Ag6 B1 2_555 . 2_554 73.97(15) ?
Ag4 Ag6 B1 2_555 . 6_555 106.03(15) ?
Ag4 Ag6 B2 2_555 . . 62.60(15) ?
Ag4 Ag6 B2 2_555 . 5_655 117.40(15) ?
Ag4 Ag6 B3 2_555 . . 53.60(19) ?
Ag4 Ag6 B3 2_555 . 3_655 126.40(19) ?
Ag4 Ag6 Ag5 6_554 . . 121.9(2) ?
Ag4 Ag6 Ag5 6_554 . 3_645 69.32(17) ?
Ag4 Ag6 Ag5 6_554 . 5_655 58.1(2) ?
Ag4 Ag6 Ag5 6_554 . 7_555 110.68(17) ?
Ag4 Ag6 O1 6_554 . . 132.46(15) ?
Ag4 Ag6 O1 6_554 . 5_655 47.54(15) ?
Ag4 Ag6 O3 6_554 . 2_654 77.11(13) ?
Ag4 Ag6 O3 6_554 . 6_455 102.89(13) ?
Ag4 Ag6 B1 6_554 . 2_554 106.03(15) ?
Ag4 Ag6 B1 6_554 . 6_555 73.97(15) ?
Ag4 Ag6 B2 6_554 . . 117.40(15) ?
Ag4 Ag6 B2 6_554 . 5_655 62.60(15) ?
Ag4 Ag6 B3 6_554 . . 126.40(19) ?
Ag4 Ag6 B3 6_554 . 3_655 53.60(19) ?
Ag5 Ag6 Ag5 . . 3_645 162.5(3) ?
Ag5 Ag6 Ag5 . . 5_655 180 ?
Ag5 Ag6 Ag5 . . 7_555 17.5(3) ?
Ag5 Ag6 O1 . . . 71.4(2) ?
Ag5 Ag6 O1 . . 5_655 108.6(2) ?
Ag5 Ag6 O3 . . 2_654 49.4(3) ?
Ag5 Ag6 O3 . . 6_455 130.6(3) ?
Ag5 Ag6 B1 . . 2_554 112.9(3) ?
Ag5 Ag6 B1 . . 6_555 67.1(3) ?
Ag5 Ag6 B2 . . . 60.8(3) ?
Ag5 Ag6 B2 . . 5_655 119.2(3) ?
Ag5 Ag6 B3 . . . 95.5(3) ?
Ag5 Ag6 B3 . . 3_655 84.5(3) ?
Ag5 Ag6 Ag5 3_645 . 5_655 17.5(3) ?
Ag5 Ag6 Ag5 3_645 . 7_555 180 ?
Ag5 Ag6 O1 3_645 . . 91.14(19) ?
Ag5 Ag6 O1 3_645 . 5_655 88.86(19) ?
Ag5 Ag6 O3 3_645 . 2_654 130.7(2) ?
Ag5 Ag6 O3 3_645 . 6_455 49.3(2) ?
Ag5 Ag6 B1 3_645 . 2_554 72.9(2) ?
Ag5 Ag6 B1 3_645 . 6_555 107.1(2) ?
Ag5 Ag6 B2 3_645 . . 102.6(2) ?
Ag5 Ag6 B2 3_645 . 5_655 77.4(2) ?
Ag5 Ag6 B3 3_645 . . 67.5(2) ?
Ag5 Ag6 B3 3_645 . 3_655 112.5(2) ?
Ag5 Ag6 Ag5 5_655 . 7_555 162.5(3) ?
Ag5 Ag6 O1 5_655 . . 108.6(2) ?
Ag5 Ag6 O1 5_655 . 5_655 71.4(2) ?
Ag5 Ag6 O3 5_655 . 2_654 130.6(3) ?
Ag5 Ag6 O3 5_655 . 6_455 49.4(3) ?
Ag5 Ag6 B1 5_655 . 2_554 67.1(3) ?
Ag5 Ag6 B1 5_655 . 6_555 112.9(3) ?
Ag5 Ag6 B2 5_655 . . 119.2(3) ?
Ag5 Ag6 B2 5_655 . 5_655 60.8(3) ?
Ag5 Ag6 B3 5_655 . . 84.5(3) ?
Ag5 Ag6 B3 5_655 . 3_655 95.5(3) ?
Ag5 Ag6 O1 7_555 . . 88.86(19) ?
Ag5 Ag6 O1 7_555 . 5_655 91.14(19) ?
Ag5 Ag6 O3 7_555 . 2_654 49.3(2) ?
Ag5 Ag6 O3 7_555 . 6_455 130.7(2) ?
Ag5 Ag6 B1 7_555 . 2_554 107.1(2) ?
Ag5 Ag6 B1 7_555 . 6_555 72.9(2) ?
Ag5 Ag6 B2 7_555 . . 77.4(2) ?
Ag5 Ag6 B2 7_555 . 5_655 102.6(2) ?
Ag5 Ag6 B3 7_555 . . 112.5(2) ?
Ag5 Ag6 B3 7_555 . 3_655 67.5(2) ?
O1 Ag6 O1 . . 5_655 180 ?
O1 Ag6 O3 . . 2_654 85.68(14) ?
O1 Ag6 O3 . . 6_455 94.32(14) ?
O1 Ag6 B1 . . 2_554 108.72(16) ?
O1 Ag6 B1 . . 6_555 71.28(16) ?
O1 Ag6 B2 . . . 23.58(16) ?
O1 Ag6 B2 . . 5_655 156.42(16) ?
O1 Ag6 B3 . . . 26.4(2) ?
O1 Ag6 B3 . . 3_655 153.6(2) ?
O1 Ag6 O3 5_655 . 2_654 94.32(14) ?
O1 Ag6 O3 5_655 . 6_455 85.68(14) ?
O1 Ag6 B1 5_655 . 2_554 71.28(16) ?
O1 Ag6 B1 5_655 . 6_555 108.72(16) ?
O1 Ag6 B2 5_655 . . 156.42(16) ?
O1 Ag6 B2 5_655 . 5_655 23.58(16) ?
O1 Ag6 B3 5_655 . . 153.6(2) ?
O1 Ag6 B3 5_655 . 3_655 26.4(2) ?
O3 Ag6 O3 2_654 . 6_455 180 ?
O3 Ag6 B1 2_654 . 2_554 153.31(14) ?
O3 Ag6 B1 2_654 . 6_555 26.69(14) ?
O3 Ag6 B2 2_654 . . 62.54(14) ?
O3 Ag6 B2 2_654 . 5_655 117.46(14) ?
O3 Ag6 B3 2_654 . . 109.7(2) ?
O3 Ag6 B3 2_654 . 3_655 70.3(2) ?
O3 Ag6 B1 6_455 . 2_554 26.69(14) ?
O3 Ag6 B1 6_455 . 6_555 153.31(14) ?
O3 Ag6 B2 6_455 . . 117.46(14) ?
O3 Ag6 B2 6_455 . 5_655 62.54(14) ?
O3 Ag6 B3 6_455 . . 70.3(2) ?
O3 Ag6 B3 6_455 . 3_655 109.7(2) ?
B1 Ag6 B1 2_554 . 6_555 180 ?
B1 Ag6 B2 2_554 . . 131.62(16) ?
B1 Ag6 B2 2_554 . 5_655 48.38(16) ?
B1 Ag6 B3 2_554 . . 90.0(2) ?
B1 Ag6 B3 2_554 . 3_655 90.0(2) ?
B1 Ag6 B2 6_555 . . 48.38(16) ?
B1 Ag6 B2 6_555 . 5_655 131.62(16) ?
B1 Ag6 B3 6_555 . . 90.0(2) ?
B1 Ag6 B3 6_555 . 3_655 90.0(2) ?
B2 Ag6 B2 . . 5_655 180 ?
B2 Ag6 B3 . . . 47.6(2) ?
B2 Ag6 B3 . . 3_655 132.4(2) ?
B2 Ag6 B3 5_655 . . 132.4(2) ?
B2 Ag6 B3 5_655 . 3_655 47.6(2) ?
B3 Ag6 B3 . . 3_655 180 ?
Ag2 O1 Ag2 . . 5_655 57.0(3) ?
Ag2 O1 Ag4 . . 2_555 69.3(3) ?
Ag2 O1 Ag5 . . . 38.4(3) ?
Ag2 O1 Ag6 . . . 32.3(3) ?
Ag2 O1 B2 . . . 116.2(4) ?
Ag2 O1 B3 . . . 120.6(5) ?
Ag2 O1 Ag4 5_655 . 2_555 119.0(2) ?
Ag2 O1 Ag5 5_655 . . 82.9(2) ?
Ag2 O1 Ag6 5_655 . . 24.67(14) ?
Ag2 O1 B2 5_655 . . 114.5(4) ?
Ag2 O1 B3 5_655 . . 93.8(5) ?
Ag4 O1 Ag5 2_555 . . 70.8(3) ?
Ag4 O1 Ag6 2_555 . . 97.62(19) ?
Ag4 O1 B2 2_555 . . 113.7(4) ?
Ag4 O1 B3 2_555 . . 89.7(5) ?
Ag5 O1 Ag6 . . . 62.0(2) ?
Ag5 O1 B2 . . . 80.2(4) ?
Ag5 O1 B3 . . . 155.0(5) ?
Ag6 O1 B2 . . . 118.9(3) ?
Ag6 O1 B3 . . . 107.2(5) ?
B2 O1 B3 . . . 123.1(5) ?
Ag1 O2 Ag4 2_555 . 2_555 51.95(17) ?
Ag1 O2 Ag4 2_555 . 8_545 51.95(17) ?
Ag1 O2 B3 2_555 . . 110.5(5) ?
Ag1 O2 B4 2_555 . . 114.7(5) ?
Ag4 O2 Ag4 2_555 . 8_545 94.2(3) ?
Ag4 O2 B3 2_555 . . 86.8(4) ?
Ag4 O2 B4 2_555 . . 121.3(3) ?
Ag4 O2 B3 8_545 . . 86.8(4) ?
Ag4 O2 B4 8_545 . . 121.3(3) ?
B3 O2 B4 . . . 134.8(7) ?
Ag2 O3 Ag2 2_655 . 6_555 51.8(3) ?
Ag2 O3 Ag3 2_655 . 2_655 75.8(3) ?
Ag2 O3 Ag5 2_655 . 2_655 42.2(4) ?
Ag2 O3 Ag5 2_655 . 8_645 62.8(3) ?
Ag2 O3 Ag6 2_655 . 2_655 27.3(2) ?
Ag2 O3 B1 2_655 . 5_656 113.4(4) ?
Ag2 O3 B4 2_655 . 4_545 116.3(4) ?
Ag2 O3 Ag3 6_555 . 2_655 126.6(3) ?
Ag2 O3 Ag5 6_555 . 2_655 93.7(4) ?
Ag2 O3 Ag5 6_555 . 8_645 111.7(4) ?
Ag2 O3 Ag6 6_555 . 2_655 24.44(19) ?
Ag2 O3 B1 6_555 . 5_656 81.4(4) ?
Ag2 O3 B4 6_555 . 4_545 109.5(4) ?
Ag3 O3 Ag5 2_655 . 2_655 33.8(4) ?
Ag3 O3 Ag5 2_655 . 8_645 32.0(3) ?
Ag3 O3 Ag6 2_655 . 2_655 102.7(3) ?
Ag3 O3 B1 2_655 . 5_656 116.0(4) ?
Ag3 O3 B4 2_655 . 4_545 101.3(3) ?
Ag5 O3 Ag5 2_655 . 8_645 29.7(3) ?
Ag5 O3 Ag6 2_655 . 2_655 69.4(4) ?
Ag5 O3 B1 2_655 . 5_656 124.7(5) ?
Ag5 O3 B4 2_655 . 4_545 110.3(5) ?
Ag5 O3 Ag6 8_645 . 2_655 88.6(3) ?
Ag5 O3 B1 8_645 . 5_656 147.3(4) ?
Ag5 O3 B4 8_645 . 4_545 81.7(4) ?
Ag6 O3 B1 2_655 . 5_656 97.0(3) ?
Ag6 O3 B4 2_655 . 4_545 115.4(4) ?
B1 O3 B4 5_656 . 4_545 123.3(5) ?
B2 O4 B2 . . 7_545 118.6(5) ?
B2 O4 B4 . . 4_545 120.3(3) ?
B2 O4 B4 7_545 . 4_545 120.3(3) ?
Ag1 O5 Ag3 2_555 . 3_646 46.7(3) ?
Ag1 O5 Ag4 2_555 . 2_555 52.45(18) ?
Ag1 O5 B1 2_555 . . 113.6(4) ?
Ag1 O5 B2 2_555 . 6_455 115.2(3) ?
Ag3 O5 Ag4 3_646 . 2_555 81.7(3) ?
Ag3 O5 B1 3_646 . . 83.1(3) ?
Ag3 O5 B2 3_646 . 6_455 140.0(3) ?
Ag4 O5 B1 2_555 . . 86.1(4) ?
Ag4 O5 B2 2_555 . 6_455 116.9(4) ?
B1 O5 B2 . . 6_455 130.2(5) ?
Ag3 O6 Ag5 . . . 37.3(4) ?
Ag3 O6 B1 . . 5_656 103.3(4) ?
Ag3 O6 B2 . . . 129.4(4) ?
Ag5 O6 B1 . . 5_656 133.6(4) ?
Ag5 O6 B2 . . . 99.9(4) ?
B1 O6 B2 5_656 . . 125.7(5) ?
Ag1 B1 Ag2 2_555 . 2_555 114.3(2) ?
Ag1 B1 Ag3 2_555 . 3_646 40.1(3) ?
Ag1 B1 Ag4 2_555 . 2_555 44.23(17) ?
Ag1 B1 Ag5 2_555 . 6_455 129.0(3) ?
Ag1 B1 Ag6 2_555 . 2_555 123.8(2) ?
Ag1 B1 O3 2_555 . 5_656 162.2(4) ?
Ag1 B1 O5 2_555 . . 43.9(3) ?
Ag1 B1 O6 2_555 . 5_656 74.0(3) ?
Ag2 B1 Ag3 2_555 . 3_646 89.0(3) ?
Ag2 B1 Ag4 2_555 . 2_555 157.6(3) ?
Ag2 B1 Ag5 2_555 . 6_455 74.8(3) ?
Ag2 B1 Ag6 2_555 . 2_555 23.38(19) ?
Ag2 B1 O3 2_555 . 5_656 72.4(4) ?
Ag2 B1 O5 2_555 . . 91.4(4) ?
Ag2 B1 O6 2_555 . 5_656 108.4(4) ?
Ag3 B1 Ag4 3_646 . 2_555 75.9(3) ?
Ag3 B1 Ag5 3_646 . 6_455 153.2(4) ?
Ag3 B1 Ag6 3_646 . 2_555 109.5(3) ?
Ag3 B1 O3 3_646 . 5_656 156.7(5) ?
Ag3 B1 O5 3_646 . . 70.9(3) ?
Ag3 B1 O6 3_646 . 5_656 51.3(3) ?
Ag4 B1 Ag5 2_555 . 6_455 112.0(3) ?
Ag4 B1 Ag6 2_555 . 2_555 152.4(2) ?
Ag4 B1 O3 2_555 . 5_656 125.8(4) ?
Ag4 B1 O5 2_555 . . 68.1(4) ?
Ag4 B1 O6 2_555 . 5_656 75.2(4) ?
Ag5 B1 Ag6 6_455 . 2_555 51.6(3) ?
Ag5 B1 O3 6_455 . 5_656 34.5(3) ?
Ag5 B1 O5 6_455 . . 88.0(4) ?
Ag5 B1 O6 6_455 . 5_656 154.3(4) ?
Ag6 B1 O3 2_555 . 5_656 56.3(3) ?
Ag6 B1 O5 2_555 . . 87.7(4) ?
Ag6 B1 O6 2_555 . 5_656 130.0(4) ?
O3 B1 O5 5_656 . . 122.3(5) ?
O3 B1 O6 5_656 . 5_656 120.7(5) ?
O5 B1 O6 . . 5_656 117.0(5) ?
Ag2 B2 Ag5 . . . 34.0(3) ?
Ag2 B2 Ag6 . . . 22.43(19) ?
Ag2 B2 O1 . . . 39.1(2) ?
Ag2 B2 O4 . . . 147.1(4) ?
Ag2 B2 O5 . . 6_555 95.1(4) ?
Ag2 B2 O6 . . . 82.3(4) ?
Ag5 B2 Ag6 . . . 51.5(2) ?
Ag5 B2 O1 . . . 71.3(4) ?
Ag5 B2 O4 . . . 158.7(4) ?
Ag5 B2 O5 . . 6_555 92.6(4) ?
Ag5 B2 O6 . . . 52.4(3) ?
Ag6 B2 O1 . . . 37.5(2) ?
Ag6 B2 O4 . . . 139.8(4) ?
Ag6 B2 O5 . . 6_555 79.3(3) ?
Ag6 B2 O6 . . . 103.1(3) ?
O1 B2 O4 . . . 108.6(5) ?
O1 B2 O5 . . 6_555 110.6(5) ?
O1 B2 O6 . . . 107.6(5) ?
O4 B2 O5 . . 6_555 106.7(5) ?
O4 B2 O6 . . . 110.0(5) ?
O5 B2 O6 6_555 . . 113.2(5) ?
Ag1 B3 Ag2 2_555 . . 94.7(3) ?
Ag1 B3 Ag2 2_555 . 3_645 130.2(3) ?
Ag1 B3 Ag2 2_555 . 5_655 130.2(3) ?
Ag1 B3 Ag2 2_555 . 7_545 94.7(3) ?
Ag1 B3 Ag4 2_555 . 2_555 44.13(17) ?
Ag1 B3 Ag4 2_555 . 8_545 44.13(17) ?
Ag1 B3 Ag6 2_555 . . 113.5(2) ?
Ag1 B3 Ag6 2_555 . 3_645 113.5(2) ?
Ag1 B3 O1 2_555 . . 108.4(5) ?
Ag1 B3 O1 2_555 . 7_545 108.4(5) ?
Ag1 B3 O2 2_555 . . 45.9(4) ?
Ag2 B3 Ag2 . . 3_645 111.0(4) ?
Ag2 B3 Ag2 . . 5_655 45.7(3) ?
Ag2 B3 Ag2 . . 7_545 152.9(4) ?
Ag2 B3 Ag4 . . 2_555 55.6(2) ?
Ag2 B3 Ag4 . . 8_545 138.8(4) ?
Ag2 B3 Ag6 . . . 23.2(2) ?
Ag2 B3 Ag6 . . 3_645 132.3(4) ?
Ag2 B3 O1 . . . 37.4(3) ?
Ag2 B3 O1 . . 7_545 154.8(6) ?
Ag2 B3 O2 . . . 84.2(2) ?
Ag2 B3 Ag2 3_645 . 5_655 65.8(3) ?
Ag2 B3 Ag2 3_645 . 7_545 45.7(3) ?
Ag2 B3 Ag4 3_645 . 2_555 156.6(4) ?
Ag2 B3 Ag4 3_645 . 8_545 100.5(2) ?
Ag2 B3 Ag6 3_645 . . 88.1(3) ?
Ag2 B3 Ag6 3_645 . 3_645 22.49(15) ?
Ag2 B3 O1 3_645 . . 118.0(6) ?
Ag2 B3 O1 3_645 . 7_545 61.3(4) ?
Ag2 B3 O2 3_645 . . 93.7(5) ?
Ag2 B3 Ag2 5_655 . 7_545 111.0(4) ?
Ag2 B3 Ag4 5_655 . 2_555 100.5(2) ?
Ag2 B3 Ag4 5_655 . 8_545 156.6(4) ?
Ag2 B3 Ag6 5_655 . . 22.49(15) ?
Ag2 B3 Ag6 5_655 . 3_645 88.1(3) ?
Ag2 B3 O1 5_655 . . 61.3(4) ?
Ag2 B3 O1 5_655 . 7_545 118.0(6) ?
Ag2 B3 O2 5_655 . . 93.7(5) ?
Ag2 B3 Ag4 7_545 . 2_555 138.8(4) ?
Ag2 B3 Ag4 7_545 . 8_545 55.6(2) ?
Ag2 B3 Ag6 7_545 . . 132.3(4) ?
Ag2 B3 Ag6 7_545 . 3_645 23.2(2) ?
Ag2 B3 O1 7_545 . . 154.8(6) ?
Ag2 B3 O1 7_545 . 7_545 37.4(3) ?
Ag2 B3 O2 7_545 . . 84.2(2) ?
Ag4 B3 Ag4 2_555 . 8_545 85.3(3) ?
Ag4 B3 Ag6 2_555 . . 78.34(14) ?
Ag4 B3 Ag6 2_555 . 3_645 155.1(4) ?
Ag4 B3 O1 2_555 . . 64.9(4) ?
Ag4 B3 O1 2_555 . 7_545 139.4(6) ?
Ag4 B3 O2 2_555 . . 67.4(4) ?
Ag4 B3 Ag6 8_545 . . 155.1(4) ?
Ag4 B3 Ag6 8_545 . 3_645 78.34(14) ?
Ag4 B3 O1 8_545 . . 139.4(6) ?
Ag4 B3 O1 8_545 . 7_545 64.9(4) ?
Ag4 B3 O2 8_545 . . 67.4(4) ?
Ag6 B3 Ag6 . . 3_645 110.0(3) ?
Ag6 B3 O1 . . . 46.5(3) ?
Ag6 B3 O1 . . 7_545 137.9(6) ?
Ag6 B3 O2 . . . 88.9(3) ?
Ag6 B3 O1 3_645 . . 137.9(6) ?
Ag6 B3 O1 3_645 . 7_545 46.5(3) ?
Ag6 B3 O2 3_645 . . 88.9(3) ?
O1 B3 O1 . . 7_545 121.7(8) ?
O1 B3 O2 . . . 119.1(4) ?
O1 B3 O2 7_545 . . 119.1(4) ?
Ag5 B4 Ag5 3_645 . 5_655 27.8(3) ?
Ag5 B4 O2 3_645 . . 105.7(6) ?
Ag5 B4 O3 3_645 . 4_445 42.9(4) ?
Ag5 B4 O3 3_645 . 6_455 69.8(4) ?
Ag5 B4 O4 3_645 . 4_445 142.8(5) ?
Ag5 B4 O2 5_655 . . 105.7(6) ?
Ag5 B4 O3 5_655 . 4_445 69.8(4) ?
Ag5 B4 O3 5_655 . 6_455 42.9(4) ?
Ag5 B4 O4 5_655 . 4_445 142.8(5) ?
O2 B4 O3 . . 4_445 110.3(5) ?
O2 B4 O3 . . 6_455 110.3(5) ?
O2 B4 O4 . . 4_445 108.6(6) ?
O3 B4 O3 4_445 . 6_455 107.7(6) ?
O3 B4 O4 4_445 . 4_445 110.0(5) ?
O3 B4 O4 6_455 . 4_445 110.0(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


