# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019
#######################################################################
#
# 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
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data_Ag34
_database_code_depnum_ccdc_archive 'CCDC 1863292'
_audit_update_record
;
2018-08-22 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_audit_creation_date 2018-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number 2014/7
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety '1(C185 H117 Ag34 F12 O23 S12)'
_chemical_formula_sum 'C185 H225 Ag34 F18 O23 S12 Sb'
_chemical_formula_weight 7332.76
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system trigonal
_space_group_IT_number 148
_space_group_name_H-M_alt 'R -3'
_space_group_name_Hall '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a 22.3399(15)
_cell_length_b 22.3399(15)
_cell_length_c 94.097(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 40669(6)
_cell_formula_units_Z 5.99994
_cell_measurement_reflns_used 6918
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 64.6950
_cell_measurement_theta_min 3.9120
_shelx_estimated_absorpt_T_max 0.317
_shelx_estimated_absorpt_T_min 0.050
_exptl_absorpt_coefficient_mu 21.299
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.04666
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'clear dark black'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_modifier dark
_exptl_crystal_colour_primary black
_exptl_crystal_density_diffrn 1.796
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 21132
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.07
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.1077
_diffrn_reflns_av_unetI/netI 0.1030
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max 25
_diffrn_reflns_limit_h_min -25
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 105
_diffrn_reflns_limit_l_min -65
_diffrn_reflns_number 41087
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full 59.992
_diffrn_reflns_theta_max 59.992
_diffrn_reflns_theta_min 3.958
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
1 omega -40.00 34.00 1.0000 7.5000
omega____ theta____ kappa____ phi______ frames
- -40.7547 37.0000 60.0000 74
#__ type_ start__ end____ width___ exp.time_
2 omega -49.00 35.00 1.0000 7.5000
omega____ theta____ kappa____ phi______ frames
- -40.7547 37.0000 -180.0000 84
#__ type_ start__ end____ width___ exp.time_
3 omega 11.00 105.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 91.1609 -94.0000 -30.0000 94
#__ type_ start__ end____ width___ exp.time_
4 omega 20.00 83.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 91.1609 -30.0000 -30.0000 63
#__ type_ start__ end____ width___ exp.time_
5 omega 67.00 159.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 91.1609 30.0000 -90.0000 92
#__ type_ start__ end____ width___ exp.time_
6 omega 108.00 165.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 91.1609 125.0000 -150.0000 57
#__ type_ start__ end____ width___ exp.time_
7 omega 21.00 112.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 91.1609 -61.0000 -180.0000 91
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_UB_11 -0.0246573333
_diffrn_orient_matrix_UB_12 0.0530467333
_diffrn_orient_matrix_UB_13 0.0001497333
_diffrn_orient_matrix_UB_21 -0.0444589333
_diffrn_orient_matrix_UB_22 -0.0355108667
_diffrn_orient_matrix_UB_23 0.0132130333
_diffrn_orient_matrix_UB_31 0.0613050333
_diffrn_orient_matrix_UB_32 0.0479290667
_diffrn_orient_matrix_UB_33 0.0096693667
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 7537
_reflns_number_total 13359
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 61.08
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution ?
_refine_diff_density_max 4.987
_refine_diff_density_min -2.710
_refine_diff_density_rms 0.317
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.162
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 917
_refine_ls_number_reflns 13359
_refine_ls_number_restraints 803
_refine_ls_R_factor_all 0.1638
_refine_ls_R_factor_gt 0.1228
_refine_ls_restrained_S_all 1.146
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.3133
_refine_ls_wR_factor_ref 0.3584
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups, All O(H) groups
2. Restrained distances
C01R-O8
1.4 with sigma of 0.02
C01R-O7_$1
1.4 with sigma of 0.02
C95-O5
1.4 with sigma of 0.02
C95-O6
1.4 with sigma of 0.02
O6-O5
2.5 with sigma of 0.02
C88-C90
1.54 with sigma of 0.02
C88-C92
1.54 with sigma of 0.02
C88-C94
1.54 with sigma of 0.02
C87-C88
1.54 with sigma of 0.02
C87-C94
2.54 with sigma of 0.02
C87-C92
2.54 with sigma of 0.02
C90-C92
2.54 with sigma of 0.02
C92-C94
2.54 with sigma of 0.02
C94-C90
2.54 with sigma of 0.02
C72-C76
2.54 with sigma of 0.02
C72-C75
2.54 with sigma of 0.02
C34-C40
2.54 with sigma of 0.02
C34-C38
2.54 with sigma of 0.02
C34-C39
2.54 with sigma of 0.02
C40-C38
2.54 with sigma of 0.02
C38-C39
2.54 with sigma of 0.02
C39-C40
2.54 with sigma of 0.02
C34-C37
1.54 with sigma of 0.02
C37-C40
1.54 with sigma of 0.02
C37-C38
1.54 with sigma of 0.02
C37-C39
1.54 with sigma of 0.02
C37-C48
1.54 with sigma of 0.02
C37-C49
1.54 with sigma of 0.02
C37-C50
1.54 with sigma of 0.02
C50-C48
2.54 with sigma of 0.02
C48-C49
2.54 with sigma of 0.02
C49-C50
2.54 with sigma of 0.02
C34-C50
2.54 with sigma of 0.02
C34-C48
2.54 with sigma of 0.02
C34-C49
2.54 with sigma of 0.02
C14-C20
2.54 with sigma of 0.02
C14-C18
2.54 with sigma of 0.02
C14-C19
2.54 with sigma of 0.02
C19-C20
2.54 with sigma of 0.02
C20-C18
2.54 with sigma of 0.02
C18-C19
2.54 with sigma of 0.02
C14-C17
1.54 with sigma of 0.02
C17-C18
1.54 with sigma of 0.02
C17-C19
1.54 with sigma of 0.02
O5-C96
2.43 with sigma of 0.02
O6-C96
2.43 with sigma of 0.02
O5-C95
1.23 with sigma of 0.02
O6-C95
1.23 with sigma of 0.02
O5-O6
2.3 with sigma of 0.02
C96-F18
1.35 with sigma of 0.02
C96-F17
1.35 with sigma of 0.02
C96-F64
1.35 with sigma of 0.02
C95-C96
1.54 with sigma of 0.02
C95-F18
2.36 with sigma of 0.02
C95-F64
2.36 with sigma of 0.02
C95-F17
2.36 with sigma of 0.02
F64-F18
2.2 with sigma of 0.02
F18-F17
2.2 with sigma of 0.02
F17-F64
2.2 with sigma of 0.02
C78-C79
1.54 with sigma of 0.02
C79-C83
1.54 with sigma of 0.02
C79-C84
1.54 with sigma of 0.02
C79-C85
1.54 with sigma of 0.02
C79-C80
1.54 with sigma of 0.02
C79-C81
1.54 with sigma of 0.02
C79-C82
1.54 with sigma of 0.02
C78-C83
2.51 with sigma of 0.02
C78-C84
2.51 with sigma of 0.02
C78-C85
2.51 with sigma of 0.02
C78-C80
2.51 with sigma of 0.02
C78-C81
2.51 with sigma of 0.02
C78-C82
2.51 with sigma of 0.02
C82-C84
2.51 with sigma of 0.02
C84-C80
2.51 with sigma of 0.02
C80-C82
2.51 with sigma of 0.02
C81-C83
2.51 with sigma of 0.02
C83-C85
2.51 with sigma of 0.02
C85-C81
2.51 with sigma of 0.02
C54-C57
1.54 with sigma of 0.02
C57-C60
1.54 with sigma of 0.02
C57-C70
1.54 with sigma of 0.02
C57-C58
1.54 with sigma of 0.02
C57-C68
1.54 with sigma of 0.02
C57-C59
1.54 with sigma of 0.02
C57-C69
1.54 with sigma of 0.02
C54-C60
2.51 with sigma of 0.02
C54-C70
2.51 with sigma of 0.02
C54-C58
2.51 with sigma of 0.02
C54-C68
2.51 with sigma of 0.02
C54-C59
2.51 with sigma of 0.02
C54-C69
2.51 with sigma of 0.02
C69-C70
2.51 with sigma of 0.02
C70-C68
2.51 with sigma of 0.02
C68-C69
2.51 with sigma of 0.02
C60-C58
2.51 with sigma of 0.02
C60-C59
2.51 with sigma of 0.02
C59-C58
2.51 with sigma of 0.02
C87-C90
2.51 with sigma of 0.02
C87-C89
2.51 with sigma of 0.02
C87-C91
2.51 with sigma of 0.02
C87-C93
2.51 with sigma of 0.02
C89-C91
2.51 with sigma of 0.02
C91-C93
2.51 with sigma of 0.02
C93-C89
2.51 with sigma of 0.02
C88-C89
1.54 with sigma of 0.02
C88-C91
1.54 with sigma of 0.02
C88-C93
1.54 with sigma of 0.02
C73-C74
1.54 with sigma of 0.02
C73-C76
1.54 with sigma of 0.02
C73-C75
1.54 with sigma of 0.02
C72-C73
1.54 with sigma of 0.02
C75-C74
2.51 with sigma of 0.02
C74-C76
2.51 with sigma of 0.02
C76-C75
2.51 with sigma of 0.02
O9-C97
1.43 with sigma of 0.02
Ag7-O9
2.2 with sigma of 0.02
C97-Ag7
3.1 with sigma of 0.02
O9-H9
0.85 with sigma of 0.01
H97A-Ag7
3.325 with sigma of 0.02
C97-H9
1.884049 with sigma of 0.02
Ag7-H9
2.8989 with sigma of 0.02
3. Restrained planarity
O5, O6, C95, C96
with sigma of 0.1
Ag5, Ag6, O5, O6, C95, C96
with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
S1 \\sim S2 \\sim O2 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C48 \\sim C49 \\sim C50:
within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Ag5 \\sim Ag6 \\sim F00M \\sim F17 \\sim F18 \\sim F64 \\sim O5 \\sim O6 \\sim
O7 \\sim O8 \\sim C01R \\sim C01U \\sim C95 \\sim C96: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
Ag7: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Ag4 \\sim Ag6 \\sim Ag7 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim
C91 \\sim C92 \\sim C93 \\sim C94: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
Ag7 \\sim Ag10 \\sim Ag12 \\sim Ag13 \\sim C77 \\sim C78 \\sim C79 \\sim C80
\\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
S2 \\sim S3 \\sim O3 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim
C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C68 \\sim C69 \\sim C70:
within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Ag2 \\sim Ag11 \\sim Ag13 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75
\\sim C76: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
S1 \\sim S4 \\sim O1 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
Ag7 \\sim Ag8 \\sim Ag10 \\sim O9 \\sim C97: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
S3 \\sim S4 \\sim O4 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
Ag7 \\sim O9 \\sim C97: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
5. Others
Fixed Sof: Ag12(0.75) Ag13(0.25) O7(0.33333) O8(0.33333) C38(0.25) C39(0.25)
C40(0.25) C48(0.75) C49(0.75) C50(0.75) C58(0.5) C59(0.5) C60(0.5) C68(0.5)
C69(0.5) C70(0.5) C80(0.5) C81(0.5) C82(0.5) C83(0.5) C84(0.5) C85(0.5)
C89(0.5) C90(0.5) C91(0.5) C92(0.5) C93(0.5) C94(0.5)
6.a Aromatic/amide H refined with riding coordinates:
C13(H13), C15(H15), C23(H23), C25(H25), C33(H33), C35(H35), C53(H53), C55(H55)
6.b Fitted hexagon refined as free rotating group:
C11(C12,C13,C14,C15,C16), C31(C32,C33,C34,C35,C36)
6.c Idealised Me refined as rotating group:
C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,
H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C74(H74A,H74B,H74C), C75(H75A,
H75B,H75C), C76(H76A,H76B,H76C), C97(H97A,H97B,H97C)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.6667 0.3333 0.60250(2) 0.0431(5) Uani 1 3 d S T P A .
Ag2 Ag 0.55231(7) 0.21027(7) 0.59633(2) 0.0558(4) Uani 1 1 d . U . . .
Ag3 Ag 0.58889(7) 0.32669(7) 0.57840(2) 0.0504(4) Uani 1 1 d . . . . .
Ag4 Ag 0.53928(7) 0.32077(8) 0.60855(2) 0.0559(4) Uani 1 1 d . U . . .
Ag5 Ag 0.66377(8) 0.40682(7) 0.62641(2) 0.0570(4) Uani 1 1 d . U . . .
Ag6 Ag 0.57118(10) 0.46944(10) 0.61596(2) 0.0802(6) Uani 1 1 d . U . . .
Ag7 Ag 0.39047(11) 0.25735(12) 0.61999(2) 0.0992(7) Uani 1 1 d D U . . .
Ag8 Ag 0.45294(10) 0.37601(10) 0.59974(2) 0.0766(5) Uani 1 1 d . U . . .
Ag9 Ag 0.43528(9) 0.25150(10) 0.58257(2) 0.0791(5) Uani 1 1 d . . . . .
Ag10 Ag 0.28808(10) 0.15876(11) 0.59688(2) 0.0897(6) Uani 1 1 d . U . . .
Ag11 Ag 0.44238(8) 0.11931(8) 0.57503(2) 0.0614(5) Uani 1 1 d . U . . .
Ag12 Ag 0.42533(16) 0.16429(14) 0.60967(3) 0.0746(8) Uani 0.75 1 d . U . A 1
Ag13 Ag 0.4074(6) 0.1303(5) 0.60893(12) 0.0750(11) Uani 0.25 1 d . U . A 2
S1 S 0.5937(3) 0.3721(3) 0.55280(5) 0.0666(9) Uani 1 1 d . U . . .
S2 S 0.3934(3) 0.0930(3) 0.55063(5) 0.0746(9) Uani 1 1 d . U . . .
S3 S 0.2112(3) 0.1595(4) 0.57815(6) 0.0824(10) Uani 1 1 d . U . . .
S4 S 0.4176(3) 0.4382(3) 0.58242(6) 0.0748(9) Uani 1 1 d . U . . .
F00M F 0.6340(11) 0.3641(11) 0.67718(13) 0.138(4) Uani 1 1 d . U . . .
F17 F 0.6965(14) 0.6570(10) 0.6479(2) 0.207(5) Uani 1 1 d D U . . .
F18 F 0.7620(11) 0.6175(12) 0.6555(2) 0.204(5) Uani 1 1 d D U . . .
F64 F 0.6564(12) 0.5748(10) 0.66353(18) 0.205(5) Uani 1 1 d D U . . .
O1 O 0.5110(8) 0.3754(8) 0.57929(13) 0.0702(13) Uani 1 1 d . U . . .
O2 O 0.4994(8) 0.2293(8) 0.56510(13) 0.0701(13) Uani 1 1 d . U . . .
O3 O 0.3410(8) 0.1409(8) 0.57665(15) 0.0790(13) Uani 1 1 d . U . . .
O4 O 0.3488(8) 0.2812(8) 0.58909(15) 0.0785(13) Uani 1 1 d . U . . .
O5 O 0.6193(10) 0.5471(11) 0.63255(17) 0.205(5) Uani 1 1 d D U . . .
O6 O 0.6892(12) 0.4999(10) 0.6400(2) 0.205(5) Uani 1 1 d D U . . .
O7 O 0.657(6) 0.385(4) 0.6504(5) 0.137(4) Uani 0.3333 1 d D U . A 1
O8 O 0.714(4) 0.392(3) 0.6489(5) 0.137(4) Uani 0.3333 1 d D U . A 2
O9 O 0.2984(16) 0.268(2) 0.6259(3) 0.26(2) Uani 1 1 d D U . . .
H9 H 0.276(8) 0.261(12) 0.6337(10) 0.383 Uiso 1 1 d DR . . . .
C01R C 0.6667 0.3333 0.6559(5) 0.137(4) Uani 1 3 d DS TU P . .
C01U C 0.6667 0.3333 0.6712(5) 0.137(4) Uani 1 3 d S TU P A .
C11 C 0.3105(7) 0.2993(8) 0.58019(15) 0.0788(11) Uani 1 1 d . U . . .
C12 C 0.3362(6) 0.3685(7) 0.57681(15) 0.0776(10) Uani 1 1 d G U . . .
C13 C 0.2995(7) 0.3874(6) 0.56771(14) 0.0793(11) Uani 1 1 d G U . . .
H13 H 0.3167 0.4337 0.5654 0.095 Uiso 1 1 calc R . . . .
C14 C 0.2370(7) 0.3371(7) 0.56198(13) 0.0811(12) Uani 1 1 d DG U . . .
C15 C 0.2113(6) 0.2679(7) 0.56536(15) 0.0808(12) Uani 1 1 d G U . . .
H15 H 0.1695 0.2343 0.5615 0.097 Uiso 1 1 calc R . . . .
C16 C 0.2480(8) 0.2490(6) 0.57446(16) 0.0807(10) Uani 1 1 d G U . . .
C17 C 0.1933(9) 0.3470(11) 0.55020(17) 0.0831(14) Uani 1 1 d D U . . .
C18 C 0.1942(12) 0.3093(11) 0.53626(16) 0.086(2) Uani 1 1 d D U . . .
H18A H 0.2286 0.3420 0.5299 0.129 Uiso 1 1 calc GR . . . .
H18B H 0.1497 0.2888 0.5318 0.129 Uiso 1 1 calc GR . . . .
H18C H 0.2050 0.2738 0.5385 0.129 Uiso 1 1 calc GR . . . .
C19 C 0.1171(8) 0.3152(12) 0.5546(2) 0.085(2) Uani 1 1 d D U . . .
H19A H 0.1010 0.2699 0.5585 0.127 Uiso 1 1 calc GR . . . .
H19B H 0.0898 0.3120 0.5465 0.127 Uiso 1 1 calc GR . . . .
H19C H 0.1130 0.3439 0.5617 0.127 Uiso 1 1 calc GR . . . .
C20 C 0.2249(11) 0.4251(8) 0.5468(2) 0.085(2) Uani 1 1 d D U . . .
H20A H 0.2415 0.4515 0.5554 0.127 Uiso 1 1 calc GR . . . .
H20B H 0.1902 0.4329 0.5426 0.127 Uiso 1 1 calc GR . . . .
H20C H 0.2626 0.4392 0.5402 0.127 Uiso 1 1 calc GR . . . .
C21 C 0.5094(12) 0.4108(12) 0.5676(2) 0.0704(10) Uani 1 1 d . U . . .
C22 C 0.5474(12) 0.4167(12) 0.5549(2) 0.0690(10) Uani 1 1 d . U . . .
C23 C 0.5451(12) 0.4558(12) 0.5432(2) 0.0702(11) Uani 1 1 d . U . . .
H23 H 0.5673 0.4565 0.5347 0.084 Uiso 1 1 calc R . . . .
C24 C 0.5107(12) 0.4925(12) 0.5440(2) 0.0710(11) Uani 1 1 d . U . . .
C25 C 0.4710(12) 0.4852(12) 0.5564(2) 0.0713(11) Uani 1 1 d . U . . .
H25 H 0.4453 0.5074 0.5570 0.086 Uiso 1 1 calc R . . . .
C26 C 0.4706(12) 0.4463(12) 0.5673(2) 0.0721(10) Uani 1 1 d . U . . .
C27 C 0.5035(12) 0.5324(12) 0.5309(2) 0.0717(13) Uani 1 1 d . U . . .
C28 C 0.5498(12) 0.5335(13) 0.5183(2) 0.072(2) Uani 1 1 d . U . . .
H28A H 0.5892 0.5321 0.5220 0.108 Uiso 1 1 calc GR . . . .
H28B H 0.5652 0.5750 0.5129 0.108 Uiso 1 1 calc GR . . . .
H28C H 0.5235 0.4940 0.5123 0.108 Uiso 1 1 calc GR . . . .
C29 C 0.4292(12) 0.5047(13) 0.5264(2) 0.073(2) Uani 1 1 d . U . . .
H29A H 0.4283 0.5220 0.5171 0.110 Uiso 1 1 calc GR . . . .
H29B H 0.4066 0.5195 0.5330 0.110 Uiso 1 1 calc GR . . . .
H29C H 0.4057 0.4551 0.5261 0.110 Uiso 1 1 calc GR . . . .
C30 C 0.5356(12) 0.6079(12) 0.5367(2) 0.072(2) Uani 1 1 d . U . . .
H30A H 0.5816 0.6233 0.5401 0.107 Uiso 1 1 calc GR . . . .
H30B H 0.5077 0.6089 0.5444 0.107 Uiso 1 1 calc GR . . . .
H30C H 0.5371 0.6378 0.5292 0.107 Uiso 1 1 calc GR . . . .
C31 C 0.4938(8) 0.2340(7) 0.55063(8) 0.0705(10) Uani 1 1 d . U . . .
C32 C 0.4493(8) 0.1758(6) 0.54277(12) 0.0725(10) Uani 1 1 d G U . . .
C33 C 0.4459(7) 0.1804(6) 0.52808(12) 0.0723(11) Uani 1 1 d G U . . .
H33 H 0.4162 0.1414 0.5228 0.087 Uiso 1 1 calc R . . . .
C34 C 0.4870(7) 0.2431(7) 0.52127(8) 0.0721(11) Uani 1 1 d DG U . . .
C35 C 0.5315(7) 0.3013(6) 0.52913(12) 0.0706(11) Uani 1 1 d G U . . .
H35 H 0.5590 0.3433 0.5246 0.085 Uiso 1 1 calc R . . . .
C36 C 0.5348(7) 0.2967(6) 0.54381(11) 0.0692(10) Uani 1 1 d G U . . .
C37 C 0.4812(9) 0.2455(8) 0.50458(15) 0.0731(14) Uani 1 1 d D U . . .
C38 C 0.543(2) 0.239(4) 0.4981(3) 0.0736(18) Uani 0.25 1 d D U . B 2
C39 C 0.412(2) 0.183(2) 0.4996(4) 0.0737(18) Uani 0.25 1 d D U . B 2
C40 C 0.487(3) 0.3143(19) 0.5002(4) 0.0734(18) Uani 0.25 1 d D U . B 2
C48 C 0.4943(14) 0.1909(12) 0.4977(2) 0.0738(17) Uani 0.75 1 d D U . B 1
C49 C 0.4047(9) 0.2279(14) 0.5013(2) 0.0736(17) Uani 0.75 1 d D U . B 1
C50 C 0.5309(12) 0.3184(9) 0.4989(2) 0.0737(17) Uani 0.75 1 d D U . B 1
C51 C 0.3030(13) 0.1205(13) 0.5641(2) 0.0792(11) Uani 1 1 d . U . . .
C52 C 0.2392(13) 0.1281(13) 0.5634(2) 0.0809(10) Uani 1 1 d . U . . .
C53 C 0.1994(13) 0.1089(13) 0.5508(2) 0.0812(12) Uani 1 1 d . U . . .
H53 H 0.1607 0.1142 0.5503 0.097 Uiso 1 1 calc R . . . .
C54 C 0.2164(10) 0.0834(11) 0.53971(17) 0.0812(12) Uani 1 1 d D U . . .
C55 C 0.2775(13) 0.0754(13) 0.5403(2) 0.0796(12) Uani 1 1 d . U . . .
H55 H 0.2896 0.0567 0.5327 0.096 Uiso 1 1 calc R . . . .
C56 C 0.3153(13) 0.0966(13) 0.5523(2) 0.0778(10) Uani 1 1 d . U . . .
C57 C 0.1741(9) 0.0617(9) 0.52573(17) 0.0826(14) Uani 1 1 d D U . . .
C58 C 0.155(2) -0.0125(12) 0.5221(3) 0.0831(18) Uani 0.5 1 d D U . C 1
C59 C 0.1091(14) 0.068(2) 0.5279(4) 0.0833(18) Uani 0.5 1 d D U . C 1
C60 C 0.2187(17) 0.1107(18) 0.5138(3) 0.0832(18) Uani 0.5 1 d D U . C 1
C68 C 0.1200(17) -0.0155(11) 0.5268(4) 0.0833(18) Uani 0.5 1 d D U . C 2
C69 C 0.1388(19) 0.1048(19) 0.5237(4) 0.0832(18) Uani 0.5 1 d D U . C 2
C70 C 0.2240(16) 0.075(2) 0.5134(2) 0.0831(18) Uani 0.5 1 d D U . C 2
C71 C 0.4674(16) 0.1023(17) 0.5972(3) 0.113(4) Uani 1 1 d . U . . .
C72 C 0.4175(11) 0.0490(11) 0.5946(3) 0.113(4) Uani 1 1 d D U . . .
C73 C 0.3512(11) -0.0228(11) 0.5946(2) 0.114(4) Uani 1 1 d D U . . .
C74 C 0.3401(14) -0.0472(15) 0.60997(19) 0.116(4) Uani 1 1 d D U . . .
H74A H 0.3700 -0.0652 0.6122 0.174 Uiso 1 1 calc GR . . . .
H74B H 0.2929 -0.0827 0.6113 0.174 Uiso 1 1 calc GR . . . .
H74C H 0.3504 -0.0090 0.6161 0.174 Uiso 1 1 calc GR . . . .
C75 C 0.3614(13) -0.0722(12) 0.5849(3) 0.115(4) Uani 1 1 d D U . . .
H75A H 0.3755 -0.0519 0.5757 0.173 Uiso 1 1 calc GR . . . .
H75B H 0.3187 -0.1152 0.5842 0.173 Uiso 1 1 calc GR . . . .
H75C H 0.3963 -0.0803 0.5889 0.173 Uiso 1 1 calc GR . . . .
C76 C 0.2889(11) -0.0172(14) 0.5895(3) 0.115(4) Uani 1 1 d D U . . .
H76A H 0.2860 0.0178 0.5949 0.172 Uiso 1 1 calc GR . . . .
H76B H 0.2473 -0.0608 0.5908 0.172 Uiso 1 1 calc GR . . . .
H76C H 0.2943 -0.0051 0.5796 0.172 Uiso 1 1 calc GR . . . .
C77 C 0.3243(17) 0.143(2) 0.6173(4) 0.127(5) Uani 1 1 d . U . . .
C78 C 0.2700(11) 0.1183(16) 0.6217(3) 0.127(5) Uani 1 1 d D U . . .
C79 C 0.2013(10) 0.0841(12) 0.6299(2) 0.127(5) Uani 1 1 d D U . . .
C80 C 0.216(2) 0.108(3) 0.6456(3) 0.128(5) Uani 0.5 1 d D U . D 1
C81 C 0.205(2) 0.130(2) 0.6425(4) 0.128(5) Uani 0.5 1 d D U . D 2
C82 C 0.1521(17) 0.106(3) 0.6235(5) 0.127(5) Uani 0.5 1 d D U . D 1
C83 C 0.1419(14) 0.073(3) 0.6200(4) 0.128(5) Uani 0.5 1 d D U . D 2
C84 C 0.169(2) 0.0055(12) 0.6294(5) 0.128(5) Uani 0.5 1 d D U . D 1
C85 C 0.188(2) 0.0136(16) 0.6355(5) 0.128(5) Uani 0.5 1 d D U . D 2
C86 C 0.4775(14) 0.3646(16) 0.6213(2) 0.098(4) Uani 1 1 d . U . . .
C87 C 0.4686(12) 0.3633(14) 0.63378(15) 0.098(4) Uani 1 1 d D U . . .
C88 C 0.4606(10) 0.3632(11) 0.65006(17) 0.098(4) Uani 1 1 d D U . . .
C89 C 0.5264(16) 0.369(3) 0.6568(3) 0.099(4) Uani 0.5 1 d D U . E 2
C90 C 0.5247(15) 0.4247(18) 0.6567(3) 0.098(4) Uani 0.5 1 d D U . E 1
C91 C 0.454(2) 0.4255(17) 0.6544(3) 0.099(4) Uani 0.5 1 d D U . E 2
C92 C 0.3953(17) 0.370(2) 0.6533(3) 0.099(4) Uani 0.5 1 d D U . E 1
C93 C 0.3973(17) 0.2956(16) 0.6545(3) 0.099(4) Uani 0.5 1 d D U . E 2
C94 C 0.448(2) 0.2937(16) 0.6562(3) 0.099(4) Uani 0.5 1 d D U . E 1
C95 C 0.6664(11) 0.5437(9) 0.64044(17) 0.205(5) Uani 1 1 d D U . . .
C96 C 0.6975(12) 0.5992(10) 0.65214(19) 0.205(5) Uani 1 1 d D U . . .
C97 C 0.282(2) 0.308(3) 0.6168(5) 0.26(2) Uani 1 1 d D U . . .
H97A H 0.2673 0.2857 0.6078 0.383 Uiso 1 1 calc DGR . . . .
H97B H 0.3224 0.3531 0.6155 0.383 Uiso 1 1 calc GR . . . .
H97C H 0.2458 0.3138 0.6210 0.383 Uiso 1 1 calc GR . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0542(8) 0.0542(8) 0.0208(9) 0.000 0.000 0.0271(4)
Ag2 0.0642(9) 0.0614(9) 0.0367(7) 0.0039(6) -0.0036(6) 0.0275(7)
Ag3 0.0611(8) 0.0663(9) 0.0264(6) 0.0013(6) -0.0018(5) 0.0338(7)
Ag4 0.0647(9) 0.0719(9) 0.0297(7) 0.0048(6) 0.0043(6) 0.0331(8)
Ag5 0.0745(10) 0.0676(9) 0.0281(6) -0.0023(6) 0.0042(6) 0.0348(8)
Ag6 0.0987(13) 0.0956(13) 0.0474(9) 0.0082(8) 0.0177(8) 0.0494(11)
Ag7 0.0906(13) 0.1228(17) 0.0640(11) 0.0132(11) 0.0225(10) 0.0381(12)
Ag8 0.1018(13) 0.1150(14) 0.0365(7) 0.0045(8) 0.0054(8) 0.0717(12)
Ag9 0.0820(12) 0.0863(12) 0.0689(11) 0.0068(9) 0.0191(9) 0.0420(10)
Ag10 0.0860(13) 0.1157(15) 0.0639(10) 0.0271(10) 0.0178(9) 0.0479(11)
Ag11 0.0670(9) 0.0677(9) 0.0401(7) 0.0067(6) -0.0061(6) 0.0265(8)
Ag12 0.092(2) 0.078(2) 0.0520(11) 0.0162(18) 0.0140(13) 0.0416(19)
Ag13 0.092(2) 0.079(2) 0.0532(13) 0.016(2) 0.0133(15) 0.042(2)
S1 0.0833(17) 0.0844(17) 0.0397(14) 0.0046(13) -0.0026(13) 0.0476(15)
S2 0.0866(17) 0.0893(18) 0.0469(14) 0.0052(14) -0.0070(14) 0.0430(15)
S3 0.0883(17) 0.0969(18) 0.0581(15) 0.0067(14) -0.0037(14) 0.0434(15)
S4 0.0872(17) 0.0918(18) 0.0500(14) 0.0056(14) -0.0019(14) 0.0481(15)
F00M 0.190(7) 0.190(7) 0.035(6) -0.002(2) 0.002(2) 0.095(4)
F17 0.277(11) 0.169(8) 0.112(7) -0.057(6) 0.005(7) 0.065(8)
F18 0.276(11) 0.168(8) 0.111(7) -0.057(6) 0.006(7) 0.066(8)
F64 0.276(11) 0.168(8) 0.109(7) -0.057(6) 0.007(7) 0.066(8)
O1 0.085(2) 0.088(2) 0.0443(18) 0.0057(17) -0.0030(17) 0.0484(18)
O2 0.085(2) 0.086(2) 0.0417(18) 0.0049(17) -0.0043(17) 0.0446(18)
O3 0.087(2) 0.094(2) 0.0531(18) 0.0056(18) -0.0059(18) 0.0427(19)
O4 0.087(2) 0.095(2) 0.0549(18) 0.0064(18) -0.0026(18) 0.0467(19)
O5 0.276(10) 0.168(8) 0.111(6) -0.058(6) 0.006(7) 0.066(8)
O6 0.276(10) 0.168(8) 0.111(6) -0.058(6) 0.006(7) 0.066(8)
O7 0.189(7) 0.189(7) 0.033(6) 0.0000(8) 0.0000(8) 0.095(3)
O8 0.189(7) 0.189(7) 0.033(6) 0.0000(8) 0.0000(8) 0.095(3)
O9 0.16(2) 0.39(4) 0.15(3) -0.09(3) 0.05(2) 0.09(2)
C01R 0.189(7) 0.189(7) 0.033(6) 0.000 0.000 0.095(3)
C01U 0.189(7) 0.189(7) 0.033(6) 0.000 0.000 0.095(3)
C11 0.0874(18) 0.0952(18) 0.0548(16) 0.0065(15) -0.0027(15) 0.0464(16)
C12 0.0875(18) 0.0941(18) 0.0533(15) 0.0063(14) -0.0024(14) 0.0470(16)
C13 0.0881(19) 0.0955(19) 0.0551(16) 0.0069(16) -0.0028(16) 0.0464(17)
C14 0.0887(19) 0.0967(19) 0.0570(17) 0.0072(16) -0.0032(16) 0.0456(17)
C15 0.0882(19) 0.0965(19) 0.0568(17) 0.0070(16) -0.0032(16) 0.0455(17)
C16 0.0879(18) 0.0963(18) 0.0566(15) 0.0068(14) -0.0033(14) 0.0451(16)
C17 0.090(2) 0.098(2) 0.0588(19) 0.0078(19) -0.0038(19) 0.0448(19)
C18 0.092(3) 0.100(3) 0.060(3) 0.008(3) -0.004(3) 0.044(3)
C19 0.091(3) 0.099(3) 0.061(3) 0.008(3) -0.004(3) 0.044(3)
C20 0.091(3) 0.099(3) 0.061(3) 0.008(3) -0.005(3) 0.045(3)
C21 0.0852(18) 0.0880(18) 0.0445(15) 0.0055(15) -0.0028(14) 0.0483(16)
C22 0.0845(17) 0.0866(18) 0.0427(14) 0.0051(14) -0.0028(14) 0.0479(15)
C23 0.0850(19) 0.0875(19) 0.0443(16) 0.0053(15) -0.0033(15) 0.0478(17)
C24 0.0853(19) 0.0881(19) 0.0458(16) 0.0056(16) -0.0037(16) 0.0481(17)
C25 0.0855(19) 0.0886(19) 0.0463(16) 0.0054(15) -0.0032(15) 0.0484(17)
C26 0.0860(17) 0.0894(18) 0.0470(14) 0.0055(14) -0.0027(14) 0.0483(15)
C27 0.086(2) 0.088(2) 0.0467(19) 0.0058(18) -0.0044(18) 0.0479(19)
C28 0.086(3) 0.089(3) 0.047(3) 0.006(3) -0.004(3) 0.047(3)
C29 0.086(3) 0.090(3) 0.048(3) 0.007(3) -0.005(3) 0.047(3)
C30 0.086(3) 0.088(3) 0.048(3) 0.006(3) -0.005(3) 0.049(3)
C31 0.0852(18) 0.0864(18) 0.0423(15) 0.0048(15) -0.0046(15) 0.0447(16)
C32 0.0861(18) 0.0877(18) 0.0443(14) 0.0048(14) -0.0056(14) 0.0439(15)
C33 0.0865(19) 0.0875(19) 0.0437(16) 0.0044(16) -0.0052(16) 0.0440(17)
C34 0.0867(19) 0.0872(19) 0.0432(16) 0.0042(16) -0.0049(16) 0.0441(17)
C35 0.0857(19) 0.0864(19) 0.0422(16) 0.0045(15) -0.0044(15) 0.0449(17)
C36 0.0847(17) 0.0857(18) 0.0413(14) 0.0047(14) -0.0039(14) 0.0457(15)
C37 0.088(2) 0.088(2) 0.0435(19) 0.0039(18) -0.0051(18) 0.0436(19)
C38 0.088(3) 0.088(3) 0.044(2) 0.004(2) -0.005(2) 0.043(2)
C39 0.088(3) 0.088(3) 0.044(2) 0.004(2) -0.005(2) 0.043(2)
C40 0.088(3) 0.088(3) 0.044(2) 0.004(2) -0.005(2) 0.043(2)
C48 0.089(3) 0.088(3) 0.044(2) 0.003(2) -0.005(2) 0.043(2)
C49 0.088(3) 0.088(3) 0.044(2) 0.004(2) -0.006(2) 0.044(2)
C50 0.088(3) 0.088(3) 0.044(2) 0.004(2) -0.005(2) 0.043(2)
C51 0.0874(18) 0.0936(19) 0.0532(15) 0.0057(15) -0.0058(15) 0.0427(16)
C52 0.0880(18) 0.0952(18) 0.0556(15) 0.0061(15) -0.0052(14) 0.0428(16)
C53 0.0884(19) 0.0950(19) 0.0553(16) 0.0059(16) -0.0060(16) 0.0421(17)
C54 0.0888(19) 0.095(2) 0.0547(17) 0.0056(16) -0.0066(16) 0.0416(17)
C55 0.0881(19) 0.0933(19) 0.0528(16) 0.0055(16) -0.0066(16) 0.0420(17)
C56 0.0874(18) 0.0920(18) 0.0509(15) 0.0055(14) -0.0065(14) 0.0426(16)
C57 0.090(2) 0.095(2) 0.0557(19) 0.0054(19) -0.0071(19) 0.041(2)
C58 0.090(3) 0.096(3) 0.056(2) 0.005(2) -0.007(2) 0.041(2)
C59 0.090(3) 0.096(3) 0.056(2) 0.005(2) -0.007(2) 0.041(2)
C60 0.090(3) 0.096(3) 0.056(2) 0.005(2) -0.007(2) 0.041(2)
C68 0.090(3) 0.096(3) 0.056(2) 0.005(2) -0.007(2) 0.041(2)
C69 0.090(3) 0.096(3) 0.056(2) 0.005(2) -0.007(2) 0.041(2)
C70 0.090(3) 0.096(3) 0.056(2) 0.005(2) -0.007(2) 0.041(2)
C71 0.098(8) 0.117(9) 0.088(7) 0.014(7) 0.002(7) 0.028(7)
C72 0.099(8) 0.118(9) 0.089(7) 0.014(7) 0.001(7) 0.028(7)
C73 0.099(8) 0.118(9) 0.089(7) 0.013(7) 0.001(7) 0.027(7)
C74 0.100(8) 0.119(9) 0.090(7) 0.014(7) 0.001(7) 0.027(7)
C75 0.100(8) 0.119(9) 0.091(7) 0.013(7) 0.002(7) 0.027(7)
C76 0.099(8) 0.118(9) 0.090(7) 0.013(7) 0.001(7) 0.027(7)
C77 0.091(8) 0.155(10) 0.099(8) 0.021(8) 0.018(7) 0.035(8)
C78 0.091(8) 0.155(10) 0.099(8) 0.021(8) 0.018(7) 0.034(8)
C79 0.091(8) 0.155(10) 0.099(8) 0.021(8) 0.018(7) 0.034(8)
C80 0.092(8) 0.155(10) 0.099(9) 0.021(8) 0.018(7) 0.034(8)
C81 0.092(8) 0.155(10) 0.099(9) 0.021(8) 0.018(7) 0.034(8)
C82 0.091(8) 0.155(10) 0.099(9) 0.021(8) 0.018(7) 0.034(8)
C83 0.092(8) 0.155(10) 0.099(9) 0.021(8) 0.018(7) 0.034(8)
C84 0.092(8) 0.155(10) 0.099(9) 0.021(8) 0.018(7) 0.034(8)
C85 0.092(8) 0.155(10) 0.099(9) 0.021(8) 0.018(7) 0.034(8)
C86 0.101(7) 0.141(8) 0.046(5) 0.005(6) 0.029(6) 0.056(7)
C87 0.101(7) 0.141(8) 0.046(5) 0.005(6) 0.029(6) 0.056(7)
C88 0.101(7) 0.142(8) 0.046(5) 0.005(6) 0.028(6) 0.056(7)
C89 0.102(7) 0.142(8) 0.046(5) 0.005(6) 0.028(6) 0.056(7)
C90 0.102(7) 0.142(8) 0.046(5) 0.005(6) 0.028(6) 0.056(7)
C91 0.102(7) 0.142(8) 0.046(5) 0.004(6) 0.029(6) 0.056(7)
C92 0.102(7) 0.142(8) 0.046(5) 0.004(6) 0.029(6) 0.056(7)
C93 0.102(7) 0.142(8) 0.046(5) 0.004(6) 0.029(6) 0.056(7)
C94 0.102(7) 0.142(8) 0.046(5) 0.005(6) 0.028(6) 0.056(7)
C95 0.276(10) 0.168(8) 0.111(6) -0.058(6) 0.006(7) 0.066(8)
C96 0.276(10) 0.168(8) 0.111(6) -0.057(6) 0.006(7) 0.066(8)
C97 0.16(2) 0.39(4) 0.15(3) -0.09(3) 0.05(2) 0.09(2)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.7201(15) . ?
Ag1 Ag2 2.7202(15) 2_655 ?
Ag1 Ag2 2.7202(15) 3_665 ?
Ag1 Ag3 2.8155(18) 2_655 ?
Ag1 Ag3 2.8155(18) . ?
Ag1 Ag3 2.8155(18) 3_665 ?
Ag1 Ag4 2.7753(15) 3_665 ?
Ag1 Ag4 2.7753(15) 2_655 ?
Ag1 Ag4 2.7753(15) . ?
Ag1 Ag5 2.8048(19) 2_655 ?
Ag1 Ag5 2.8048(19) 3_665 ?
Ag1 Ag5 2.8047(19) . ?
Ag2 Ag3 2.8556(18) . ?
Ag2 Ag3 2.8921(19) 2_655 ?
Ag2 Ag4 2.867(2) . ?
Ag2 Ag4 2.979(2) 2_655 ?
Ag2 Ag5 2.9966(18) 2_655 ?
Ag2 Ag6 2.889(2) 2_655 ?
Ag2 Ag11 3.031(2) . ?
Ag2 Ag12 2.786(3) . ?
Ag2 Ag13 3.049(11) . ?
Ag2 C71 2.20(3) . ?
Ag3 Ag2 2.8920(19) 3_665 ?
Ag3 Ag3 2.890(2) 2_655 ?
Ag3 Ag3 2.890(2) 3_665 ?
Ag3 Ag4 3.0248(17) . ?
Ag3 Ag9 2.998(2) . ?
Ag3 S1 2.595(5) . ?
Ag3 O1 2.472(15) . ?
Ag3 O2 2.439(15) . ?
Ag4 Ag2 2.979(2) 3_665 ?
Ag4 Ag5 2.984(2) . ?
Ag4 Ag5 2.8323(19) 2_655 ?
Ag4 Ag6 3.108(2) . ?
Ag4 Ag7 3.083(2) . ?
Ag4 Ag8 2.883(2) . ?
Ag4 Ag9 3.190(2) . ?
Ag4 Ag12 3.133(3) . ?
Ag4 C86 2.38(3) . ?
Ag5 Ag2 2.9966(18) 3_665 ?
Ag5 Ag4 2.832(2) 3_665 ?
Ag5 Ag5 2.901(3) 3_665 ?
Ag5 Ag5 2.901(3) 2_655 ?
Ag5 Ag6 3.177(2) . ?
Ag5 O6 2.26(2) . ?
Ag5 O7 2.30(5) . ?
Ag5 O8 2.49(7) . ?
Ag6 Ag2 2.889(2) 3_665 ?
Ag6 Ag8 2.854(3) . ?
Ag6 Ag12 3.334(4) 3_665 ?
Ag6 Ag13 3.190(13) 3_665 ?
Ag6 O5 2.18(2) . ?
Ag6 C71 2.27(3) 3_665 ?
Ag6 C86 2.28(3) . ?
Ag7 Ag8 2.984(3) . ?
Ag7 Ag10 3.126(3) . ?
Ag7 Ag12 2.737(4) . ?
Ag7 Ag13 3.216(11) . ?
Ag7 O9 2.262(18) . ?
Ag7 C77 2.23(4) . ?
Ag7 C86 2.21(3) . ?
Ag7 C87 2.49(2) . ?
Ag8 Ag9 3.067(3) . ?
Ag8 S4 2.511(6) . ?
Ag8 O1 2.325(14) . ?
Ag8 O4 2.445(16) . ?
Ag8 C86 2.15(3) . ?
Ag9 Ag10 3.179(2) . ?
Ag9 Ag11 3.117(2) . ?
Ag9 Ag12 3.149(3) . ?
Ag9 O1 2.436(16) . ?
Ag9 O2 2.390(14) . ?
Ag9 O3 2.376(17) . ?
Ag9 O4 2.414(16) . ?
Ag10 Ag12 3.238(4) . ?
Ag10 Ag13 3.237(13) . ?
Ag10 S3 2.466(6) . ?
Ag10 O3 2.377(15) . ?
Ag10 O4 2.479(16) . ?
Ag10 C77 2.18(3) . ?
Ag10 C78 2.46(2) . ?
Ag11 Ag13 3.323(11) . ?
Ag11 S2 2.484(5) . ?
Ag11 O2 2.323(15) . ?
Ag11 O3 2.546(16) . ?
Ag11 C71 2.24(3) . ?
Ag11 C72 2.30(3) . ?
Ag12 Ag6 3.334(4) 2_655 ?
Ag12 C71 2.34(4) . ?
Ag12 C77 2.18(3) . ?
Ag13 Ag6 3.191(12) 2_655 ?
Ag13 C71 2.06(4) . ?
Ag13 C72 2.36(3) . ?
Ag13 C77 2.16(4) . ?
S1 C22 1.77(2) . ?
S1 C36 1.751(11) . ?
S2 C32 1.795(12) . ?
S2 C56 1.79(3) . ?
S3 C16 1.775(13) . ?
S3 C52 1.80(3) . ?
S4 C12 1.782(12) . ?
S4 C26 1.80(2) . ?
F00M C01U 1.35(2) . ?
F17 C96 1.363(17) . ?
F18 C96 1.325(17) . ?
F64 C96 1.337(16) . ?
O1 C21 1.36(2) . ?
O2 C31 1.377(14) . ?
O3 C51 1.39(3) . ?
O4 C11 1.394(17) . ?
O5 C95 1.320(12) . ?
O6 C95 1.310(12) . ?
O7 C01R 1.38(2) . ?
O8 C01R 1.38(2) . ?
O9 H9 0.852(10) . ?
O9 C97 1.409(19) . ?
C01R O7 1.38(2) 3_665 ?
C01R O7 1.38(2) 2_655 ?
C01R O8 1.38(2) 2_655 ?
C01R O8 1.38(2) 3_665 ?
C01R C01U 1.44(6) . ?
C01U F00M 1.35(2) 2_655 ?
C01U F00M 1.35(2) 3_665 ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C17 1.565(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C17 C18 1.565(17) . ?
C17 C19 1.539(17) . ?
C17 C20 1.55(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.43(3) . ?
C21 C26 1.44(3) . ?
C22 C23 1.43(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.38(3) . ?
C24 C25 1.43(3) . ?
C24 C27 1.57(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.34(3) . ?
C27 C28 1.57(3) . ?
C27 C29 1.52(3) . ?
C27 C30 1.56(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 C37 1.579(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C37 C38 1.569(17) . ?
C37 C39 1.543(17) . ?
C37 C40 1.530(17) . ?
C37 C48 1.532(15) . ?
C37 C49 1.581(16) . ?
C37 C50 1.536(16) . ?
C51 C52 1.52(4) . ?
C51 C56 1.32(3) . ?
C52 C53 1.41(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.33(3) . ?
C54 C55 1.46(3) . ?
C54 C57 1.549(15) . ?
C55 H55 0.9300 . ?
C55 C56 1.35(3) . ?
C57 C58 1.529(16) . ?
C57 C59 1.535(16) . ?
C57 C60 1.540(16) . ?
C57 C68 1.536(16) . ?
C57 C69 1.531(16) . ?
C57 C70 1.532(16) . ?
C71 Ag6 2.27(3) 2_655 ?
C71 C72 1.18(3) . ?
C72 C73 1.547(17) . ?
C73 C74 1.520(17) . ?
C73 C75 1.533(17) . ?
C73 C76 1.534(17) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.13(3) . ?
C78 C79 1.537(16) . ?
C79 C80 1.553(17) . ?
C79 C81 1.537(17) . ?
C79 C82 1.529(17) . ?
C79 C83 1.536(17) . ?
C79 C84 1.530(17) . ?
C79 C85 1.543(17) . ?
C86 C87 1.19(3) . ?
C87 C88 1.543(14) . ?
C88 C89 1.547(17) . ?
C88 C90 1.538(17) . ?
C88 C91 1.531(17) . ?
C88 C92 1.572(16) . ?
C88 C93 1.523(17) . ?
C88 C94 1.544(17) . ?
C95 C96 1.540(15) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag2 Ag1 Ag2 115.57(3) . 2_655 ?
Ag2 Ag1 Ag2 115.57(3) . 3_665 ?
Ag2 Ag1 Ag2 115.57(3) 2_655 3_665 ?
Ag2 Ag1 Ag3 114.01(7) 2_655 . ?
Ag2 Ag1 Ag3 62.97(5) . 2_655 ?
Ag2 Ag1 Ag3 62.96(5) 2_655 3_665 ?
Ag2 Ag1 Ag3 62.96(5) 3_665 . ?
Ag2 Ag1 Ag3 62.08(5) 2_655 2_655 ?
Ag2 Ag1 Ag3 62.08(5) . . ?
Ag2 Ag1 Ag3 114.01(7) . 3_665 ?
Ag2 Ag1 Ag3 62.08(5) 3_665 3_665 ?
Ag2 Ag1 Ag3 114.01(7) 3_665 2_655 ?
Ag2 Ag1 Ag4 178.46(6) 3_665 2_655 ?
Ag2 Ag1 Ag4 65.64(4) . 2_655 ?
Ag2 Ag1 Ag4 62.89(4) 2_655 2_655 ?
Ag2 Ag1 Ag4 178.46(6) . 3_665 ?
Ag2 Ag1 Ag4 178.46(6) 2_655 . ?
Ag2 Ag1 Ag4 65.64(4) 2_655 3_665 ?
Ag2 Ag1 Ag4 62.89(4) 3_665 3_665 ?
Ag2 Ag1 Ag4 62.88(4) . . ?
Ag2 Ag1 Ag4 65.64(4) 3_665 . ?
Ag2 Ag1 Ag5 116.59(5) 2_655 . ?
Ag2 Ag1 Ag5 65.67(4) . 2_655 ?
Ag2 Ag1 Ag5 65.67(4) 3_665 . ?
Ag2 Ag1 Ag5 118.55(6) 2_655 2_655 ?
Ag2 Ag1 Ag5 65.67(4) 2_655 3_665 ?
Ag2 Ag1 Ag5 116.59(5) 3_665 2_655 ?
Ag2 Ag1 Ag5 118.55(6) 3_665 3_665 ?
Ag2 Ag1 Ag5 118.55(6) . . ?
Ag2 Ag1 Ag5 116.59(5) . 3_665 ?
Ag3 Ag1 Ag3 61.75(5) 3_665 . ?
Ag3 Ag1 Ag3 61.75(5) 2_655 3_665 ?
Ag3 Ag1 Ag3 61.75(5) 2_655 . ?
Ag4 Ag1 Ag3 65.51(4) 2_655 2_655 ?
Ag4 Ag1 Ag3 116.68(5) 3_665 . ?
Ag4 Ag1 Ag3 117.49(5) 3_665 2_655 ?
Ag4 Ag1 Ag3 117.49(5) 2_655 . ?
Ag4 Ag1 Ag3 116.68(5) . 2_655 ?
Ag4 Ag1 Ag3 65.50(4) . . ?
Ag4 Ag1 Ag3 116.68(5) 2_655 3_665 ?
Ag4 Ag1 Ag3 117.49(5) . 3_665 ?
Ag4 Ag1 Ag3 65.51(4) 3_665 3_665 ?
Ag4 Ag1 Ag4 115.90(3) 3_665 . ?
Ag4 Ag1 Ag4 115.90(3) 2_655 . ?
Ag4 Ag1 Ag4 115.90(3) 2_655 3_665 ?
Ag4 Ag1 Ag5 64.66(5) 3_665 3_665 ?
Ag4 Ag1 Ag5 61.00(5) 3_665 . ?
Ag4 Ag1 Ag5 114.77(7) 2_655 . ?
Ag4 Ag1 Ag5 64.66(5) 2_655 2_655 ?
Ag4 Ag1 Ag5 61.00(5) 2_655 3_665 ?
Ag4 Ag1 Ag5 114.77(7) . 3_665 ?
Ag4 Ag1 Ag5 61.00(5) . 2_655 ?
Ag4 Ag1 Ag5 114.77(7) 3_665 2_655 ?
Ag4 Ag1 Ag5 64.66(5) . . ?
Ag5 Ag1 Ag3 117.13(4) . 3_665 ?
Ag5 Ag1 Ag3 118.86(4) . . ?
Ag5 Ag1 Ag3 178.48(5) . 2_655 ?
Ag5 Ag1 Ag3 178.48(4) 2_655 3_665 ?
Ag5 Ag1 Ag3 117.13(4) 2_655 . ?
Ag5 Ag1 Ag3 117.13(4) 3_665 2_655 ?
Ag5 Ag1 Ag3 118.86(4) 3_665 3_665 ?
Ag5 Ag1 Ag3 178.48(4) 3_665 . ?
Ag5 Ag1 Ag3 118.86(4) 2_655 2_655 ?
Ag5 Ag1 Ag5 62.29(6) 3_665 2_655 ?
Ag5 Ag1 Ag5 62.29(6) 3_665 . ?
Ag5 Ag1 Ag5 62.29(6) . 2_655 ?
Ag1 Ag2 Ag3 60.13(5) . 2_655 ?
Ag1 Ag2 Ag3 60.60(5) . . ?
Ag1 Ag2 Ag4 59.50(4) . . ?
Ag1 Ag2 Ag4 58.07(4) . 2_655 ?
Ag1 Ag2 Ag5 58.53(5) . 2_655 ?
Ag1 Ag2 Ag6 113.00(6) . 2_655 ?
Ag1 Ag2 Ag11 148.80(7) . . ?
Ag1 Ag2 Ag12 123.03(8) . . ?
Ag1 Ag2 Ag13 134.0(2) . . ?
Ag3 Ag2 Ag3 60.36(6) . 2_655 ?
Ag3 Ag2 Ag4 63.82(5) . . ?
Ag3 Ag2 Ag4 109.98(6) . 2_655 ?
Ag3 Ag2 Ag4 62.01(5) 2_655 2_655 ?
Ag3 Ag2 Ag5 110.51(6) 2_655 2_655 ?
Ag3 Ag2 Ag5 110.03(6) . 2_655 ?
Ag3 Ag2 Ag6 173.48(7) . 2_655 ?
Ag3 Ag2 Ag11 99.47(5) 2_655 . ?
Ag3 Ag2 Ag11 89.24(5) . . ?
Ag3 Ag2 Ag13 165.4(2) 2_655 . ?
Ag3 Ag2 Ag13 120.0(2) . . ?
Ag4 Ag2 Ag3 111.44(6) . 2_655 ?
Ag4 Ag2 Ag4 107.16(7) . 2_655 ?
Ag4 Ag2 Ag5 57.72(5) . 2_655 ?
Ag4 Ag2 Ag5 59.92(4) 2_655 2_655 ?
Ag4 Ag2 Ag6 114.79(6) . 2_655 ?
Ag4 Ag2 Ag11 116.45(6) . . ?
Ag4 Ag2 Ag11 136.38(7) 2_655 . ?
Ag4 Ag2 Ag13 79.2(2) . . ?
Ag4 Ag2 Ag13 125.8(2) 2_655 . ?
Ag5 Ag2 Ag11 149.50(6) 2_655 . ?
Ag5 Ag2 Ag13 83.5(2) 2_655 . ?
Ag6 Ag2 Ag3 116.16(7) 2_655 2_655 ?
Ag6 Ag2 Ag4 63.93(5) 2_655 2_655 ?
Ag6 Ag2 Ag5 65.32(5) 2_655 2_655 ?
Ag6 Ag2 Ag11 96.91(6) 2_655 . ?
Ag6 Ag2 Ag13 64.9(2) 2_655 . ?
Ag11 Ag2 Ag13 66.3(2) . . ?
Ag12 Ag2 Ag3 170.34(9) . 2_655 ?
Ag12 Ag2 Ag3 112.14(8) . . ?
Ag12 Ag2 Ag4 127.66(8) . 2_655 ?
Ag12 Ag2 Ag4 67.28(7) . . ?
Ag12 Ag2 Ag5 77.27(8) . 2_655 ?
Ag12 Ag2 Ag6 71.92(8) . 2_655 ?
Ag12 Ag2 Ag11 73.54(8) . . ?
C71 Ag2 Ag1 163.6(8) . . ?
C71 Ag2 Ag3 125.5(9) . 2_655 ?
C71 Ag2 Ag3 135.7(8) . . ?
C71 Ag2 Ag4 109.0(9) . 2_655 ?
C71 Ag2 Ag4 121.8(10) . . ?
C71 Ag2 Ag5 107.1(8) . 2_655 ?
C71 Ag2 Ag6 50.7(8) . 2_655 ?
C71 Ag2 Ag11 47.4(8) . . ?
C71 Ag2 Ag12 54.5(10) . . ?
C71 Ag2 Ag13 42.6(10) . . ?
Ag1 Ag3 Ag2 56.91(4) . 3_665 ?
Ag1 Ag3 Ag2 57.32(4) . . ?
Ag1 Ag3 Ag3 59.12(3) . 3_665 ?
Ag1 Ag3 Ag3 59.12(3) . 2_655 ?
Ag1 Ag3 Ag4 56.61(4) . . ?
Ag1 Ag3 Ag9 115.31(6) . . ?
Ag2 Ag3 Ag2 106.41(6) . 3_665 ?
Ag2 Ag3 Ag3 60.44(5) . 2_655 ?
Ag2 Ag3 Ag3 107.83(5) . 3_665 ?
Ag2 Ag3 Ag4 60.41(4) 3_665 . ?
Ag2 Ag3 Ag4 58.27(5) . . ?
Ag2 Ag3 Ag9 71.71(6) . . ?
Ag2 Ag3 Ag9 111.94(6) 3_665 . ?
Ag3 Ag3 Ag2 59.19(5) 3_665 3_665 ?
Ag3 Ag3 Ag2 106.85(5) 2_655 3_665 ?
Ag3 Ag3 Ag3 59.999(1) 2_655 3_665 ?
Ag3 Ag3 Ag4 107.12(4) 2_655 . ?
Ag3 Ag3 Ag4 107.79(4) 3_665 . ?
Ag3 Ag3 Ag9 170.91(6) 3_665 . ?
Ag3 Ag3 Ag9 124.76(8) 2_655 . ?
Ag9 Ag3 Ag4 63.96(5) . . ?
S1 Ag3 Ag1 145.41(15) . . ?
S1 Ag3 Ag2 106.11(14) . 3_665 ?
S1 Ag3 Ag2 147.32(14) . . ?
S1 Ag3 Ag3 86.31(14) . 3_665 ?
S1 Ag3 Ag3 106.57(13) . 2_655 ?
S1 Ag3 Ag4 146.15(14) . . ?
S1 Ag3 Ag9 98.79(14) . . ?
O1 Ag3 Ag1 120.1(3) . . ?
O1 Ag3 Ag2 115.9(3) . . ?
O1 Ag3 Ag2 74.5(4) . 3_665 ?
O1 Ag3 Ag3 176.3(4) . 2_655 ?
O1 Ag3 Ag3 123.1(4) . 3_665 ?
O1 Ag3 Ag4 70.4(3) . . ?
O1 Ag3 Ag9 51.8(4) . . ?
O1 Ag3 S1 76.1(3) . . ?
O2 Ag3 Ag1 132.0(3) . . ?
O2 Ag3 Ag2 75.9(3) . . ?
O2 Ag3 Ag2 161.8(4) . 3_665 ?
O2 Ag3 Ag3 138.1(3) . 3_665 ?
O2 Ag3 Ag3 90.2(4) . 2_655 ?
O2 Ag3 Ag4 108.9(3) . . ?
O2 Ag3 Ag9 50.9(3) . . ?
O2 Ag3 S1 74.2(3) . . ?
O2 Ag3 O1 88.1(5) . . ?
Ag1 Ag4 Ag2 57.62(4) . . ?
Ag1 Ag4 Ag2 56.29(4) . 3_665 ?
Ag1 Ag4 Ag3 57.89(5) . . ?
Ag1 Ag4 Ag5 60.01(5) . 2_655 ?
Ag1 Ag4 Ag5 58.15(5) . . ?
Ag1 Ag4 Ag6 105.21(6) . . ?
Ag1 Ag4 Ag7 158.99(8) . . ?
Ag1 Ag4 Ag8 140.30(7) . . ?
Ag1 Ag4 Ag9 110.68(6) . . ?
Ag1 Ag4 Ag12 109.86(8) . . ?
Ag2 Ag4 Ag2 103.86(7) . 3_665 ?
Ag2 Ag4 Ag3 57.91(4) . . ?
Ag2 Ag4 Ag3 57.59(4) 3_665 . ?
Ag2 Ag4 Ag5 108.51(6) . . ?
Ag2 Ag4 Ag5 60.33(5) 3_665 . ?
Ag2 Ag4 Ag6 160.46(7) . . ?
Ag2 Ag4 Ag6 56.63(5) 3_665 . ?
Ag2 Ag4 Ag7 144.49(8) 3_665 . ?
Ag2 Ag4 Ag7 107.14(7) . . ?
Ag2 Ag4 Ag8 129.12(7) . . ?
Ag2 Ag4 Ag9 104.57(6) 3_665 . ?
Ag2 Ag4 Ag9 68.76(5) . . ?
Ag2 Ag4 Ag12 55.13(7) . . ?
Ag2 Ag4 Ag12 156.22(8) 3_665 . ?
Ag3 Ag4 Ag6 106.28(6) . . ?
Ag3 Ag4 Ag7 129.40(7) . . ?
Ag3 Ag4 Ag9 57.61(4) . . ?
Ag3 Ag4 Ag12 98.97(7) . . ?
Ag5 Ag4 Ag2 107.95(6) 2_655 3_665 ?
Ag5 Ag4 Ag2 63.44(5) 2_655 . ?
Ag5 Ag4 Ag3 107.27(6) . . ?
Ag5 Ag4 Ag3 109.87(6) 2_655 . ?
Ag5 Ag4 Ag5 59.77(6) 2_655 . ?
Ag5 Ag4 Ag6 62.84(5) . . ?
Ag5 Ag4 Ag6 118.49(6) 2_655 . ?
Ag5 Ag4 Ag7 122.88(6) . . ?
Ag5 Ag4 Ag7 101.17(7) 2_655 . ?
Ag5 Ag4 Ag8 158.41(6) 2_655 . ?
Ag5 Ag4 Ag9 164.18(6) . . ?
Ag5 Ag4 Ag9 126.89(7) 2_655 . ?
Ag5 Ag4 Ag12 74.40(8) 2_655 . ?
Ag5 Ag4 Ag12 132.49(8) . . ?
Ag6 Ag4 Ag9 114.36(7) . . ?
Ag6 Ag4 Ag12 144.02(9) . . ?
Ag7 Ag4 Ag6 91.79(7) . . ?
Ag7 Ag4 Ag9 71.83(6) . . ?
Ag7 Ag4 Ag12 52.24(8) . . ?
Ag8 Ag4 Ag2 87.08(6) . 3_665 ?
Ag8 Ag4 Ag3 91.17(5) . . ?
Ag8 Ag4 Ag5 119.57(7) . . ?
Ag8 Ag4 Ag6 56.76(6) . . ?
Ag8 Ag4 Ag7 59.91(6) . . ?
Ag8 Ag4 Ag9 60.42(6) . . ?
Ag8 Ag4 Ag12 98.23(9) . . ?
Ag12 Ag4 Ag9 59.74(7) . . ?
C86 Ag4 Ag1 147.0(7) . . ?
C86 Ag4 Ag2 152.5(7) . . ?
C86 Ag4 Ag2 103.1(7) . 3_665 ?
C86 Ag4 Ag3 137.0(7) . . ?
C86 Ag4 Ag5 112.8(6) . 2_655 ?
C86 Ag4 Ag5 89.8(7) . . ?
C86 Ag4 Ag6 46.9(7) . . ?
C86 Ag4 Ag7 45.5(7) . . ?
C86 Ag4 Ag8 47.1(6) . . ?
C86 Ag4 Ag9 98.9(7) . . ?
C86 Ag4 Ag12 97.3(7) . . ?
Ag1 Ag5 Ag2 55.81(4) . 3_665 ?
Ag1 Ag5 Ag4 58.99(4) . 3_665 ?
Ag1 Ag5 Ag4 57.19(4) . . ?
Ag1 Ag5 Ag5 58.86(3) . 2_655 ?
Ag1 Ag5 Ag5 58.86(3) . 3_665 ?
Ag1 Ag5 Ag6 102.71(5) . . ?
Ag2 Ag5 Ag6 55.71(5) 3_665 . ?
Ag4 Ag5 Ag2 59.75(5) . 3_665 ?
Ag4 Ag5 Ag2 58.85(5) 3_665 3_665 ?
Ag4 Ag5 Ag4 107.94(6) 3_665 . ?
Ag4 Ag5 Ag5 110.12(5) 3_665 2_655 ?
Ag4 Ag5 Ag5 62.72(6) 3_665 3_665 ?
Ag4 Ag5 Ag6 60.48(5) . . ?
Ag4 Ag5 Ag6 107.44(6) 3_665 . ?
Ag5 Ag5 Ag2 107.27(4) 3_665 3_665 ?
Ag5 Ag5 Ag2 105.68(4) 2_655 3_665 ?
Ag5 Ag5 Ag4 105.99(5) 3_665 . ?
Ag5 Ag5 Ag4 57.51(6) 2_655 . ?
Ag5 Ag5 Ag5 60.0 2_655 3_665 ?
Ag5 Ag5 Ag6 161.45(4) 3_665 . ?
Ag5 Ag5 Ag6 114.22(8) 2_655 . ?
O6 Ag5 Ag1 157.6(4) . . ?
O6 Ag5 Ag2 106.5(6) . 3_665 ?
O6 Ag5 Ag4 129.5(7) . . ?
O6 Ag5 Ag4 101.1(5) . 3_665 ?
O6 Ag5 Ag5 124.0(7) . 3_665 ?
O6 Ag5 Ag5 143.5(4) . 2_655 ?
O6 Ag5 Ag6 71.9(7) . . ?
O6 Ag5 O7 66.3(15) . . ?
O6 Ag5 O8 73(2) . . ?
O7 Ag5 Ag1 133.0(10) . . ?
O7 Ag5 Ag2 169.6(14) . 3_665 ?
O7 Ag5 Ag4 129(3) . 3_665 ?
O7 Ag5 Ag4 118(3) . . ?
O7 Ag5 Ag5 79.3(19) . 2_655 ?
O7 Ag5 Ag5 83.1(14) . 3_665 ?
O7 Ag5 Ag6 114.0(17) . . ?
O8 Ag5 Ag1 118(2) . . ?
O8 Ag5 Ag2 158.9(17) . 3_665 ?
O8 Ag5 Ag4 136.9(8) . . ?
O8 Ag5 Ag4 100.2(19) . 3_665 ?
O8 Ag5 Ag5 82.6(12) . 2_655 ?
O8 Ag5 Ag5 60(2) . 3_665 ?
O8 Ag5 Ag6 139(2) . . ?
Ag2 Ag6 Ag4 59.44(5) 3_665 . ?
Ag2 Ag6 Ag5 58.97(5) 3_665 . ?
Ag2 Ag6 Ag12 52.62(6) 3_665 3_665 ?
Ag2 Ag6 Ag13 59.97(18) 3_665 3_665 ?
Ag4 Ag6 Ag5 56.68(5) . . ?
Ag4 Ag6 Ag12 106.86(7) . 3_665 ?
Ag4 Ag6 Ag13 116.89(18) . 3_665 ?
Ag5 Ag6 Ag12 67.38(7) . 3_665 ?
Ag5 Ag6 Ag13 78.39(19) . 3_665 ?
Ag8 Ag6 Ag2 89.36(6) . 3_665 ?
Ag8 Ag6 Ag4 57.65(6) . . ?
Ag8 Ag6 Ag5 114.31(7) . . ?
Ag8 Ag6 Ag12 136.38(8) . 3_665 ?
Ag8 Ag6 Ag13 135.7(2) . 3_665 ?
O5 Ag6 Ag2 119.1(5) . 3_665 ?
O5 Ag6 Ag4 140.4(6) . . ?
O5 Ag6 Ag5 87.6(7) . . ?
O5 Ag6 Ag8 150.9(6) . . ?
O5 Ag6 Ag12 68.4(4) . 3_665 ?
O5 Ag6 Ag13 64.7(4) . 3_665 ?
O5 Ag6 C71 99.0(9) . 3_665 ?
O5 Ag6 C86 119.5(7) . . ?
C71 Ag6 Ag2 48.7(8) 3_665 3_665 ?
C71 Ag6 Ag4 103.2(8) 3_665 . ?
C71 Ag6 Ag5 99.9(9) 3_665 . ?
C71 Ag6 Ag8 95.8(9) 3_665 . ?
C71 Ag6 Ag12 44.6(10) 3_665 3_665 ?
C71 Ag6 Ag13 40.1(10) 3_665 3_665 ?
C71 Ag6 C86 141.2(10) 3_665 . ?
C86 Ag6 Ag2 108.5(7) . 3_665 ?
C86 Ag6 Ag4 49.5(7) . . ?
C86 Ag6 Ag5 86.8(8) . . ?
C86 Ag6 Ag8 47.9(6) . . ?
C86 Ag6 Ag12 153.2(8) . 3_665 ?
C86 Ag6 Ag13 164.6(8) . 3_665 ?
Ag4 Ag7 Ag10 108.78(7) . . ?
Ag4 Ag7 Ag13 73.6(2) . . ?
Ag8 Ag7 Ag4 56.71(5) . . ?
Ag8 Ag7 Ag10 91.97(7) . . ?
Ag8 Ag7 Ag13 111.60(19) . . ?
Ag10 Ag7 Ag13 61.4(2) . . ?
Ag12 Ag7 Ag4 64.80(8) . . ?
Ag12 Ag7 Ag8 105.31(9) . . ?
Ag12 Ag7 Ag10 66.67(9) . . ?
O9 Ag7 Ag4 150.0(10) . . ?
O9 Ag7 Ag8 96.1(9) . . ?
O9 Ag7 Ag10 82.2(10) . . ?
O9 Ag7 Ag12 142.3(11) . . ?
O9 Ag7 Ag13 133.7(11) . . ?
O9 Ag7 C87 90.6(12) . . ?
C77 Ag7 Ag4 115.6(9) . . ?
C77 Ag7 Ag8 133.7(8) . . ?
C77 Ag7 Ag10 44.2(9) . . ?
C77 Ag7 Ag12 50.9(9) . . ?
C77 Ag7 Ag13 42.2(9) . . ?
C77 Ag7 O9 91.9(15) . . ?
C77 Ag7 C87 153.4(10) . . ?
C86 Ag7 Ag4 50.2(7) . . ?
C86 Ag7 Ag8 46.0(6) . . ?
C86 Ag7 Ag10 137.8(6) . . ?
C86 Ag7 Ag12 114.5(7) . . ?
C86 Ag7 Ag13 123.2(7) . . ?
C86 Ag7 O9 102.8(13) . . ?
C86 Ag7 C77 165.2(12) . . ?
C86 Ag7 C87 28.4(7) . . ?
C87 Ag7 Ag4 70.3(5) . . ?
C87 Ag7 Ag8 72.2(4) . . ?
C87 Ag7 Ag10 161.9(5) . . ?
C87 Ag7 Ag12 125.2(6) . . ?
C87 Ag7 Ag13 132.2(6) . . ?
Ag4 Ag8 Ag7 63.38(6) . . ?
Ag4 Ag8 Ag9 64.75(6) . . ?
Ag6 Ag8 Ag4 65.59(6) . . ?
Ag6 Ag8 Ag7 99.16(7) . . ?
Ag6 Ag8 Ag9 126.66(8) . . ?
Ag7 Ag8 Ag9 74.91(7) . . ?
S4 Ag8 Ag4 152.39(15) . . ?
S4 Ag8 Ag6 112.00(17) . . ?
S4 Ag8 Ag7 140.25(17) . . ?
S4 Ag8 Ag9 103.06(15) . . ?
O1 Ag8 Ag4 75.0(3) . . ?
O1 Ag8 Ag6 97.6(4) . . ?
O1 Ag8 Ag7 122.5(4) . . ?
O1 Ag8 Ag9 51.5(4) . . ?
O1 Ag8 S4 78.3(4) . . ?
O1 Ag8 O4 87.0(5) . . ?
O4 Ag8 Ag4 107.3(4) . . ?
O4 Ag8 Ag6 169.9(4) . . ?
O4 Ag8 Ag7 70.9(4) . . ?
O4 Ag8 Ag9 50.4(4) . . ?
O4 Ag8 S4 77.7(4) . . ?
C86 Ag8 Ag4 54.1(7) . . ?
C86 Ag8 Ag6 52.0(8) . . ?
C86 Ag8 Ag7 47.6(8) . . ?
C86 Ag8 Ag9 108.4(8) . . ?
C86 Ag8 S4 147.9(8) . . ?
C86 Ag8 O1 127.2(8) . . ?
C86 Ag8 O4 118.2(9) . . ?
Ag3 Ag9 Ag4 58.43(5) . . ?
Ag3 Ag9 Ag8 88.21(7) . . ?
Ag3 Ag9 Ag10 160.37(8) . . ?
Ag3 Ag9 Ag11 85.12(6) . . ?
Ag3 Ag9 Ag12 99.19(9) . . ?
Ag8 Ag9 Ag4 54.83(5) . . ?
Ag8 Ag9 Ag10 89.42(7) . . ?
Ag8 Ag9 Ag11 159.18(8) . . ?
Ag8 Ag9 Ag12 94.11(8) . . ?
Ag10 Ag9 Ag4 104.87(7) . . ?
Ag11 Ag9 Ag4 105.33(7) . . ?
Ag11 Ag9 Ag10 90.29(7) . . ?
Ag11 Ag9 Ag12 67.64(7) . . ?
Ag12 Ag9 Ag4 59.23(7) . . ?
Ag12 Ag9 Ag10 61.56(8) . . ?
O1 Ag9 Ag3 52.9(3) . . ?
O1 Ag9 Ag4 67.8(3) . . ?
O1 Ag9 Ag8 48.3(3) . . ?
O1 Ag9 Ag10 134.3(4) . . ?
O1 Ag9 Ag11 135.4(4) . . ?
O1 Ag9 Ag12 126.9(3) . . ?
O2 Ag9 Ag3 52.4(4) . . ?
O2 Ag9 Ag4 105.1(3) . . ?
O2 Ag9 Ag8 137.1(4) . . ?
O2 Ag9 Ag10 133.5(4) . . ?
O2 Ag9 Ag11 47.7(4) . . ?
O2 Ag9 Ag12 107.0(3) . . ?
O2 Ag9 O1 90.1(5) . . ?
O2 Ag9 O4 151.3(5) . . ?
O3 Ag9 Ag3 136.3(4) . . ?
O3 Ag9 Ag4 137.4(3) . . ?
O3 Ag9 Ag8 135.3(4) . . ?
O3 Ag9 Ag10 48.0(4) . . ?
O3 Ag9 Ag11 53.2(4) . . ?
O3 Ag9 Ag12 78.2(3) . . ?
O3 Ag9 O1 154.5(5) . . ?
O3 Ag9 O2 86.3(5) . . ?
O3 Ag9 O4 86.0(6) . . ?
O4 Ag9 Ag3 136.7(4) . . ?
O4 Ag9 Ag4 99.3(4) . . ?
O4 Ag9 Ag8 51.3(4) . . ?
O4 Ag9 Ag10 50.4(4) . . ?
O4 Ag9 Ag11 138.1(4) . . ?
O4 Ag9 Ag12 98.4(4) . . ?
O4 Ag9 O1 85.2(5) . . ?
Ag7 Ag10 Ag9 71.42(6) . . ?
Ag7 Ag10 Ag12 50.90(8) . . ?
Ag7 Ag10 Ag13 60.69(19) . . ?
Ag9 Ag10 Ag12 58.77(7) . . ?
Ag9 Ag10 Ag13 65.90(19) . . ?
S3 Ag10 Ag7 139.37(19) . . ?
S3 Ag10 Ag9 100.93(16) . . ?
S3 Ag10 Ag12 156.12(17) . . ?
S3 Ag10 Ag13 153.6(3) . . ?
S3 Ag10 O4 77.3(4) . . ?
O3 Ag10 Ag7 115.2(4) . . ?
O3 Ag10 Ag9 48.0(4) . . ?
O3 Ag10 Ag12 76.3(4) . . ?
O3 Ag10 Ag13 73.8(4) . . ?
O3 Ag10 S3 80.5(4) . . ?
O3 Ag10 O4 84.5(5) . . ?
O3 Ag10 C78 134.6(8) . . ?
O4 Ag10 Ag7 67.9(3) . . ?
O4 Ag10 Ag9 48.6(4) . . ?
O4 Ag10 Ag12 94.7(4) . . ?
O4 Ag10 Ag13 105.7(4) . . ?
C77 Ag10 Ag7 45.5(10) . . ?
C77 Ag10 Ag9 97.6(8) . . ?
C77 Ag10 Ag12 42.2(9) . . ?
C77 Ag10 Ag13 41.6(10) . . ?
C77 Ag10 S3 161.1(9) . . ?
C77 Ag10 O3 115.1(11) . . ?
C77 Ag10 O4 113.2(11) . . ?
C77 Ag10 C78 27.3(9) . . ?
C78 Ag10 Ag7 61.8(7) . . ?
C78 Ag10 Ag9 124.6(5) . . ?
C78 Ag10 Ag12 68.9(5) . . ?
C78 Ag10 Ag13 66.2(6) . . ?
C78 Ag10 S3 133.8(6) . . ?
C78 Ag10 O4 125.8(8) . . ?
Ag2 Ag11 Ag9 67.81(6) . . ?
Ag2 Ag11 Ag13 57.1(2) . . ?
Ag9 Ag11 Ag13 65.53(18) . . ?
S2 Ag11 Ag2 152.05(16) . . ?
S2 Ag11 Ag9 102.10(16) . . ?
S2 Ag11 Ag13 144.3(3) . . ?
S2 Ag11 O3 76.8(4) . . ?
O2 Ag11 Ag2 74.0(3) . . ?
O2 Ag11 Ag9 49.5(4) . . ?
O2 Ag11 Ag13 109.4(4) . . ?
O2 Ag11 S2 79.8(4) . . ?
O2 Ag11 O3 83.9(5) . . ?
O3 Ag11 Ag2 109.4(4) . . ?
O3 Ag11 Ag9 48.3(4) . . ?
O3 Ag11 Ag13 70.3(4) . . ?
C71 Ag11 Ag2 46.4(8) . . ?
C71 Ag11 Ag9 94.8(10) . . ?
C71 Ag11 Ag13 37.5(10) . . ?
C71 Ag11 S2 159.7(9) . . ?
C71 Ag11 O2 120.1(9) . . ?
C71 Ag11 O3 107.3(10) . . ?
C71 Ag11 C72 30.0(9) . . ?
C72 Ag11 Ag2 76.4(5) . . ?
C72 Ag11 Ag9 110.7(7) . . ?
C72 Ag11 Ag13 45.2(7) . . ?
C72 Ag11 S2 130.7(5) . . ?
C72 Ag11 O2 149.3(6) . . ?
C72 Ag11 O3 98.5(8) . . ?
Ag2 Ag12 Ag4 57.59(7) . . ?
Ag2 Ag12 Ag6 55.47(7) . 2_655 ?
Ag2 Ag12 Ag9 70.31(7) . . ?
Ag2 Ag12 Ag10 128.07(11) . . ?
Ag4 Ag12 Ag6 97.11(10) . 2_655 ?
Ag4 Ag12 Ag9 61.03(6) . . ?
Ag4 Ag12 Ag10 104.81(10) . . ?
Ag7 Ag12 Ag2 120.24(11) . . ?
Ag7 Ag12 Ag4 62.96(8) . . ?
Ag7 Ag12 Ag6 141.60(13) . 2_655 ?
Ag7 Ag12 Ag9 77.06(9) . . ?
Ag7 Ag12 Ag10 62.43(9) . . ?
Ag9 Ag12 Ag6 123.82(10) . 2_655 ?
Ag9 Ag12 Ag10 59.68(7) . . ?
Ag10 Ag12 Ag6 154.50(11) . 2_655 ?
C71 Ag12 Ag2 49.9(8) . . ?
C71 Ag12 Ag4 107.5(8) . . ?
C71 Ag12 Ag6 42.8(8) . 2_655 ?
C71 Ag12 Ag7 167.9(8) . . ?
C71 Ag12 Ag9 91.9(8) . . ?
C71 Ag12 Ag10 116.3(8) . . ?
C77 Ag12 Ag2 168.4(10) . . ?
C77 Ag12 Ag4 115.2(11) . . ?
C77 Ag12 Ag6 136.1(10) . 2_655 ?
C77 Ag12 Ag7 52.4(11) . . ?
C77 Ag12 Ag9 98.3(9) . . ?
C77 Ag12 Ag10 42.0(9) . . ?
C77 Ag12 C71 135.6(14) . . ?
Ag2 Ag13 Ag6 55.1(2) . 2_655 ?
Ag2 Ag13 Ag7 99.7(3) . . ?
Ag2 Ag13 Ag10 119.1(3) . . ?
Ag2 Ag13 Ag11 56.61(19) . . ?
Ag6 Ag13 Ag7 127.1(4) 2_655 . ?
Ag6 Ag13 Ag10 171.4(4) 2_655 . ?
Ag6 Ag13 Ag11 85.7(3) 2_655 . ?
Ag7 Ag13 Ag10 57.9(2) . . ?
Ag7 Ag13 Ag11 120.8(3) . . ?
Ag10 Ag13 Ag11 85.7(3) . . ?
C71 Ag13 Ag2 46.2(9) . . ?
C71 Ag13 Ag6 45.1(9) . 2_655 ?
C71 Ag13 Ag7 145.3(10) . . ?
C71 Ag13 Ag10 126.5(10) . . ?
C71 Ag13 Ag11 41.3(9) . . ?
C71 Ag13 C72 29.9(10) . . ?
C71 Ag13 C77 165.2(15) . . ?
C72 Ag13 Ag2 75.3(6) . . ?
C72 Ag13 Ag6 62.6(7) . 2_655 ?
C72 Ag13 Ag7 164.1(9) . . ?
C72 Ag13 Ag10 110.9(8) . . ?
C72 Ag13 Ag11 43.9(7) . . ?
C77 Ag13 Ag2 142.5(11) . . ?
C77 Ag13 Ag6 146.5(10) . 2_655 ?
C77 Ag13 Ag7 43.8(10) . . ?
C77 Ag13 Ag10 42.0(9) . . ?
C77 Ag13 Ag11 127.5(10) . . ?
C77 Ag13 C72 136.8(13) . . ?
C22 S1 Ag3 101.1(7) . . ?
C36 S1 Ag3 102.0(5) . . ?
C36 S1 C22 103.2(10) . . ?
C32 S2 Ag11 98.0(5) . . ?
C56 S2 Ag11 103.5(7) . . ?
C56 S2 C32 100.4(10) . . ?
C16 S3 Ag10 102.4(5) . . ?
C16 S3 C52 103.5(10) . . ?
C52 S3 Ag10 99.8(8) . . ?
C12 S4 Ag8 100.1(5) . . ?
C12 S4 C26 100.7(10) . . ?
C26 S4 Ag8 101.3(8) . . ?
Ag8 O1 Ag3 123.2(5) . . ?
Ag8 O1 Ag9 80.2(5) . . ?
Ag9 O1 Ag3 75.3(4) . . ?
C21 O1 Ag3 117.1(13) . . ?
C21 O1 Ag8 119.2(13) . . ?
C21 O1 Ag9 123.8(13) . . ?
Ag9 O2 Ag3 76.7(4) . . ?
Ag11 O2 Ag3 120.6(5) . . ?
Ag11 O2 Ag9 82.8(5) . . ?
C31 O2 Ag3 120.3(10) . . ?
C31 O2 Ag9 125.2(11) . . ?
C31 O2 Ag11 117.1(10) . . ?
Ag9 O3 Ag10 84.0(5) . . ?
Ag9 O3 Ag11 78.5(5) . . ?
Ag10 O3 Ag11 130.1(6) . . ?
C51 O3 Ag9 128.2(14) . . ?
C51 O3 Ag10 117.6(14) . . ?
C51 O3 Ag11 109.9(14) . . ?
Ag8 O4 Ag10 126.4(6) . . ?
Ag9 O4 Ag8 78.3(5) . . ?
Ag9 O4 Ag10 81.0(5) . . ?
C11 O4 Ag8 116.8(11) . . ?
C11 O4 Ag9 128.2(11) . . ?
C11 O4 Ag10 114.9(11) . . ?
C95 O5 Ag6 116.6(14) . . ?
C95 O6 Ag5 133.7(15) . . ?
C01R O7 Ag5 122(4) . . ?
C01R O8 Ag5 110(4) . . ?
Ag7 O9 H9 131(3) . . ?
C97 O9 Ag7 117.1(17) . . ?
C97 O9 H9 110(3) . . ?
O7 C01R O7 107(3) 3_665 . ?
O7 C01R O7 107(3) 2_655 . ?
O7 C01R O7 107(3) 2_655 3_665 ?
O7 C01R C01U 112(3) 3_665 . ?
O7 C01R C01U 112(3) 2_655 . ?
O7 C01R C01U 112(3) . . ?
O8 C01R O8 99(4) . 2_655 ?
O8 C01R O8 99(4) . 3_665 ?
O8 C01R O8 99(4) 3_665 2_655 ?
O8 C01R C01U 118(3) 2_655 . ?
O8 C01R C01U 118(3) . . ?
O8 C01R C01U 118(3) 3_665 . ?
F00M C01U F00M 104(2) 2_655 . ?
F00M C01U F00M 104(2) 2_655 3_665 ?
F00M C01U F00M 104(2) 3_665 . ?
F00M C01U C01R 114.5(19) . . ?
F00M C01U C01R 114.5(19) 2_655 . ?
F00M C01U C01R 114.5(19) 3_665 . ?
C12 C11 O4 119.2(12) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 O4 120.8(12) . . ?
C11 C12 S4 125.3(8) . . ?
C11 C12 C13 120.0 . . ?
C13 C12 S4 114.6(8) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C17 127.3(12) . . ?
C15 C14 C17 112.3(12) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 S3 123.2(9) . . ?
C15 C16 S3 116.8(9) . . ?
C15 C16 C11 120.0 . . ?
C14 C17 C18 109.9(13) . . ?
C19 C17 C14 111.5(13) . . ?
C19 C17 C18 106.7(14) . . ?
C19 C17 C20 110.6(14) . . ?
C20 C17 C14 109.9(13) . . ?
C20 C17 C18 108.1(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 123(2) . . ?
O1 C21 C26 122.2(19) . . ?
C22 C21 C26 115.2(18) . . ?
C21 C22 S1 121.9(16) . . ?
C23 C22 S1 117.7(16) . . ?
C23 C22 C21 120(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 119(2) . . ?
C23 C24 C27 122.5(19) . . ?
C25 C24 C27 118(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 S4 118.5(15) . . ?
C25 C26 S4 117.3(18) . . ?
C25 C26 C21 124(2) . . ?
C28 C27 C24 110.4(18) . . ?
C29 C27 C24 113.0(19) . . ?
C29 C27 C28 111.9(17) . . ?
C29 C27 C30 110.8(19) . . ?
C30 C27 C24 102.6(17) . . ?
C30 C27 C28 107.7(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 C32 120.3(11) . . ?
O2 C31 C36 119.6(11) . . ?
C32 C31 C36 120.0 . . ?
C31 C32 S2 123.2(7) . . ?
C31 C32 C33 120.0 . . ?
C33 C32 S2 116.8(7) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C37 118.0(9) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 C37 122.0(9) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 S1 123.2(7) . . ?
C35 C36 S1 116.8(7) . . ?
C35 C36 C31 120.0 . . ?
C34 C37 C49 106.4(11) . . ?
C38 C37 C34 107.1(14) . . ?
C39 C37 C34 109.5(14) . . ?
C39 C37 C38 108.8(15) . . ?
C40 C37 C34 109.7(14) . . ?
C40 C37 C38 109.8(15) . . ?
C40 C37 C39 111.8(15) . . ?
C48 C37 C34 109.8(11) . . ?
C48 C37 C49 109.5(13) . . ?
C48 C37 C50 112.0(13) . . ?
C50 C37 C34 110.6(12) . . ?
C50 C37 C49 108.4(12) . . ?
O3 C51 C52 117(2) . . ?
C56 C51 O3 129(2) . . ?
C56 C51 C52 114(2) . . ?
C51 C52 S3 122.6(16) . . ?
C53 C52 S3 118(2) . . ?
C53 C52 C51 119(2) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121(2) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C55 120.5(17) . . ?
C53 C54 C57 122.7(18) . . ?
C55 C54 C57 116.8(16) . . ?
C54 C55 H55 121.8 . . ?
C56 C55 C54 116(2) . . ?
C56 C55 H55 121.8 . . ?
C51 C56 S2 119.8(19) . . ?
C51 C56 C55 129(2) . . ?
C55 C56 S2 111.4(19) . . ?
C58 C57 C54 109.2(13) . . ?
C58 C57 C59 110.7(14) . . ?
C58 C57 C60 109.7(14) . . ?
C59 C57 C54 108.5(13) . . ?
C59 C57 C60 109.8(14) . . ?
C60 C57 C54 108.8(13) . . ?
C68 C57 C54 108.2(13) . . ?
C69 C57 C54 109.5(13) . . ?
C69 C57 C68 110.6(14) . . ?
C69 C57 C70 110.1(14) . . ?
C70 C57 C54 108.1(13) . . ?
C70 C57 C68 110.4(14) . . ?
Ag2 C71 Ag6 80.5(10) . 2_655 ?
Ag2 C71 Ag11 86.1(11) . . ?
Ag2 C71 Ag12 75.6(11) . . ?
Ag6 C71 Ag12 92.6(12) 2_655 . ?
Ag11 C71 Ag6 159.4(16) . 2_655 ?
Ag11 C71 Ag12 99.2(14) . . ?
Ag13 C71 Ag2 91.2(14) . . ?
Ag13 C71 Ag6 94.8(13) . 2_655 ?
Ag13 C71 Ag11 101.1(15) . . ?
C72 C71 Ag2 164(3) . . ?
C72 C71 Ag6 115(3) . 2_655 ?
C72 C71 Ag11 78(2) . . ?
C72 C71 Ag12 104(3) . . ?
C72 C71 Ag13 89(2) . . ?
Ag11 C72 Ag13 90.9(10) . . ?
C71 C72 Ag11 72(2) . . ?
C71 C72 Ag13 61(2) . . ?
C71 C72 C73 169(3) . . ?
C73 C72 Ag11 119.0(15) . . ?
C73 C72 Ag13 112.8(15) . . ?
C74 C73 C72 106(2) . . ?
C74 C73 C75 111.3(15) . . ?
C74 C73 C76 109.5(14) . . ?
C75 C73 C72 109.7(14) . . ?
C75 C73 C76 109.9(14) . . ?
C76 C73 C72 110.7(15) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Ag10 C77 Ag7 90.3(14) . . ?
Ag10 C77 Ag12 95.8(12) . . ?
Ag12 C77 Ag7 76.6(10) . . ?
Ag13 C77 Ag7 94.1(12) . . ?
Ag13 C77 Ag10 96.4(13) . . ?
C78 C77 Ag7 117(3) . . ?
C78 C77 Ag10 90(3) . . ?
C78 C77 Ag12 165(4) . . ?
C78 C77 Ag13 148(4) . . ?
C77 C78 Ag10 62(2) . . ?
C77 C78 C79 171(3) . . ?
C79 C78 Ag10 126.9(14) . . ?
C78 C79 C80 109.0(15) . . ?
C78 C79 C85 108.2(15) . . ?
C81 C79 C78 110.3(15) . . ?
C81 C79 C85 109.4(15) . . ?
C82 C79 C78 109.9(15) . . ?
C82 C79 C80 109.3(15) . . ?
C82 C79 C84 110.8(15) . . ?
C83 C79 C78 110.1(15) . . ?
C83 C79 C81 109.2(15) . . ?
C83 C79 C85 109.6(15) . . ?
C84 C79 C78 109.4(15) . . ?
C84 C79 C80 108.5(15) . . ?
Ag6 C86 Ag4 83.5(8) . . ?
Ag7 C86 Ag4 84.4(10) . . ?
Ag7 C86 Ag6 163.3(11) . . ?
Ag8 C86 Ag4 78.8(7) . . ?
Ag8 C86 Ag6 80.0(9) . . ?
Ag8 C86 Ag7 86.3(10) . . ?
C87 C86 Ag4 128(2) . . ?
C87 C86 Ag6 107(2) . . ?
C87 C86 Ag7 89(2) . . ?
C87 C86 Ag8 152(2) . . ?
C86 C87 Ag7 62.5(18) . . ?
C86 C87 C88 177(2) . . ?
C88 C87 Ag7 119.4(12) . . ?
C87 C88 C89 107.8(13) . . ?
C87 C88 C92 107.8(13) . . ?
C87 C88 C94 109.5(13) . . ?
C90 C88 C87 110.5(13) . . ?
C90 C88 C92 109.1(14) . . ?
C90 C88 C94 111.4(14) . . ?
C91 C88 C87 108.9(13) . . ?
C91 C88 C89 110.1(14) . . ?
C93 C88 C87 109.0(13) . . ?
C93 C88 C89 109.9(14) . . ?
C93 C88 C91 111.1(14) . . ?
C94 C88 C92 108.4(14) . . ?
O5 C95 C96 114.0(12) . . ?
O6 C95 O5 130.1(13) . . ?
O6 C95 C96 115.8(13) . . ?
F17 C96 C95 109.9(13) . . ?
F18 C96 F17 108.0(15) . . ?
F18 C96 F64 110.6(16) . . ?
F18 C96 C95 113.8(13) . . ?
F64 C96 F17 106.8(16) . . ?
F64 C96 C95 107.6(12) . . ?
O9 C97 H97A 109.5 . . ?
O9 C97 H97B 109.5 . . ?
O9 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
_shelx_res_file
;
Ag34.res created by SHELXL-2014/7
TITL Ag34_a.res in R-3
REM Old TITL Ag34 in R-3 #148
REM SHELXT solution in R-3
REM R1 0.292, Rweak 0.008, Alpha 0.035, Orientation as input
REM Formula found by SHELXT: C161 O6 S12 F24 Ag34
CELL 1.54184 22.339888 22.339888 94.096702 90 90 120
ZERR 5.99994 0.001513 0.001513 0.004489 0 0 0
LATT 3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SFAC C H Ag F O S Sb
UNIT 1110 1350 204 108 138 72 6
EQIV $1 1+Y-X,1-X,+Z
DFIX 1.4 C01R O8
DFIX 1.4 C01R O7_$1
DFIX 1.4 C95 O5
DFIX 1.4 C95 O6
DFIX 2.5 O6 O5
DFIX 1.54 C88 C90
DFIX 1.54 C88 C92
DFIX 1.54 C88 C94
DFIX 1.54 C87 C88
DFIX 2.54 C87 C94
DFIX 2.54 C87 C92
DFIX 2.54 C90 C92
DFIX 2.54 C92 C94
DFIX 2.54 C94 C90
DFIX 2.54 C72 C76
DFIX 2.54 C72 C75
DFIX 2.54 C34 C40
DFIX 2.54 C34 C38
DFIX 2.54 C34 C39
DFIX 2.54 C40 C38
DFIX 2.54 C38 C39
DFIX 2.54 C39 C40
DFIX 1.54 C34 C37
DFIX 1.54 C37 C40
DFIX 1.54 C37 C38
DFIX 1.54 C37 C39
DFIX 1.54 C37 C48
DFIX 1.54 C37 C49
DFIX 1.54 C37 C50
DFIX 2.54 C50 C48
DFIX 2.54 C48 C49
DFIX 2.54 C49 C50
DFIX 2.54 C34 C50
DFIX 2.54 C34 C48
DFIX 2.54 C34 C49
DFIX 2.54 C14 C20
DFIX 2.54 C14 C18
DFIX 2.54 C14 C19
DFIX 2.54 C19 C20
DFIX 2.54 C20 C18
DFIX 2.54 C18 C19
DFIX 1.54 C14 C17
DFIX 1.54 C17 C18
DFIX 1.54 C17 C19
DFIX 2.43 O5 C96
DFIX 2.43 O6 C96
DFIX 1.23 O5 C95
DFIX 1.23 O6 C95
DFIX 2.3 O5 O6
DFIX 1.35 C96 F18
DFIX 1.35 C96 F17
DFIX 1.35 C96 F64
DFIX 1.54 C95 C96
DFIX 2.36 C95 F18
DFIX 2.36 C95 F64
DFIX 2.36 C95 F17
DFIX 2.2 F64 F18
DFIX 2.2 F18 F17
DFIX 2.2 F17 F64
DFIX 1.54 C78 C79
DFIX 1.54 C79 C83
DFIX 1.54 C79 C84
DFIX 1.54 C79 C85
DFIX 1.54 C79 C80
DFIX 1.54 C79 C81
DFIX 1.54 C79 C82
DFIX 2.51 C78 C83
DFIX 2.51 C78 C84
DFIX 2.51 C78 C85
DFIX 2.51 C78 C80
DFIX 2.51 C78 C81
DFIX 2.51 C78 C82
DFIX 2.51 C82 C84
DFIX 2.51 C84 C80
DFIX 2.51 C80 C82
DFIX 2.51 C81 C83
DFIX 2.51 C83 C85
DFIX 2.51 C85 C81
DFIX 1.54 C54 C57
DFIX 1.54 C57 C60
DFIX 1.54 C57 C70
DFIX 1.54 C57 C58
DFIX 1.54 C57 C68
DFIX 1.54 C57 C59
DFIX 1.54 C57 C69
DFIX 2.51 C54 C60
DFIX 2.51 C54 C70
DFIX 2.51 C54 C58
DFIX 2.51 C54 C68
DFIX 2.51 C54 C59
DFIX 2.51 C54 C69
DFIX 2.51 C69 C70
DFIX 2.51 C70 C68
DFIX 2.51 C68 C69
DFIX 2.51 C60 C58
DFIX 2.51 C60 C59
DFIX 2.51 C59 C58
DFIX 2.51 C87 C90
DFIX 2.51 C87 C89
DFIX 2.51 C87 C91
DFIX 2.51 C87 C93
DFIX 2.51 C89 C91
DFIX 2.51 C91 C93
DFIX 2.51 C93 C89
DFIX 1.54 C88 C89
DFIX 1.54 C88 C91
DFIX 1.54 C88 C93
DFIX 1.54 C73 C74
DFIX 1.54 C73 C76
DFIX 1.54 C73 C75
DFIX 1.54 C72 C73
DFIX 2.51 C75 C74
DFIX 2.51 C74 C76
DFIX 2.51 C76 C75
DFIX 1.43 O9 C97
DFIX 2.2 Ag7 O9
DFIX 3.1 C97 Ag7
DFIX 0.85 0.01 O9 H9
DFIX 3.325 H97a Ag7
DANG 1.884049 0.02 C97 H9
DANG 2.8989 0.02 Ag7 H9
FLAT O5 O6 C95 C96
FLAT Ag5 Ag6 O5 O6 C95 C96
SIMU 0.001 0.002 2 S1 S2 O2 C31 > C50
SIMU 0.001 0.002 2 Ag5 Ag6 F00M > F64 O5 > O8 C01R C01U C95 C96
SIMU 0.001 0.002 2 Ag7
SIMU 0.001 0.002 2 Ag4 Ag6 Ag7 C86 > C94
SIMU 0.001 0.002 2 Ag7 Ag10 Ag12 Ag13 C77 > C85
SIMU 0.001 0.002 2 S2 S3 O3 C51 > C70
SIMU 0.001 0.002 2 Ag2 Ag11 Ag13 C71 > C76
SIMU 0.001 0.002 2 S1 S4 O1 C21 > C30
SIMU 0.001 0.002 2 Ag7 Ag8 Ag10 O9 C97
SIMU 0.001 0.002 2 S3 S4 O4 C11 > C20
SIMU 0.001 0.002 2 Ag7 O9 C97
L.S. 4
PLAN 20
SIZE 0.07 0.2 0.35
BOND $H
LIST 6
fmap 2
acta
OMIT 0 120
REM
REM
REM
WGHT 0.200000
FVAR 0.28968
AG1 3 0.666667 0.333333 0.602498 10.33333 0.05423 0.05423 =
0.02082 0.00000 0.00000 0.02712
AG2 3 0.552308 0.210266 0.596329 11.00000 0.06424 0.06140 =
0.03666 0.00392 -0.00364 0.02753
AG3 3 0.588885 0.326693 0.578397 11.00000 0.06108 0.06634 =
0.02641 0.00131 -0.00178 0.03376
AG4 3 0.539285 0.320770 0.608551 11.00000 0.06474 0.07185 =
0.02973 0.00475 0.00435 0.03305
AG5 3 0.663769 0.406819 0.626406 11.00000 0.07450 0.06760 =
0.02811 -0.00235 0.00423 0.03484
AG6 3 0.571177 0.469439 0.615955 11.00000 0.09868 0.09558 =
0.04740 0.00818 0.01766 0.04940
AG7 3 0.390469 0.257350 0.619987 11.00000 0.09058 0.12278 =
0.06405 0.01319 0.02245 0.03812
AG8 3 0.452938 0.376015 0.599743 11.00000 0.10177 0.11501 =
0.03647 0.00452 0.00537 0.07175
AG9 3 0.435281 0.251499 0.582568 11.00000 0.08197 0.08627 =
0.06893 0.00682 0.01911 0.04204
AG10 3 0.288084 0.158758 0.596879 11.00000 0.08596 0.11573 =
0.06386 0.02706 0.01777 0.04785
AG11 3 0.442375 0.119312 0.575026 11.00000 0.06697 0.06767 =
0.04014 0.00671 -0.00607 0.02651
PART 1
AG12 3 0.425335 0.164285 0.609671 10.75000 0.09220 0.07821 =
0.05200 0.01622 0.01399 0.04162
PART 0
PART 2
AG13 3 0.407355 0.130345 0.608932 10.25000 0.09179 0.07911 =
0.05323 0.01561 0.01330 0.04198
PART 0
S1 6 0.593711 0.372123 0.552797 11.00000 0.08334 0.08443 =
0.03966 0.00457 -0.00260 0.04763
S2 6 0.393381 0.092982 0.550633 11.00000 0.08656 0.08926 =
0.04689 0.00524 -0.00697 0.04303
S3 6 0.211233 0.159493 0.578148 11.00000 0.08832 0.09691 =
0.05812 0.00671 -0.00374 0.04337
S4 6 0.417570 0.438156 0.582418 11.00000 0.08721 0.09176 =
0.04997 0.00556 -0.00194 0.04813
F00M 4 0.634026 0.364080 0.677179 11.00000 0.18969 0.18952 =
0.03461 -0.00162 0.00191 0.09520
F17 4 0.696457 0.657019 0.647903 11.00000 0.27713 0.16893 =
0.11220 -0.05679 0.00523 0.06520
F18 4 0.762018 0.617476 0.655515 11.00000 0.27553 0.16782 =
0.11052 -0.05704 0.00567 0.06647
F64 4 0.656448 0.574762 0.663531 11.00000 0.27579 0.16845 =
0.10946 -0.05725 0.00702 0.06575
O1 5 0.510981 0.375394 0.579286 11.00000 0.08530 0.08798 =
0.04426 0.00571 -0.00298 0.04842
O2 5 0.499424 0.229261 0.565104 11.00000 0.08502 0.08597 =
0.04169 0.00495 -0.00426 0.04456
O3 5 0.340972 0.140925 0.576652 11.00000 0.08701 0.09359 =
0.05305 0.00557 -0.00593 0.04271
O4 5 0.348802 0.281167 0.589086 11.00000 0.08701 0.09512 =
0.05485 0.00644 -0.00257 0.04667
O5 5 0.619307 0.547100 0.632546 11.00000 0.27617 0.16781 =
0.11064 -0.05752 0.00641 0.06609
O6 5 0.689198 0.499920 0.640021 11.00000 0.27607 0.16793 =
0.11059 -0.05789 0.00647 0.06630
PART 1
O7 5 0.656685 0.384868 0.650377 10.33333 0.18940 0.18937 =
0.03261 -0.00004 0.00003 0.09471
PART 0
PART 2
O8 5 0.713971 0.392468 0.648922 10.33333 0.18941 0.18937 =
0.03260 -0.00003 0.00001 0.09469
PART 0
O9 5 0.298417 0.268494 0.625929 11.00000 0.16297 0.38525 =
0.15016 -0.08640 0.05308 0.08598
H9 2 0.276033 0.260619 0.633683 11.00000 -1.50000
C01R 1 0.666667 0.333333 0.655884 10.33333 0.18941 0.18941 =
0.03271 0.00000 0.00000 0.09470
C01U 1 0.666667 0.333333 0.671233 10.33333 0.18947 0.18947 =
0.03308 0.00000 0.00000 0.09473
AFIX 66
C11 1 0.310501 0.299302 0.580188 11.00000 0.08744 0.09519 =
0.05483 0.00649 -0.00267 0.04635
C12 1 0.336232 0.368492 0.576811 11.00000 0.08755 0.09413 =
0.05326 0.00631 -0.00239 0.04704
C13 1 0.299494 0.387396 0.567709 11.00000 0.08811 0.09546 =
0.05508 0.00688 -0.00279 0.04638
AFIX 43
H13 2 0.316710 0.433689 0.565450 11.00000 -1.20000
AFIX 65
C14 1 0.237025 0.337109 0.561983 11.00000 0.08874 0.09668 =
0.05696 0.00724 -0.00318 0.04565
C15 1 0.211293 0.267918 0.565360 11.00000 0.08818 0.09648 =
0.05682 0.00702 -0.00316 0.04555
AFIX 43
H15 2 0.169497 0.234273 0.561529 11.00000 -1.20000
AFIX 65
C16 1 0.248030 0.249014 0.574462 11.00000 0.08795 0.09626 =
0.05658 0.00678 -0.00325 0.04511
AFIX 0
C17 1 0.193308 0.347026 0.550202 11.00000 0.08991 0.09794 =
0.05875 0.00779 -0.00377 0.04483
C18 1 0.194233 0.309256 0.536264 11.00000 0.09195 0.09964 =
0.06047 0.00808 -0.00411 0.04352
AFIX 137
H18A 2 0.228608 0.341987 0.529898 11.00000 -1.50000
H18B 2 0.149675 0.288818 0.531795 11.00000 -1.50000
H18C 2 0.204984 0.273798 0.538548 11.00000 -1.50000
AFIX 0
C19 1 0.117091 0.315212 0.554638 11.00000 0.09080 0.09892 =
0.06059 0.00826 -0.00414 0.04430
AFIX 137
H19A 2 0.101005 0.269869 0.558476 11.00000 -1.50000
H19B 2 0.089768 0.312022 0.546493 11.00000 -1.50000
H19C 2 0.112955 0.343898 0.561713 11.00000 -1.50000
AFIX 0
C20 1 0.224899 0.425115 0.546782 11.00000 0.09076 0.09875 =
0.06066 0.00837 -0.00500 0.04455
AFIX 137
H20A 2 0.241452 0.451472 0.555388 11.00000 -1.50000
H20B 2 0.190166 0.432876 0.542599 11.00000 -1.50000
H20C 2 0.262601 0.439248 0.540244 11.00000 -1.50000
AFIX 0
C21 1 0.509416 0.410759 0.567610 11.00000 0.08523 0.08796 =
0.04450 0.00545 -0.00283 0.04826
C22 1 0.547425 0.416735 0.554940 11.00000 0.08452 0.08661 =
0.04274 0.00510 -0.00285 0.04790
C23 1 0.545093 0.455791 0.543152 11.00000 0.08502 0.08745 =
0.04429 0.00528 -0.00325 0.04780
AFIX 43
H23 2 0.567267 0.456483 0.534737 11.00000 -1.20000
AFIX 0
C24 1 0.510657 0.492487 0.543986 11.00000 0.08534 0.08810 =
0.04578 0.00557 -0.00370 0.04808
C25 1 0.470987 0.485156 0.556428 11.00000 0.08555 0.08859 =
0.04635 0.00541 -0.00325 0.04842
AFIX 43
H25 2 0.445323 0.507446 0.556984 11.00000 -1.20000
AFIX 0
C26 1 0.470599 0.446265 0.567310 11.00000 0.08596 0.08944 =
0.04696 0.00548 -0.00270 0.04828
C27 1 0.503516 0.532364 0.530933 11.00000 0.08564 0.08846 =
0.04675 0.00582 -0.00437 0.04789
C28 1 0.549826 0.533464 0.518315 11.00000 0.08614 0.08876 =
0.04669 0.00552 -0.00402 0.04724
AFIX 137
H28A 2 0.589181 0.532090 0.522006 11.00000 -1.50000
H28B 2 0.565176 0.574975 0.512875 11.00000 -1.50000
H28C 2 0.523492 0.494000 0.512332 11.00000 -1.50000
AFIX 0
C29 1 0.429203 0.504730 0.526381 11.00000 0.08647 0.08969 =
0.04838 0.00669 -0.00525 0.04710
AFIX 137
H29A 2 0.428265 0.522033 0.517094 11.00000 -1.50000
H29B 2 0.406599 0.519505 0.533026 11.00000 -1.50000
H29C 2 0.405662 0.455145 0.526139 11.00000 -1.50000
AFIX 0
C30 1 0.535570 0.607865 0.536699 11.00000 0.08574 0.08798 =
0.04839 0.00610 -0.00533 0.04880
AFIX 137
H30A 2 0.581586 0.623329 0.540070 11.00000 -1.50000
H30B 2 0.507719 0.608872 0.544362 11.00000 -1.50000
H30C 2 0.537089 0.637754 0.529205 11.00000 -1.50000
AFIX 66
C31 1 0.493764 0.233973 0.550630 11.00000 0.08525 0.08638 =
0.04231 0.00484 -0.00459 0.04474
C32 1 0.449315 0.175800 0.542765 11.00000 0.08610 0.08769 =
0.04429 0.00482 -0.00561 0.04392
C33 1 0.445950 0.180372 0.528084 11.00000 0.08647 0.08747 =
0.04367 0.00441 -0.00516 0.04396
AFIX 43
H33 2 0.416210 0.141450 0.522823 11.00000 -1.20000
AFIX 65
C34 1 0.487033 0.243116 0.521268 11.00000 0.08673 0.08720 =
0.04316 0.00423 -0.00494 0.04413
C35 1 0.531483 0.301290 0.529132 11.00000 0.08574 0.08643 =
0.04225 0.00447 -0.00444 0.04490
AFIX 43
H35 2 0.558970 0.343271 0.524571 11.00000 -1.20000
AFIX 65
C36 1 0.534848 0.296720 0.543813 11.00000 0.08474 0.08568 =
0.04127 0.00466 -0.00386 0.04573
AFIX 0
C37 1 0.481174 0.245541 0.504577 11.00000 0.08786 0.08768 =
0.04348 0.00392 -0.00511 0.04358
PART 2
C38 1 0.542512 0.239336 0.498064 10.25000 0.08831 0.08782 =
0.04362 0.00370 -0.00503 0.04331
C39 1 0.412376 0.183251 0.499592 10.25000 0.08833 0.08800 =
0.04364 0.00382 -0.00538 0.04333
C40 1 0.487268 0.314287 0.500163 10.25000 0.08819 0.08781 =
0.04366 0.00394 -0.00536 0.04350
PART 0
PART 1
C48 1 0.494267 0.190898 0.497737 10.75000 0.08855 0.08808 =
0.04359 0.00347 -0.00509 0.04316
C49 1 0.404672 0.227932 0.501303 10.75000 0.08831 0.08811 =
0.04382 0.00396 -0.00568 0.04358
C50 1 0.530931 0.318427 0.498930 10.75000 0.08846 0.08774 =
0.04382 0.00381 -0.00501 0.04327
PART 0
C51 1 0.302997 0.120470 0.564072 11.00000 0.08739 0.09362 =
0.05324 0.00575 -0.00582 0.04271
C52 1 0.239199 0.128093 0.563407 11.00000 0.08799 0.09517 =
0.05564 0.00610 -0.00518 0.04277
C53 1 0.199399 0.108938 0.550815 11.00000 0.08838 0.09499 =
0.05528 0.00585 -0.00598 0.04214
AFIX 43
H53 2 0.160737 0.114237 0.550266 11.00000 -1.20000
AFIX 0
C54 1 0.216357 0.083409 0.539714 11.00000 0.08882 0.09457 =
0.05473 0.00556 -0.00659 0.04164
C55 1 0.277477 0.075387 0.540258 11.00000 0.08814 0.09333 =
0.05284 0.00550 -0.00661 0.04198
AFIX 43
H55 2 0.289562 0.056682 0.532709 11.00000 -1.20000
AFIX 0
C56 1 0.315340 0.096557 0.552287 11.00000 0.08735 0.09202 =
0.05095 0.00548 -0.00647 0.04259
C57 1 0.174071 0.061719 0.525733 11.00000 0.08980 0.09532 =
0.05574 0.00536 -0.00705 0.04098
PART 1
C58 1 0.154658 -0.012507 0.522076 10.50000 0.09006 0.09568 =
0.05611 0.00508 -0.00701 0.04086
C59 1 0.109065 0.067561 0.527858 10.50000 0.09021 0.09567 =
0.05617 0.00541 -0.00714 0.04056
C60 1 0.218729 0.110698 0.513758 10.50000 0.09028 0.09555 =
0.05615 0.00521 -0.00726 0.04081
PART 0
PART 2
C68 1 0.120038 -0.015471 0.526759 10.50000 0.09016 0.09568 =
0.05617 0.00522 -0.00695 0.04061
C69 1 0.138777 0.104822 0.523705 10.50000 0.09019 0.09562 =
0.05610 0.00546 -0.00730 0.04069
C70 1 0.223997 0.074572 0.513426 10.50000 0.09020 0.09562 =
0.05621 0.00507 -0.00724 0.04098
PART 0
C71 1 0.467379 0.102286 0.597156 11.00000 0.09834 0.11730 =
0.08831 0.01356 0.00154 0.02798
C72 1 0.417536 0.049046 0.594643 11.00000 0.09854 0.11770 =
0.08874 0.01355 0.00141 0.02773
C73 1 0.351158 -0.022776 0.594613 11.00000 0.09898 0.11811 =
0.08940 0.01338 0.00135 0.02742
C74 1 0.340102 -0.047183 0.609969 11.00000 0.10023 0.11923 =
0.09032 0.01366 0.00098 0.02662
AFIX 137
H74A 2 0.370018 -0.065230 0.612171 11.00000 -1.50000
H74B 2 0.292857 -0.082717 0.611284 11.00000 -1.50000
H74C 2 0.350449 -0.009012 0.616149 11.00000 -1.50000
AFIX 0
C75 1 0.361358 -0.072174 0.584931 11.00000 0.09953 0.11854 =
0.09070 0.01284 0.00175 0.02669
AFIX 137
H75A 2 0.375545 -0.051931 0.575666 11.00000 -1.50000
H75B 2 0.318661 -0.115186 0.584179 11.00000 -1.50000
H75C 2 0.396256 -0.080333 0.588886 11.00000 -1.50000
AFIX 0
C76 1 0.288891 -0.017193 0.589523 11.00000 0.09920 0.11830 =
0.08991 0.01252 0.00119 0.02729
AFIX 137
H76A 2 0.286040 0.017793 0.594909 11.00000 -1.50000
H76B 2 0.247335 -0.060785 0.590844 11.00000 -1.50000
H76C 2 0.294332 -0.005093 0.579630 11.00000 -1.50000
AFIX 0
C77 1 0.324291 0.143285 0.617311 11.00000 0.09107 0.15506 =
0.09879 0.02136 0.01787 0.03458
C78 1 0.269960 0.118319 0.621658 11.00000 0.09128 0.15518 =
0.09888 0.02137 0.01782 0.03438
C79 1 0.201340 0.084068 0.629886 11.00000 0.09149 0.15532 =
0.09898 0.02130 0.01793 0.03423
PART 1
C80 1 0.215828 0.107724 0.645645 10.50000 0.09175 0.15547 =
0.09907 0.02138 0.01817 0.03422
PART 0
PART 2
C81 1 0.205238 0.129608 0.642496 10.50000 0.09170 0.15544 =
0.09910 0.02132 0.01811 0.03437
PART 0
PART 1
C82 1 0.152102 0.105635 0.623462 10.50000 0.09147 0.15531 =
0.09906 0.02113 0.01805 0.03428
PART 0
PART 2
C83 1 0.141880 0.073172 0.620034 10.50000 0.09154 0.15540 =
0.09910 0.02116 0.01806 0.03421
PART 0
PART 1
C84 1 0.169468 0.005472 0.629407 10.50000 0.09161 0.15535 =
0.09911 0.02124 0.01786 0.03402
PART 0
PART 2
C85 1 0.188215 0.013561 0.635462 10.50000 0.09155 0.15533 =
0.09889 0.02131 0.01790 0.03397
PART 0
C86 1 0.477498 0.364626 0.621326 11.00000 0.10072 0.14123 =
0.04554 0.00465 0.02858 0.05648
C87 1 0.468602 0.363288 0.633776 11.00000 0.10091 0.14131 =
0.04562 0.00474 0.02854 0.05638
C88 1 0.460645 0.363150 0.650065 11.00000 0.10138 0.14152 =
0.04577 0.00462 0.02846 0.05600
PART 2
C89 1 0.526372 0.368723 0.656835 10.50000 0.10165 0.14163 =
0.04582 0.00462 0.02832 0.05585
PART 0
PART 1
C90 1 0.524670 0.424679 0.656746 10.50000 0.10158 0.14159 =
0.04579 0.00452 0.02832 0.05589
PART 0
PART 2
C91 1 0.453575 0.425460 0.654351 10.50000 0.10169 0.14172 =
0.04585 0.00442 0.02854 0.05577
PART 0
PART 1
C92 1 0.395273 0.369905 0.653334 10.50000 0.10165 0.14170 =
0.04578 0.00443 0.02869 0.05578
PART 0
PART 2
C93 1 0.397270 0.295648 0.654527 10.50000 0.10175 0.14169 =
0.04579 0.00444 0.02862 0.05573
PART 0
PART 1
C94 1 0.448313 0.293736 0.656161 10.50000 0.10162 0.14164 =
0.04579 0.00462 0.02848 0.05584
PART 0
C95 1 0.666373 0.543682 0.640438 11.00000 0.27611 0.16788 =
0.11059 -0.05756 0.00637 0.06615
C96 1 0.697505 0.599214 0.652137 11.00000 0.27612 0.16806 =
0.11065 -0.05729 0.00621 0.06605
C97 1 0.282170 0.308447 0.616825 11.00000 0.16305 0.38520 =
0.15000 -0.08653 0.05287 0.08603
AFIX 137
H97A 2 0.267257 0.285682 0.607799 11.00000 -1.50000
H97B 2 0.322372 0.353122 0.615512 11.00000 -1.50000
H97C 2 0.245813 0.313752 0.620963 11.00000 -1.50000
AFIX 0
HKLF 4
REM Ag34_a.res in R-3
REM R1 = 0.1228 for 7537 Fo > 4sig(Fo) and 0.1638 for all 13359 data
REM 917 parameters refined using 803 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 4.987, deepest hole -2.710, 1-sigma level 0.317
Q1 1 0.4853 0.1782 0.6014 11.00000 0.05 2.39
Q2 1 0.4213 0.3249 0.5974 11.00000 0.05 2.36
Q3 1 0.4889 0.2842 0.6053 11.00000 0.05 2.23
Q4 1 0.4031 0.2487 0.5750 11.00000 0.05 2.07
Q5 1 0.4667 0.1610 0.6097 11.00000 0.05 2.06
Q6 1 0.4056 0.2026 0.5784 11.00000 0.05 1.99
Q7 1 0.6338 0.2688 0.5992 11.00000 0.05 1.94
Q8 1 0.2540 0.1074 0.5930 11.00000 0.05 1.87
Q9 1 0.3824 0.2144 0.6181 11.00000 0.05 1.83
Q10 1 0.7223 0.4542 0.6302 11.00000 0.05 1.81
Q11 1 0.5155 0.2584 0.6049 11.00000 0.05 1.78
Q12 1 0.4922 0.3596 0.5954 11.00000 0.05 1.75
Q13 1 0.4532 0.3458 0.6283 11.00000 0.05 1.75
Q14 1 0.5948 0.2794 0.6011 11.00000 0.05 1.74
Q15 1 0.5013 0.3537 0.6036 11.00000 0.05 1.67
Q16 1 0.3842 0.4068 0.5815 11.00000 0.05 1.67
Q17 1 0.5659 0.2670 0.5757 11.00000 0.05 1.64
Q18 1 0.5224 0.2685 0.6104 11.00000 0.05 1.64
Q19 1 0.5409 0.3295 0.5828 11.00000 0.05 1.61
Q20 1 0.2179 0.3008 0.6205 11.00000 0.05 1.59
;
_shelx_res_checksum 54404
_olex2_date_sample_data_collection 2017-01-18
_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.003 0.000 3389 708 ' '
2 -0.006 0.368 0.148 122 39 ' '
3 0.035 0.707 0.186 123 36 ' '
4 0.000 0.000 0.183 8 1 ' '
5 -0.244 0.385 0.333 3383 707 ' '
6 0.000 0.000 0.369 7 1 ' '
7 0.040 0.339 0.481 122 42 ' '
8 -0.040 0.661 0.519 122 33 ' '
9 0.000 0.000 0.500 33 2 ' '
10 -0.068 -0.048 0.667 3383 708 ' '
11 0.000 0.000 0.631 7 1 ' '
12 -0.035 0.293 0.814 123 38 ' '
13 0.006 0.632 0.852 122 35 ' '
14 0.000 0.000 0.817 8 1 ' '
15 0.293 0.328 0.186 122 33 ' '
16 0.298 0.959 0.481 123 38 ' '
17 0.328 1.035 0.814 123 39 ' '
18 0.339 0.298 0.519 123 36 ' '
19 0.333 0.667 0.167 33 2 ' '
20 0.374 1.005 0.148 122 42 ' '
21 0.368 0.374 0.852 122 36 ' '
22 0.333 0.667 0.036 7 1 ' '
23 0.333 0.667 0.297 7 1 ' '
24 0.333 0.667 0.484 8 1 ' '
25 0.333 0.667 0.849 8 1 ' '
26 0.626 0.994 0.852 122 33 ' '
27 0.632 0.626 0.148 122 38 ' '
28 0.661 0.702 0.481 123 39 ' '
29 0.672 0.965 0.186 123 36 ' '
30 0.667 0.333 0.833 33 2 ' '
31 0.701 1.040 0.519 123 36 ' '
32 0.707 0.672 0.814 122 42 ' '
33 0.667 0.333 0.151 8 1 ' '
34 0.667 0.333 0.516 8 1 ' '
35 0.667 0.333 0.703 7 1 ' '
36 0.667 0.333 0.964 7 1 ' '
_platon_squeeze_details
;
;
#######################################################################
#
# 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_AuAg33
_database_code_depnum_ccdc_archive 'CCDC 1863293'
_audit_update_record
;
2018-08-22 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_audit_creation_date 2018-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number 2014/7
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety '1(C185 H144 Ag33 Au1 F12 O23 S12)'
_chemical_formula_sum 'C185 H225 Ag33 Au F18 O23 S12 Sb'
_chemical_formula_weight 7421.86
_chemical_melting_point ?
_chemical_oxdiff_formula 'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system trigonal
_space_group_IT_number 148
_space_group_name_H-M_alt 'R -3'
_space_group_name_Hall '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a 22.3959(16)
_cell_length_b 22.3959(16)
_cell_length_c 94.475(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 41038(7)
_cell_formula_units_Z 5.99994
_cell_measurement_reflns_used 3420
_cell_measurement_temperature 100.01(10)
_cell_measurement_theta_max 60.6890
_cell_measurement_theta_min 4.1340
_shelx_estimated_absorpt_T_max 0.247
_shelx_estimated_absorpt_T_min 0.060
_exptl_absorpt_coefficient_mu 21.527
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.12836
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour 'clear dark black'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_modifier dark
_exptl_crystal_colour_primary black
_exptl_crystal_density_diffrn 1.802
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 21324
_exptl_crystal_preparation ?
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.22
_exptl_crystal_size_min 0.09
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0937
_diffrn_reflns_av_unetI/netI 0.1106
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 23
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 80
_diffrn_reflns_limit_l_min -106
_diffrn_reflns_number 25371
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full 61.158
_diffrn_reflns_theta_max 61.158
_diffrn_reflns_theta_min 3.948
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100.01(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -117.00 -21.00 0.50 7.50 -- -40.75 -37.00 60.00 192
2 \w 37.00 174.00 0.50 25.00 -- 91.16 15.00-180.00 274
3 \w 17.00 99.00 0.50 25.00 -- 91.16 -46.00 -98.00 164
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0441062000
_diffrn_orient_matrix_UB_12 0.0110825000
_diffrn_orient_matrix_UB_13 -0.0133008000
_diffrn_orient_matrix_UB_21 -0.0596445000
_diffrn_orient_matrix_UB_22 -0.0655796000
_diffrn_orient_matrix_UB_23 -0.0066360000
_diffrn_orient_matrix_UB_31 -0.0283442000
_diffrn_orient_matrix_UB_32 0.0436024000
_diffrn_orient_matrix_UB_33 -0.0066928000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 8427
_reflns_number_total 13965
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 61.08
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution ?
_refine_diff_density_max 4.514
_refine_diff_density_min -2.191
_refine_diff_density_rms 0.257
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.948
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 935
_refine_ls_number_reflns 13965
_refine_ls_number_restraints 755
_refine_ls_R_factor_all 0.1258
_refine_ls_R_factor_gt 0.0979
_refine_ls_restrained_S_all 0.948
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1876P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2527
_refine_ls_wR_factor_ref 0.2866
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups, All O(H) groups
2. Restrained distances
C44-C47
1.54 with sigma of 0.02
C47-C58
1.54 with sigma of 0.02
C47-C48
1.54 with sigma of 0.02
C47-C59
1.54 with sigma of 0.02
C47-C49
1.54 with sigma of 0.02
C47-C60
1.54 with sigma of 0.02
C47-C50
1.54 with sigma of 0.02
C44-C58
2.51 with sigma of 0.02
C44-C48
2.51 with sigma of 0.02
C44-C59
2.51 with sigma of 0.02
C44-C49
2.51 with sigma of 0.02
C44-C60
2.51 with sigma of 0.02
C44-C50
2.51 with sigma of 0.02
C50-C48
2.51 with sigma of 0.02
C48-C49
2.51 with sigma of 0.02
C49-C50
2.51 with sigma of 0.02
C60-C58
2.51 with sigma of 0.02
C58-C59
2.51 with sigma of 0.02
C59-C60
2.51 with sigma of 0.02
C82-C87
2.51 with sigma of 0.02
C82-C88
2.51 with sigma of 0.02
C82-C89
2.51 with sigma of 0.02
C89-C87
2.51 with sigma of 0.02
C87-C88
2.51 with sigma of 0.02
C88-C89
2.51 with sigma of 0.02
C82-C83
1.54 with sigma of 0.02
C83-C87
1.54 with sigma of 0.02
C83-C88
1.54 with sigma of 0.02
C83-C89
1.54 with sigma of 0.02
C73-C76
1.54 with sigma of 0.02
C73-C77
1.54 with sigma of 0.02
C73-C74
1.54 with sigma of 0.02
C73-C78
1.54 with sigma of 0.02
C73-C75
1.54 with sigma of 0.02
C73-C79
1.54 with sigma of 0.02
C72-C73
1.54 with sigma of 0.02
C72-C75
2.51 with sigma of 0.02
C72-C79
2.51 with sigma of 0.02
C72-C76
2.51 with sigma of 0.02
C72-C77
2.51 with sigma of 0.02
C72-C74
2.51 with sigma of 0.02
C72-C78
2.51 with sigma of 0.02
C78-C79
2.51 with sigma of 0.02
C79-C77
2.51 with sigma of 0.02
C77-C78
2.51 with sigma of 0.02
C75-C76
2.51 with sigma of 0.02
C76-C74
2.51 with sigma of 0.02
C74-C75
2.51 with sigma of 0.02
C62-C66
2.51 with sigma of 0.02
C62-C64
2.51 with sigma of 0.02
C62-C65
2.51 with sigma of 0.02
C65-C66
2.51 with sigma of 0.02
C66-C64
2.51 with sigma of 0.02
C64-C65
2.51 with sigma of 0.02
C62-C63
1.54 with sigma of 0.02
C63-C66
1.54 with sigma of 0.02
C63-C64
1.54 with sigma of 0.02
C63-C65
1.54 with sigma of 0.02
C5-F7
1.35 with sigma of 0.02
C5-F3
1.35 with sigma of 0.02
C5-F5
1.35 with sigma of 0.02
C4-C5
1.54 with sigma of 0.02
C4-F7
2.36 with sigma of 0.02
C4-F3
2.36 with sigma of 0.02
C4-F5
2.36 with sigma of 0.02
F5-F7
2.2 with sigma of 0.02
F7-F3
2.2 with sigma of 0.02
F3-F5
2.2 with sigma of 0.02
O8-O6
2.25 with sigma of 0.02
C4-O8
1.3 with sigma of 0.02
C4-O6
1.3 with sigma of 0.02
C5-O6
2.46 with sigma of 0.02
C5-O8
2.46 with sigma of 0.02
F4-F6
2.2 with sigma of 0.02
F6-F2
2.2 with sigma of 0.02
F2-F4
2.2 with sigma of 0.02
C5-F2
1.35 with sigma of 0.02
C5-F6
1.35 with sigma of 0.02
C5-F4
1.35 with sigma of 0.02
C4-F4
2.36 with sigma of 0.02
C4-F6
2.36 with sigma of 0.02
C4-F2
2.36 with sigma of 0.02
C83-C85
1.54 with sigma of 0.02
C83-C84
1.54 with sigma of 0.02
C83-C86
1.54 with sigma of 0.02
C84-C85
2.51 with sigma of 0.02
C85-C86
2.51 with sigma of 0.02
C86-C84
2.51 with sigma of 0.02
C82-C84
2.51 with sigma of 0.02
C82-C85
2.51 with sigma of 0.02
C82-C86
2.51 with sigma of 0.02
Ag9-O5
2.2 with sigma of 0.02
O5-C6
1.43 with sigma of 0.02
C24-C27
1.54 with sigma of 0.02
C27-C30
1.54 with sigma of 0.02
C27-C28
1.54 with sigma of 0.02
C27-C29
1.54 with sigma of 0.02
C24-C30
2.51 with sigma of 0.02
C24-C28
2.51 with sigma of 0.02
C24-C29
2.51 with sigma of 0.02
C29-C30
2.51 with sigma of 0.02
C30-C28
2.51 with sigma of 0.02
C28-C29
2.51 with sigma of 0.02
C1-O10
1.3 with sigma of 0.02
C1-O9
1.3 with sigma of 0.02
H28A-C24
2.795 with sigma of 0.02
O5-H5
0.85 with sigma of 0.01
H6A-Ag9
3.577 with sigma of 0.02
C6-H5
1.921864 with sigma of 0.02
Ag9-H5
2.7349 with sigma of 0.02
3. Restrained planarity
Ag6, Ag7, O6, O8, C4, C5
with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O8 \\sim O9: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C1 \\sim C2 \\sim C4 \\sim C5 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15
\\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23
\\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31
\\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39
\\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47
\\sim C48 \\sim C49 \\sim C50 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62
\\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C71 \\sim C72 \\sim C73 \\sim C74
\\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C81 \\sim C82 \\sim C83
\\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Ag6 \\sim F1 \\sim O9 \\sim O10 \\sim C1 \\sim C2: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
Ag6 \\sim Ag7 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim O6
\\sim O8 \\sim C4 \\sim C5: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
O2 \\sim C31 \\sim C36 \\sim C32 \\sim C35 \\sim C33 \\sim C34 \\sim C37 \\sim
C40 \\sim C38 \\sim C39 \\sim S4 \\sim S1: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
Ag9 \\sim O5 \\sim C6: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
C6 \\sim O5 \\sim Ag9: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C58 \\sim C59 \\sim C60 \\sim C44 \\sim
C45 \\sim C46 \\sim C41 \\sim O1 \\sim C42 \\sim C43 \\sim S3 \\sim S4: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
Fixed Sof: F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) O9(0.33333)
O10(0.33333) C48(0.5) C49(0.5) C50(0.5) C58(0.5) C59(0.5) C60(0.5) C74(0.5)
C75(0.5) C76(0.5) C77(0.5) C78(0.5) C79(0.5) C84(0.5) C85(0.5) C86(0.5)
C87(0.5) C88(0.5) C89(0.5)
6.a Aromatic/amide H refined with riding coordinates:
C13(H13), C15(H15), C23(H23), C25(H25), C33(H33), C35(H35), C43(H43), C45(H45)
6.b Idealised Me refined as rotating group:
C6(H6A,H6B,H6C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,
H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C64(H64A,H64B,H64C),
C65(H65A,H65B,H65C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.6667 0.3333 0.56424(2) 0.0569(3) Uani 1 3 d S T P B .
Ag1 Ag 0.51398(8) 0.41314(8) 0.58505(2) 0.0804(4) Uani 1 1 d . . . . .
Ag2 Ag 0.65560(6) 0.54598(6) 0.59168(2) 0.0641(3) Uani 1 1 d . . . . .
Ag3 Ag 0.59513(6) 0.33870(6) 0.58833(2) 0.0561(3) Uani 1 1 d . . . . .
Ag4 Ag 0.67418(7) 0.45558(6) 0.57007(2) 0.0650(3) Uani 1 1 d . . . . .
Ag5 Ag 0.79322(7) 0.45003(7) 0.55825(2) 0.0666(3) Uani 1 1 d . . . . .
Ag6 Ag 0.66795(7) 0.40874(7) 0.54053(2) 0.0712(4) Uani 1 1 d . U . . .
Ag7 Ag 0.76392(9) 0.56603(9) 0.55099(2) 0.0893(5) Uani 1 1 d . U . . .
Ag8 Ag 0.88089(8) 0.59107(7) 0.56724(2) 0.0768(4) Uani 1 1 d . . . . .
Ag9 Ag 0.94774(13) 0.54003(13) 0.54739(2) 0.1310(8) Uani 1 1 d D U . . .
Ag10 Ag 0.91174(10) 0.40696(10) 0.55680(2) 0.1021(6) Uani 1 1 d . . . . .
Ag11 Ag 1.04302(9) 0.53715(9) 0.56975(2) 0.0944(5) Uani 1 1 d . . . . .
S1 S 0.3852(3) 0.5054(3) 0.58834(5) 0.0833(9) Uani 1 1 d . U . . .
S2 S 0.3124(2) 0.2282(3) 0.58451(4) 0.0749(12) Uani 1 1 d . . . . .
S3 S 0.5550(2) 0.2946(2) 0.61375(3) 0.0567(7) Uani 1 1 d . U . . .
S4 S 0.6331(2) 0.5728(2) 0.61592(4) 0.0677(7) Uani 1 1 d . U . . .
F1 F 0.6044(10) 0.3030(10) 0.48986(11) 0.153(4) Uani 1 1 d . U . . .
F2 F 0.5738(14) 0.548(2) 0.5139(3) 0.217(5) Uani 0.5 1 d D U . A 2
F3 F 0.637(3) 0.6192(17) 0.5171(3) 0.217(5) Uani 0.5 1 d D U . A 1
F4 F 0.6834(16) 0.6203(15) 0.5078(4) 0.217(5) Uani 0.5 1 d D U . A 2
F5 F 0.6771(17) 0.574(3) 0.5019(2) 0.217(5) Uani 0.5 1 d D U . A 1
F6 F 0.633(3) 0.513(2) 0.5016(2) 0.217(5) Uani 0.5 1 d D U . A 2
F7 F 0.5703(13) 0.5130(17) 0.5099(4) 0.217(5) Uani 0.5 1 d D U . A 1
O1 O 0.6052(6) 0.4372(5) 0.60154(9) 0.0608(11) Uani 1 1 d . U . . .
O2 O 0.5320(6) 0.5260(6) 0.59064(11) 0.0765(12) Uani 1 1 d . U . . .
O3 O 0.4003(7) 0.3846(7) 0.57809(12) 0.082(3) Uani 1 1 d . U . . .
O4 O 0.4709(6) 0.2923(6) 0.58800(8) 0.067(3) Uani 1 1 d . U . . .
O5 O 1.0282(13) 0.6542(11) 0.5442(3) 0.289(15) Uani 1 1 d D U . . .
H5 H 1.024(9) 0.669(5) 0.5362(14) 0.433 Uiso 1 1 d DR . . . .
O6 O 0.7113(8) 0.5873(12) 0.53277(15) 0.217(5) Uani 1 1 d D U . . .
O8 O 0.6454(10) 0.4739(11) 0.52693(17) 0.217(5) Uani 1 1 d D U . . .
O9 O 0.647(4) 0.373(4) 0.5164(5) 0.151(4) Uani 0.3333 1 d D U . B 1
O10 O 0.6082(19) 0.296(4) 0.5171(5) 0.151(4) Uani 0.3333 1 d D U . B 2
C1 C 0.6667 0.3333 0.5107(4) 0.151(4) Uani 1 3 d DS TU P . .
C2 C 0.6667 0.3333 0.4970(4) 0.152(4) Uani 1 3 d S TU P B .
C4 C 0.6649(10) 0.5374(12) 0.52533(16) 0.217(5) Uani 1 1 d D U . C 1
C5 C 0.6352(10) 0.5580(11) 0.51269(17) 0.217(5) Uani 1 1 d D U . . .
C6 C 1.0925(18) 0.707(2) 0.5509(4) 0.289(15) Uani 1 1 d D U . . .
H6A H 1.1123 0.6842 0.5562 0.433 Uiso 1 1 calc DGR . . . .
H6B H 1.0830 0.7347 0.5570 0.433 Uiso 1 1 calc GR . . . .
H6C H 1.1244 0.7349 0.5437 0.433 Uiso 1 1 calc GR . . . .
C11 C 0.4331(8) 0.2575(8) 0.59907(13) 0.058(3) Uani 1 1 d . U . . .
C12 C 0.4626(8) 0.2494(8) 0.61153(12) 0.054(3) Uani 1 1 d . U . . .
C13 C 0.4234(9) 0.2114(8) 0.62298(14) 0.060(3) Uani 1 1 d . U . . .
H13 H 0.4453 0.2081 0.6311 0.072 Uiso 1 1 calc R . . . .
C14 C 0.3534(9) 0.1787(9) 0.62256(14) 0.067(4) Uani 1 1 d . U . . .
C15 C 0.3208(10) 0.1802(9) 0.61062(15) 0.071(4) Uani 1 1 d . U . . .
H15 H 0.2731 0.1533 0.6099 0.085 Uiso 1 1 calc R . . . .
C16 C 0.3600(9) 0.2231(9) 0.59915(14) 0.066(4) Uani 1 1 d . U . . .
C17 C 0.3071(10) 0.1331(10) 0.63553(16) 0.080(5) Uani 1 1 d . U . . .
C18 C 0.3505(11) 0.1366(11) 0.64808(17) 0.084(5) Uani 1 1 d . U . . .
H18A H 0.3828 0.1225 0.6452 0.126 Uiso 1 1 calc GR . . . .
H18B H 0.3213 0.1064 0.6554 0.126 Uiso 1 1 calc GR . . . .
H18C H 0.3752 0.1830 0.6516 0.126 Uiso 1 1 calc GR . . . .
C19 C 0.2579(11) 0.1603(13) 0.6395(2) 0.099(6) Uani 1 1 d . U . . .
H19A H 0.2843 0.2092 0.6410 0.148 Uiso 1 1 calc GR . . . .
H19B H 0.2332 0.1379 0.6479 0.148 Uiso 1 1 calc GR . . . .
H19C H 0.2258 0.1507 0.6319 0.148 Uiso 1 1 calc GR . . . .
C20 C 0.2634(11) 0.0549(10) 0.6303(2) 0.091(6) Uani 1 1 d . U . . .
H20A H 0.2401 0.0531 0.6216 0.137 Uiso 1 1 calc GR . . . .
H20B H 0.2300 0.0277 0.6373 0.137 Uiso 1 1 calc GR . . . .
H20C H 0.2938 0.0369 0.6287 0.137 Uiso 1 1 calc GR . . . .
C21 C 0.3465(10) 0.3670(11) 0.58605(17) 0.074(4) Uani 1 1 d . U . . .
C22 C 0.3024(10) 0.2977(11) 0.59028(17) 0.080(4) Uani 1 1 d . U . . .
C23 C 0.2437(10) 0.2805(12) 0.59960(19) 0.088(5) Uani 1 1 d . U . . .
H23 H 0.2131 0.2343 0.6015 0.106 Uiso 1 1 calc R . . . .
C24 C 0.2318(9) 0.3301(11) 0.60569(17) 0.087(4) Uani 1 1 d D U . . .
C25 C 0.2761(11) 0.3980(13) 0.6012(2) 0.092(5) Uani 1 1 d . U . . .
H25 H 0.2684 0.4330 0.6043 0.111 Uiso 1 1 calc R . . . .
C26 C 0.3334(11) 0.4150(13) 0.5919(2) 0.094(5) Uani 1 1 d . U . . .
C27 C 0.1772(9) 0.3177(10) 0.61668(18) 0.116(6) Uani 1 1 d D U . . .
C28 C 0.1360(13) 0.2414(9) 0.6210(3) 0.161(13) Uani 1 1 d D U . . .
H28A H 0.1067 0.2148 0.6133 0.242 Uiso 1 1 calc DGR . . . .
H28B H 0.1082 0.2365 0.6291 0.242 Uiso 1 1 calc GR . . . .
H28C H 0.1672 0.2252 0.6232 0.242 Uiso 1 1 calc GR . . . .
C29 C 0.2123(13) 0.3574(14) 0.6308(2) 0.156(11) Uani 1 1 d D U . . .
H29A H 0.2615 0.3814 0.6296 0.234 Uiso 1 1 calc GR . . . .
H29B H 0.1994 0.3251 0.6384 0.234 Uiso 1 1 calc GR . . . .
H29C H 0.1975 0.3900 0.6328 0.234 Uiso 1 1 calc GR . . . .
C30 C 0.1288(12) 0.3430(14) 0.6116(3) 0.137(9) Uani 1 1 d D U . . .
H30A H 0.1555 0.3899 0.6084 0.205 Uiso 1 1 calc GR . . . .
H30B H 0.0994 0.3405 0.6192 0.205 Uiso 1 1 calc GR . . . .
H30C H 0.1011 0.3146 0.6039 0.205 Uiso 1 1 calc GR . . . .
C31 C 0.5110(10) 0.5432(10) 0.60156(18) 0.0766(10) Uani 1 1 d . U . . .
C32 C 0.4440(10) 0.5373(10) 0.60233(19) 0.0801(9) Uani 1 1 d . U . . .
C33 C 0.4234(11) 0.5585(10) 0.61457(18) 0.0804(11) Uani 1 1 d . U . . .
H33 H 0.3813 0.5572 0.6146 0.096 Uiso 1 1 calc R . . . .
C34 C 0.4653(10) 0.5816(10) 0.62669(19) 0.0806(11) Uani 1 1 d . U . . .
C35 C 0.5318(10) 0.5888(9) 0.62609(18) 0.0770(10) Uani 1 1 d . U . . .
H35 H 0.5609 0.6064 0.6339 0.092 Uiso 1 1 calc R . . . .
C36 C 0.5531(10) 0.5709(9) 0.61468(17) 0.0737(9) Uani 1 1 d . U . . .
C37 C 0.4403(11) 0.5994(10) 0.64093(19) 0.0841(13) Uani 1 1 d . U . . .
C38 C 0.3705(11) 0.5901(11) 0.6404(2) 0.088(2) Uani 1 1 d . U . . .
H38A H 0.3688 0.6196 0.6332 0.133 Uiso 1 1 calc GR . . . .
H38B H 0.3593 0.6019 0.6494 0.133 Uiso 1 1 calc GR . . . .
H38C H 0.3379 0.5429 0.6382 0.133 Uiso 1 1 calc GR . . . .
C39 C 0.4461(11) 0.5605(11) 0.6538(2) 0.088(2) Uani 1 1 d . U . . .
H39A H 0.4225 0.5119 0.6519 0.132 Uiso 1 1 calc GR . . . .
H39B H 0.4255 0.5690 0.6619 0.132 Uiso 1 1 calc GR . . . .
H39C H 0.4938 0.5762 0.6557 0.132 Uiso 1 1 calc GR . . . .
C40 C 0.4929(11) 0.6757(10) 0.6439(2) 0.088(2) Uani 1 1 d . U . . .
H40A H 0.5383 0.6816 0.6445 0.131 Uiso 1 1 calc GR . . . .
H40B H 0.4816 0.6895 0.6526 0.131 Uiso 1 1 calc GR . . . .
H40C H 0.4917 0.7037 0.6363 0.131 Uiso 1 1 calc GR . . . .
C41 C 0.5941(9) 0.4320(8) 0.61524(14) 0.0618(9) Uani 1 1 d . U . . .
C42 C 0.6048(9) 0.4907(9) 0.62385(15) 0.0648(8) Uani 1 1 d . U . . .
C43 C 0.5980(9) 0.4844(9) 0.63838(14) 0.0650(10) Uani 1 1 d . U . . .
H43 H 0.6084 0.5238 0.6435 0.078 Uiso 1 1 calc R . . . .
C44 C 0.5771(8) 0.4246(8) 0.64578(10) 0.0650(10) Uani 1 1 d D U . . .
C45 C 0.5630(9) 0.3662(9) 0.63753(14) 0.0626(10) Uani 1 1 d . U . . .
H45 H 0.5486 0.3241 0.6420 0.075 Uiso 1 1 calc R . . . .
C46 C 0.5703(8) 0.3703(8) 0.62276(13) 0.0602(8) Uani 1 1 d . U . . .
C47 C 0.5685(7) 0.4209(6) 0.66170(12) 0.0671(12) Uani 1 1 d D U . . .
C48 C 0.6307(11) 0.4814(11) 0.6690(2) 0.0675(18) Uani 0.5 1 d D U . D 1
C49 C 0.5028(11) 0.4247(16) 0.6653(2) 0.0683(17) Uani 0.5 1 d D U . D 1
C50 C 0.5589(16) 0.3517(10) 0.6673(2) 0.0680(18) Uani 0.5 1 d D U . D 1
C58 C 0.6396(10) 0.4555(14) 0.6691(2) 0.0678(18) Uani 0.5 1 d D U . D 2
C59 C 0.5324(15) 0.4634(14) 0.6659(2) 0.0684(18) Uani 0.5 1 d D U . D 2
C60 C 0.5230(14) 0.3482(9) 0.6671(2) 0.0684(17) Uani 0.5 1 d D U . D 2
C61 C 0.6954(11) 0.5641(9) 0.56918(15) 0.077(5) Uani 1 1 d . U . . .
C62 C 0.6981(11) 0.6151(8) 0.57137(17) 0.087(5) Uani 1 1 d D U . . .
C63 C 0.7057(10) 0.6868(9) 0.57157(18) 0.107(6) Uani 1 1 d D U . . .
C64 C 0.7073(16) 0.7096(13) 0.55624(19) 0.159(11) Uani 1 1 d D U . . .
H64A H 0.7524 0.7256 0.5523 0.238 Uiso 1 1 calc GR . . . .
H64B H 0.6967 0.7461 0.5560 0.238 Uiso 1 1 calc GR . . . .
H64C H 0.6739 0.6712 0.5508 0.238 Uiso 1 1 calc GR . . . .
C65 C 0.6419(10) 0.6838(12) 0.5788(3) 0.135(9) Uani 1 1 d D U . . .
H65A H 0.6499 0.6911 0.5888 0.202 Uiso 1 1 calc GR . . . .
H65B H 0.6020 0.6394 0.5772 0.202 Uiso 1 1 calc GR . . . .
H65C H 0.6343 0.7191 0.5749 0.202 Uiso 1 1 calc GR . . . .
C66 C 0.7696(10) 0.7348(11) 0.5800(3) 0.146(10) Uani 1 1 d D U . . .
H66A H 0.7653 0.7173 0.5895 0.218 Uiso 1 1 calc GR . . . .
H66B H 0.7742 0.7798 0.5804 0.218 Uiso 1 1 calc GR . . . .
H66C H 0.8095 0.7379 0.5756 0.218 Uiso 1 1 calc GR . . . .
C71 C 0.8585(11) 0.5572(12) 0.54536(17) 0.094(6) Uani 1 1 d . U . . .
C72 C 0.8626(11) 0.5600(11) 0.53340(12) 0.098(6) Uani 1 1 d D U . . .
C73 C 0.8738(10) 0.5667(10) 0.51736(15) 0.128(8) Uani 1 1 d D U . . .
C74 C 0.9348(19) 0.559(3) 0.5131(3) 0.130(15) Uani 0.5 1 d D U . E 1
C75 C 0.8072(17) 0.509(2) 0.5104(3) 0.146(17) Uani 0.5 1 d D U . E 1
C76 C 0.884(3) 0.6375(16) 0.5128(3) 0.145(17) Uani 0.5 1 d D U . E 1
C77 C 0.9361(19) 0.6384(16) 0.5141(3) 0.140(16) Uani 0.5 1 d D U . E 2
C78 C 0.892(3) 0.511(2) 0.5125(3) 0.127(14) Uani 0.5 1 d D U . E 2
C79 C 0.8097(15) 0.557(3) 0.5097(3) 0.131(15) Uani 0.5 1 d D U . E 2
C81 C 1.0061(15) 0.4849(16) 0.5493(2) 0.127(8) Uani 1 1 d . U . . .
C82 C 1.0644(12) 0.5075(16) 0.5450(2) 0.146(8) Uani 1 1 d D U . . .
C83 C 1.1366(12) 0.5247(14) 0.5398(2) 0.199(11) Uani 1 1 d D U . . .
C84 C 1.160(3) 0.580(3) 0.5281(5) 0.209(19) Uani 0.5 1 d D U . F 2
C85 C 1.1871(19) 0.549(4) 0.5521(4) 0.21(2) Uani 0.5 1 d D U . F 2
C86 C 1.131(2) 0.458(2) 0.5333(6) 0.176(17) Uani 0.5 1 d D U . F 2
C87 C 1.133(2) 0.501(3) 0.5247(4) 0.206(19) Uani 0.5 1 d D U . F 1
C88 C 1.187(2) 0.6028(17) 0.5412(6) 0.200(19) Uani 0.5 1 d D U . F 1
C89 C 1.163(3) 0.487(3) 0.5498(6) 0.200(19) Uani 0.5 1 d D U . F 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.0734(5) 0.0734(5) 0.0237(4) 0.000 0.000 0.0367(2)
Ag1 0.0821(9) 0.0808(9) 0.0744(7) 0.0065(6) -0.0169(6) 0.0378(7)
Ag2 0.0764(8) 0.0709(7) 0.0456(5) 0.0093(5) 0.0108(5) 0.0373(6)
Ag3 0.0690(7) 0.0705(7) 0.0295(4) 0.0017(4) 0.0019(4) 0.0355(6)
Ag4 0.0891(9) 0.0738(8) 0.0365(5) 0.0074(4) 0.0081(5) 0.0441(7)
Ag5 0.0804(8) 0.0798(8) 0.0356(5) 0.0015(5) 0.0062(5) 0.0370(7)
Ag6 0.0955(9) 0.0904(9) 0.0301(5) 0.0084(5) 0.0055(5) 0.0482(7)
Ag7 0.1071(11) 0.1147(12) 0.0527(6) 0.0215(6) 0.0149(6) 0.0605(10)
Ag8 0.0976(10) 0.0798(8) 0.0432(5) 0.0077(5) 0.0076(5) 0.0370(7)
Ag9 0.1587(19) 0.185(2) 0.0750(9) 0.0361(11) 0.0500(10) 0.1048(17)
Ag10 0.1201(13) 0.1203(13) 0.0589(7) -0.0017(7) 0.0223(7) 0.0550(11)
Ag11 0.1005(11) 0.1011(11) 0.0753(8) 0.0004(7) 0.0266(7) 0.0456(9)
S1 0.0855(18) 0.0817(18) 0.0794(16) 0.0050(15) 0.0042(15) 0.0393(15)
S2 0.059(2) 0.097(3) 0.0499(18) -0.0002(19) -0.0091(16) 0.026(2)
S3 0.0728(16) 0.0653(15) 0.0356(11) 0.0025(11) 0.0020(11) 0.0373(13)
S4 0.0792(15) 0.0708(14) 0.0550(11) 0.0006(11) 0.0080(11) 0.0389(12)
F1 0.203(7) 0.204(7) 0.051(5) 0.000(2) -0.002(2) 0.101(4)
F2 0.250(8) 0.270(9) 0.147(7) 0.104(7) -0.020(6) 0.143(7)
F3 0.250(8) 0.270(9) 0.147(7) 0.104(7) -0.020(6) 0.143(7)
F4 0.250(8) 0.270(9) 0.147(7) 0.104(7) -0.020(6) 0.143(7)
F5 0.250(8) 0.270(9) 0.147(7) 0.104(7) -0.020(6) 0.142(7)
F6 0.250(8) 0.270(9) 0.147(7) 0.104(7) -0.020(6) 0.142(7)
F7 0.250(8) 0.270(9) 0.147(7) 0.104(7) -0.020(6) 0.142(7)
O1 0.0761(18) 0.0668(18) 0.0419(15) 0.0009(15) 0.0057(15) 0.0375(16)
O2 0.0832(19) 0.0766(19) 0.0687(17) 0.0020(17) 0.0071(17) 0.0392(17)
O3 0.075(8) 0.108(10) 0.074(7) 0.008(7) 0.006(6) 0.054(8)
O4 0.072(7) 0.091(8) 0.023(4) 0.005(4) 0.000(4) 0.029(6)
O5 0.17(2) 0.49(4) 0.21(2) 0.16(2) 0.057(18) 0.17(3)
O6 0.250(8) 0.270(9) 0.147(6) 0.104(7) -0.021(6) 0.143(7)
O8 0.250(8) 0.270(9) 0.148(6) 0.104(7) -0.021(6) 0.143(7)
O9 0.203(7) 0.203(7) 0.049(5) 0.0000(8) 0.0000(8) 0.101(3)
O10 0.203(7) 0.203(7) 0.049(5) 0.0001(8) 0.0000(8) 0.101(3)
C1 0.203(7) 0.203(7) 0.049(5) 0.000 0.000 0.101(3)
C2 0.203(7) 0.203(7) 0.049(5) 0.000 0.000 0.101(3)
C4 0.250(8) 0.270(9) 0.147(6) 0.104(7) -0.021(6) 0.143(7)
C5 0.250(8) 0.270(9) 0.147(6) 0.104(7) -0.020(6) 0.143(7)
C6 0.17(2) 0.49(4) 0.21(2) 0.16(2) 0.057(18) 0.17(3)
C11 0.074(8) 0.064(8) 0.033(6) -0.005(5) -0.010(6) 0.031(7)
C12 0.060(7) 0.064(8) 0.027(5) 0.000(5) 0.007(5) 0.023(6)
C13 0.075(8) 0.061(8) 0.047(6) -0.003(6) 0.005(6) 0.036(7)
C14 0.082(8) 0.073(8) 0.043(6) -0.002(6) 0.006(6) 0.037(7)
C15 0.084(9) 0.074(9) 0.047(7) 0.001(6) -0.009(7) 0.034(7)
C16 0.078(9) 0.068(8) 0.048(6) -0.004(6) -0.011(6) 0.033(7)
C17 0.086(10) 0.087(10) 0.055(7) 0.019(7) 0.026(7) 0.035(8)
C18 0.100(13) 0.100(13) 0.057(8) 0.028(9) 0.021(9) 0.053(11)
C19 0.090(13) 0.131(17) 0.080(11) 0.027(11) 0.049(10) 0.060(12)
C20 0.090(13) 0.086(13) 0.079(11) 0.009(9) 0.026(10) 0.030(11)
C21 0.077(9) 0.100(11) 0.060(8) 0.005(8) -0.002(7) 0.056(8)
C22 0.079(9) 0.109(11) 0.061(8) 0.010(8) -0.019(7) 0.055(9)
C23 0.069(9) 0.120(12) 0.075(9) 0.029(9) -0.003(7) 0.047(9)
C24 0.080(9) 0.113(11) 0.090(9) 0.021(8) 0.006(8) 0.065(8)
C25 0.089(10) 0.118(12) 0.096(10) 0.016(9) 0.001(8) 0.072(9)
C26 0.086(10) 0.119(12) 0.074(9) 0.011(9) 0.000(8) 0.050(10)
C27 0.109(12) 0.150(14) 0.111(12) 0.019(11) 0.037(10) 0.081(11)
C28 0.14(2) 0.13(2) 0.14(2) 0.009(18) 0.060(18) 0.022(18)
C29 0.13(2) 0.20(3) 0.125(18) 0.011(19) 0.034(17) 0.07(2)
C30 0.13(2) 0.15(2) 0.144(19) 0.028(17) 0.054(16) 0.083(17)
C31 0.0831(17) 0.0768(17) 0.0690(14) 0.0020(14) 0.0070(14) 0.0392(15)
C32 0.0845(17) 0.0792(17) 0.0741(14) 0.0030(14) 0.0062(14) 0.0390(15)
C33 0.0849(18) 0.0793(18) 0.0736(16) 0.0017(15) 0.0071(15) 0.0384(16)
C34 0.0853(18) 0.0792(18) 0.0728(15) 0.0005(15) 0.0081(15) 0.0378(16)
C35 0.0835(17) 0.0769(17) 0.0684(15) 0.0008(14) 0.0080(14) 0.0385(15)
C36 0.0818(16) 0.0748(15) 0.0641(13) 0.0011(12) 0.0078(13) 0.0389(14)
C37 0.087(2) 0.082(2) 0.0758(18) -0.0005(17) 0.0085(18) 0.0364(18)
C38 0.090(3) 0.084(3) 0.080(3) -0.001(3) 0.008(3) 0.035(3)
C39 0.090(3) 0.084(3) 0.079(3) -0.002(3) 0.009(3) 0.035(3)
C40 0.089(3) 0.084(3) 0.078(3) -0.001(3) 0.009(3) 0.035(3)
C41 0.0762(16) 0.0676(15) 0.0433(12) 0.0010(12) 0.0055(12) 0.0373(14)
C42 0.0777(15) 0.0694(15) 0.0483(12) 0.0009(12) 0.0067(12) 0.0375(13)
C43 0.0777(17) 0.0697(16) 0.0467(14) 0.0009(13) 0.0063(13) 0.0362(15)
C44 0.0776(17) 0.0700(17) 0.0451(14) 0.0008(13) 0.0059(14) 0.0352(15)
C45 0.0763(17) 0.0686(17) 0.0426(14) 0.0011(13) 0.0052(13) 0.0358(15)
C46 0.0750(16) 0.0671(15) 0.0402(12) 0.0014(12) 0.0043(12) 0.0369(13)
C47 0.0789(19) 0.0713(19) 0.0458(16) 0.0004(16) 0.0064(16) 0.0335(17)
C48 0.079(3) 0.072(3) 0.046(2) 0.000(2) 0.006(2) 0.033(2)
C49 0.080(2) 0.072(2) 0.046(2) 0.000(2) 0.007(2) 0.033(2)
C50 0.079(3) 0.072(2) 0.046(2) 0.000(2) 0.006(2) 0.033(2)
C58 0.079(3) 0.072(3) 0.046(2) 0.000(2) 0.006(2) 0.033(2)
C59 0.080(3) 0.072(2) 0.047(2) 0.000(2) 0.007(2) 0.033(2)
C60 0.079(2) 0.072(2) 0.046(2) 0.000(2) 0.007(2) 0.032(2)
C61 0.118(13) 0.074(10) 0.045(7) 0.019(7) 0.036(8) 0.054(10)
C62 0.133(13) 0.071(10) 0.071(8) 0.017(8) 0.038(9) 0.060(10)
C63 0.142(14) 0.087(11) 0.098(11) 0.029(9) 0.029(10) 0.062(11)
C64 0.21(3) 0.13(2) 0.124(18) 0.037(16) 0.036(19) 0.08(2)
C65 0.13(2) 0.085(15) 0.17(2) -0.034(15) -0.002(17) 0.041(15)
C66 0.117(19) 0.112(19) 0.20(3) 0.002(19) 0.013(19) 0.055(16)
C71 0.089(12) 0.123(14) 0.046(8) 0.016(8) 0.011(8) 0.034(11)
C72 0.113(12) 0.123(13) 0.050(8) -0.009(8) 0.013(8) 0.054(10)
C73 0.143(15) 0.150(15) 0.046(8) 0.001(9) 0.021(9) 0.039(13)
C74 0.13(2) 0.16(3) 0.053(15) -0.001(19) 0.021(18) 0.04(2)
C75 0.16(2) 0.17(3) 0.052(16) 0.01(2) 0.011(18) 0.04(2)
C76 0.16(3) 0.15(2) 0.060(16) 0.035(18) 0.00(2) 0.03(2)
C77 0.15(3) 0.16(2) 0.035(13) 0.013(16) 0.031(17) 0.01(2)
C78 0.15(2) 0.16(3) 0.061(16) -0.009(19) 0.015(19) 0.07(2)
C79 0.14(2) 0.15(3) 0.049(15) 0.013(19) 0.024(16) 0.04(2)
C81 0.147(18) 0.19(2) 0.079(11) -0.035(12) 0.034(11) 0.115(16)
C82 0.148(17) 0.22(2) 0.093(12) -0.042(13) 0.040(11) 0.108(16)
C83 0.169(19) 0.26(2) 0.146(16) -0.030(16) 0.042(15) 0.088(19)
C84 0.18(3) 0.27(3) 0.16(3) -0.03(3) 0.06(3) 0.09(3)
C85 0.18(3) 0.26(3) 0.16(3) -0.04(3) 0.03(3) 0.09(3)
C86 0.15(3) 0.27(3) 0.13(2) -0.03(2) 0.06(2) 0.12(3)
C87 0.16(3) 0.28(3) 0.16(3) -0.04(3) 0.06(2) 0.10(3)
C88 0.17(3) 0.26(3) 0.14(2) -0.03(3) 0.07(2) 0.08(3)
C89 0.17(3) 0.26(3) 0.16(3) -0.01(3) 0.03(2) 0.10(3)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Ag3 2.8201(11) . ?
Au1 Ag3 2.8203(11) 3_665 ?
Au1 Ag3 2.8203(11) 2_655 ?
Au1 Ag4 2.7141(12) 3_665 ?
Au1 Ag4 2.7141(12) . ?
Au1 Ag4 2.7141(13) 2_655 ?
Au1 Ag5 2.7885(13) 3_665 ?
Au1 Ag5 2.7885(13) 2_655 ?
Au1 Ag5 2.7885(13) . ?
Au1 Ag6 2.7966(12) . ?
Au1 Ag6 2.7968(12) 2_655 ?
Au1 Ag6 2.7968(12) 3_665 ?
Ag1 Ag2 3.141(2) . ?
Ag1 Ag3 3.0346(18) . ?
Ag1 Ag5 3.2824(19) 2_655 ?
Ag1 Ag8 3.082(2) 2_655 ?
Ag1 Ag10 3.291(2) 2_655 ?
Ag1 Ag11 3.176(2) 2_655 ?
Ag1 O1 2.405(10) . ?
Ag1 O2 2.410(12) . ?
Ag1 O3 2.387(12) . ?
Ag1 O4 2.391(12) . ?
Ag2 Ag4 3.0466(16) . ?
Ag2 S4 2.483(4) . ?
Ag2 O1 2.307(10) . ?
Ag2 O2 2.575(13) . ?
Ag2 C61 2.261(13) . ?
Ag2 C62 2.347(15) . ?
Ag3 Ag3 2.8846(19) 3_665 ?
Ag3 Ag3 2.8846(19) 2_655 ?
Ag3 Ag4 2.8857(15) . ?
Ag3 Ag4 2.9062(15) 2_655 ?
Ag3 Ag5 3.0344(13) 2_655 ?
Ag3 S3 2.581(3) . ?
Ag3 O1 2.446(10) . ?
Ag3 O4 2.436(11) . ?
Ag4 Ag3 2.9063(15) 3_665 ?
Ag4 Ag5 2.8840(18) 2_655 ?
Ag4 Ag5 2.9496(17) . ?
Ag4 Ag6 2.9598(14) . ?
Ag4 Ag7 2.9046(18) . ?
Ag4 Ag10 2.844(2) 2_655 ?
Ag4 C61 2.233(18) . ?
Ag5 Ag1 3.2826(19) 3_665 ?
Ag5 Ag3 3.0348(13) 3_665 ?
Ag5 Ag4 2.8840(18) 3_665 ?
Ag5 Ag6 2.8393(17) 3_665 ?
Ag5 Ag6 2.9891(18) . ?
Ag5 Ag7 3.059(2) . ?
Ag5 Ag8 2.8900(19) . ?
Ag5 Ag9 3.181(3) . ?
Ag5 Ag10 3.249(2) . ?
Ag5 C71 2.42(2) . ?
Ag6 Ag5 2.8390(17) 2_655 ?
Ag6 Ag6 2.901(2) 2_655 ?
Ag6 Ag6 2.901(2) 3_665 ?
Ag6 Ag7 3.230(2) . ?
Ag6 O8 2.184(16) . ?
Ag6 O9 2.38(4) . ?
Ag6 O10 2.33(4) 3_665 ?
Ag7 Ag8 2.840(2) . ?
Ag7 O6 2.267(16) . ?
Ag7 C61 2.290(15) . ?
Ag7 C71 2.29(2) . ?
Ag8 Ag1 3.081(2) 3_665 ?
Ag8 Ag9 2.963(2) . ?
Ag8 S2 2.502(4) 3_665 ?
Ag8 O3 2.451(14) 3_665 ?
Ag8 O4 2.386(9) 3_665 ?
Ag8 C71 2.173(18) . ?
Ag9 Ag10 2.814(3) . ?
Ag9 Ag11 3.026(3) . ?
Ag9 O5 2.295(19) . ?
Ag9 C71 2.22(2) . ?
Ag9 C72 2.54(2) . ?
Ag9 C81 2.21(3) . ?
Ag10 Ag1 3.291(2) 3_665 ?
Ag10 Ag4 2.844(2) 3_665 ?
Ag10 Ag11 3.173(3) . ?
Ag10 C61 2.31(2) 3_665 ?
Ag10 C81 2.08(3) . ?
Ag11 Ag1 3.177(2) 3_665 ?
Ag11 S1 2.468(5) 3_665 ?
Ag11 O2 2.408(12) 3_665 ?
Ag11 O3 2.481(14) 3_665 ?
Ag11 C81 2.20(2) . ?
Ag11 C82 2.543(18) . ?
S1 Ag11 2.468(5) 2_655 ?
S1 C26 1.79(3) . ?
S1 C32 1.75(2) . ?
S2 Ag8 2.502(4) 2_655 ?
S2 C16 1.785(15) . ?
S2 C22 1.77(2) . ?
S3 C12 1.805(15) . ?
S3 C46 1.772(16) . ?
S4 C36 1.78(2) . ?
S4 C42 1.783(17) . ?
F1 C2 1.38(2) . ?
F2 C5 1.284(16) . ?
F3 C5 1.410(17) . ?
F4 C5 1.348(17) . ?
F5 C5 1.313(16) . ?
F6 C5 1.431(17) . ?
F7 C5 1.315(16) . ?
O1 C41 1.312(16) . ?
O2 Ag11 2.408(12) 2_655 ?
O2 C31 1.27(2) . ?
O3 Ag8 2.451(13) 2_655 ?
O3 Ag11 2.481(14) 2_655 ?
O3 C21 1.30(2) . ?
O4 Ag8 2.387(9) 2_655 ?
O4 C11 1.326(18) . ?
O5 H5 0.852(10) . ?
O5 C6 1.468(19) . ?
O6 C4 1.288(16) . ?
O8 C4 1.272(16) . ?
O9 C1 1.29(2) . ?
O10 Ag6 2.33(4) 2_655 ?
O10 C1 1.29(2) . ?
C1 O9 1.29(2) 2_655 ?
C1 O9 1.29(2) 3_665 ?
C1 O10 1.29(2) 2_655 ?
C1 O10 1.29(2) 3_665 ?
C1 C2 1.30(5) . ?
C2 F1 1.38(2) 2_655 ?
C2 F1 1.38(2) 3_665 ?
C4 C5 1.546(13) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 C12 1.406(19) . ?
C11 C16 1.42(2) . ?
C12 C13 1.39(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.36(2) . ?
C14 C15 1.35(2) . ?
C14 C17 1.60(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.42(2) . ?
C17 C18 1.51(3) . ?
C17 C19 1.55(3) . ?
C17 C20 1.60(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.42(3) . ?
C21 C26 1.36(3) . ?
C22 C23 1.46(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.39(3) . ?
C24 C25 1.40(3) . ?
C24 C27 1.520(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.44(3) . ?
C27 C28 1.538(17) . ?
C27 C29 1.575(17) . ?
C27 C30 1.530(16) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.44(3) . ?
C31 C36 1.49(3) . ?
C32 C33 1.41(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.40(3) . ?
C34 C35 1.42(3) . ?
C34 C37 1.58(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.32(2) . ?
C37 C38 1.47(3) . ?
C37 C39 1.54(3) . ?
C37 C40 1.54(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.46(2) . ?
C41 C46 1.40(2) . ?
C42 C43 1.38(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.37(2) . ?
C44 C45 1.42(2) . ?
C44 C47 1.513(12) . ?
C45 H45 0.9300 . ?
C45 C46 1.403(19) . ?
C47 C48 1.537(15) . ?
C47 C49 1.554(15) . ?
C47 C50 1.546(15) . ?
C47 C58 1.548(15) . ?
C47 C59 1.577(15) . ?
C47 C60 1.514(15) . ?
C61 Ag10 2.31(2) 2_655 ?
C61 C62 1.13(2) . ?
C62 C63 1.528(15) . ?
C63 C64 1.530(16) . ?
C63 C65 1.556(16) . ?
C63 C66 1.518(16) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C71 C72 1.133(19) . ?
C72 C73 1.531(14) . ?
C73 C74 1.516(17) . ?
C73 C75 1.552(17) . ?
C73 C76 1.542(17) . ?
C73 C77 1.542(17) . ?
C73 C78 1.554(17) . ?
C73 C79 1.519(17) . ?
C81 C82 1.21(3) . ?
C82 C83 1.545(16) . ?
C83 C84 1.535(18) . ?
C83 C85 1.524(17) . ?
C83 C86 1.550(18) . ?
C83 C87 1.508(17) . ?
C83 C88 1.541(18) . ?
C83 C89 1.559(18) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag3 Au1 Ag3 61.52(4) . 2_655 ?
Ag3 Au1 Ag3 61.52(4) . 3_665 ?
Ag3 Au1 Ag3 61.51(4) 2_655 3_665 ?
Ag4 Au1 Ag3 62.82(3) . . ?
Ag4 Au1 Ag3 63.32(3) 3_665 2_655 ?
Ag4 Au1 Ag3 63.32(3) 2_655 . ?
Ag4 Au1 Ag3 63.32(3) . 3_665 ?
Ag4 Au1 Ag3 114.48(4) . 2_655 ?
Ag4 Au1 Ag3 62.83(3) 2_655 2_655 ?
Ag4 Au1 Ag3 114.49(4) 2_655 3_665 ?
Ag4 Au1 Ag3 114.49(4) 3_665 . ?
Ag4 Au1 Ag3 62.83(3) 3_665 3_665 ?
Ag4 Au1 Ag4 115.992(16) 2_655 . ?
Ag4 Au1 Ag4 115.993(16) 3_665 2_655 ?
Ag4 Au1 Ag4 115.991(17) 3_665 . ?
Ag4 Au1 Ag5 179.15(4) 3_665 2_655 ?
Ag4 Au1 Ag5 63.20(4) 2_655 3_665 ?
Ag4 Au1 Ag5 179.15(4) . 3_665 ?
Ag4 Au1 Ag5 64.81(4) 3_665 3_665 ?
Ag4 Au1 Ag5 63.20(4) 3_665 . ?
Ag4 Au1 Ag5 179.15(4) 2_655 . ?
Ag4 Au1 Ag5 64.81(4) 2_655 2_655 ?
Ag4 Au1 Ag5 63.20(4) . 2_655 ?
Ag4 Au1 Ag5 64.81(4) . . ?
Ag4 Au1 Ag6 115.80(4) . 3_665 ?
Ag4 Au1 Ag6 64.95(3) . . ?
Ag4 Au1 Ag6 118.41(4) 2_655 3_665 ?
Ag4 Au1 Ag6 115.79(4) 3_665 2_655 ?
Ag4 Au1 Ag6 118.41(4) 3_665 . ?
Ag4 Au1 Ag6 64.95(3) 2_655 2_655 ?
Ag4 Au1 Ag6 118.41(4) . 2_655 ?
Ag4 Au1 Ag6 64.95(3) 3_665 3_665 ?
Ag4 Au1 Ag6 115.79(4) 2_655 . ?
Ag5 Au1 Ag3 116.68(4) 3_665 . ?
Ag5 Au1 Ag3 117.16(4) 2_655 2_655 ?
Ag5 Au1 Ag3 65.51(3) . 3_665 ?
Ag5 Au1 Ag3 117.17(4) . . ?
Ag5 Au1 Ag3 117.16(3) 3_665 3_665 ?
Ag5 Au1 Ag3 65.51(3) 2_655 . ?
Ag5 Au1 Ag3 116.68(4) 2_655 3_665 ?
Ag5 Au1 Ag3 65.51(3) 3_665 2_655 ?
Ag5 Au1 Ag3 116.68(4) . 2_655 ?
Ag5 Au1 Ag5 115.994(16) . 2_655 ?
Ag5 Au1 Ag5 115.996(16) 3_665 . ?
Ag5 Au1 Ag5 115.996(16) 3_665 2_655 ?
Ag5 Au1 Ag6 61.11(4) . 3_665 ?
Ag5 Au1 Ag6 64.71(4) 3_665 3_665 ?
Ag5 Au1 Ag6 61.10(4) 2_655 . ?
Ag5 Au1 Ag6 115.02(4) 2_655 3_665 ?
Ag5 Au1 Ag6 64.71(4) . . ?
Ag5 Au1 Ag6 61.10(4) 3_665 2_655 ?
Ag5 Au1 Ag6 64.72(4) 2_655 2_655 ?
Ag5 Au1 Ag6 115.02(4) . 2_655 ?
Ag5 Au1 Ag6 115.03(4) 3_665 . ?
Ag6 Au1 Ag3 178.27(4) 3_665 . ?
Ag6 Au1 Ag3 178.27(4) 2_655 3_665 ?
Ag6 Au1 Ag3 118.97(4) . 3_665 ?
Ag6 Au1 Ag3 178.27(4) . 2_655 ?
Ag6 Au1 Ag3 118.97(4) 2_655 . ?
Ag6 Au1 Ag3 118.97(3) 3_665 2_655 ?
Ag6 Au1 Ag3 117.08(3) 3_665 3_665 ?
Ag6 Au1 Ag3 117.08(3) 2_655 2_655 ?
Ag6 Au1 Ag3 117.07(3) . . ?
Ag6 Au1 Ag6 62.47(4) 3_665 2_655 ?
Ag6 Au1 Ag6 62.47(4) . 3_665 ?
Ag6 Au1 Ag6 62.47(4) . 2_655 ?
Ag2 Ag1 Ag5 103.49(5) . 2_655 ?
Ag2 Ag1 Ag10 66.26(5) . 2_655 ?
Ag2 Ag1 Ag11 89.70(5) . 2_655 ?
Ag3 Ag1 Ag2 84.34(5) . . ?
Ag3 Ag1 Ag5 57.26(4) . 2_655 ?
Ag3 Ag1 Ag8 87.82(5) . 2_655 ?
Ag3 Ag1 Ag10 98.17(6) . 2_655 ?
Ag3 Ag1 Ag11 156.40(6) . 2_655 ?
Ag5 Ag1 Ag10 59.24(5) 2_655 2_655 ?
Ag8 Ag1 Ag2 156.15(6) 2_655 . ?
Ag8 Ag1 Ag5 53.91(4) 2_655 2_655 ?
Ag8 Ag1 Ag10 92.75(5) 2_655 2_655 ?
Ag8 Ag1 Ag11 88.53(5) 2_655 2_655 ?
Ag11 Ag1 Ag5 102.48(5) 2_655 2_655 ?
Ag11 Ag1 Ag10 58.73(5) 2_655 2_655 ?
O1 Ag1 Ag2 46.9(3) . . ?
O1 Ag1 Ag3 51.9(2) . . ?
O1 Ag1 Ag5 102.9(2) . 2_655 ?
O1 Ag1 Ag8 137.5(3) . 2_655 ?
O1 Ag1 Ag10 104.7(2) . 2_655 ?
O1 Ag1 Ag11 133.7(3) . 2_655 ?
O1 Ag1 O2 86.8(4) . . ?
O2 Ag1 Ag2 53.3(3) . . ?
O2 Ag1 Ag3 136.2(3) . . ?
O2 Ag1 Ag5 135.8(3) . 2_655 ?
O2 Ag1 Ag8 135.4(3) . 2_655 ?
O2 Ag1 Ag10 76.6(3) . 2_655 ?
O2 Ag1 Ag11 48.7(3) . 2_655 ?
O3 Ag1 Ag2 138.2(3) . . ?
O3 Ag1 Ag3 137.1(3) . . ?
O3 Ag1 Ag5 98.3(3) . 2_655 ?
O3 Ag1 Ag8 51.4(3) . 2_655 ?
O3 Ag1 Ag10 96.5(3) . 2_655 ?
O3 Ag1 Ag11 50.6(3) . 2_655 ?
O3 Ag1 O1 155.6(4) . . ?
O3 Ag1 O2 86.4(5) . . ?
O3 Ag1 O4 87.5(4) . . ?
O4 Ag1 Ag2 133.9(3) . . ?
O4 Ag1 Ag3 51.7(3) . . ?
O4 Ag1 Ag5 66.8(2) . 2_655 ?
O4 Ag1 Ag8 49.8(2) . 2_655 ?
O4 Ag1 Ag10 126.0(2) . 2_655 ?
O4 Ag1 Ag11 136.0(3) . 2_655 ?
O4 Ag1 O1 89.7(3) . . ?
O4 Ag1 O2 157.2(4) . . ?
Ag4 Ag2 Ag1 69.25(5) . . ?
S4 Ag2 Ag1 100.52(12) . . ?
S4 Ag2 Ag4 152.97(11) . . ?
S4 Ag2 O2 75.3(3) . . ?
O1 Ag2 Ag1 49.5(3) . . ?
O1 Ag2 Ag4 74.1(2) . . ?
O1 Ag2 S4 80.3(2) . . ?
O1 Ag2 O2 85.1(4) . . ?
O1 Ag2 C62 148.1(4) . . ?
O2 Ag2 Ag1 48.6(3) . . ?
O2 Ag2 Ag4 110.5(3) . . ?
C61 Ag2 Ag1 95.9(5) . . ?
C61 Ag2 Ag4 46.9(5) . . ?
C61 Ag2 S4 158.9(5) . . ?
C61 Ag2 O1 120.7(5) . . ?
C61 Ag2 O2 106.7(6) . . ?
C61 Ag2 C62 28.3(5) . . ?
C62 Ag2 Ag1 110.2(5) . . ?
C62 Ag2 Ag4 75.2(3) . . ?
C62 Ag2 S4 131.2(4) . . ?
C62 Ag2 O2 97.4(6) . . ?
Au1 Ag3 Ag1 116.74(4) . . ?
Au1 Ag3 Ag3 59.246(18) . 2_655 ?
Au1 Ag3 Ag3 59.246(18) . 3_665 ?
Au1 Ag3 Ag4 56.79(3) . . ?
Au1 Ag3 Ag4 56.56(3) . 2_655 ?
Au1 Ag3 Ag5 56.74(3) . 2_655 ?
Ag1 Ag3 Ag5 65.48(4) . 2_655 ?
Ag3 Ag3 Ag1 172.30(5) 2_655 . ?
Ag3 Ag3 Ag1 124.80(7) 3_665 . ?
Ag3 Ag3 Ag3 60.0 3_665 2_655 ?
Ag3 Ag3 Ag4 106.99(4) 3_665 2_655 ?
Ag3 Ag3 Ag4 107.54(4) 2_655 . ?
Ag3 Ag3 Ag4 59.78(4) 2_655 2_655 ?
Ag3 Ag3 Ag4 60.49(4) 3_665 . ?
Ag3 Ag3 Ag5 107.90(3) 2_655 2_655 ?
Ag3 Ag3 Ag5 107.50(3) 3_665 2_655 ?
Ag4 Ag3 Ag1 112.55(5) 2_655 . ?
Ag4 Ag3 Ag1 72.84(5) . . ?
Ag4 Ag3 Ag4 105.26(5) . 2_655 ?
Ag4 Ag3 Ag5 59.49(4) 2_655 2_655 ?
Ag4 Ag3 Ag5 58.24(4) . 2_655 ?
S3 Ag3 Au1 146.19(10) . . ?
S3 Ag3 Ag1 96.66(9) . . ?
S3 Ag3 Ag3 106.72(9) . 3_665 ?
S3 Ag3 Ag3 86.96(9) . 2_655 ?
S3 Ag3 Ag4 147.31(10) . . ?
S3 Ag3 Ag4 107.33(9) . 2_655 ?
S3 Ag3 Ag5 145.68(10) . 2_655 ?
O1 Ag3 Au1 130.7(2) . . ?
O1 Ag3 Ag1 50.7(2) . . ?
O1 Ag3 Ag3 88.5(3) . 3_665 ?
O1 Ag3 Ag3 137.0(3) . 2_655 ?
O1 Ag3 Ag4 75.4(2) . . ?
O1 Ag3 Ag4 162.7(3) . 2_655 ?
O1 Ag3 Ag5 109.2(2) . 2_655 ?
O1 Ag3 S3 74.2(2) . . ?
O4 Ag3 Au1 121.6(2) . . ?
O4 Ag3 Ag1 50.4(3) . . ?
O4 Ag3 Ag3 124.8(3) . 2_655 ?
O4 Ag3 Ag3 175.2(3) . 3_665 ?
O4 Ag3 Ag4 115.5(2) . . ?
O4 Ag3 Ag4 76.3(3) . 2_655 ?
O4 Ag3 Ag5 70.94(18) . 2_655 ?
O4 Ag3 S3 75.2(2) . . ?
O4 Ag3 O1 87.8(4) . . ?
Au1 Ag4 Ag2 147.79(4) . . ?
Au1 Ag4 Ag3 60.12(3) . 3_665 ?
Au1 Ag4 Ag3 60.39(3) . . ?
Au1 Ag4 Ag5 58.81(3) . . ?
Au1 Ag4 Ag5 59.66(4) . 2_655 ?
Au1 Ag4 Ag6 58.87(4) . . ?
Au1 Ag4 Ag7 113.62(5) . . ?
Au1 Ag4 Ag10 124.89(6) . 2_655 ?
Ag3 Ag4 Ag2 98.01(4) 3_665 . ?
Ag3 Ag4 Ag2 88.66(4) . . ?
Ag3 Ag4 Ag3 59.74(5) . 3_665 ?
Ag3 Ag4 Ag5 110.21(5) . . ?
Ag3 Ag4 Ag5 62.42(4) 3_665 . ?
Ag3 Ag4 Ag6 110.08(5) . . ?
Ag3 Ag4 Ag6 111.16(5) 3_665 . ?
Ag3 Ag4 Ag7 173.20(6) . . ?
Ag5 Ag4 Ag2 135.09(6) . . ?
Ag5 Ag4 Ag2 116.53(5) 2_655 . ?
Ag5 Ag4 Ag3 63.46(4) 2_655 . ?
Ag5 Ag4 Ag3 111.08(5) 2_655 3_665 ?
Ag5 Ag4 Ag5 108.33(6) 2_655 . ?
Ag5 Ag4 Ag6 58.11(4) 2_655 . ?
Ag5 Ag4 Ag6 60.77(4) . . ?
Ag5 Ag4 Ag7 117.24(5) 2_655 . ?
Ag6 Ag4 Ag2 150.38(5) . . ?
Ag7 Ag4 Ag2 96.67(5) . . ?
Ag7 Ag4 Ag3 115.07(6) . 3_665 ?
Ag7 Ag4 Ag5 62.99(5) . . ?
Ag7 Ag4 Ag6 66.84(4) . . ?
Ag10 Ag4 Ag2 73.24(5) 2_655 . ?
Ag10 Ag4 Ag3 113.19(6) 2_655 . ?
Ag10 Ag4 Ag3 169.43(5) 2_655 3_665 ?
Ag10 Ag4 Ag5 127.99(5) 2_655 . ?
Ag10 Ag4 Ag5 69.10(6) 2_655 2_655 ?
Ag10 Ag4 Ag6 78.22(5) 2_655 . ?
Ag10 Ag4 Ag7 72.58(5) 2_655 . ?
C61 Ag4 Au1 164.3(4) . . ?
C61 Ag4 Ag2 47.7(3) . . ?
C61 Ag4 Ag3 135.2(4) . . ?
C61 Ag4 Ag3 125.7(5) . 3_665 ?
C61 Ag4 Ag5 109.1(5) . . ?
C61 Ag4 Ag5 121.5(6) . 2_655 ?
C61 Ag4 Ag6 107.3(4) . . ?
C61 Ag4 Ag7 50.9(4) . . ?
C61 Ag4 Ag10 52.5(6) . 2_655 ?
Au1 Ag5 Ag1 110.18(4) . 3_665 ?
Au1 Ag5 Ag3 57.75(3) . 3_665 ?
Au1 Ag5 Ag4 57.14(3) . 3_665 ?
Au1 Ag5 Ag4 56.37(3) . . ?
Au1 Ag5 Ag6 57.77(4) . . ?
Au1 Ag5 Ag6 59.59(4) . 3_665 ?
Au1 Ag5 Ag7 107.00(5) . . ?
Au1 Ag5 Ag8 141.40(5) . . ?
Au1 Ag5 Ag9 158.96(7) . . ?
Au1 Ag5 Ag10 109.19(5) . . ?
Ag3 Ag5 Ag1 57.26(3) 3_665 3_665 ?
Ag3 Ag5 Ag7 107.14(5) 3_665 . ?
Ag3 Ag5 Ag9 127.92(6) 3_665 . ?
Ag3 Ag5 Ag10 99.10(5) 3_665 . ?
Ag4 Ag5 Ag1 69.20(4) 3_665 3_665 ?
Ag4 Ag5 Ag1 104.79(4) . 3_665 ?
Ag4 Ag5 Ag3 58.09(3) . 3_665 ?
Ag4 Ag5 Ag3 58.30(3) 3_665 3_665 ?
Ag4 Ag5 Ag4 104.19(5) 3_665 . ?
Ag4 Ag5 Ag6 59.78(4) . . ?
Ag4 Ag5 Ag6 107.40(5) 3_665 . ?
Ag4 Ag5 Ag7 161.97(6) 3_665 . ?
Ag4 Ag5 Ag7 57.78(4) . . ?
Ag4 Ag5 Ag8 128.68(5) 3_665 . ?
Ag4 Ag5 Ag9 144.62(7) . . ?
Ag4 Ag5 Ag9 106.39(6) 3_665 . ?
Ag4 Ag5 Ag10 156.68(5) . . ?
Ag4 Ag5 Ag10 54.87(4) 3_665 . ?
Ag6 Ag5 Ag1 126.52(6) 3_665 3_665 ?
Ag6 Ag5 Ag1 163.60(5) . 3_665 ?
Ag6 Ag5 Ag3 106.89(5) . 3_665 ?
Ag6 Ag5 Ag3 109.27(5) 3_665 3_665 ?
Ag6 Ag5 Ag4 107.49(5) 3_665 . ?
Ag6 Ag5 Ag4 62.28(4) 3_665 3_665 ?
Ag6 Ag5 Ag6 59.63(6) 3_665 . ?
Ag6 Ag5 Ag7 64.55(5) . . ?
Ag6 Ag5 Ag7 119.58(5) 3_665 . ?
Ag6 Ag5 Ag8 158.32(5) 3_665 . ?
Ag6 Ag5 Ag9 124.81(5) . . ?
Ag6 Ag5 Ag9 102.25(6) 3_665 . ?
Ag6 Ag5 Ag10 73.62(5) 3_665 . ?
Ag6 Ag5 Ag10 131.63(5) . . ?
Ag7 Ag5 Ag1 113.59(5) . 3_665 ?
Ag7 Ag5 Ag9 90.97(6) . . ?
Ag7 Ag5 Ag10 142.82(6) . . ?
Ag8 Ag5 Ag1 59.49(4) . 3_665 ?
Ag8 Ag5 Ag3 91.41(4) . 3_665 ?
Ag8 Ag5 Ag4 88.69(5) . . ?
Ag8 Ag5 Ag6 121.49(6) . . ?
Ag8 Ag5 Ag7 56.95(5) . . ?
Ag8 Ag5 Ag9 58.18(6) . . ?
Ag8 Ag5 Ag10 97.32(6) . . ?
Ag9 Ag5 Ag1 70.69(5) . 3_665 ?
Ag9 Ag5 Ag10 51.90(6) . . ?
Ag10 Ag5 Ag1 60.52(4) . 3_665 ?
C71 Ag5 Au1 149.0(5) . . ?
C71 Ag5 Ag1 98.1(5) . 3_665 ?
C71 Ag5 Ag3 137.7(5) . 3_665 ?
C71 Ag5 Ag4 105.0(6) . . ?
C71 Ag5 Ag4 150.3(6) . 3_665 ?
C71 Ag5 Ag6 91.9(5) . . ?
C71 Ag5 Ag6 112.9(5) . 3_665 ?
C71 Ag5 Ag7 47.6(6) . . ?
C71 Ag5 Ag8 47.3(5) . . ?
C71 Ag5 Ag9 44.3(6) . . ?
C71 Ag5 Ag10 95.5(6) . . ?
Au1 Ag6 Ag4 56.18(3) . . ?
Au1 Ag6 Ag5 57.51(3) . . ?
Au1 Ag6 Ag5 59.31(3) . 2_655 ?
Au1 Ag6 Ag6 58.77(2) . 3_665 ?
Au1 Ag6 Ag6 58.77(2) . 2_655 ?
Au1 Ag6 Ag7 102.35(4) . . ?
Ag4 Ag6 Ag5 59.45(4) . . ?
Ag4 Ag6 Ag7 55.76(4) . . ?
Ag5 Ag6 Ag4 59.61(4) 2_655 . ?
Ag5 Ag6 Ag5 108.45(5) 2_655 . ?
Ag5 Ag6 Ag6 110.33(5) 2_655 3_665 ?
Ag5 Ag6 Ag6 62.77(5) 2_655 2_655 ?
Ag5 Ag6 Ag7 58.77(4) . . ?
Ag5 Ag6 Ag7 108.86(5) 2_655 . ?
Ag6 Ag6 Ag4 107.76(4) 2_655 . ?
Ag6 Ag6 Ag4 105.61(4) 3_665 . ?
Ag6 Ag6 Ag5 57.62(5) 3_665 . ?
Ag6 Ag6 Ag5 106.23(5) 2_655 . ?
Ag6 Ag6 Ag6 60.0 2_655 3_665 ?
Ag6 Ag6 Ag7 112.41(7) 3_665 . ?
Ag6 Ag6 Ag7 161.12(3) 2_655 . ?
O8 Ag6 Au1 159.8(4) . . ?
O8 Ag6 Ag4 107.7(5) . . ?
O8 Ag6 Ag5 103.1(4) . 2_655 ?
O8 Ag6 Ag5 128.1(6) . . ?
O8 Ag6 Ag6 141.4(4) . 3_665 ?
O8 Ag6 Ag6 124.8(6) . 2_655 ?
O8 Ag6 Ag7 72.6(6) . . ?
O8 Ag6 O9 65.9(12) . . ?
O8 Ag6 O10 71.3(17) . 3_665 ?
O9 Ag6 Au1 128.4(13) . . ?
O9 Ag6 Ag4 171.0(13) . . ?
O9 Ag6 Ag5 115(2) . 2_655 ?
O9 Ag6 Ag5 129.3(16) . . ?
O9 Ag6 Ag6 82.7(9) . 3_665 ?
O9 Ag6 Ag6 73.1(18) . 2_655 ?
O9 Ag6 Ag7 124.8(19) . . ?
O10 Ag6 Au1 127.4(14) 3_665 . ?
O10 Ag6 Ag4 167.3(17) 3_665 . ?
O10 Ag6 Ag5 133.1(18) 3_665 2_655 ?
O10 Ag6 Ag5 111(2) 3_665 . ?
O10 Ag6 Ag6 72.0(18) 3_665 3_665 ?
O10 Ag6 Ag6 82.1(10) 3_665 2_655 ?
O10 Ag6 Ag7 113.0(12) 3_665 . ?
Ag4 Ag7 Ag5 59.22(4) . . ?
Ag4 Ag7 Ag6 57.40(4) . . ?
Ag5 Ag7 Ag6 56.68(4) . . ?
Ag8 Ag7 Ag4 90.56(5) . . ?
Ag8 Ag7 Ag5 58.53(5) . . ?
Ag8 Ag7 Ag6 115.20(6) . . ?
O6 Ag7 Ag4 116.0(4) . . ?
O6 Ag7 Ag5 134.7(6) . . ?
O6 Ag7 Ag6 82.2(6) . . ?
O6 Ag7 Ag8 153.4(5) . . ?
O6 Ag7 C61 99.2(6) . . ?
O6 Ag7 C71 116.3(5) . . ?
C61 Ag7 Ag4 49.2(4) . . ?
C61 Ag7 Ag5 104.0(4) . . ?
C61 Ag7 Ag6 97.8(5) . . ?
C61 Ag7 Ag8 98.1(5) . . ?
C71 Ag7 Ag4 110.3(5) . . ?
C71 Ag7 Ag5 51.5(5) . . ?
C71 Ag7 Ag6 88.5(6) . . ?
C71 Ag7 Ag8 48.7(4) . . ?
C71 Ag7 C61 144.5(7) . . ?
Ag5 Ag8 Ag1 66.61(5) . 3_665 ?
Ag5 Ag8 Ag9 65.83(6) . . ?
Ag7 Ag8 Ag1 127.30(7) . 3_665 ?
Ag7 Ag8 Ag5 64.52(5) . . ?
Ag7 Ag8 Ag9 100.12(7) . . ?
Ag9 Ag8 Ag1 76.43(6) . 3_665 ?
S2 Ag8 Ag1 101.55(11) 3_665 3_665 ?
S2 Ag8 Ag5 152.18(11) 3_665 . ?
S2 Ag8 Ag7 112.49(14) 3_665 . ?
S2 Ag8 Ag9 138.26(14) 3_665 . ?
O3 Ag8 Ag1 49.5(3) 3_665 3_665 ?
O3 Ag8 Ag5 108.0(3) 3_665 . ?
O3 Ag8 Ag7 169.7(3) 3_665 . ?
O3 Ag8 Ag9 69.8(3) 3_665 . ?
O3 Ag8 S2 77.5(3) 3_665 3_665 ?
O4 Ag8 Ag1 49.9(3) 3_665 3_665 ?
O4 Ag8 Ag5 74.3(3) 3_665 . ?
O4 Ag8 Ag7 98.0(3) 3_665 . ?
O4 Ag8 Ag9 122.6(3) 3_665 . ?
O4 Ag8 S2 79.0(3) 3_665 3_665 ?
O4 Ag8 O3 86.1(4) 3_665 3_665 ?
C71 Ag8 Ag1 110.4(7) . 3_665 ?
C71 Ag8 Ag5 55.0(6) . . ?
C71 Ag8 Ag7 52.2(6) . . ?
C71 Ag8 Ag9 48.4(6) . . ?
C71 Ag8 S2 147.2(7) . 3_665 ?
C71 Ag8 O3 118.0(7) . 3_665 ?
C71 Ag8 O4 127.9(6) . 3_665 ?
Ag8 Ag9 Ag5 55.99(5) . . ?
Ag8 Ag9 Ag11 93.68(6) . . ?
Ag10 Ag9 Ag5 65.30(7) . . ?
Ag10 Ag9 Ag8 106.03(6) . . ?
Ag10 Ag9 Ag11 65.70(7) . . ?
Ag11 Ag9 Ag5 108.46(6) . . ?
O5 Ag9 Ag5 138.4(9) . . ?
O5 Ag9 Ag8 85.4(9) . . ?
O5 Ag9 Ag10 150.6(8) . . ?
O5 Ag9 Ag11 86.9(7) . . ?
O5 Ag9 C72 88.6(9) . . ?
C71 Ag9 Ag5 49.5(5) . . ?
C71 Ag9 Ag8 46.9(5) . . ?
C71 Ag9 Ag10 113.8(6) . . ?
C71 Ag9 Ag11 140.2(4) . . ?
C71 Ag9 O5 94.0(10) . . ?
C71 Ag9 C72 26.5(5) . . ?
C72 Ag9 Ag5 66.7(4) . . ?
C72 Ag9 Ag8 72.1(3) . . ?
C72 Ag9 Ag10 120.6(5) . . ?
C72 Ag9 Ag11 165.4(4) . . ?
C81 Ag9 Ag5 112.3(8) . . ?
C81 Ag9 Ag8 136.0(5) . . ?
C81 Ag9 Ag10 47.1(8) . . ?
C81 Ag9 Ag11 46.5(6) . . ?
C81 Ag9 O5 106.2(12) . . ?
C81 Ag9 C71 159.6(11) . . ?
C81 Ag9 C72 147.9(8) . . ?
Ag4 Ag10 Ag1 69.51(4) 3_665 3_665 ?
Ag4 Ag10 Ag5 56.03(5) 3_665 . ?
Ag4 Ag10 Ag11 126.92(5) 3_665 . ?
Ag5 Ag10 Ag1 60.25(4) . 3_665 ?
Ag9 Ag10 Ag1 75.09(6) . 3_665 ?
Ag9 Ag10 Ag4 118.35(8) . 3_665 ?
Ag9 Ag10 Ag5 62.80(6) . . ?
Ag9 Ag10 Ag11 60.37(7) . . ?
Ag11 Ag10 Ag1 58.83(5) . 3_665 ?
Ag11 Ag10 Ag5 103.31(6) . . ?
C61 Ag10 Ag1 91.0(3) 3_665 3_665 ?
C61 Ag10 Ag4 50.0(5) 3_665 3_665 ?
C61 Ag10 Ag5 106.0(5) 3_665 . ?
C61 Ag10 Ag9 165.2(4) 3_665 . ?
C61 Ag10 Ag11 116.8(4) 3_665 . ?
C81 Ag10 Ag1 98.7(5) . 3_665 ?
C81 Ag10 Ag4 166.9(6) . 3_665 ?
C81 Ag10 Ag5 113.8(8) . . ?
C81 Ag10 Ag9 51.0(8) . . ?
C81 Ag10 Ag11 43.6(6) . . ?
C81 Ag10 C61 138.5(9) . 3_665 ?
Ag9 Ag11 Ag1 74.12(6) . 3_665 ?
Ag9 Ag11 Ag10 53.93(7) . . ?
Ag10 Ag11 Ag1 62.44(5) . 3_665 ?
S1 Ag11 Ag1 99.05(13) 3_665 3_665 ?
S1 Ag11 Ag9 137.29(15) 3_665 . ?
S1 Ag11 Ag10 157.31(13) 3_665 . ?
S1 Ag11 O3 76.0(3) 3_665 3_665 ?
S1 Ag11 C82 133.0(6) 3_665 . ?
O2 Ag11 Ag1 48.8(3) 3_665 3_665 ?
O2 Ag11 Ag9 119.1(3) 3_665 . ?
O2 Ag11 Ag10 79.0(3) 3_665 . ?
O2 Ag11 S1 78.7(3) 3_665 3_665 ?
O2 Ag11 O3 84.4(4) 3_665 3_665 ?
O2 Ag11 C82 132.2(8) 3_665 . ?
O3 Ag11 Ag1 48.0(3) 3_665 3_665 ?
O3 Ag11 Ag9 68.4(3) 3_665 . ?
O3 Ag11 Ag10 97.6(3) 3_665 . ?
O3 Ag11 C82 131.4(7) 3_665 . ?
C81 Ag11 Ag1 99.5(7) . 3_665 ?
C81 Ag11 Ag9 46.8(7) . . ?
C81 Ag11 Ag10 40.7(8) . . ?
C81 Ag11 S1 161.1(8) . 3_665 ?
C81 Ag11 O2 116.7(9) . 3_665 ?
C81 Ag11 O3 114.6(7) . 3_665 ?
C81 Ag11 C82 28.4(9) . . ?
C82 Ag11 Ag1 127.9(6) . 3_665 ?
C82 Ag11 Ag9 65.8(6) . . ?
C82 Ag11 Ag10 67.3(6) . . ?
C26 S1 Ag11 101.2(8) . 2_655 ?
C32 S1 Ag11 98.7(7) . 2_655 ?
C32 S1 C26 104.4(9) . . ?
C16 S2 Ag8 99.3(6) . 2_655 ?
C22 S2 Ag8 99.8(7) . 2_655 ?
C22 S2 C16 99.3(7) . . ?
C12 S3 Ag3 100.9(4) . . ?
C46 S3 Ag3 102.5(5) . . ?
C46 S3 C12 102.1(7) . . ?
C36 S4 Ag2 104.9(6) . . ?
C36 S4 C42 99.7(9) . . ?
C42 S4 Ag2 98.5(5) . . ?
Ag1 O1 Ag3 77.4(3) . . ?
Ag2 O1 Ag1 83.6(3) . . ?
Ag2 O1 Ag3 121.5(4) . . ?
C41 O1 Ag1 121.2(10) . . ?
C41 O1 Ag2 117.7(9) . . ?
C41 O1 Ag3 119.6(9) . . ?
Ag1 O2 Ag2 78.0(4) . . ?
Ag11 O2 Ag1 82.5(4) 2_655 . ?
Ag11 O2 Ag2 126.8(5) 2_655 . ?
C31 O2 Ag1 127.0(11) . . ?
C31 O2 Ag2 116.4(11) . . ?
C31 O2 Ag11 114.9(12) . 2_655 ?
Ag1 O3 Ag8 79.1(4) . 2_655 ?
Ag1 O3 Ag11 81.4(4) . 2_655 ?
Ag8 O3 Ag11 124.7(5) 2_655 2_655 ?
C21 O3 Ag1 128.5(10) . . ?
C21 O3 Ag8 116.1(12) . 2_655 ?
C21 O3 Ag11 116.5(12) . 2_655 ?
Ag1 O4 Ag3 77.9(3) . . ?
Ag8 O4 Ag1 80.3(3) 2_655 . ?
Ag8 O4 Ag3 123.2(4) 2_655 . ?
C11 O4 Ag1 122.3(10) . . ?
C11 O4 Ag3 119.9(9) . . ?
C11 O4 Ag8 116.2(9) . 2_655 ?
Ag9 O5 H5 112(2) . . ?
C6 O5 Ag9 138(2) . . ?
C6 O5 H5 109(3) . . ?
C4 O6 Ag7 120.7(12) . . ?
C4 O8 Ag6 138.9(13) . . ?
C1 O9 Ag6 124(4) . . ?
C1 O10 Ag6 127(4) . 2_655 ?
O9 C1 O9 104(3) 3_665 . ?
O9 C1 O9 104(3) 3_665 2_655 ?
O9 C1 O9 104(3) 2_655 . ?
O9 C1 C2 115(3) 2_655 . ?
O9 C1 C2 115(3) 3_665 . ?
O9 C1 C2 115(3) . . ?
O10 C1 O10 100(3) 2_655 . ?
O10 C1 O10 100(3) 2_655 3_665 ?
O10 C1 O10 100(3) 3_665 . ?
O10 C1 C2 118(3) . . ?
O10 C1 C2 118(3) 2_655 . ?
O10 C1 C2 118(3) 3_665 . ?
F1 C2 F1 98.3(18) . 3_665 ?
F1 C2 F1 98.3(18) 2_655 3_665 ?
F1 C2 F1 98.3(18) 2_655 . ?
C1 C2 F1 119.1(14) . . ?
C1 C2 F1 119.1(14) . 3_665 ?
C1 C2 F1 119.1(14) . 2_655 ?
O6 C4 C5 116.4(12) . . ?
O8 C4 O6 125.5(12) . . ?
O8 C4 C5 117.9(12) . . ?
F2 C5 F4 116.4(16) . . ?
F2 C5 F6 106.5(16) . . ?
F3 C5 C4 104.7(12) . . ?
F4 C5 F6 101.9(15) . . ?
F5 C5 F3 107.0(16) . . ?
F5 C5 F7 114.9(17) . . ?
F5 C5 C4 109.1(13) . . ?
F7 C5 F3 106.8(15) . . ?
F7 C5 C4 113.6(14) . . ?
O5 C6 H6A 109.5 . . ?
O5 C6 H6B 109.5 . . ?
O5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C11 C12 122.2(14) . . ?
O4 C11 C16 123.2(12) . . ?
C12 C11 C16 114.5(13) . . ?
C11 C12 S3 120.4(11) . . ?
C13 C12 S3 116.8(11) . . ?
C13 C12 C11 122.6(15) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(14) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C17 121.8(14) . . ?
C15 C14 C13 120.1(15) . . ?
C15 C14 C17 117.9(17) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(17) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 S2 121.7(11) . . ?
C11 C16 C15 121.7(14) . . ?
C15 C16 S2 116.5(13) . . ?
C14 C17 C20 107.9(13) . . ?
C18 C17 C14 111.9(16) . . ?
C18 C17 C19 111.0(15) . . ?
C18 C17 C20 109.0(17) . . ?
C19 C17 C14 107.2(15) . . ?
C19 C17 C20 109.9(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 121.9(18) . . ?
O3 C21 C26 122(2) . . ?
C26 C21 C22 116.2(18) . . ?
C21 C22 S2 123.5(15) . . ?
C21 C22 C23 120.0(19) . . ?
C23 C22 S2 116.5(16) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 C22 123(2) . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C25 115.3(16) . . ?
C23 C24 C27 126.6(17) . . ?
C25 C24 C27 118.2(16) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 122(2) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 S1 122.9(17) . . ?
C21 C26 C25 124(2) . . ?
C25 C26 S1 113.5(18) . . ?
C24 C27 C28 111.4(13) . . ?
C24 C27 C29 110.2(13) . . ?
C24 C27 C30 111.9(13) . . ?
C28 C27 C29 104.8(13) . . ?
C30 C27 C28 110.6(14) . . ?
C30 C27 C29 107.6(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 C32 122.6(17) . . ?
O2 C31 C36 123.3(17) . . ?
C32 C31 C36 114.1(15) . . ?
C31 C32 S1 122.5(13) . . ?
C33 C32 S1 116.8(16) . . ?
C33 C32 C31 120.7(17) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(19) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 118.7(16) . . ?
C33 C34 C37 122.1(18) . . ?
C35 C34 C37 119.3(17) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.1(18) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 S4 119.0(13) . . ?
C35 C36 S4 116.9(15) . . ?
C35 C36 C31 123.8(18) . . ?
C38 C37 C34 114.7(17) . . ?
C38 C37 C39 109.5(16) . . ?
C38 C37 C40 109.4(18) . . ?
C39 C37 C34 112.9(17) . . ?
C39 C37 C40 104.5(16) . . ?
C40 C37 C34 105.2(15) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C42 122.0(14) . . ?
O1 C41 C46 123.5(14) . . ?
C46 C41 C42 114.6(12) . . ?
C41 C42 S4 120.6(10) . . ?
C43 C42 S4 119.2(13) . . ?
C43 C42 C41 120.1(15) . . ?
C42 C43 H43 117.5 . . ?
C44 C43 C42 125.0(15) . . ?
C44 C43 H43 117.5 . . ?
C43 C44 C45 115.6(11) . . ?
C43 C44 C47 122.2(12) . . ?
C45 C44 C47 122.2(12) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(14) . . ?
C46 C45 H45 119.3 . . ?
C41 C46 S3 119.7(10) . . ?
C41 C46 C45 123.0(14) . . ?
C45 C46 S3 117.0(12) . . ?
C44 C47 C48 111.2(11) . . ?
C44 C47 C49 108.3(11) . . ?
C44 C47 C50 110.2(11) . . ?
C44 C47 C58 110.6(11) . . ?
C44 C47 C59 107.7(11) . . ?
C44 C47 C60 113.2(11) . . ?
C48 C47 C49 108.5(12) . . ?
C48 C47 C50 110.0(12) . . ?
C50 C47 C49 108.6(12) . . ?
C58 C47 C59 107.1(12) . . ?
C60 C47 C58 110.9(12) . . ?
C60 C47 C59 107.1(12) . . ?
Ag2 C61 Ag7 155.3(10) . . ?
Ag2 C61 Ag10 100.6(7) . 2_655 ?
Ag4 C61 Ag2 85.3(5) . . ?
Ag4 C61 Ag7 79.9(6) . . ?
Ag4 C61 Ag10 77.5(6) . 2_655 ?
Ag7 C61 Ag10 95.4(6) . 2_655 ?
C62 C61 Ag2 80.0(11) . . ?
C62 C61 Ag4 165.1(13) . . ?
C62 C61 Ag7 114.9(13) . . ?
C62 C61 Ag10 102.1(18) . 2_655 ?
C61 C62 Ag2 71.6(10) . . ?
C61 C62 C63 169.8(16) . . ?
C63 C62 Ag2 118.6(10) . . ?
C62 C63 C64 108.1(13) . . ?
C62 C63 C65 110.1(13) . . ?
C64 C63 C65 107.3(13) . . ?
C66 C63 C62 108.9(13) . . ?
C66 C63 C64 113.9(14) . . ?
C66 C63 C65 108.6(13) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Ag7 C71 Ag5 81.0(6) . . ?
Ag8 C71 Ag5 77.7(5) . . ?
Ag8 C71 Ag7 79.1(7) . . ?
Ag8 C71 Ag9 84.7(7) . . ?
Ag9 C71 Ag5 86.3(8) . . ?
Ag9 C71 Ag7 161.1(8) . . ?
C72 C71 Ag5 123.3(19) . . ?
C72 C71 Ag7 106.3(18) . . ?
C72 C71 Ag8 159(2) . . ?
C72 C71 Ag9 92.3(17) . . ?
C71 C72 Ag9 61.2(16) . . ?
C71 C72 C73 176(2) . . ?
C73 C72 Ag9 115.6(11) . . ?
C72 C73 C75 107.3(13) . . ?
C72 C73 C76 108.0(13) . . ?
C72 C73 C77 108.5(12) . . ?
C72 C73 C78 107.9(13) . . ?
C74 C73 C72 111.3(13) . . ?
C74 C73 C75 109.7(14) . . ?
C74 C73 C76 111.3(14) . . ?
C76 C73 C75 109.2(14) . . ?
C77 C73 C78 108.4(14) . . ?
C79 C73 C72 111.0(13) . . ?
C79 C73 C77 110.9(15) . . ?
C79 C73 C78 110.1(14) . . ?
Ag10 C81 Ag9 81.9(9) . . ?
Ag10 C81 Ag11 95.7(8) . . ?
Ag11 C81 Ag9 86.7(7) . . ?
C82 C81 Ag9 124(3) . . ?
C82 C81 Ag10 154(3) . . ?
C82 C81 Ag11 92(2) . . ?
C81 C82 Ag11 59.7(13) . . ?
C81 C82 C83 171(3) . . ?
C83 C82 Ag11 122.5(13) . . ?
C82 C83 C86 108.0(15) . . ?
C82 C83 C89 107.3(15) . . ?
C84 C83 C82 109.1(15) . . ?
C84 C83 C86 108.5(15) . . ?
C85 C83 C82 110.1(15) . . ?
C85 C83 C84 111.3(16) . . ?
C85 C83 C86 109.8(16) . . ?
C87 C83 C82 110.7(15) . . ?
C87 C83 C88 111.4(16) . . ?
C87 C83 C89 110.3(16) . . ?
C88 C83 C82 109.6(15) . . ?
C88 C83 C89 107.4(15) . . ?
_shelx_res_file
;
AuAg33.res created by SHELXL-2014/7
TITL AuAg33_a.res in R-3
REM Old TITL AuAg33 in R-3
REM SHELXT solution in R-3
REM R1 0.249, Rweak 0.005, Alpha 0.034, Orientation as input
REM Formula found by SHELXT: C174 O12 S12 F12 Ag9 I25
CELL 1.54184 22.3959 22.3959 94.4747 90 90 120
ZERR 5.99994 0.0016 0.0016 0.0074 0 0 0
LATT 3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SFAC C H Ag Au F O S Sb
UNIT 1110 1350 198 6 108 138 72 6
DFIX 1.54 C44 C47
DFIX 1.54 C47 C58
DFIX 1.54 C47 C48
DFIX 1.54 C47 C59
DFIX 1.54 C47 C49
DFIX 1.54 C47 C60
DFIX 1.54 C47 C50
DFIX 2.51 C44 C58
DFIX 2.51 C44 C48
DFIX 2.51 C44 C59
DFIX 2.51 C44 C49
DFIX 2.51 C44 C60
DFIX 2.51 C44 C50
DFIX 2.51 C50 C48
DFIX 2.51 C48 C49
DFIX 2.51 C49 C50
DFIX 2.51 C60 C58
DFIX 2.51 C58 C59
DFIX 2.51 C59 C60
DFIX 2.51 C82 C87
DFIX 2.51 C82 C88
DFIX 2.51 C82 C89
DFIX 2.51 C89 C87
DFIX 2.51 C87 C88
DFIX 2.51 C88 C89
DFIX 1.54 C82 C83
DFIX 1.54 C83 C87
DFIX 1.54 C83 C88
DFIX 1.54 C83 C89
DFIX 1.54 C73 C76
DFIX 1.54 C73 C77
DFIX 1.54 C73 C74
DFIX 1.54 C73 C78
DFIX 1.54 C73 C75
DFIX 1.54 C73 C79
DFIX 1.54 C72 C73
DFIX 2.51 C72 C75
DFIX 2.51 C72 C79
DFIX 2.51 C72 C76
DFIX 2.51 C72 C77
DFIX 2.51 C72 C74
DFIX 2.51 C72 C78
DFIX 2.51 C78 C79
DFIX 2.51 C79 C77
DFIX 2.51 C77 C78
DFIX 2.51 C75 C76
DFIX 2.51 C76 C74
DFIX 2.51 C74 C75
DFIX 2.51 C62 C66
DFIX 2.51 C62 C64
DFIX 2.51 C62 C65
DFIX 2.51 C65 C66
DFIX 2.51 C66 C64
DFIX 2.51 C64 C65
DFIX 1.54 C62 C63
DFIX 1.54 C63 C66
DFIX 1.54 C63 C64
DFIX 1.54 C63 C65
DFIX 1.35 C5 F7
DFIX 1.35 C5 F3
DFIX 1.35 C5 F5
DFIX 1.54 C4 C5
DFIX 2.36 C4 F7
DFIX 2.36 C4 F3
DFIX 2.36 C4 F5
DFIX 2.2 F5 F7
DFIX 2.2 F7 F3
DFIX 2.2 F3 F5
DFIX 2.25 O8 O6
DFIX 1.3 C4 O8
DFIX 1.3 C4 O6
DFIX 2.46 C5 O6
DFIX 2.46 C5 O8
DFIX 2.2 F4 F6
DFIX 2.2 F6 F2
DFIX 2.2 F2 F4
DFIX 1.35 C5 F2
DFIX 1.35 C5 F6
DFIX 1.35 C5 F4
DFIX 2.36 C4 F4
DFIX 2.36 C4 F6
DFIX 2.36 C4 F2
DFIX 1.54 C83 C85
DFIX 1.54 C83 C84
DFIX 1.54 C83 C86
DFIX 2.51 C84 C85
DFIX 2.51 C85 C86
DFIX 2.51 C86 C84
DFIX 2.51 C82 C84
DFIX 2.51 C82 C85
DFIX 2.51 C82 C86
DFIX 2.2 Ag9 O5
DFIX 1.43 O5 C6
DFIX 1.54 C24 C27
DFIX 1.54 C27 C30
DFIX 1.54 C27 C28
DFIX 1.54 C27 C29
DFIX 2.51 C24 C30
DFIX 2.51 C24 C28
DFIX 2.51 C24 C29
DFIX 2.51 C29 C30
DFIX 2.51 C30 C28
DFIX 2.51 C28 C29
DFIX 1.3 C1 O10
DFIX 1.3 C1 O9
DFIX 2.795 H28a C24
DFIX 0.85 0.01 O5 H5
DFIX 3.577 H6a Ag9
DANG 1.921864 0.02 C6 H5
DANG 2.7349 0.02 Ag9 H5
FLAT Ag6 Ag7 O6 O8 C4 C5
SIMU 0.02 0.04 2 O1 > O9
SIMU 0.02 0.04 2 F1 > F7
SIMU 0.02 0.04 2 C1 > C5 C11 > C89
SIMU 0.001 0.002 2 Ag6 F1 O9 > C2
SIMU 0.001 0.002 2 Ag6 Ag7 F2 > F7 O6 O8 C4 C5
SIMU 0.001 0.002 2 O2 C31 C36 C32 C35 C33 C34 C37 C40 C38 C39 S4 S1
SIMU 0.001 0.002 2 Ag9 O5 C6
SIMU 0.001 0.002 2 C6 O5 Ag9
SIMU 0.001 0.002 2 C47 C48 C49 C50 C58 C59 C60 C44 C45 C46 C41 O1 C42 C43 =
S3 S4
L.S. 12
PLAN 200
SIZE 0.09 0.22 0.3
BOND $H
list 4
fmap 2
acta
REM
REM
REM
WGHT 0.187600
FVAR 0.30371
AU1 4 0.666667 0.333333 0.564240 10.33333 0.07343 0.07343 =
0.02374 0.00000 0.00000 0.03671
AG1 3 0.513981 0.413142 0.585046 11.00000 0.08205 0.08076 =
0.07442 0.00646 -0.01694 0.03783
AG2 3 0.655596 0.545976 0.591677 11.00000 0.07638 0.07091 =
0.04559 0.00930 0.01083 0.03727
AG3 3 0.595134 0.338702 0.588329 11.00000 0.06900 0.07052 =
0.02954 0.00173 0.00194 0.03547
AG4 3 0.674180 0.455576 0.570070 11.00000 0.08914 0.07381 =
0.03648 0.00736 0.00812 0.04410
AG5 3 0.793216 0.450027 0.558253 11.00000 0.08041 0.07980 =
0.03557 0.00154 0.00617 0.03703
AG6 3 0.667947 0.408738 0.540532 11.00000 0.09545 0.09038 =
0.03008 0.00842 0.00546 0.04820
AG7 3 0.763918 0.566035 0.550988 11.00000 0.10711 0.11472 =
0.05275 0.02154 0.01489 0.06048
AG8 3 0.880888 0.591070 0.567242 11.00000 0.09763 0.07976 =
0.04319 0.00769 0.00760 0.03703
AG9 3 0.947740 0.540028 0.547392 11.00000 0.15870 0.18460 =
0.07505 0.03612 0.05003 0.10476
AG10 3 0.911744 0.406965 0.556804 11.00000 0.12013 0.12032 =
0.05893 -0.00174 0.02234 0.05500
AG11 3 1.043022 0.537146 0.569753 11.00000 0.10054 0.10107 =
0.07530 0.00044 0.02655 0.04564
S1 7 0.385210 0.505445 0.588343 11.00000 0.08554 0.08171 =
0.07937 0.00497 0.00423 0.03931
S2 7 0.312365 0.228226 0.584513 11.00000 0.05923 0.09743 =
0.04994 -0.00020 -0.00914 0.02555
S3 7 0.555027 0.294587 0.613745 11.00000 0.07278 0.06530 =
0.03562 0.00254 0.00202 0.03729
S4 7 0.633139 0.572841 0.615920 11.00000 0.07920 0.07077 =
0.05499 0.00061 0.00805 0.03890
F1 5 0.604378 0.303011 0.489859 11.00000 0.20321 0.20358 =
0.05109 0.00010 -0.00159 0.10064
PART 2
F2 5 0.573775 0.548172 0.513944 10.50000 0.25026 0.27007 =
0.14734 0.10378 -0.01994 0.14265
PART 0
PART 1
F3 5 0.637185 0.619218 0.517069 10.50000 0.25034 0.27015 =
0.14732 0.10390 -0.01981 0.14252
PART 0
PART 2
F4 5 0.683377 0.620314 0.507831 10.50000 0.25026 0.27004 =
0.14691 0.10423 -0.01966 0.14253
PART 0
PART 1
F5 5 0.677135 0.574060 0.501851 10.50000 0.25034 0.27011 =
0.14692 0.10406 -0.01955 0.14243
PART 0
PART 2
F6 5 0.632631 0.513250 0.501620 10.50000 0.25044 0.27032 =
0.14730 0.10354 -0.01953 0.14233
PART 0
PART 1
F7 5 0.570313 0.513045 0.509930 10.50000 0.25033 0.27027 =
0.14741 0.10350 -0.01981 0.14247
PART 0
O1 6 0.605152 0.437241 0.601538 11.00000 0.07615 0.06679 =
0.04193 0.00090 0.00569 0.03749
O2 6 0.532024 0.525982 0.590636 11.00000 0.08321 0.07656 =
0.06869 0.00196 0.00705 0.03923
O3 6 0.400252 0.384608 0.578095 11.00000 0.07497 0.10791 =
0.07433 0.00847 0.00571 0.05362
O4 6 0.470879 0.292347 0.588000 11.00000 0.07161 0.09085 =
0.02327 0.00510 -0.00008 0.02903
O5 6 1.028177 0.654214 0.544215 11.00000 0.16910 0.49183 =
0.20779 0.16305 0.05713 0.16749
H5 2 1.024325 0.669106 0.536165 11.00000 -1.50000
O6 6 0.711285 0.587288 0.532768 11.00000 0.25022 0.26985 =
0.14736 0.10417 -0.02093 0.14336
O8 6 0.645431 0.473906 0.526930 11.00000 0.25033 0.26994 =
0.14779 0.10448 -0.02134 0.14296
PART 1
O9 6 0.647408 0.373065 0.516444 10.33333 0.20263 0.20257 =
0.04861 -0.00001 -0.00002 0.10139
PART 0
PART 2
O10 6 0.608210 0.296494 0.517066 10.33333 0.20264 0.20260 =
0.04861 0.00006 -0.00003 0.10133
PART 0
C1 1 0.666667 0.333333 0.510709 10.33333 0.20265 0.20265 =
0.04876 0.00000 0.00000 0.10133
C2 1 0.666667 0.333333 0.496990 10.33333 0.20276 0.20276 =
0.04927 0.00000 0.00000 0.10138
PART 1
C4 1 0.664890 0.537449 0.525327 11.00000 0.25025 0.26993 =
0.14748 0.10424 -0.02084 0.14305
PART 0
C5 1 0.635151 0.558041 0.512690 11.00000 0.25034 0.27008 =
0.14734 0.10395 -0.02011 0.14265
C6 1 1.092518 0.706535 0.550851 11.00000 0.16945 0.49190 =
0.20790 0.16306 0.05724 0.16713
AFIX 137
H6A 2 1.112279 0.684230 0.556197 11.00000 -1.50000
H6B 2 1.082996 0.734732 0.557047 11.00000 -1.50000
H6C 2 1.124364 0.734867 0.543650 11.00000 -1.50000
AFIX 0
C11 1 0.433065 0.257543 0.599069 11.00000 0.07373 0.06412 =
0.03336 -0.00496 -0.01039 0.03140
C12 1 0.462596 0.249427 0.611529 11.00000 0.06018 0.06410 =
0.02739 0.00001 0.00667 0.02347
C13 1 0.423395 0.211374 0.622978 11.00000 0.07547 0.06115 =
0.04677 -0.00329 0.00475 0.03580
AFIX 43
H13 2 0.445278 0.208109 0.631063 11.00000 -1.20000
AFIX 0
C14 1 0.353411 0.178743 0.622561 11.00000 0.08182 0.07324 =
0.04251 -0.00162 0.00616 0.03705
C15 1 0.320830 0.180186 0.610615 11.00000 0.08392 0.07372 =
0.04742 0.00114 -0.00852 0.03407
AFIX 43
H15 2 0.273133 0.153314 0.609906 11.00000 -1.20000
AFIX 0
C16 1 0.360025 0.223087 0.599145 11.00000 0.07755 0.06840 =
0.04788 -0.00399 -0.01145 0.03343
C17 1 0.307061 0.133135 0.635527 11.00000 0.08597 0.08721 =
0.05522 0.01885 0.02618 0.03538
C18 1 0.350534 0.136590 0.648079 11.00000 0.10025 0.09957 =
0.05672 0.02783 0.02117 0.05323
AFIX 137
H18A 2 0.382784 0.122522 0.645217 11.00000 -1.50000
H18B 2 0.321257 0.106435 0.655400 11.00000 -1.50000
H18C 2 0.375170 0.183006 0.651591 11.00000 -1.50000
AFIX 0
C19 1 0.257931 0.160337 0.639468 11.00000 0.09027 0.13119 =
0.08015 0.02661 0.04892 0.05983
AFIX 137
H19A 2 0.284266 0.209204 0.641019 11.00000 -1.50000
H19B 2 0.233203 0.137946 0.647944 11.00000 -1.50000
H19C 2 0.225821 0.150750 0.631889 11.00000 -1.50000
AFIX 0
C20 1 0.263355 0.054889 0.630253 11.00000 0.08988 0.08603 =
0.07936 0.00897 0.02638 0.02969
AFIX 137
H20A 2 0.240133 0.053092 0.621586 11.00000 -1.50000
H20B 2 0.229957 0.027716 0.637329 11.00000 -1.50000
H20C 2 0.293763 0.036928 0.628679 11.00000 -1.50000
AFIX 0
C21 1 0.346535 0.366981 0.586050 11.00000 0.07745 0.10007 =
0.06002 0.00500 -0.00189 0.05578
C22 1 0.302411 0.297713 0.590282 11.00000 0.07907 0.10943 =
0.06070 0.01035 -0.01869 0.05497
C23 1 0.243745 0.280480 0.599599 11.00000 0.06899 0.12004 =
0.07508 0.02906 -0.00310 0.04695
AFIX 43
H23 2 0.213103 0.234282 0.601536 11.00000 -1.20000
AFIX 0
C24 1 0.231760 0.330094 0.605686 11.00000 0.08018 0.11265 =
0.08982 0.02075 0.00605 0.06468
C25 1 0.276116 0.398018 0.601215 11.00000 0.08932 0.11764 =
0.09641 0.01622 0.00136 0.07183
AFIX 43
H25 2 0.268366 0.432950 0.604335 11.00000 -1.20000
AFIX 0
C26 1 0.333448 0.414984 0.591895 11.00000 0.08640 0.11891 =
0.07391 0.01099 -0.00010 0.04956
C27 1 0.177189 0.317749 0.616676 11.00000 0.10875 0.14964 =
0.11057 0.01899 0.03710 0.08090
C28 1 0.135961 0.241385 0.620993 11.00000 0.14403 0.13369 =
0.14275 0.00885 0.05977 0.02234
AFIX 137
H28A 2 0.106714 0.214788 0.613302 11.00000 -1.50000
H28B 2 0.108198 0.236516 0.629130 11.00000 -1.50000
H28C 2 0.167232 0.225178 0.623242 11.00000 -1.50000
AFIX 0
C29 1 0.212331 0.357410 0.630758 11.00000 0.13487 0.19523 =
0.12465 0.01099 0.03381 0.07220
AFIX 137
H29A 2 0.261525 0.381394 0.629647 11.00000 -1.50000
H29B 2 0.199402 0.325054 0.638409 11.00000 -1.50000
H29C 2 0.197492 0.389962 0.632804 11.00000 -1.50000
AFIX 0
C30 1 0.128773 0.343047 0.611593 11.00000 0.13384 0.14909 =
0.14382 0.02845 0.05374 0.08263
AFIX 137
H30A 2 0.155481 0.389944 0.608437 11.00000 -1.50000
H30B 2 0.099356 0.340458 0.619244 11.00000 -1.50000
H30C 2 0.101110 0.314611 0.603911 11.00000 -1.50000
AFIX 0
C31 1 0.511026 0.543198 0.601560 11.00000 0.08312 0.07676 =
0.06896 0.00199 0.00703 0.03921
C32 1 0.444037 0.537286 0.602334 11.00000 0.08446 0.07922 =
0.07407 0.00299 0.00615 0.03905
C33 1 0.423444 0.558512 0.614573 11.00000 0.08490 0.07927 =
0.07357 0.00166 0.00714 0.03844
AFIX 43
H33 2 0.381258 0.557158 0.614607 11.00000 -1.20000
AFIX 0
C34 1 0.465267 0.581604 0.626685 11.00000 0.08525 0.07923 =
0.07275 0.00050 0.00807 0.03776
C35 1 0.531777 0.588814 0.626091 11.00000 0.08349 0.07691 =
0.06844 0.00081 0.00796 0.03848
AFIX 43
H35 2 0.560911 0.606442 0.633876 11.00000 -1.20000
AFIX 0
C36 1 0.553085 0.570940 0.614678 11.00000 0.08185 0.07478 =
0.06410 0.00110 0.00776 0.03893
C37 1 0.440256 0.599385 0.640934 11.00000 0.08719 0.08154 =
0.07580 -0.00054 0.00851 0.03636
C38 1 0.370529 0.590140 0.640356 11.00000 0.08953 0.08443 =
0.07961 -0.00101 0.00795 0.03471
AFIX 137
H38A 2 0.368836 0.619560 0.633169 11.00000 -1.50000
H38B 2 0.359316 0.601871 0.649359 11.00000 -1.50000
H38C 2 0.337901 0.542950 0.638162 11.00000 -1.50000
AFIX 0
C39 1 0.446061 0.560459 0.653831 11.00000 0.08964 0.08403 =
0.07880 -0.00164 0.00864 0.03452
AFIX 137
H39A 2 0.422517 0.511911 0.651859 11.00000 -1.50000
H39B 2 0.425508 0.568976 0.661931 11.00000 -1.50000
H39C 2 0.493775 0.576240 0.655738 11.00000 -1.50000
AFIX 0
C40 1 0.492913 0.675738 0.643888 11.00000 0.08943 0.08393 =
0.07840 -0.00145 0.00860 0.03498
AFIX 137
H40A 2 0.538309 0.681573 0.644538 11.00000 -1.50000
H40B 2 0.481568 0.689481 0.652643 11.00000 -1.50000
H40C 2 0.491658 0.703711 0.636324 11.00000 -1.50000
AFIX 0
C41 1 0.594148 0.431958 0.615241 11.00000 0.07616 0.06765 =
0.04330 0.00101 0.00549 0.03733
C42 1 0.604809 0.490722 0.623852 11.00000 0.07772 0.06937 =
0.04834 0.00087 0.00665 0.03747
C43 1 0.597998 0.484393 0.638376 11.00000 0.07772 0.06974 =
0.04666 0.00092 0.00625 0.03622
AFIX 43
H43 2 0.608378 0.523785 0.643536 11.00000 -1.20000
AFIX 0
C44 1 0.577136 0.424589 0.645776 11.00000 0.07756 0.06997 =
0.04512 0.00084 0.00594 0.03519
C45 1 0.563030 0.366153 0.637532 11.00000 0.07627 0.06859 =
0.04259 0.00115 0.00523 0.03584
AFIX 43
H45 2 0.548648 0.324136 0.642008 11.00000 -1.20000
AFIX 0
C46 1 0.570291 0.370306 0.622762 11.00000 0.07500 0.06709 =
0.04023 0.00141 0.00431 0.03690
C47 1 0.568505 0.420861 0.661696 11.00000 0.07889 0.07133 =
0.04580 0.00038 0.00638 0.03353
PART 1
C48 1 0.630654 0.481425 0.668978 10.50000 0.07936 0.07152 =
0.04570 0.00014 0.00602 0.03318
C49 1 0.502839 0.424713 0.665327 10.50000 0.07962 0.07200 =
0.04641 -0.00006 0.00724 0.03266
C50 1 0.558884 0.351694 0.667286 10.50000 0.07919 0.07210 =
0.04601 0.00047 0.00633 0.03286
PART 0
PART 2
C58 1 0.639632 0.455541 0.669130 10.50000 0.07935 0.07191 =
0.04579 0.00031 0.00594 0.03295
C59 1 0.532399 0.463397 0.665857 10.50000 0.07973 0.07186 =
0.04668 -0.00019 0.00726 0.03271
C60 1 0.523042 0.348158 0.667111 10.50000 0.07943 0.07226 =
0.04608 0.00029 0.00691 0.03246
PART 0
C61 1 0.695405 0.564134 0.569183 11.00000 0.11816 0.07441 =
0.04545 0.01876 0.03566 0.05419
C62 1 0.698070 0.615053 0.571368 11.00000 0.13262 0.07062 =
0.07127 0.01729 0.03782 0.06046
C63 1 0.705741 0.686765 0.571569 11.00000 0.14184 0.08650 =
0.09810 0.02866 0.02929 0.06169
C64 1 0.707341 0.709554 0.556236 11.00000 0.21096 0.13296 =
0.12359 0.03744 0.03620 0.07991
AFIX 137
H64A 2 0.752427 0.725622 0.552334 11.00000 -1.50000
H64B 2 0.696726 0.746101 0.555985 11.00000 -1.50000
H64C 2 0.673873 0.671236 0.550771 11.00000 -1.50000
AFIX 0
C65 1 0.641860 0.683801 0.578794 11.00000 0.13231 0.08534 =
0.16939 -0.03376 -0.00162 0.04117
AFIX 137
H65A 2 0.649920 0.691071 0.588790 11.00000 -1.50000
H65B 2 0.601965 0.639447 0.577151 11.00000 -1.50000
H65C 2 0.634291 0.719057 0.574897 11.00000 -1.50000
AFIX 0
C66 1 0.769562 0.734844 0.580034 11.00000 0.11742 0.11224 =
0.20451 0.00242 0.01330 0.05541
AFIX 137
H66A 2 0.765304 0.717268 0.589472 11.00000 -1.50000
H66B 2 0.774237 0.779827 0.580398 11.00000 -1.50000
H66C 2 0.809518 0.737851 0.575586 11.00000 -1.50000
AFIX 0
C71 1 0.858471 0.557164 0.545361 11.00000 0.08915 0.12277 =
0.04589 0.01561 0.01080 0.03421
C72 1 0.862591 0.560003 0.533395 11.00000 0.11346 0.12256 =
0.04991 -0.00870 0.01272 0.05364
C73 1 0.873812 0.566729 0.517357 11.00000 0.14324 0.14997 =
0.04589 0.00066 0.02075 0.03866
PART 1
C74 1 0.934836 0.558875 0.513127 10.50000 0.13367 0.16282 =
0.05302 -0.00117 0.02135 0.04467
C75 1 0.807159 0.508811 0.510372 10.50000 0.16162 0.16889 =
0.05159 0.00658 0.01143 0.04172
C76 1 0.884251 0.637485 0.512830 10.50000 0.16132 0.15045 =
0.05983 0.03463 0.00355 0.03040
PART 0
PART 2
C77 1 0.936086 0.638422 0.514110 10.50000 0.14760 0.15526 =
0.03471 0.01271 0.03066 0.01289
C78 1 0.891592 0.511111 0.512524 10.50000 0.15015 0.16201 =
0.06146 -0.00942 0.01457 0.07194
C79 1 0.809698 0.556600 0.509730 10.50000 0.14255 0.15431 =
0.04898 0.01342 0.02401 0.03969
PART 0
C81 1 1.006143 0.484851 0.549276 11.00000 0.14700 0.19342 =
0.07898 -0.03484 0.03390 0.11474
C82 1 1.064359 0.507527 0.544975 11.00000 0.14832 0.21790 =
0.09333 -0.04172 0.04031 0.10817
C83 1 1.136640 0.524731 0.539779 11.00000 0.16902 0.25844 =
0.14552 -0.02957 0.04206 0.08841
PART 2
C84 1 1.160481 0.579814 0.528145 10.50000 0.17602 0.26557 =
0.16133 -0.03093 0.05543 0.09126
C85 1 1.187119 0.549064 0.552134 10.50000 0.17649 0.26497 =
0.15925 -0.03966 0.02571 0.09131
C86 1 1.130670 0.458369 0.533310 10.50000 0.14708 0.27214 =
0.13416 -0.03063 0.06323 0.12412
PART 0
PART 1
C87 1 1.133422 0.500769 0.524733 10.50000 0.16305 0.28129 =
0.15985 -0.03917 0.05906 0.10147
C88 1 1.186955 0.602783 0.541224 10.50000 0.16977 0.25679 =
0.13617 -0.03256 0.06829 0.07946
C89 1 1.162507 0.487176 0.549829 10.50000 0.16506 0.26348 =
0.15814 -0.01265 0.03007 0.09784
HKLF 4
REM AuAg33_a.res in R-3
REM R1 = 0.0979 for 8427 Fo > 4sig(Fo) and 0.1258 for all 13965 data
REM 935 parameters refined using 755 restraints
END
WGHT 0.1878 0.0000
REM Highest difference peak 4.514, deepest hole -2.191, 1-sigma level 0.257
Q1 1 0.6667 0.3333 0.5502 10.33333 0.05 2.36
Q2 1 0.6718 0.4455 0.5569 11.00000 0.05 1.99
Q3 1 0.5230 0.2742 0.5920 11.00000 0.05 1.74
Q4 1 0.6245 0.4842 0.5327 11.00000 0.05 1.68
Q5 1 0.5030 0.4162 0.5946 11.00000 0.05 1.66
Q6 1 0.6711 0.4086 0.5864 11.00000 0.05 1.62
Q7 1 0.6667 0.3333 0.5910 10.33333 0.05 1.59
Q8 1 0.8911 0.5333 0.5447 11.00000 0.05 1.52
Q9 1 0.6555 0.4364 0.5848 11.00000 0.05 1.52
Q10 1 0.9206 0.5800 0.5686 11.00000 0.05 1.51
Q11 1 0.6563 0.5454 0.5792 11.00000 0.05 1.51
Q12 1 0.5916 0.4073 0.5892 11.00000 0.05 1.42
Q13 1 0.6667 0.3333 0.5384 10.33333 0.05 1.41
Q14 1 0.6667 0.3333 0.5778 10.33333 0.05 1.38
Q15 1 0.7307 0.3954 0.5622 11.00000 0.05 1.37
Q16 1 0.8011 0.4546 0.5444 11.00000 0.05 1.36
Q17 1 0.6667 0.3333 0.6081 10.33333 0.05 1.36
Q18 1 0.5879 0.5542 0.5907 11.00000 0.05 1.34
Q19 1 0.9011 0.4196 0.5686 11.00000 0.05 1.34
Q20 1 0.7207 0.3299 0.5665 11.00000 0.05 1.33
Q21 1 0.6035 0.4155 0.5370 11.00000 0.05 1.30
Q22 1 0.5183 0.4136 0.5731 11.00000 0.05 1.30
Q23 1 0.7424 0.4100 0.5429 11.00000 0.05 1.28
Q24 1 0.3996 0.5308 0.5953 11.00000 0.05 1.19
Q25 1 0.9524 0.5449 0.5607 11.00000 0.05 1.18
Q26 1 0.6251 0.2976 0.6096 11.00000 0.05 1.16
Q27 1 0.9289 0.3755 0.5618 11.00000 0.05 1.16
Q28 1 0.4108 0.3902 0.5665 11.00000 0.05 1.15
Q29 1 0.5049 0.3032 0.5852 11.00000 0.05 1.15
Q30 1 0.8842 0.5883 0.5810 11.00000 0.05 1.14
Q31 1 0.5934 0.2665 0.5267 11.00000 0.05 1.13
Q32 1 0.8600 0.4523 0.5601 11.00000 0.05 1.13
Q33 1 0.5215 0.3347 0.5863 11.00000 0.05 1.12
Q34 1 0.7932 0.5590 0.5486 11.00000 0.05 1.12
Q35 1 0.6667 0.3333 0.5178 10.33333 0.05 1.11
Q36 1 0.6805 0.4801 0.5960 11.00000 0.05 1.08
Q37 1 0.6667 0.3333 0.6321 10.33333 0.05 1.07
Q38 1 0.5073 0.2223 0.5947 11.00000 0.05 1.07
Q39 1 0.7952 0.5777 0.5642 11.00000 0.05 1.06
Q40 1 1.0411 0.5394 0.5838 11.00000 0.05 1.04
Q41 1 0.5689 0.4182 0.6057 11.00000 0.05 1.04
Q42 1 0.6860 0.5647 0.5469 11.00000 0.05 0.99
Q43 1 0.4415 0.4231 0.5676 11.00000 0.05 0.97
Q44 1 1.1135 0.5697 0.5197 11.00000 0.05 0.97
Q45 1 0.3882 0.3436 0.5920 11.00000 0.05 0.95
Q46 1 0.8748 0.5555 0.5403 11.00000 0.05 0.94
Q47 1 0.8107 0.5068 0.5705 11.00000 0.05 0.93
Q48 1 0.6548 0.6159 0.5927 11.00000 0.05 0.93
Q49 1 0.6531 0.4762 0.5920 11.00000 0.05 0.92
Q50 1 0.9057 0.3370 0.5521 11.00000 0.05 0.92
Q51 1 0.3695 0.5284 0.6445 11.00000 0.05 0.92
Q52 1 0.4919 0.3559 0.6642 11.00000 0.05 0.92
Q53 1 0.8651 0.5075 0.5528 11.00000 0.05 0.91
Q54 1 0.7427 0.4747 0.5380 11.00000 0.05 0.91
Q55 1 0.8833 0.5854 0.5530 11.00000 0.05 0.90
Q56 1 0.7520 0.6443 0.5949 11.00000 0.05 0.90
Q57 1 0.6516 0.5458 0.6052 11.00000 0.05 0.89
Q58 1 0.4563 0.5829 0.6201 11.00000 0.05 0.87
Q59 1 0.6931 0.5382 0.5716 11.00000 0.05 0.87
Q60 1 0.8017 0.5217 0.5659 11.00000 0.05 0.85
Q61 1 0.9096 0.4099 0.5431 11.00000 0.05 0.84
Q62 1 0.7990 0.4768 0.5335 11.00000 0.05 0.84
Q63 1 0.7718 0.4864 0.5289 11.00000 0.05 0.84
Q64 1 1.0414 0.5241 0.5557 11.00000 0.05 0.84
Q65 1 0.3986 0.4131 0.5907 11.00000 0.05 0.83
Q66 1 0.1044 0.2582 0.6029 11.00000 0.05 0.83
Q67 1 0.5455 0.2897 0.6242 11.00000 0.05 0.83
Q68 1 0.6048 0.3408 0.6014 11.00000 0.05 0.83
Q69 1 0.7597 0.5669 0.5386 11.00000 0.05 0.81
Q70 1 0.6937 0.5056 0.5486 11.00000 0.05 0.81
Q71 1 0.7996 0.6592 0.5890 11.00000 0.05 0.81
Q72 1 0.3184 0.2179 0.5710 11.00000 0.05 0.80
Q73 1 0.7435 0.5383 0.5666 11.00000 0.05 0.80
Q74 1 0.5164 0.4890 0.5892 11.00000 0.05 0.79
Q75 1 0.4630 0.2953 0.5774 11.00000 0.05 0.79
Q76 1 0.6422 0.4158 0.6682 11.00000 0.05 0.78
Q77 1 0.4449 0.1968 0.6185 11.00000 0.05 0.78
Q78 1 0.3869 0.1996 0.5903 11.00000 0.05 0.78
Q79 1 0.9231 0.4982 0.5576 11.00000 0.05 0.78
Q80 1 0.6252 0.4150 0.5605 11.00000 0.05 0.78
Q81 1 1.0924 0.6064 0.5479 11.00000 0.05 0.77
Q82 1 0.4462 0.3476 0.5855 11.00000 0.05 0.77
Q83 1 1.0090 0.7041 0.5617 11.00000 0.05 0.77
Q84 1 0.8712 0.4793 0.5203 11.00000 0.05 0.76
Q85 1 0.8924 0.6213 0.5425 11.00000 0.05 0.74
Q86 1 0.7721 0.5817 0.5727 11.00000 0.05 0.74
Q87 1 0.7366 0.6926 0.5982 11.00000 0.05 0.73
Q88 1 0.8448 0.4394 0.5535 11.00000 0.05 0.73
Q89 1 0.7450 0.5253 0.5729 11.00000 0.05 0.73
Q90 1 1.0507 0.4959 0.5748 11.00000 0.05 0.72
Q91 1 0.8009 0.7311 0.5666 11.00000 0.05 0.72
Q92 1 0.6277 0.4231 0.5082 11.00000 0.05 0.72
Q93 1 0.7974 0.4416 0.5136 11.00000 0.05 0.71
Q94 1 0.5571 0.2981 0.6005 11.00000 0.05 0.71
Q95 1 0.7846 0.6593 0.5566 11.00000 0.05 0.71
Q96 1 0.6542 0.4349 0.6382 11.00000 0.05 0.70
Q97 1 0.7825 0.6137 0.5808 11.00000 0.05 0.70
Q98 1 0.5501 0.4726 0.5329 11.00000 0.05 0.69
Q99 1 1.0664 0.4490 0.5506 11.00000 0.05 0.68
Q100 1 0.8514 0.6367 0.5157 11.00000 0.05 0.67
Q101 1 0.5553 0.3530 0.6122 11.00000 0.05 0.67
Q102 1 1.0041 0.6706 0.5618 11.00000 0.05 0.67
Q103 1 0.8593 0.3587 0.5549 11.00000 0.05 0.67
Q104 1 0.4330 0.1864 0.6101 11.00000 0.05 0.67
Q105 1 0.9248 0.6044 0.5433 11.00000 0.05 0.66
Q106 1 0.9800 0.6581 0.5512 11.00000 0.05 0.65
Q107 1 0.5009 0.6114 0.6560 11.00000 0.05 0.65
Q108 1 0.1577 0.2944 0.6101 11.00000 0.05 0.65
Q109 1 0.8319 0.6358 0.5482 11.00000 0.05 0.65
Q110 1 0.5723 0.3293 0.5138 11.00000 0.05 0.64
Q111 1 1.0467 0.6686 0.5279 11.00000 0.05 0.64
Q112 1 0.7368 0.6138 0.5311 11.00000 0.05 0.64
Q113 1 0.4902 0.2427 0.6228 11.00000 0.05 0.63
Q114 1 0.8692 0.4615 0.5509 11.00000 0.05 0.63
Q115 1 0.7076 0.5655 0.6637 11.00000 0.05 0.63
Q116 1 1.1549 0.7872 0.5479 11.00000 0.05 0.63
Q117 1 0.6306 0.4915 0.6157 11.00000 0.05 0.63
Q118 1 1.1190 0.5176 0.5106 11.00000 0.05 0.62
Q119 1 0.9744 0.5113 0.5356 11.00000 0.05 0.62
Q120 1 0.6723 0.4593 0.5192 11.00000 0.05 0.62
Q121 1 0.9796 0.6268 0.5261 11.00000 0.05 0.61
Q122 1 0.5918 0.3349 0.6666 11.00000 0.05 0.61
Q123 1 0.4409 0.3131 0.6031 11.00000 0.05 0.61
Q124 1 1.0906 0.6704 0.5719 11.00000 0.05 0.61
Q125 1 0.7430 0.7264 0.5721 11.00000 0.05 0.61
Q126 1 1.1846 0.6396 0.5424 11.00000 0.05 0.59
Q127 1 0.5833 0.4900 0.6686 11.00000 0.05 0.59
Q128 1 0.6679 0.6622 0.5954 11.00000 0.05 0.59
Q129 1 0.7868 0.7381 0.5576 11.00000 0.05 0.59
Q130 1 0.3911 0.6385 0.6245 11.00000 0.05 0.59
Q131 1 0.6101 0.3384 0.4768 11.00000 0.05 0.59
Q132 1 0.7448 0.5175 0.5242 11.00000 0.05 0.59
Q133 1 0.5924 0.5942 0.5721 11.00000 0.05 0.59
Q134 1 1.2331 0.6475 0.5353 11.00000 0.05 0.59
Q135 1 0.4475 0.1965 0.6344 11.00000 0.05 0.58
Q136 1 0.7914 0.6607 0.5669 11.00000 0.05 0.58
Q137 1 0.8208 0.5873 0.5227 11.00000 0.05 0.58
Q138 1 0.4437 0.3089 0.6095 11.00000 0.05 0.58
Q139 1 1.1389 0.5736 0.5329 11.00000 0.05 0.57
Q140 1 0.9821 0.5278 0.5263 11.00000 0.05 0.57
Q141 1 0.9473 0.5287 0.5335 11.00000 0.05 0.57
Q142 1 0.6647 0.5589 0.6309 11.00000 0.05 0.56
Q143 1 0.4958 0.6426 0.6518 11.00000 0.05 0.56
Q144 1 0.4335 0.6737 0.6427 11.00000 0.05 0.56
Q145 1 0.4798 0.4498 0.6626 11.00000 0.05 0.56
Q146 1 1.1199 0.6035 0.5684 11.00000 0.05 0.56
Q147 1 0.6668 0.4694 0.6454 11.00000 0.05 0.56
Q148 1 1.0320 0.4694 0.5478 11.00000 0.05 0.55
Q149 1 0.6169 0.4665 0.6800 11.00000 0.05 0.55
Q150 1 0.8518 0.5648 0.5289 11.00000 0.05 0.55
Q151 1 0.5791 0.4679 0.5821 11.00000 0.05 0.54
Q152 1 0.6243 0.6283 0.6095 11.00000 0.05 0.54
Q153 1 0.4213 0.6641 0.6364 11.00000 0.05 0.54
Q154 1 0.8254 0.5660 0.5549 11.00000 0.05 0.53
Q155 1 1.1419 0.7621 0.5378 11.00000 0.05 0.53
Q156 1 0.5166 0.5582 0.6572 11.00000 0.05 0.53
Q157 1 0.5398 0.5738 0.5699 11.00000 0.05 0.52
Q158 1 0.5948 0.2626 0.6160 11.00000 0.05 0.52
Q159 1 0.5218 0.4941 0.6320 11.00000 0.05 0.52
Q160 1 0.4624 0.5569 0.6075 11.00000 0.05 0.51
Q161 1 0.7724 0.5109 0.5521 11.00000 0.05 0.51
Q162 1 1.0465 0.7459 0.5530 11.00000 0.05 0.51
Q163 1 0.7335 0.5469 0.5965 11.00000 0.05 0.51
Q164 1 0.6444 0.4473 0.6791 11.00000 0.05 0.51
Q165 1 0.4490 0.4198 0.5856 11.00000 0.05 0.51
Q166 1 0.3118 0.1568 0.5808 11.00000 0.05 0.51
Q167 1 0.7529 0.6765 0.5370 11.00000 0.05 0.51
Q168 1 0.7027 0.4551 0.5287 11.00000 0.05 0.51
Q169 1 0.6013 0.6193 0.5475 11.00000 0.05 0.50
Q170 1 0.3661 0.3660 0.6453 11.00000 0.05 0.50
Q171 1 1.1593 0.5883 0.5633 11.00000 0.05 0.50
Q172 1 0.6037 0.5956 0.5638 11.00000 0.05 0.50
Q173 1 0.6675 0.4751 0.5442 11.00000 0.05 0.50
Q174 1 0.3438 0.4049 0.5771 11.00000 0.05 0.50
Q175 1 0.9026 0.6775 0.5205 11.00000 0.05 0.49
Q176 1 0.4801 0.5890 0.6320 11.00000 0.05 0.49
Q177 1 1.2526 0.5430 0.5515 11.00000 0.05 0.49
Q178 1 0.5484 0.4446 0.4935 11.00000 0.05 0.49
Q179 1 0.8261 0.6347 0.5086 11.00000 0.05 0.49
Q180 1 0.4061 0.4685 0.6145 11.00000 0.05 0.49
Q181 1 0.3288 0.5078 0.6099 11.00000 0.05 0.49
Q182 1 0.4534 0.3393 0.6728 11.00000 0.05 0.49
Q183 1 0.9187 0.4775 0.5301 11.00000 0.05 0.49
Q184 1 0.9378 0.6245 0.5044 11.00000 0.05 0.48
Q185 1 1.1421 0.7105 0.5576 11.00000 0.05 0.48
Q186 1 0.7699 0.6835 0.5482 11.00000 0.05 0.48
Q187 1 1.1098 0.4511 0.5147 11.00000 0.05 0.48
Q188 1 1.2251 0.5358 0.5509 11.00000 0.05 0.48
Q189 1 0.4067 0.1493 0.6576 11.00000 0.05 0.48
Q190 1 0.3661 0.4869 0.6042 11.00000 0.05 0.47
Q191 1 0.9543 0.6574 0.5635 11.00000 0.05 0.47
Q192 1 0.8313 0.7453 0.5804 11.00000 0.05 0.47
Q193 1 0.8131 0.6480 0.5685 11.00000 0.05 0.47
Q194 1 0.3170 0.2280 0.5967 11.00000 0.05 0.47
Q195 1 0.2337 0.1333 0.6418 11.00000 0.05 0.47
Q196 1 0.7442 0.6304 0.5474 11.00000 0.05 0.46
Q197 1 0.0404 0.3542 0.6213 11.00000 0.05 0.46
Q198 1 0.8764 0.6301 0.5375 11.00000 0.05 0.46
Q199 1 0.8476 0.4856 0.4950 11.00000 0.05 0.46
Q200 1 0.4312 0.6328 0.6665 11.00000 0.05 0.46
;
_shelx_res_checksum 71574
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.508
_oxdiff_exptl_absorpt_empirical_full_min 0.525
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.034 0.304 0.017 132 47 ' '
2 0.033 0.696 -0.017 131 41 ' '
3 -0.113 -0.095 0.167 3294 618 ' '
4 -0.029 0.671 0.316 132 40 ' '
5 0.004 0.367 0.351 132 44 ' '
6 0.000 0.000 0.317 10 1 ' '
7 -0.006 -0.005 0.500 3298 619 ' '
8 -0.005 0.633 0.649 132 43 ' '
9 0.029 0.329 0.684 131 48 ' '
10 0.000 0.000 0.683 10 2 ' '
11 -0.262 0.367 0.833 3294 618 ' '
12 0.338 1.033 0.017 131 44 ' '
13 0.300 0.971 0.684 132 47 ' '
14 0.329 0.300 0.316 131 43 ' '
15 0.304 0.338 0.983 132 40 ' '
16 0.367 0.362 0.649 132 41 ' '
17 0.362 0.995 0.351 132 48 ' '
18 0.333 0.667 0.349 11 3 ' '
19 0.333 0.667 0.984 11 1 ' '
20 0.633 0.638 0.351 132 47 ' '
21 0.671 0.700 0.684 131 44 ' '
22 0.662 0.966 0.983 131 43 ' '
23 0.638 0.004 0.649 132 40 ' '
24 0.700 1.029 0.316 132 41 ' '
25 0.696 0.662 0.017 132 48 ' '
26 0.667 0.333 0.016 11 2 ' '
27 0.667 0.333 0.651 11 1 ' '
_platon_squeeze_details
;
;