#------------------------------------------------------------------------------
#$Date: 2022-09-19 02:01:35 +0300 (Mon, 19 Sep 2022) $
#$Revision: 277969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/12/7711275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711275
loop_
_publ_author_name
'Huang, Guan-Rong'
'Brocha Silalahi, Rhone P.'
'Liao, Jian-Hong'
'Chiu, Tzu-Hao'
'Liu, Chen-Wei'
_publ_section_title
;
 Synthesis, Structural Studies, and Photophysical Properties of
 Heteroleptic Inverse-Coordination Clusters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02100E
_journal_year                    2022
_chemical_formula_sum            'C68 H104 Ag12 F6 I O12 P7 S12'
_chemical_formula_weight         3250.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-28 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.8379(8)
_cell_angle_beta                 90.4695(9)
_cell_angle_gamma                116.3596(8)
_cell_formula_units_Z            4
_cell_length_a                   21.4823(8)
_cell_length_b                   22.6593(9)
_cell_length_c                   23.8050(9)
_cell_measurement_reflns_used    9496
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.37
_cell_volume                     10183.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            75557
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.872
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_description       block
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.389
_refine_diff_density_min         -2.226
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2219
_refine_ls_number_reflns         35369
_refine_ls_number_restraints     929
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0415
_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/[σ²(Fo²)+(0.0396P)²+78.8237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30592
_reflns_number_total             35369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02100e2.cif
_cod_data_source_block           2c
_cod_database_code               7711275
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.524
_shelx_estimated_absorpt_t_max   0.755
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.64763(3) 0.88653(2) 0.23836(2) 0.03692(11) Uani 1 1 d . . . . .
Ag2 Ag 0.71603(3) 1.03373(2) 0.25536(2) 0.03544(11) Uani 1 1 d . . . . .
Ag3 Ag 0.58382(3) 0.95415(3) 0.17927(2) 0.04074(12) Uani 1 1 d . . . . .
Ag4 Ag 0.62411(3) 0.76977(2) 0.09272(2) 0.03342(11) Uani 1 1 d . . . . .
Ag5 Ag 0.70095(2) 0.84862(3) 0.00378(2) 0.03700(11) Uani 1 1 d . . . . .
Ag6 Ag 0.56304(3) 0.83993(2) 0.03857(2) 0.03526(11) Uani 1 1 d . . . . .
Ag7 Ag 0.80700(2) 0.87755(2) 0.19048(2) 0.03355(11) Uani 1 1 d . . . . .
Ag8 Ag 0.85852(3) 0.93295(3) 0.08519(2) 0.03937(12) Uani 1 1 d . . . . .
Ag9 Ag 0.87626(3) 1.02055(2) 0.20089(2) 0.03269(11) Uani 1 1 d . . . . .
Ag10 Ag 0.79496(3) 1.11421(3) 0.12143(2) 0.03807(12) Uani 1 1 d . . . . .
Ag11 Ag 0.78730(3) 1.03138(3) 0.01128(2) 0.03793(12) Uani 1 1 d . . . . .
Ag12 Ag 0.65789(3) 1.03223(3) 0.05680(2) 0.03927(12) Uani 1 1 d . . . . .
Ag13 Ag 0.62750(3) 0.54631(3) 0.40817(2) 0.04080(12) Uani 1 1 d . . . . .
Ag14 Ag 0.63129(3) 0.46334(2) 0.29442(2) 0.03592(11) Uani 1 1 d . . . . .
Ag15 Ag 0.69084(2) 0.60610(2) 0.30504(2) 0.03430(11) Uani 1 1 d . . . . .
Ag16 Ag 0.70202(3) 0.46307(3) 0.48605(3) 0.04560(13) Uani 1 1 d . . . . .
Ag17 Ag 0.84459(3) 0.48340(3) 0.46037(3) 0.04750(14) Uani 1 1 d . . . . .
Ag18 Ag 0.71725(3) 0.38794(3) 0.38173(3) 0.04947(14) Uani 1 1 d . . . . .
Ag19 Ag 0.76662(3) 0.64800(3) 0.49676(2) 0.04034(12) Uani 1 1 d . . . . .
Ag20 Ag 0.91389(3) 0.66771(3) 0.47714(2) 0.03954(12) Uani 1 1 d . . . . .
Ag21 Ag 0.85079(3) 0.73072(2) 0.41558(2) 0.03468(11) Uani 1 1 d . . . . .
Ag22 Ag 0.81724(4) 0.47916(4) 0.25536(3) 0.03843(17) Uani 0.7 1 d . . P A 1
Ag23 Ag 0.94156(3) 0.56748(3) 0.33737(2) 0.04557(13) Uani 1 1 d . . . . .
Ag24 Ag 0.87216(3) 0.62354(3) 0.27455(2) 0.04604(13) Uani 1 1 d . . . . .
Ag2B Ag 0.79419(10) 0.47048(10) 0.27878(9) 0.03843(17) Uani 0.3 1 d . . P A 2
C1 C 0.3904(4) 0.8015(5) 0.2238(4) 0.060(2) Uani 1 1 d . . . . .
H1A H 0.355769 0.775296 0.190234 0.072 Uiso 1 1 calc R U . . .
H1B H 0.405590 0.849828 0.224850 0.072 Uiso 1 1 calc R U . . .
C2 C 0.3584(5) 0.7822(5) 0.2783(4) 0.070(3) Uani 1 1 d . . . . .
H2A H 0.394608 0.806662 0.311126 0.084 Uiso 1 1 calc R U . . .
H2B H 0.321094 0.796348 0.284368 0.084 Uiso 1 1 calc R U . . .
C3 C 0.3281(6) 0.7077(6) 0.2772(6) 0.097(4) Uani 1 1 d . . . . .
H3A H 0.288626 0.683531 0.247678 0.145 Uiso 1 1 calc R U . . .
H3B H 0.312106 0.698575 0.314655 0.145 Uiso 1 1 calc R U . . .
H3C H 0.363968 0.692793 0.268597 0.145 Uiso 1 1 calc R U . . .
C4 C 0.4043(4) 0.6465(3) 0.1346(4) 0.061(2) Uani 1 1 d D . . . .
H4A H 0.352723 0.622566 0.131887 0.073 Uiso 1 1 calc R U . . .
H4B H 0.422571 0.651087 0.174223 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4313(8) 0.6076(6) 0.0934(5) 0.113(4) Uani 1 1 d D . . . .
H5A H 0.482941 0.631215 0.097270 0.135 Uiso 1 1 calc R U . . .
H5B H 0.416708 0.562775 0.102987 0.135 Uiso 1 1 calc R U . . .
C6 C 0.4051(10) 0.5994(5) 0.0334(6) 0.161(8) Uani 1 1 d D . . . .
H6A H 0.354369 0.582663 0.030726 0.241 Uiso 1 1 calc R U . . .
H6B H 0.416738 0.567220 0.008551 0.241 Uiso 1 1 calc R U . . .
H6C H 0.426950 0.642803 0.021338 0.241 Uiso 1 1 calc R U . . .
C7 C 0.7028(4) 0.9405(4) 0.4002(3) 0.0543(18) Uani 1 1 d . . . . .
H7A H 0.697611 0.895749 0.403909 0.065 Uiso 1 1 calc R U . . .
H7B H 0.667381 0.934170 0.369839 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6914(5) 0.9749(5) 0.4557(4) 0.071(2) Uani 1 1 d . . . . .
H8A H 0.644593 0.945929 0.466318 0.085 Uiso 1 1 calc R U . . .
H8B H 0.726209 0.979369 0.485807 0.085 Uiso 1 1 calc R U . . .
C9 C 0.6965(7) 1.0426(6) 0.4555(6) 0.100(4) Uani 1 1 d . . . . .
H9A H 0.739867 1.069921 0.439936 0.150 Uiso 1 1 calc R U . . .
H9B H 0.696505 1.064503 0.494790 0.150 Uiso 1 1 calc R U . . .
H9C H 0.656551 1.038006 0.431772 0.150 Uiso 1 1 calc R U . . .
C10 C 0.9315(7) 0.9781(8) 0.3332(4) 0.117(5) Uani 1 1 d D . . . .
H10A H 0.961160 1.026052 0.332209 0.140 Uiso 1 1 calc R U . . .
H10B H 0.920030 0.951694 0.293610 0.140 Uiso 1 1 calc R U . . .
C11 C 0.9681(8) 0.9522(9) 0.3713(5) 0.149(7) Uani 1 1 d D . . . .
H11A H 0.991374 0.986776 0.406344 0.179 Uiso 1 1 calc R U . . .
H11B H 0.932690 0.911469 0.383195 0.179 Uiso 1 1 calc R U . . .
C12 C 1.0198(10) 0.9363(10) 0.3421(7) 0.172(8) Uani 1 1 d D . . . .
H12A H 0.996371 0.899353 0.309292 0.258 Uiso 1 1 calc R U . . .
H12B H 1.043865 0.922904 0.368706 0.258 Uiso 1 1 calc R U . . .
H12C H 1.053753 0.975923 0.328735 0.258 Uiso 1 1 calc R U . . .
C13 C 0.6434(5) 1.1989(4) 0.2874(3) 0.064(2) Uani 1 1 d D . . . .
H13A H 0.633340 1.233347 0.274616 0.076 Uiso 1 1 calc R U . . .
H13B H 0.694713 1.216518 0.292704 0.076 Uiso 1 1 calc R U . . .
C14 C 0.6139(6) 1.1866(6) 0.3438(4) 0.089(3) Uani 1 1 d D . . . .
H14A H 0.623200 1.229710 0.369055 0.107 Uiso 1 1 calc R U . . .
H14B H 0.562817 1.157951 0.337624 0.107 Uiso 1 1 calc R U . . .
C15 C 0.6485(7) 1.1523(6) 0.3706(6) 0.105(4) Uani 1 1 d D . . . .
H15A H 0.663926 1.127769 0.340647 0.158 Uiso 1 1 calc R U . . .
H15B H 0.615296 1.120804 0.392166 0.158 Uiso 1 1 calc R U . . .
H15C H 0.688924 1.185914 0.396646 0.158 Uiso 1 1 calc R U . . .
C16 C 0.6191(4) 1.2013(5) 0.1316(5) 0.081(3) Uani 1 1 d D . . . .
H16A H 0.581452 1.197285 0.156690 0.097 Uiso 1 1 calc R U . . .
H16B H 0.599025 1.164660 0.097500 0.097 Uiso 1 1 calc R U . . .
C17 C 0.6479(5) 1.2669(5) 0.1137(6) 0.100(4) Uani 1 1 d D . . . .
H17A H 0.687443 1.272036 0.090612 0.120 Uiso 1 1 calc R U . . .
H17B H 0.665447 1.303514 0.147970 0.120 Uiso 1 1 calc R U . . .
C18 C 0.5910(5) 1.2715(6) 0.0784(6) 0.094(4) Uani 1 1 d D . . . .
H18A H 0.580723 1.241544 0.040942 0.142 Uiso 1 1 calc R U . . .
H18B H 0.607098 1.317763 0.073058 0.142 Uiso 1 1 calc R U . . .
H18C H 0.548644 1.257992 0.098514 0.142 Uiso 1 1 calc R U . . .
C19 C 0.6092(4) 1.0301(4) -0.1108(3) 0.0421(16) Uani 1 1 d . . . . .
H19A H 0.623512 1.074072 -0.084950 0.050 Uiso 1 1 calc R U . . .
H19B H 0.561357 0.999341 -0.103544 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6099(4) 1.0386(4) -0.1713(3) 0.0545(19) Uani 1 1 d . . . . .
H20A H 0.591965 0.993705 -0.196343 0.065 Uiso 1 1 calc R U . . .
H20B H 0.577120 1.057075 -0.178154 0.065 Uiso 1 1 calc R U . . .
C21 C 0.6786(5) 1.0825(5) -0.1887(4) 0.073(3) Uani 1 1 d . . . . .
H21A H 0.697297 1.127192 -0.164096 0.110 Uiso 1 1 calc R U . . .
H21B H 0.673306 1.086291 -0.228633 0.110 Uiso 1 1 calc R U . . .
H21C H 0.710824 1.063210 -0.184760 0.110 Uiso 1 1 calc R U . . .
C22 C 0.6074(4) 0.8668(4) -0.1838(3) 0.0437(16) Uani 1 1 d . . . . .
H22A H 0.633957 0.840703 -0.183379 0.052 Uiso 1 1 calc R U . . .
H22B H 0.638532 0.910844 -0.193320 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5439(4) 0.8289(4) -0.2282(3) 0.059(2) Uani 1 1 d . . . . .
H23A H 0.513490 0.784610 -0.218818 0.071 Uiso 1 1 calc R U . . .
H23B H 0.516540 0.854533 -0.227248 0.071 Uiso 1 1 calc R U . . .
C24 C 0.5675(6) 0.8193(5) -0.2879(4) 0.077(3) Uani 1 1 d . . . . .
H24A H 0.603914 0.862257 -0.294308 0.116 Uiso 1 1 calc R U . . .
H24B H 0.527680 0.802828 -0.316662 0.116 Uiso 1 1 calc R U . . .
H24C H 0.586100 0.786525 -0.290995 0.116 Uiso 1 1 calc R U . . .
C25 C 0.7250(8) 0.6565(4) -0.0360(4) 0.109(4) Uani 1 1 d . . . . .
H25A H 0.760347 0.639696 -0.040879 0.130 Uiso 1 1 calc R U . . .
H25B H 0.735878 0.692236 -0.058582 0.130 Uiso 1 1 calc R U . . .
C26 C 0.6421(6) 0.5921(4) -0.0572(4) 0.070(3) Uani 1 1 d . . . . .
H26A H 0.633017 0.555160 -0.036499 0.084 Uiso 1 1 calc R U . . .
H26B H 0.606825 0.608494 -0.048723 0.084 Uiso 1 1 calc R U . . .
C27 C 0.6387(8) 0.5690(7) -0.1177(5) 0.111(4) Uani 1 1 d . . . . .
H27A H 0.639248 0.603222 -0.138170 0.166 Uiso 1 1 calc R U . . .
H27B H 0.595509 0.527319 -0.129998 0.166 Uiso 1 1 calc R U . . .
H27C H 0.678906 0.560569 -0.126264 0.166 Uiso 1 1 calc R U . . .
C28 C 0.8500(5) 0.7002(5) 0.1034(4) 0.064(2) Uani 1 1 d . . . . .
H28A H 0.850348 0.663452 0.074410 0.077 Uiso 1 1 calc R U . . .
H28B H 0.807827 0.681021 0.124073 0.077 Uiso 1 1 calc R U . . .
C29 C 0.9128(5) 0.7294(6) 0.1442(5) 0.078(3) Uani 1 1 d . . . . .
H29A H 0.954642 0.751846 0.124010 0.093 Uiso 1 1 calc R U . . .
H29B H 0.917045 0.693132 0.159288 0.093 Uiso 1 1 calc R U . . .
C30 C 0.9098(5) 0.7807(5) 0.1943(5) 0.082(3) Uani 1 1 d . . . . .
H30A H 0.904892 0.816259 0.179311 0.123 Uiso 1 1 calc R U . . .
H30B H 0.952802 0.800354 0.220028 0.123 Uiso 1 1 calc R U . . .
H30C H 0.869665 0.758050 0.215383 0.123 Uiso 1 1 calc R U . . .
C31 C 1.0654(4) 1.0825(4) 0.0832(3) 0.0507(19) Uani 1 1 d . . . . .
H31A H 1.079247 1.108869 0.052352 0.061 Uiso 1 1 calc R U . . .
H31B H 1.040362 1.034257 0.065300 0.061 Uiso 1 1 calc R U . . .
C32 C 1.1286(4) 1.0957(5) 0.1200(4) 0.061(2) Uani 1 1 d . . . . .
H32A H 1.157167 1.078500 0.096721 0.073 Uiso 1 1 calc R U . . .
H32B H 1.113396 1.070049 0.151252 0.073 Uiso 1 1 calc R U . . .
C33 C 1.1738(4) 1.1683(5) 0.1462(4) 0.070(3) Uani 1 1 d . . . . .
H33A H 1.188324 1.194573 0.115794 0.104 Uiso 1 1 calc R U . . .
H33B H 1.215151 1.172747 0.167816 0.104 Uiso 1 1 calc R U . . .
H33C H 1.147359 1.185027 0.172007 0.104 Uiso 1 1 calc R U . . .
C34 C 1.0277(19) 1.2350(10) 0.0931(10) 0.079(5) Uani 0.5 1 d D . P B 1
H34A H 1.052339 1.231875 0.126925 0.095 Uiso 0.5 1 calc R U P B 1
H34B H 0.996512 1.254790 0.107105 0.095 Uiso 0.5 1 calc R U P B 1
C35 C 1.0815(11) 1.2817(9) 0.0587(9) 0.089(4) Uani 0.5 1 d D . P B 1
H35A H 1.113398 1.324446 0.084312 0.107 Uiso 0.5 1 calc R U P B 1
H35B H 1.109583 1.260318 0.040460 0.107 Uiso 0.5 1 calc R U P B 1
C36 C 1.0413(14) 1.2949(12) 0.0131(10) 0.103(5) Uani 0.5 1 d D . P B 1
H36A H 1.014547 1.253256 -0.014795 0.154 Uiso 0.5 1 calc R U P B 1
H36B H 1.074336 1.329086 -0.006473 0.154 Uiso 0.5 1 calc R U P B 1
H36C H 1.009422 1.310857 0.031328 0.154 Uiso 0.5 1 calc R U P B 1
C34B C 1.039(2) 1.2342(9) 0.0864(11) 0.079(5) Uani 0.5 1 d D . P B 2
H34C H 1.085457 1.235811 0.090038 0.095 Uiso 0.5 1 calc R U P B 2
H34D H 1.027347 1.249883 0.124492 0.095 Uiso 0.5 1 calc R U P B 2
C35B C 1.0343(11) 1.2747(9) 0.0428(11) 0.089(4) Uani 0.5 1 d D . P B 2
H35C H 1.073264 1.320743 0.051668 0.107 Uiso 0.5 1 calc R U P B 2
H35D H 1.037372 1.253112 0.003783 0.107 Uiso 0.5 1 calc R U P B 2
C36B C 0.9659(13) 1.2769(12) 0.0461(11) 0.103(5) Uani 0.5 1 d D . P B 2
H36D H 0.927908 1.232119 0.031018 0.154 Uiso 0.5 1 calc R U P B 2
H36E H 0.964768 1.308715 0.023428 0.154 Uiso 0.5 1 calc R U P B 2
H36F H 0.960157 1.291366 0.086136 0.154 Uiso 0.5 1 calc R U P B 2
C37 C 0.6085(4) 0.9614(3) 0.2746(3) 0.0343(14) Uani 1 1 d D . . . .
C38 C 0.5690(3) 0.9645(3) 0.3025(3) 0.0357(13) Uani 1 1 d D . . . .
C39 C 0.5159(4) 0.9715(4) 0.3388(3) 0.0446(16) Uani 1 1 d . . . . .
C40 C 0.5077(5) 0.9540(5) 0.3925(4) 0.067(2) Uani 1 1 d . . . . .
H40 H 0.536031 0.936595 0.406925 0.080 Uiso 1 1 calc R U . . .
C41 C 0.4575(6) 0.9624(6) 0.4249(4) 0.083(3) Uani 1 1 d . . . . .
H41 H 0.451845 0.951335 0.461859 0.099 Uiso 1 1 calc R U . . .
C42 C 0.4159(6) 0.9868(6) 0.4029(5) 0.084(3) Uani 1 1 d . . . . .
H42 H 0.381338 0.991781 0.425094 0.101 Uiso 1 1 calc R U . . .
C43 C 0.4229(5) 1.0038(6) 0.3508(5) 0.079(3) Uani 1 1 d . . . . .
H43 H 0.393427 1.020079 0.336320 0.095 Uiso 1 1 calc R U . . .
C44 C 0.4744(5) 0.9971(5) 0.3186(4) 0.063(2) Uani 1 1 d . . . . .
H44 H 0.480956 1.010329 0.282485 0.075 Uiso 1 1 calc R U . . .
C45 C 0.5883(4) 0.7543(4) 0.0025(3) 0.0386(15) Uani 1 1 d . . . . .
C46 C 0.5802(3) 0.7288(3) -0.0452(3) 0.0324(13) Uani 1 1 d . . . . .
C47 C 0.5692(3) 0.6957(3) -0.1044(3) 0.0327(13) Uani 1 1 d . . . . .
C48 C 0.5098(4) 0.6341(3) -0.1240(3) 0.0392(15) Uani 1 1 d . . . . .
H48 H 0.476868 0.614116 -0.098142 0.047 Uiso 1 1 calc R U . . .
C49 C 0.4994(4) 0.6027(4) -0.1806(3) 0.0431(16) Uani 1 1 d . . . . .
H49 H 0.459719 0.560680 -0.193614 0.052 Uiso 1 1 calc R U . . .
C50 C 0.5460(4) 0.6318(4) -0.2180(3) 0.0496(18) Uani 1 1 d . . . . .
H50 H 0.537862 0.610529 -0.257200 0.060 Uiso 1 1 calc R U . . .
C51 C 0.6047(4) 0.6917(4) -0.1995(3) 0.056(2) Uani 1 1 d . . . . .
H51 H 0.636850 0.711109 -0.226007 0.067 Uiso 1 1 calc R U . . .
C52 C 0.6173(4) 0.7238(3) -0.1433(3) 0.0442(16) Uani 1 1 d . . . . .
H52 H 0.658438 0.764759 -0.130862 0.053 Uiso 1 1 calc R U . . .
C53 C 0.9146(3) 0.9458(3) 0.1723(2) 0.0294(12) Uani 1 1 d . . . . .
C54 C 0.9659(3) 0.9392(3) 0.1625(3) 0.0326(13) Uani 1 1 d . . . . .
C55 C 1.0264(3) 0.9281(3) 0.1502(3) 0.0344(13) Uani 1 1 d . . . . .
C56 C 1.0813(4) 0.9498(4) 0.1928(3) 0.0525(19) Uani 1 1 d . . . . .
H56 H 1.078588 0.970696 0.230211 0.063 Uiso 1 1 calc R U . . .
C57 C 1.1398(4) 0.9409(5) 0.1802(4) 0.059(2) Uani 1 1 d . . . . .
H57 H 1.177604 0.956361 0.208784 0.071 Uiso 1 1 calc R U . . .
C58 C 1.1429(4) 0.9096(4) 0.1262(3) 0.0525(19) Uani 1 1 d . . . . .
H58 H 1.183182 0.903732 0.117582 0.063 Uiso 1 1 calc R U . . .
C59 C 1.0880(4) 0.8865(4) 0.0846(3) 0.0446(16) Uani 1 1 d . . . . .
H59 H 1.090082 0.863640 0.047860 0.053 Uiso 1 1 calc R U . . .
C60 C 1.0300(4) 0.8965(4) 0.0960(3) 0.0389(14) Uani 1 1 d . . . . .
H60 H 0.992965 0.881751 0.066880 0.047 Uiso 1 1 calc R U . . .
C61 C 0.7581(3) 1.1162(4) 0.0349(3) 0.0402(15) Uani 1 1 d D . . . .
C62 C 0.7594(3) 1.1535(3) 0.0092(3) 0.0382(14) Uani 1 1 d D . . . .
C63 C 0.7617(5) 1.2021(4) -0.0268(4) 0.0554(19) Uani 1 1 d . . . . .
C64 C 0.7052(6) 1.2158(5) -0.0328(4) 0.077(3) Uani 1 1 d . . . . .
H64 H 0.663957 1.192377 -0.015429 0.093 Uiso 1 1 calc R U . . .
C65 C 0.7089(8) 1.2638(7) -0.0643(6) 0.115(4) Uani 1 1 d . . . . .
H65 H 0.670464 1.273271 -0.068618 0.138 Uiso 1 1 calc R U . . .
C66 C 0.7694(10) 1.2970(8) -0.0889(7) 0.137(6) Uani 1 1 d . . . . .
H66 H 0.773301 1.331532 -0.108490 0.164 Uiso 1 1 calc R U . . .
C67 C 0.8228(9) 1.2821(8) -0.0859(7) 0.136(6) Uani 1 1 d . . . . .
H67 H 0.862779 1.303614 -0.105434 0.164 Uiso 1 1 calc R U . . .
C68 C 0.8196(6) 1.2352(6) -0.0543(5) 0.087(3) Uani 1 1 d . . . . .
H68 H 0.858219 1.225675 -0.051399 0.105 Uiso 1 1 calc R U . . .
C69 C 0.4808(5) 0.2857(4) 0.4676(4) 0.073(3) Uani 1 1 d D . . . .
H69A H 0.449952 0.307761 0.468613 0.088 Uiso 1 1 calc R U . . .
H69B H 0.509997 0.302491 0.504664 0.088 Uiso 1 1 calc R U . . .
C70 C 0.4366(4) 0.2101(4) 0.4595(5) 0.072(2) Uani 1 1 d D . . . .
H70A H 0.404452 0.200042 0.490015 0.086 Uiso 1 1 calc R U . . .
H70B H 0.407913 0.193474 0.422219 0.086 Uiso 1 1 calc R U . . .
C71 C 0.4804(6) 0.1737(5) 0.4613(5) 0.088(3) Uani 1 1 d D . . . .
H71A H 0.512005 0.183200 0.430961 0.131 Uiso 1 1 calc R U . . .
H71B H 0.449935 0.125272 0.455458 0.131 Uiso 1 1 calc R U . . .
H71C H 0.507738 0.188949 0.498623 0.131 Uiso 1 1 calc R U . . .
C72 C 0.4306(4) 0.3913(4) 0.3921(3) 0.0422(15) Uani 1 1 d . . . . .
H72A H 0.455377 0.440326 0.393645 0.051 Uiso 1 1 calc R U . . .
H72B H 0.421975 0.383330 0.431512 0.051 Uiso 1 1 calc R U . . .
C73 C 0.3629(4) 0.3612(4) 0.3552(3) 0.0520(18) Uani 1 1 d . . . . .
H73A H 0.336057 0.385971 0.368894 0.062 Uiso 1 1 calc R U . . .
H73B H 0.372733 0.366914 0.315440 0.062 Uiso 1 1 calc R U . . .
C74 C 0.3192(4) 0.2885(5) 0.3553(4) 0.071(3) Uani 1 1 d . . . . .
H74A H 0.346243 0.263929 0.343758 0.107 Uiso 1 1 calc R U . . .
H74B H 0.277551 0.271009 0.328255 0.107 Uiso 1 1 calc R U . . .
H74C H 0.305177 0.282846 0.393827 0.107 Uiso 1 1 calc R U . . .
C75 C 0.6478(4) 0.5623(3) 0.1079(3) 0.0397(15) Uani 1 1 d . . . . .
H75A H 0.652147 0.547194 0.067221 0.048 Uiso 1 1 calc R U . . .
H75B H 0.687571 0.607010 0.121926 0.048 Uiso 1 1 calc R U . . .
C76 C 0.5804(4) 0.5666(4) 0.1133(3) 0.0485(17) Uani 1 1 d . . . . .
H76A H 0.541049 0.521041 0.101858 0.058 Uiso 1 1 calc R U . . .
H76B H 0.576973 0.594484 0.086794 0.058 Uiso 1 1 calc R U . . .
C77 C 0.5743(5) 0.5967(5) 0.1741(4) 0.062(2) Uani 1 1 d . . . . .
H77A H 0.577170 0.569006 0.200419 0.093 Uiso 1 1 calc R U . . .
H77B H 0.529410 0.598153 0.175660 0.093 Uiso 1 1 calc R U . . .
H77C H 0.612365 0.642361 0.185166 0.093 Uiso 1 1 calc R U . . .
C78 C 0.7606(8) 0.4748(8) 0.0784(7) 0.075(4) Uani 0.7 1 d D . P C 1
H78A H 0.774296 0.493453 0.043282 0.090 Uiso 0.7 1 calc R U P C 1
H78B H 0.710194 0.443324 0.072047 0.090 Uiso 0.7 1 calc R U P C 1
C79 C 0.8008(9) 0.4347(8) 0.0868(6) 0.090(4) Uani 0.7 1 d D . P C 1
H79A H 0.850849 0.465348 0.098394 0.108 Uiso 0.7 1 calc R U P C 1
H79B H 0.781510 0.407553 0.116499 0.108 Uiso 0.7 1 calc R U P C 1
C80 C 0.7916(11) 0.3899(11) 0.0291(8) 0.145(8) Uani 0.7 1 d D . P C 1
H80A H 0.744353 0.352528 0.022962 0.218 Uiso 0.7 1 calc R U P C 1
H80B H 0.825783 0.372116 0.028410 0.218 Uiso 0.7 1 calc R U P C 1
H80C H 0.798757 0.415883 -0.001204 0.218 Uiso 0.7 1 calc R U P C 1
C78B C 0.7403(18) 0.4716(19) 0.0783(17) 0.075(4) Uani 0.3 1 d D . P C 2
H78C H 0.699307 0.470406 0.057891 0.090 Uiso 0.3 1 calc R U P C 2
H78D H 0.725785 0.429092 0.092338 0.090 Uiso 0.3 1 calc R U P C 2
C79B C 0.7987(16) 0.483(2) 0.0400(15) 0.090(4) Uani 0.3 1 d D . P C 2
H79C H 0.792324 0.437271 0.022583 0.108 Uiso 0.3 1 calc R U P C 2
H79D H 0.787765 0.500992 0.008408 0.108 Uiso 0.3 1 calc R U P C 2
C80B C 0.8758(18) 0.524(3) 0.056(2) 0.145(8) Uani 0.3 1 d D . P C 2
H80D H 0.884076 0.559386 0.089353 0.218 Uiso 0.3 1 calc R U P C 2
H80E H 0.897977 0.544325 0.023742 0.218 Uiso 0.3 1 calc R U P C 2
H80F H 0.895812 0.495034 0.065310 0.218 Uiso 0.3 1 calc R U P C 2
C81 C 0.7603(4) 0.8304(3) 0.4947(3) 0.0405(15) Uani 1 1 d . . . . .
H81A H 0.776721 0.798373 0.504042 0.049 Uiso 1 1 calc R U . . .
H81B H 0.748016 0.850429 0.530545 0.049 Uiso 1 1 calc R U . . .
C82 C 0.8171(4) 0.8842(4) 0.4713(3) 0.0502(18) Uani 1 1 d . . . . .
H82A H 0.801151 0.917009 0.463271 0.060 Uiso 1 1 calc R U . . .
H82B H 0.828047 0.864275 0.434690 0.060 Uiso 1 1 calc R U . . .
C83 C 0.8833(4) 0.9206(4) 0.5135(4) 0.064(2) Uani 1 1 d . . . . .
H83A H 0.872850 0.941323 0.549400 0.095 Uiso 1 1 calc R U . . .
H83B H 0.919972 0.955384 0.496859 0.095 Uiso 1 1 calc R U . . .
H83C H 0.899334 0.888177 0.521285 0.095 Uiso 1 1 calc R U . . .
C84 C 0.5947(4) 0.7233(4) 0.3338(3) 0.0432(16) Uani 1 1 d . . . . .
H84A H 0.595414 0.690163 0.301112 0.052 Uiso 1 1 calc R U . . .
H84B H 0.633141 0.767812 0.331872 0.052 Uiso 1 1 calc R U . . .
C85 C 0.5268(4) 0.7257(4) 0.3301(3) 0.0481(17) Uani 1 1 d . . . . .
H85A H 0.516554 0.730119 0.290838 0.058 Uiso 1 1 calc R U . . .
H85B H 0.489436 0.682847 0.337073 0.058 Uiso 1 1 calc R U . . .
C86 C 0.5255(8) 0.7808(7) 0.3707(6) 0.130(6) Uani 1 1 d . . . . .
H86A H 0.528487 0.773236 0.409760 0.194 Uiso 1 1 calc R U . . .
H86B H 0.481911 0.783263 0.363013 0.194 Uiso 1 1 calc R U . . .
H86C H 0.565226 0.823064 0.366782 0.194 Uiso 1 1 calc R U . . .
C87 C 0.8370(5) 0.6614(4) 0.6845(3) 0.0576(19) Uani 1 1 d D . . . .
H87A H 0.786395 0.637951 0.672151 0.069 Uiso 1 1 calc R U . D 1
H87B H 0.852553 0.710315 0.688942 0.069 Uiso 1 1 calc R U . D 1
C88 C 0.8498(12) 0.6457(12) 0.7412(6) 0.076(4) Uani 0.5 1 d D . P E 1
H88A H 0.899585 0.672522 0.756012 0.092 Uiso 0.5 1 calc R U P E 1
H88B H 0.837727 0.597507 0.736790 0.092 Uiso 0.5 1 calc R U P E 1
C89 C 0.803(4) 0.663(5) 0.783(3) 0.15(3) Uani 0.5 1 d D . P E 1
H89A H 0.780104 0.684787 0.764301 0.223 Uiso 0.5 1 calc R U P E 1
H89B H 0.832174 0.694494 0.817407 0.223 Uiso 0.5 1 calc R U P E 1
H89C H 0.768018 0.622420 0.793514 0.223 Uiso 0.5 1 calc R U P E 1
C88B C 0.8031(12) 0.6136(10) 0.7209(8) 0.076(4) Uani 0.5 1 d D . P E 2
H88C H 0.837196 0.602867 0.739464 0.092 Uiso 0.5 1 calc R U P E 2
H88D H 0.765732 0.571518 0.698319 0.092 Uiso 0.5 1 calc R U P E 2
C89B C 0.772(5) 0.648(5) 0.766(3) 0.15(3) Uani 0.5 1 d D . P E 2
H89D H 0.808645 0.692525 0.783902 0.223 Uiso 0.5 1 calc R U P E 2
H89E H 0.754600 0.620604 0.795581 0.223 Uiso 0.5 1 calc R U P E 2
H89F H 0.733937 0.652134 0.747653 0.223 Uiso 0.5 1 calc R U P E 2
C90 C 0.8743(4) 0.4987(4) 0.6405(3) 0.0463(18) Uani 1 1 d . . . . .
H90A H 0.913858 0.540941 0.660445 0.056 Uiso 1 1 calc R U . . .
H90B H 0.891699 0.477870 0.608516 0.056 Uiso 1 1 calc R U . . .
C91 C 0.8439(4) 0.4520(4) 0.6811(3) 0.0498(18) Uani 1 1 d . . . . .
H91A H 0.802631 0.411103 0.661372 0.060 Uiso 1 1 calc R U . . .
H91B H 0.828390 0.473954 0.713668 0.060 Uiso 1 1 calc R U . . .
C92 C 0.8974(5) 0.4323(5) 0.7036(4) 0.065(2) Uani 1 1 d . . . . .
H92A H 0.907069 0.404236 0.672295 0.098 Uiso 1 1 calc R U . . .
H92B H 0.878740 0.407142 0.734166 0.098 Uiso 1 1 calc R U . . .
H92C H 0.940583 0.472903 0.718614 0.098 Uiso 1 1 calc R U . . .
C93 C 0.9031(5) 0.3295(4) 0.4164(5) 0.085(3) Uani 1 1 d . . . . .
H93A H 0.948202 0.340959 0.399910 0.102 Uiso 1 1 calc R U . . .
H93B H 0.911250 0.362329 0.452382 0.102 Uiso 1 1 calc R U . . .
C94 C 0.8746(7) 0.2619(5) 0.4283(5) 0.093(4) Uani 1 1 d . . . . .
H94A H 0.832517 0.254014 0.448799 0.111 Uiso 1 1 calc R U . . .
H94B H 0.909284 0.260380 0.454878 0.111 Uiso 1 1 calc R U . . .
C95 C 0.8554(7) 0.2061(5) 0.3796(6) 0.103(4) Uani 1 1 d . . . . .
H95A H 0.815417 0.201665 0.356060 0.155 Uiso 1 1 calc R U . . .
H95B H 0.842988 0.164406 0.393715 0.155 Uiso 1 1 calc R U . . .
H95C H 0.895022 0.214734 0.356562 0.155 Uiso 1 1 calc R U . . .
C96 C 0.9011(14) 0.3188(8) 0.2554(8) 0.129(5) Uani 0.7 1 d D . P F 1
H96A H 0.851472 0.302255 0.241748 0.154 Uiso 0.7 1 calc R U P F 1
H96B H 0.905662 0.284171 0.272951 0.154 Uiso 0.7 1 calc R U P F 1
C97 C 0.9476(13) 0.3347(15) 0.2052(10) 0.193(10) Uani 0.7 1 d D . P F 1
H97A H 0.946066 0.293735 0.181226 0.231 Uiso 0.7 1 calc R U P F 1
H97B H 0.996655 0.367443 0.218562 0.231 Uiso 0.7 1 calc R U P F 1
C98 C 0.9089(17) 0.3656(15) 0.1739(9) 0.198(10) Uani 0.7 1 d D . P F 1
H98A H 0.931850 0.379137 0.139648 0.297 Uiso 0.7 1 calc R U P F 1
H98B H 0.860300 0.332087 0.162761 0.297 Uiso 0.7 1 calc R U P F 1
H98C H 0.910263 0.404884 0.199636 0.297 Uiso 0.7 1 calc R U P F 1
C96B C 0.907(3) 0.323(2) 0.252(2) 0.129(5) Uani 0.3 1 d D . P F 2
H96C H 0.895938 0.331123 0.214520 0.154 Uiso 0.3 1 calc R U P F 2
H96D H 0.866016 0.283612 0.260856 0.154 Uiso 0.3 1 calc R U P F 2
C97B C 0.973(3) 0.310(3) 0.250(3) 0.193(10) Uani 0.3 1 d D . P F 2
H97C H 0.977144 0.304935 0.290741 0.231 Uiso 0.3 1 calc R U P F 2
H97D H 0.950805 0.262593 0.228896 0.231 Uiso 0.3 1 calc R U P F 2
C98B C 1.050(3) 0.329(3) 0.237(3) 0.198(10) Uani 0.3 1 d D . P F 2
H98D H 1.051697 0.318093 0.195804 0.297 Uiso 0.3 1 calc R U P F 2
H98E H 1.067364 0.302980 0.256211 0.297 Uiso 0.3 1 calc R U P F 2
H98F H 1.079074 0.376748 0.251498 0.297 Uiso 0.3 1 calc R U P F 2
C99 C 1.0860(5) 0.7980(5) 0.2875(4) 0.075(3) Uani 1 1 d D . . . .
H99A H 1.102609 0.843999 0.310205 0.090 Uiso 1 1 calc R U . G 1
H99B H 1.044304 0.787635 0.261982 0.090 Uiso 1 1 calc R U . G 1
C100 C 1.1432(14) 0.7942(13) 0.2516(16) 0.123(8) Uani 0.5 1 d D . P H 1
H10C H 1.187974 0.816655 0.276114 0.148 Uiso 0.5 1 calc R U P H 1
H10D H 1.148085 0.819599 0.220542 0.148 Uiso 0.5 1 calc R U P H 1
C101 C 1.1305(17) 0.7228(13) 0.2246(14) 0.131(8) Uani 0.5 1 d D . P H 1
H10E H 1.161797 0.710906 0.245051 0.197 Uiso 0.5 1 calc R U P H 1
H10F H 1.139742 0.720777 0.184276 0.197 Uiso 0.5 1 calc R U P H 1
H10G H 1.081953 0.691134 0.227379 0.197 Uiso 0.5 1 calc R U P H 1
C00B C 1.1081(13) 0.7652(16) 0.2345(9) 0.123(8) Uani 0.5 1 d D . P H 2
H00A H 1.109732 0.787699 0.201989 0.148 Uiso 0.5 1 calc R U P H 2
H00B H 1.074712 0.717077 0.222972 0.148 Uiso 0.5 1 calc R U P H 2
C01B C 1.1814(14) 0.7734(18) 0.2520(14) 0.131(8) Uani 0.5 1 d D . P H 2
H01A H 1.213163 0.821128 0.265650 0.197 Uiso 0.5 1 calc R U P H 2
H01B H 1.199073 0.755776 0.218784 0.197 Uiso 0.5 1 calc R U P H 2
H01C H 1.178481 0.748630 0.282599 0.197 Uiso 0.5 1 calc R U P H 2
C102 C 1.1079(4) 0.8450(4) 0.4493(4) 0.066(2) Uani 1 1 d D . . . .
H10H H 1.147837 0.855881 0.425640 0.079 Uiso 1 1 calc R U . . .
H10I H 1.107354 0.811850 0.471741 0.079 Uiso 1 1 calc R U . . .
C103 C 1.1159(6) 0.9081(5) 0.4894(5) 0.107(4) Uani 1 1 d D . . . .
H10J H 1.161742 0.930431 0.512428 0.128 Uiso 1 1 calc R U . . .
H10K H 1.112127 0.939950 0.467490 0.128 Uiso 1 1 calc R U . . .
C104 C 1.0581(6) 0.8851(8) 0.5268(5) 0.156(8) Uani 1 1 d D . . . .
H10L H 1.014359 0.875766 0.505689 0.234 Uiso 1 1 calc R U . . .
H10M H 1.068159 0.920297 0.560778 0.234 Uiso 1 1 calc R U . . .
H10N H 1.053770 0.844190 0.538600 0.234 Uiso 1 1 calc R U . . .
C105 C 0.5825(3) 0.5310(3) 0.3146(2) 0.0287(12) Uani 1 1 d . . . . .
C106 C 0.5297(3) 0.5352(3) 0.3189(3) 0.0321(13) Uani 1 1 d . . . . .
C107 C 0.4655(3) 0.5423(3) 0.3236(3) 0.0415(15) Uani 1 1 d . . . . .
C108 C 0.4491(4) 0.5649(4) 0.3763(4) 0.0477(17) Uani 1 1 d . . . . .
H108 H 0.479314 0.575150 0.409771 0.057 Uiso 1 1 calc R U . . .
C109 C 0.3893(4) 0.5728(5) 0.3806(5) 0.069(2) Uani 1 1 d . . . . .
H109 H 0.378035 0.587845 0.417035 0.082 Uiso 1 1 calc R U . . .
C110 C 0.3465(5) 0.5591(5) 0.3331(6) 0.080(3) Uani 1 1 d . . . . .
H110 H 0.305455 0.564834 0.336437 0.096 Uiso 1 1 calc R U . . .
C111 C 0.3617(4) 0.5369(5) 0.2798(5) 0.078(3) Uani 1 1 d . . . . .
H111 H 0.331119 0.527678 0.246923 0.094 Uiso 1 1 calc R U . . .
C112 C 0.4223(4) 0.5277(4) 0.2740(4) 0.063(2) Uani 1 1 d . . . . .
H112 H 0.433220 0.512102 0.237557 0.076 Uiso 1 1 calc R U . . .
C113 C 0.7475(4) 0.3908(4) 0.4725(3) 0.0510(18) Uani 1 1 d D . . . .
C114 C 0.7449(3) 0.3528(3) 0.4997(3) 0.0449(16) Uani 1 1 d D . . . .
C115 C 0.7408(4) 0.3033(4) 0.5339(4) 0.0509(18) Uani 1 1 d . . . . .
C116 C 0.6757(5) 0.2512(6) 0.5379(6) 0.098(4) Uani 1 1 d . . . . .
H116 H 0.635059 0.249391 0.519999 0.117 Uiso 1 1 calc R U . . .
C117 C 0.6699(7) 0.2023(7) 0.5676(6) 0.117(5) Uani 1 1 d . . . . .
H117 H 0.625276 0.166458 0.569451 0.141 Uiso 1 1 calc R U . . .
C118 C 0.7279(7) 0.2048(6) 0.5946(5) 0.087(3) Uani 1 1 d . . . . .
H118 H 0.723471 0.170434 0.614577 0.105 Uiso 1 1 calc R U . . .
C119 C 0.7918(5) 0.2566(5) 0.5927(4) 0.064(2) Uani 1 1 d . . . . .
H119 H 0.831858 0.259114 0.612201 0.076 Uiso 1 1 calc R U . . .
C120 C 0.7984(4) 0.3056(4) 0.5625(4) 0.0536(19) Uani 1 1 d . . . . .
H120 H 0.843290 0.341463 0.561234 0.064 Uiso 1 1 calc R U . . .
C121 C 0.8729(3) 0.7430(3) 0.5071(3) 0.0355(14) Uani 1 1 d . . . . .
C122 C 0.8868(3) 0.7714(3) 0.5569(3) 0.0326(13) Uani 1 1 d . . . . .
C123 C 0.9051(3) 0.8058(3) 0.6153(3) 0.0367(14) Uani 1 1 d . . . . .
C124 C 0.8678(4) 0.8378(3) 0.6423(3) 0.0444(16) Uani 1 1 d . . . . .
H124 H 0.829945 0.838136 0.621618 0.053 Uiso 1 1 calc R U . . .
C125 C 0.8864(5) 0.8693(4) 0.6997(3) 0.060(2) Uani 1 1 d . . . . .
H125 H 0.861319 0.891370 0.718252 0.072 Uiso 1 1 calc R U . . .
C126 C 0.9409(5) 0.8686(4) 0.7295(4) 0.068(2) Uani 1 1 d . . . . .
H126 H 0.952713 0.889439 0.768820 0.082 Uiso 1 1 calc R U . . .
C127 C 0.9785(4) 0.8381(5) 0.7032(3) 0.063(2) Uani 1 1 d . . . . .
H127 H 1.016416 0.838370 0.724172 0.076 Uiso 1 1 calc R U . . .
C128 C 0.9613(4) 0.8071(4) 0.6462(3) 0.0503(18) Uani 1 1 d . . . . .
H128 H 0.987852 0.786530 0.627990 0.060 Uiso 1 1 calc R U . . .
C129 C 0.9190(8) 0.5562(11) 0.2425(6) 0.041(3) Uani 0.7 1 d D . P A 1
C130 C 0.9473(5) 0.5636(6) 0.2002(5) 0.047(2) Uani 0.7 1 d D . P A 1
C131 C 0.9782(6) 0.5672(6) 0.1441(5) 0.052(2) Uani 0.7 1 d . . P A 1
C132 C 0.9503(6) 0.5857(7) 0.1008(5) 0.060(2) Uani 0.7 1 d . . P A 1
H132 H 0.914036 0.598331 0.108014 0.071 Uiso 0.7 1 calc R U P A 1
C133 C 0.9750(7) 0.5857(8) 0.0482(5) 0.074(3) Uani 0.7 1 d . . P A 1
H133 H 0.954935 0.597352 0.018851 0.089 Uiso 0.7 1 calc R U P A 1
C134 C 1.0278(8) 0.5692(10) 0.0370(6) 0.096(4) Uani 0.7 1 d . . P A 1
H134 H 1.043590 0.568164 -0.000157 0.115 Uiso 0.7 1 calc R U P A 1
C135 C 1.0580(8) 0.5542(10) 0.0789(6) 0.092(4) Uani 0.7 1 d . . P A 1
H135 H 1.096894 0.545620 0.071666 0.110 Uiso 0.7 1 calc R U P A 1
C136 C 1.0324(7) 0.5512(9) 0.1328(6) 0.078(3) Uani 0.7 1 d . . P A 1
H136 H 1.052168 0.538298 0.161393 0.094 Uiso 0.7 1 calc R U P A 1
C137 C 0.936(2) 0.563(3) 0.2309(18) 0.041(3) Uani 0.3 1 d . . P A 2
C138 C 0.9052(12) 0.4913(13) 0.2158(11) 0.047(2) Uani 0.3 1 d . . P A 2
C139 C 0.9044(13) 0.4401(15) 0.1716(11) 0.052(2) Uani 0.3 1 d . . P A 2
C140 C 0.8422(15) 0.3746(15) 0.1542(12) 0.060(2) Uani 0.3 1 d . . P A 2
H140 H 0.799375 0.368131 0.169284 0.071 Uiso 0.3 1 calc R U P A 2
C141 C 0.8449(17) 0.3217(19) 0.1159(13) 0.074(3) Uani 0.3 1 d . . P A 2
H141 H 0.807505 0.277557 0.109527 0.089 Uiso 0.3 1 calc R U P A 2
C142 C 0.9007(19) 0.336(2) 0.0896(14) 0.096(4) Uani 0.3 1 d . . P A 2
H142 H 0.900102 0.302306 0.059306 0.115 Uiso 0.3 1 calc R U P A 2
C143 C 0.9614(19) 0.396(2) 0.1021(14) 0.092(4) Uani 0.3 1 d . . P A 2
H143 H 1.000275 0.401755 0.080969 0.110 Uiso 0.3 1 calc R U P A 2
C144 C 0.9662(17) 0.448(2) 0.1440(13) 0.078(3) Uani 0.3 1 d . . P A 2
H144 H 1.009023 0.487431 0.154689 0.094 Uiso 0.3 1 calc R U P A 2
F1 F 0.3113(4) 0.0598(4) 0.3909(4) 0.126(3) Uani 1 1 d . . . . .
F2 F 0.2819(4) 0.0246(5) 0.2995(4) 0.141(3) Uani 1 1 d . . . . .
F3 F 0.1707(5) -0.0235(6) 0.3197(4) 0.180(5) Uani 1 1 d . . . . .
F4 F 0.2029(5) 0.0086(6) 0.4125(4) 0.151(4) Uani 1 1 d . . . . .
F5 F 0.2489(5) -0.0495(4) 0.3595(5) 0.160(4) Uani 1 1 d . . . . .
F6 F 0.2373(6) 0.0830(5) 0.3525(5) 0.187(5) Uani 1 1 d . . . . .
F7 F 0.7577(8) 0.4907(6) 0.8244(7) 0.257(9) Uani 1 1 d . . . . .
F8 F 0.8200(6) 0.5904(5) 0.8726(6) 0.194(5) Uani 1 1 d . . . . .
F9 F 0.8567(9) 0.5158(14) 0.8363(6) 0.362(14) Uani 1 1 d . . . . .
F10 F 0.8673(9) 0.5406(6) 0.9156(9) 0.318(12) Uani 1 1 d . . . . .
F11 F 0.7828(5) 0.4445(4) 0.8850(5) 0.170(5) Uani 1 1 d . . . . .
F12 F 0.7557(13) 0.5217(9) 0.9097(9) 0.336(13) Uani 1 1 d . . . . .
I1 I 0.71737(2) 0.94449(2) 0.12156(2) 0.02497(8) Uani 1 1 d . . . . .
I2 I 0.78078(2) 0.55556(2) 0.38334(2) 0.02989(9) Uani 1 1 d . . . . .
O1 O 0.4504(2) 0.7870(2) 0.2196(2) 0.0427(12) Uani 1 1 d . . . . .
O2 O 0.4269(2) 0.7129(2) 0.1205(2) 0.0455(12) Uani 1 1 d . . . . .
O3 O 0.7691(3) 0.9789(3) 0.3853(2) 0.0628(15) Uani 1 1 d . . . . .
O4 O 0.8719(3) 0.9695(3) 0.3593(2) 0.0507(13) Uani 1 1 d . . . . .
O5 O 0.6143(2) 1.1380(2) 0.2434(2) 0.0410(11) Uani 1 1 d . . . . .
O6 O 0.6752(2) 1.1957(2) 0.1626(2) 0.0436(11) Uani 1 1 d . . . . .
O7 O 0.6572(2) 1.0027(2) -0.09924(18) 0.0323(9) Uani 1 1 d . . . . .
O8 O 0.5817(2) 0.8764(2) -0.12779(17) 0.0353(10) Uani 1 1 d . . . . .
O9 O 0.7231(3) 0.6824(2) 0.0261(2) 0.0523(14) Uani 1 1 d . . . . .
O10 O 0.8476(3) 0.7515(3) 0.0752(2) 0.0495(13) Uani 1 1 d . . . . .
O11 O 1.0204(2) 1.1018(2) 0.11919(17) 0.0328(9) Uani 1 1 d . . . . .
O12 O 0.9850(2) 1.1669(2) 0.0596(2) 0.0454(12) Uani 1 1 d D . . . .
O13 O 0.5242(3) 0.3022(2) 0.4225(2) 0.0505(12) Uani 1 1 d . . . . .
O14 O 0.4726(2) 0.3595(2) 0.3669(2) 0.0434(11) Uani 1 1 d . . . . .
O15 O 0.6486(2) 0.5142(2) 0.14199(18) 0.0328(9) Uani 1 1 d . . . . .
O16 O 0.7713(2) 0.5295(2) 0.12542(19) 0.0418(11) Uani 1 1 d D . . . .
O17 O 0.6985(2) 0.7945(2) 0.45358(18) 0.0333(9) Uani 1 1 d . . . . .
O18 O 0.6045(2) 0.7043(2) 0.38749(17) 0.0323(9) Uani 1 1 d . . . . .
O19 O 0.8746(2) 0.6407(2) 0.6404(2) 0.0432(11) Uani 1 1 d . . . . .
O20 O 0.8194(2) 0.5127(2) 0.6184(2) 0.0388(11) Uani 1 1 d . . . . .
O21 O 0.8528(3) 0.3327(3) 0.3754(3) 0.0650(17) Uani 1 1 d . . . . .
O22 O 0.9260(3) 0.3823(3) 0.2972(3) 0.075(2) Uani 1 1 d D . . . .
O23 O 1.0673(2) 0.7494(3) 0.3263(2) 0.0456(11) Uani 1 1 d . . . . .
O24 O 1.0432(2) 0.8171(2) 0.4127(2) 0.0438(11) Uani 1 1 d . . . . .
P1 P 0.48130(8) 0.77873(8) 0.16096(7) 0.0311(3) Uani 1 1 d . . . . .
P2 P 0.80503(9) 0.96716(8) 0.33058(7) 0.0322(3) Uani 1 1 d . . . . .
P3 P 0.65582(8) 1.13198(8) 0.19030(7) 0.0315(3) Uani 1 1 d . . . . .
P4 P 0.63171(8) 0.93435(8) -0.07762(6) 0.0265(3) Uani 1 1 d . . . . .
P5 P 0.77649(9) 0.75314(8) 0.06126(7) 0.0312(3) Uani 1 1 d . . . . .
P6 P 0.95590(8) 1.10684(8) 0.09261(6) 0.0275(3) Uani 1 1 d . . . . .
P7 P 0.54246(8) 0.36678(8) 0.39634(7) 0.0330(3) Uani 1 1 d . . . . .
P8 P 0.71972(8) 0.52627(8) 0.17326(7) 0.0300(3) Uani 1 1 d . . . . .
P9 P 0.67708(8) 0.72210(7) 0.41790(6) 0.0261(3) Uani 1 1 d . . . . .
P10 P 0.83816(8) 0.57678(8) 0.59154(7) 0.0321(3) Uani 1 1 d . . . . .
P11 P 0.87535(10) 0.39097(10) 0.34096(10) 0.0523(5) Uani 1 1 d . . . . .
P12 P 1.01305(8) 0.74692(9) 0.37123(7) 0.0349(4) Uani 1 1 d . . . . .
P13 P 0.24160(16) 0.01739(15) 0.35651(12) 0.0766(7) Uani 1 1 d . . . . .
P14 P 0.80758(16) 0.51471(17) 0.87403(15) 0.0886(9) Uani 1 1 d . . . . .
S1 S 0.56602(8) 0.76954(7) 0.18374(7) 0.0291(3) Uani 1 1 d . . . . .
S2 S 0.48884(8) 0.85033(7) 0.11786(7) 0.0297(3) Uani 1 1 d . . . . .
S3 S 0.74790(8) 0.87518(8) 0.28245(7) 0.0304(3) Uani 1 1 d . . . . .
S4 S 0.83205(8) 1.04785(7) 0.29441(6) 0.0296(3) Uani 1 1 d . . . . .
S5 S 0.74875(8) 1.13959(7) 0.21609(7) 0.0317(3) Uani 1 1 d . . . . .
S6 S 0.58683(8) 1.04937(8) 0.13669(7) 0.0344(3) Uani 1 1 d . . . . .
S7 S 0.57039(7) 0.93138(8) -0.01400(6) 0.0289(3) Uani 1 1 d . . . . .
S8 S 0.72045(8) 0.92724(8) -0.06513(6) 0.0286(3) Uani 1 1 d . . . . .
S9 S 0.72961(8) 0.76129(7) 0.13289(6) 0.0271(3) Uani 1 1 d . . . . .
S10 S 0.80430(8) 0.82361(7) 0.01326(6) 0.0276(3) Uani 1 1 d . . . . .
S11 S 0.91058(7) 1.12751(7) 0.16120(6) 0.0276(3) Uani 1 1 d . . . . .
S12 S 0.90096(7) 1.02677(8) 0.03049(6) 0.0297(3) Uani 1 1 d . . . . .
S13 S 0.58154(8) 0.44866(8) 0.45987(7) 0.0340(3) Uani 1 1 d . . . . .
S14 S 0.59925(8) 0.35749(7) 0.33242(7) 0.0329(3) Uani 1 1 d . . . . .
S15 S 0.69449(9) 0.44513(8) 0.20794(7) 0.0332(3) Uani 1 1 d . . . . .
S16 S 0.76564(8) 0.61802(8) 0.22248(7) 0.0339(3) Uani 1 1 d . . . . .
S17 S 0.74614(7) 0.72570(7) 0.36040(6) 0.0270(3) Uani 1 1 d . . . . .
S18 S 0.65655(8) 0.65797(8) 0.47237(6) 0.0294(3) Uani 1 1 d . . . . .
S19 S 0.74504(8) 0.56662(8) 0.56310(7) 0.0336(3) Uani 1 1 d . . . . .
S20 S 0.91203(8) 0.58593(8) 0.53803(7) 0.0342(3) Uani 1 1 d . . . . .
S21 S 0.93374(9) 0.47946(9) 0.39339(9) 0.0450(4) Uani 1 1 d . . . . .
S22 S 0.78503(10) 0.37258(10) 0.29910(9) 0.0517(5) Uani 1 1 d . . . . .
S23 S 1.00812(8) 0.67452(8) 0.41248(7) 0.0358(3) Uani 1 1 d . . . . .
S24 S 0.92603(8) 0.73991(9) 0.33350(7) 0.0376(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C37 Ag1 S3 125.82(15) . . ?
C37 Ag1 S1 122.01(17) . . ?
S3 Ag1 S1 105.10(5) . . ?
C37 Ag1 Ag2 49.71(17) . . ?
S3 Ag1 Ag2 96.91(4) . . ?
S1 Ag1 Ag2 153.46(4) . . ?
C37 Ag1 Ag3 49.78(14) . . ?
S3 Ag1 Ag3 154.59(4) . . ?
S1 Ag1 Ag3 94.43(4) . . ?
Ag2 Ag1 Ag3 60.572(17) . . ?
C37 Ag2 S4 127.45(15) . . ?
C37 Ag2 S5 127.35(15) . . ?
S4 Ag2 S5 102.89(5) . . ?
C37 Ag2 Ag1 49.44(15) . . ?
S4 Ag2 Ag1 94.93(4) . . ?
S5 Ag2 Ag1 149.85(4) . . ?
C37 Ag2 Ag3 49.53(14) . . ?
S4 Ag2 Ag3 150.22(4) . . ?
S5 Ag2 Ag3 94.55(4) . . ?
Ag1 Ag2 Ag3 60.143(17) . . ?
C37 Ag3 S6 124.19(15) . . ?
C37 Ag3 S2 122.35(16) . . ?
S6 Ag3 S2 104.54(5) . . ?
C37 Ag3 Ag1 48.94(16) . . ?
S6 Ag3 Ag1 153.94(4) . . ?
S2 Ag3 Ag1 97.56(4) . . ?
C37 Ag3 Ag2 48.96(17) . . ?
S6 Ag3 Ag2 96.66(4) . . ?
S2 Ag3 Ag2 155.89(4) . . ?
Ag1 Ag3 Ag2 59.286(17) . . ?
C37 Ag3 I1 103.26(18) . . ?
S6 Ag3 I1 98.00(4) . . ?
S2 Ag3 I1 97.87(4) . . ?
Ag1 Ag3 I1 64.974(16) . . ?
Ag2 Ag3 I1 67.476(16) . . ?
C45 Ag4 S1 133.26(17) . . ?
C45 Ag4 S9 127.60(16) . . ?
S1 Ag4 S9 97.32(5) . . ?
C45 Ag4 Ag6 50.68(17) . . ?
S1 Ag4 Ag6 96.83(4) . . ?
S9 Ag4 Ag6 151.22(4) . . ?
C45 Ag4 Ag5 52.18(19) . . ?
S1 Ag4 Ag5 147.27(4) . . ?
S9 Ag4 Ag5 94.60(4) . . ?
Ag6 Ag4 Ag5 61.090(16) . . ?
C45 Ag5 S8 120.40(15) . . ?
C45 Ag5 S10 114.98(15) . . ?
S8 Ag5 S10 110.98(5) . . ?
C45 Ag5 Ag6 48.01(15) . . ?
S8 Ag5 Ag6 96.94(4) . . ?
S10 Ag5 Ag6 151.90(4) . . ?
C45 Ag5 Ag4 45.90(15) . . ?
S8 Ag5 Ag4 154.35(4) . . ?
S10 Ag5 Ag4 94.41(4) . . ?
Ag6 Ag5 Ag4 57.534(16) . . ?
C45 Ag5 I1 103.89(16) . . ?
S8 Ag5 I1 100.96(4) . . ?
S10 Ag5 I1 102.50(4) . . ?
Ag6 Ag5 I1 67.781(16) . . ?
Ag4 Ag5 I1 68.776(16) . . ?
C45 Ag6 S2 130.48(17) . . ?
C45 Ag6 S7 125.10(16) . . ?
S2 Ag6 S7 101.76(5) . . ?
C45 Ag6 Ag4 48.20(16) . . ?
S2 Ag6 Ag4 96.55(4) . . ?
S7 Ag6 Ag4 152.85(4) . . ?
C45 Ag6 Ag5 51.99(18) . . ?
S2 Ag6 Ag5 148.52(4) . . ?
S7 Ag6 Ag5 93.45(4) . . ?
Ag4 Ag6 Ag5 61.376(16) . . ?
C53 Ag7 S9 125.55(15) . . ?
C53 Ag7 S3 130.30(15) . . ?
S9 Ag7 S3 101.54(5) . . ?
C53 Ag7 Ag9 49.35(16) . . ?
S9 Ag7 Ag9 150.59(4) . . ?
S3 Ag7 Ag9 97.05(4) . . ?
C53 Ag7 Ag8 49.55(15) . . ?
S9 Ag7 Ag8 92.61(4) . . ?
S3 Ag7 Ag8 152.93(4) . . ?
Ag9 Ag7 Ag8 61.966(16) . . ?
C53 Ag8 S12 120.54(16) . . ?
C53 Ag8 S10 123.48(16) . . ?
S12 Ag8 S10 107.69(5) . . ?
C53 Ag8 Ag7 47.75(15) . . ?
S12 Ag8 Ag7 151.62(4) . . ?
S10 Ag8 Ag7 98.03(4) . . ?
C53 Ag8 Ag9 46.61(15) . . ?
S12 Ag8 Ag9 95.75(4) . . ?
S10 Ag8 Ag9 153.98(4) . . ?
Ag7 Ag8 Ag9 56.912(16) . . ?
C53 Ag8 I1 102.48(15) . . ?
S12 Ag8 I1 96.13(4) . . ?
S10 Ag8 I1 99.69(4) . . ?
Ag7 Ag8 I1 67.281(16) . . ?
Ag9 Ag8 I1 65.922(16) . . ?
C53 Ag9 S4 130.32(16) . . ?
C53 Ag9 S11 124.22(16) . . ?
S4 Ag9 S11 101.93(5) . . ?
C53 Ag9 Ag7 50.26(16) . . ?
S4 Ag9 Ag7 96.51(4) . . ?
S11 Ag9 Ag7 152.42(4) . . ?
C53 Ag9 Ag8 49.22(15) . . ?
S4 Ag9 Ag8 151.90(4) . . ?
S11 Ag9 Ag8 94.43(4) . . ?
Ag7 Ag9 Ag8 61.122(16) . . ?
C61 Ag10 S11 131.51(17) . . ?
C61 Ag10 S5 127.31(17) . . ?
S11 Ag10 S5 98.12(5) . . ?
C61 Ag10 Ag11 50.18(19) . . ?
S11 Ag10 Ag11 96.82(4) . . ?
S5 Ag10 Ag11 153.73(4) . . ?
C61 Ag10 Ag12 50.57(18) . . ?
S11 Ag10 Ag12 150.92(4) . . ?
S5 Ag10 Ag12 95.93(4) . . ?
Ag11 Ag10 Ag12 61.814(17) . . ?
C61 Ag11 S12 130.79(17) . . ?
C61 Ag11 S8 124.77(16) . . ?
S12 Ag11 S8 102.67(5) . . ?
C61 Ag11 Ag10 48.79(15) . . ?
S12 Ag11 Ag10 96.05(4) . . ?
S8 Ag11 Ag10 150.13(4) . . ?
C61 Ag11 Ag12 49.20(17) . . ?
S12 Ag11 Ag12 148.01(4) . . ?
S8 Ag11 Ag12 93.85(4) . . ?
Ag10 Ag11 Ag12 59.420(17) . . ?
C61 Ag12 S7 125.62(16) . . ?
C61 Ag12 S6 123.96(18) . . ?
S7 Ag12 S6 104.30(5) . . ?
C61 Ag12 Ag10 48.36(15) . . ?
S7 Ag12 Ag10 153.43(4) . . ?
S6 Ag12 Ag10 96.41(4) . . ?
C61 Ag12 Ag11 48.39(18) . . ?
S7 Ag12 Ag11 97.24(4) . . ?
S6 Ag12 Ag11 153.22(4) . . ?
Ag10 Ag12 Ag11 58.766(17) . . ?
C105 Ag13 S18 116.54(15) . . ?
C105 Ag13 S13 119.48(15) . . ?
S18 Ag13 S13 113.60(5) . . ?
C105 Ag13 Ag15 46.82(15) . . ?
S18 Ag13 Ag15 95.05(4) . . ?
S13 Ag13 Ag15 150.16(4) . . ?
C105 Ag13 Ag14 46.08(15) . . ?
S18 Ag13 Ag14 151.14(4) . . ?
S13 Ag13 Ag14 94.83(4) . . ?
Ag15 Ag13 Ag14 56.117(16) . . ?
C105 Ag13 Ag19 140.02(15) . . ?
S18 Ag13 Ag19 49.83(4) . . ?
S13 Ag13 Ag19 98.35(4) . . ?
Ag15 Ag13 Ag19 93.808(19) . . ?
Ag14 Ag13 Ag19 123.87(2) . . ?
C105 Ag14 S14 125.19(16) . . ?
C105 Ag14 S15 129.96(16) . . ?
S14 Ag14 S15 101.59(5) . . ?
C105 Ag14 Ag15 50.25(16) . . ?
S14 Ag14 Ag15 153.75(4) . . ?
S15 Ag14 Ag15 95.18(4) . . ?
C105 Ag14 Ag13 49.51(15) . . ?
S14 Ag14 Ag13 95.10(4) . . ?
S15 Ag14 Ag13 150.93(4) . . ?
Ag15 Ag14 Ag13 61.925(17) . . ?
C105 Ag15 S16 132.08(15) . . ?
C105 Ag15 S17 123.06(16) . . ?
S16 Ag15 S17 100.61(5) . . ?
C105 Ag15 Ag14 49.35(15) . . ?
S16 Ag15 Ag14 98.46(4) . . ?
S17 Ag15 Ag14 154.10(4) . . ?
C105 Ag15 Ag13 49.45(15) . . ?
S16 Ag15 Ag13 153.44(4) . . ?
S17 Ag15 Ag13 94.04(4) . . ?
Ag14 Ag15 Ag13 61.958(17) . . ?
C113 Ag16 S19 125.39(19) . . ?
C113 Ag16 S13 131.5(2) . . ?
S19 Ag16 S13 99.79(5) . . ?
C113 Ag16 Ag18 50.0(2) . . ?
S19 Ag16 Ag18 151.78(5) . . ?
S13 Ag16 Ag18 98.14(4) . . ?
C113 Ag16 Ag17 49.3(2) . . ?
S19 Ag16 Ag17 94.08(4) . . ?
S13 Ag16 Ag17 153.53(5) . . ?
Ag18 Ag16 Ag17 61.54(2) . . ?
C113 Ag17 S21 123.5(2) . . ?
C113 Ag17 S20 124.8(2) . . ?
S21 Ag17 S20 104.94(6) . . ?
C113 Ag17 Ag16 48.15(19) . . ?
S21 Ag17 Ag16 153.13(5) . . ?
S20 Ag17 Ag16 97.47(4) . . ?
C113 Ag17 Ag18 47.86(19) . . ?
S21 Ag17 Ag18 97.27(5) . . ?
S20 Ag17 Ag18 152.96(4) . . ?
Ag16 Ag17 Ag18 57.522(19) . . ?
C113 Ag18 S22 123.8(2) . . ?
C113 Ag18 S14 130.1(2) . . ?
S22 Ag18 S14 102.81(6) . . ?
C113 Ag18 Ag16 50.0(2) . . ?
S22 Ag18 Ag16 152.39(5) . . ?
S14 Ag18 Ag16 96.02(4) . . ?
C113 Ag18 Ag17 49.0(2) . . ?
S22 Ag18 Ag17 94.31(5) . . ?
S14 Ag18 Ag17 151.22(4) . . ?
Ag16 Ag18 Ag17 60.93(2) . . ?
C113 Ag18 Ag2B 136.1(2) . . ?
S22 Ag18 Ag2B 42.97(6) . . ?
S14 Ag18 Ag2B 89.60(5) . . ?
Ag16 Ag18 Ag2B 118.32(4) . . ?
Ag17 Ag18 Ag2B 87.37(4) . . ?
C121 Ag19 S19 119.34(17) . . ?
C121 Ag19 S18 118.43(16) . . ?
S19 Ag19 S18 111.41(5) . . ?
C121 Ag19 Ag21 46.53(16) . . ?
S19 Ag19 Ag21 152.34(4) . . ?
S18 Ag19 Ag21 95.41(4) . . ?
C121 Ag19 Ag20 47.63(16) . . ?
S19 Ag19 Ag20 94.90(4) . . ?
S18 Ag19 Ag20 152.77(4) . . ?
Ag21 Ag19 Ag20 57.724(16) . . ?
C121 Ag19 I2 101.73(16) . . ?
S19 Ag19 I2 97.23(4) . . ?
S18 Ag19 I2 104.16(4) . . ?
Ag21 Ag19 I2 68.637(17) . . ?
Ag20 Ag19 I2 64.174(16) . . ?
C121 Ag19 Ag13 144.51(16) . . ?
S19 Ag19 Ag13 94.36(4) . . ?
S18 Ag19 Ag13 49.36(4) . . ?
Ag21 Ag19 Ag13 98.32(2) . . ?
Ag20 Ag19 Ag13 124.36(2) . . ?
I2 Ag19 Ag13 60.255(16) . . ?
C121 Ag20 S23 130.25(18) . . ?
C121 Ag20 S20 121.28(17) . . ?
S23 Ag20 S20 103.44(6) . . ?
C121 Ag20 Ag21 47.73(16) . . ?
S23 Ag20 Ag21 98.15(4) . . ?
S20 Ag20 Ag21 154.23(4) . . ?
C121 Ag20 Ag19 49.01(17) . . ?
S23 Ag20 Ag19 151.69(4) . . ?
S20 Ag20 Ag19 95.09(4) . . ?
Ag21 Ag20 Ag19 59.800(17) . . ?
C121 Ag21 S24 132.27(18) . . ?
C121 Ag21 S17 129.48(18) . . ?
S24 Ag21 S17 97.26(5) . . ?
C121 Ag21 Ag20 50.54(17) . . ?
S24 Ag21 Ag20 94.67(4) . . ?
S17 Ag21 Ag20 150.40(4) . . ?
C121 Ag21 Ag19 50.67(18) . . ?
S24 Ag21 Ag19 147.68(5) . . ?
S17 Ag21 Ag19 94.48(4) . . ?
Ag20 Ag21 Ag19 62.476(17) . . ?
C129 Ag22 S15 130.7(5) . . ?
C129 Ag22 S22 129.8(5) . . ?
S15 Ag22 S22 97.39(6) . . ?
C129 Ag22 Ag24 49.4(5) . . ?
S15 Ag22 Ag24 99.27(4) . . ?
S22 Ag22 Ag24 147.82(5) . . ?
C129 Ag22 Ag23 49.1(4) . . ?
S15 Ag22 Ag23 153.04(5) . . ?
S22 Ag22 Ag23 95.44(5) . . ?
Ag24 Ag22 Ag23 59.21(2) . . ?
C129 Ag23 S21 128.9(5) . . ?
C137 Ag23 S21 130.2(13) . . ?
C129 Ag23 S23 129.0(5) . . ?
C137 Ag23 S23 124.6(13) . . ?
S21 Ag23 S23 100.73(6) . . ?
C129 Ag23 Ag24 49.0(5) . . ?
C137 Ag23 Ag24 53.5(12) . . ?
S21 Ag23 Ag24 149.23(5) . . ?
S23 Ag23 Ag24 95.08(4) . . ?
C129 Ag23 Ag22 46.9(4) . . ?
S21 Ag23 Ag22 96.59(5) . . ?
S23 Ag23 Ag22 149.70(5) . . ?
Ag24 Ag23 Ag22 59.14(2) . . ?
C137 Ag23 Ag2B 68.5(11) . . ?
S21 Ag23 Ag2B 88.93(6) . . ?
S23 Ag23 Ag2B 142.39(6) . . ?
Ag24 Ag23 Ag2B 63.13(4) . . ?
C129 Ag24 S24 130.8(5) . . ?
C137 Ag24 S24 125.9(12) . . ?
C129 Ag24 S16 122.3(5) . . ?
C137 Ag24 S16 122.1(11) . . ?
S24 Ag24 S16 102.26(6) . . ?
C129 Ag24 Ag22 48.2(5) . . ?
S24 Ag24 Ag22 155.14(5) . . ?
S16 Ag24 Ag22 93.42(4) . . ?
C129 Ag24 Ag23 50.2(4) . . ?
C137 Ag24 Ag23 55.4(10) . . ?
S24 Ag24 Ag23 98.09(4) . . ?
S16 Ag24 Ag23 152.49(4) . . ?
Ag22 Ag24 Ag23 61.65(2) . . ?
C137 Ag24 Ag2B 68.3(12) . . ?
S24 Ag24 Ag2B 144.69(6) . . ?
S16 Ag24 Ag2B 91.61(5) . . ?
Ag23 Ag24 Ag2B 61.39(4) . . ?
S22 Ag2B S15 109.11(10) . . ?
S22 Ag2B I2 110.23(9) . . ?
S15 Ag2B I2 106.26(8) . . ?
S22 Ag2B Ag23 99.67(8) . . ?
S15 Ag2B Ag23 149.57(9) . . ?
I2 Ag2B Ag23 71.49(5) . . ?
S22 Ag2B Ag24 154.90(10) . . ?
S15 Ag2B Ag24 94.92(7) . . ?
I2 Ag2B Ag24 68.04(4) . . ?
Ag23 Ag2B Ag24 55.48(4) . . ?
S22 Ag2B Ag18 49.15(7) . . ?
S15 Ag2B Ag18 103.82(8) . . ?
I2 Ag2B Ag18 65.14(4) . . ?
Ag23 Ag2B Ag18 102.37(6) . . ?
Ag24 Ag2B Ag18 132.71(7) . . ?
O1 C1 C2 107.6(6) . . ?
C3 C2 C1 112.8(9) . . ?
O2 C4 C5 108.8(7) . . ?
C6 C5 C4 111.8(12) . . ?
O3 C7 C8 109.8(7) . . ?
C9 C8 C7 115.0(9) . . ?
O4 C10 C11 103.5(9) . . ?
C12 C11 C10 112.3(11) . . ?
O5 C13 C14 112.1(7) . . ?
C15 C14 C13 107.6(9) . . ?
O6 C16 C17 109.2(7) . . ?
C16 C17 C18 109.5(8) . . ?
O7 C19 C20 109.7(6) . . ?
C21 C20 C19 115.7(7) . . ?
O8 C22 C23 107.5(6) . . ?
C24 C23 C22 110.0(7) . . ?
O9 C25 C26 104.6(7) . . ?
C27 C26 C25 107.3(9) . . ?
O10 C28 C29 110.2(8) . . ?
C28 C29 C30 111.2(8) . . ?
O11 C31 C32 108.1(6) . . ?
C31 C32 C33 114.8(8) . . ?
O12 C34 C35 113.2(16) . . ?
C36 C35 C34 107(3) . . ?
O12 C34B C35B 100.3(16) . . ?
C36B C35B C34B 108(3) . . ?
C38 C37 Ag1 139.0(6) . . ?
C38 C37 Ag2 136.1(5) . . ?
Ag1 C37 Ag2 80.8(2) . . ?
C38 C37 Ag3 115.5(5) . . ?
Ag1 C37 Ag3 81.3(2) . . ?
Ag2 C37 Ag3 81.5(2) . . ?
C37 C38 C39 177.0(7) . . ?
C44 C39 C40 119.5(8) . . ?
C44 C39 C38 118.6(7) . . ?
C40 C39 C38 121.8(7) . . ?
C41 C40 C39 119.3(10) . . ?
C42 C41 C40 119.6(10) . . ?
C43 C42 C41 121.9(9) . . ?
C42 C43 C44 118.8(10) . . ?
C39 C44 C43 120.8(9) . . ?
C46 C45 Ag4 153.1(5) . . ?
C46 C45 Ag6 125.7(5) . . ?
Ag4 C45 Ag6 81.1(2) . . ?
C46 C45 Ag5 99.5(5) . . ?
Ag4 C45 Ag5 81.9(2) . . ?
Ag6 C45 Ag5 80.0(2) . . ?
C45 C46 C47 178.8(8) . . ?
C52 C47 C48 118.8(6) . . ?
C52 C47 C46 120.9(6) . . ?
C48 C47 C46 120.3(6) . . ?
C49 C48 C47 120.1(7) . . ?
C50 C49 C48 120.1(6) . . ?
C49 C50 C51 120.6(7) . . ?
C52 C51 C50 121.0(7) . . ?
C51 C52 C47 119.4(6) . . ?
C54 C53 Ag9 143.8(5) . . ?
C54 C53 Ag7 134.5(5) . . ?
Ag9 C53 Ag7 80.4(2) . . ?
C54 C53 Ag8 106.6(4) . . ?
Ag9 C53 Ag8 84.2(2) . . ?
Ag7 C53 Ag8 82.7(2) . . ?
C53 C54 C55 177.6(7) . . ?
C60 C55 C56 119.8(6) . . ?
C60 C55 C54 120.0(6) . . ?
C56 C55 C54 120.2(6) . . ?
C57 C56 C55 119.8(7) . . ?
C58 C57 C56 119.9(7) . . ?
C57 C58 C59 120.4(7) . . ?
C58 C59 C60 120.5(7) . . ?
C59 C60 C55 119.5(6) . . ?
C62 C61 Ag10 139.2(7) . . ?
C62 C61 Ag11 129.1(6) . . ?
Ag10 C61 Ag11 81.0(2) . . ?
C62 C61 Ag12 124.3(5) . . ?
Ag10 C61 Ag12 81.1(2) . . ?
Ag11 C61 Ag12 82.4(3) . . ?
C61 C62 C63 178.1(8) . . ?
C68 C63 C64 118.2(9) . . ?
C68 C63 C62 121.3(8) . . ?
C64 C63 C62 120.5(8) . . ?
C63 C64 C65 120.3(12) . . ?
C66 C65 C64 118.6(12) . . ?
C67 C66 C65 121.7(13) . . ?
C66 C67 C68 119.6(15) . . ?
C63 C68 C67 121.3(12) . . ?
O13 C69 C70 110.7(7) . . ?
C71 C70 C69 112.2(8) . . ?
O14 C72 C73 107.8(6) . . ?
C74 C73 C72 113.4(7) . . ?
O15 C75 C76 108.7(5) . . ?
C75 C76 C77 112.3(6) . . ?
O16 C78 C79 115.7(12) . . ?
C80 C79 C78 105.5(13) . . ?
O16 C78B C79B 103(2) . . ?
C80B C79B C78B 128(3) . . ?
O17 C81 C82 110.9(6) . . ?
C81 C82 C83 111.2(6) . . ?
O18 C84 C85 109.7(5) . . ?
C86 C85 C84 113.3(8) . . ?
C88B C87 O19 114.7(10) . . ?
O19 C87 C88 111.3(10) . . ?
C87 C88 C89 107(3) . . ?
C87 C88B C89B 106(4) . . ?
O20 C90 C91 108.1(5) . . ?
C90 C91 C92 110.9(6) . . ?
C94 C93 O21 109.0(7) . . ?
C93 C94 C95 117.8(11) . . ?
O22 C96 C97 106.1(14) . . ?
C96 C97 C98 97.6(8) . . ?
O22 C96B C97B 105(3) . . ?
C98B C97B C96B 152(7) . . ?
O23 C99 C100 109.7(15) . . ?
O23 C99 C00B 104.4(15) . . ?
C99 C100 C101 114.8(18) . . ?
C99 C00B C01B 106.5(16) . . ?
O24 C102 C103 109.0(7) . . ?
C104 C103 C102 105.4(10) . . ?
C106 C105 Ag14 146.3(5) . . ?
C106 C105 Ag15 132.0(5) . . ?
Ag14 C105 Ag15 80.4(2) . . ?
C106 C105 Ag13 105.3(5) . . ?
Ag14 C105 Ag13 84.4(2) . . ?
Ag15 C105 Ag13 83.7(2) . . ?
C105 C106 C107 178.4(7) . . ?
C108 C107 C112 120.8(7) . . ?
C108 C107 C106 120.3(7) . . ?
C112 C107 C106 118.9(7) . . ?
C109 C108 C107 120.3(9) . . ?
C110 C109 C108 120.1(10) . . ?
C109 C110 C111 121.0(9) . . ?
C110 C111 C112 120.4(9) . . ?
C107 C112 C111 117.4(10) . . ?
C114 C113 Ag16 129.0(7) . . ?
C114 C113 Ag18 136.8(7) . . ?
Ag16 C113 Ag18 79.9(2) . . ?
C114 C113 Ag17 126.4(6) . . ?
Ag16 C113 Ag17 82.5(3) . . ?
Ag18 C113 Ag17 83.1(3) . . ?
C113 C114 C115 179.1(9) . . ?
C120 C115 C116 118.0(8) . . ?
C120 C115 C114 123.5(7) . . ?
C116 C115 C114 118.5(8) . . ?
C117 C116 C115 120.3(10) . . ?
C118 C117 C116 120.7(11) . . ?
C119 C118 C117 119.7(10) . . ?
C118 C119 C120 120.2(9) . . ?
C119 C120 C115 121.0(8) . . ?
C122 C121 Ag21 157.1(5) . . ?
C122 C121 Ag20 118.0(5) . . ?
Ag21 C121 Ag20 81.7(2) . . ?
C122 C121 Ag19 109.5(5) . . ?
Ag21 C121 Ag19 82.8(2) . . ?
Ag20 C121 Ag19 83.4(2) . . ?
C121 C122 C123 178.5(8) . . ?
C124 C123 C128 119.1(6) . . ?
C124 C123 C122 121.6(6) . . ?
C128 C123 C122 119.3(7) . . ?
C123 C124 C125 119.6(8) . . ?
C126 C125 C124 120.1(9) . . ?
C127 C126 C125 120.7(8) . . ?
C126 C127 C128 120.1(8) . . ?
C127 C128 C123 120.3(8) . . ?
C130 C129 Ag22 129.3(14) . . ?
C130 C129 Ag24 118.2(13) . . ?
Ag22 C129 Ag24 82.4(4) . . ?
C130 C129 Ag23 141.2(12) . . ?
Ag22 C129 Ag23 84.0(4) . . ?
Ag24 C129 Ag23 80.7(5) . . ?
C129 C130 C131 175.1(15) . . ?
C136 C131 C132 118.5(11) . . ?
C136 C131 C130 122.4(11) . . ?
C132 C131 C130 119.1(10) . . ?
C133 C132 C131 120.3(12) . . ?
C134 C133 C132 121.1(14) . . ?
C135 C134 C133 119.9(13) . . ?
C134 C135 C136 120.7(14) . . ?
C131 C136 C135 119.5(13) . . ?
C138 C137 Ag24 123(3) . . ?
C138 C137 Ag23 95(2) . . ?
Ag24 C137 Ag23 71.1(11) . . ?
C139 C138 C137 140(3) . . ?
C138 C139 C144 121(3) . . ?
C138 C139 C140 122(2) . . ?
C144 C139 C140 116(3) . . ?
C141 C140 C139 122(3) . . ?
C142 C141 C140 117(4) . . ?
C141 C142 C143 125(4) . . ?
C144 C143 C142 121(3) . . ?
C143 C144 C139 118(3) . . ?
Ag5 I1 Ag8 64.518(14) . . ?
Ag5 I1 Ag3 122.247(17) . . ?
Ag8 I1 Ag3 170.411(18) . . ?
Ag2B I2 Ag19 179.87(5) . . ?
C1 O1 P1 121.3(5) . . ?
C4 O2 P1 122.3(5) . . ?
C7 O3 P2 130.0(6) . . ?
C10 O4 P2 125.7(5) . . ?
C13 O5 P3 119.9(4) . . ?
C16 O6 P3 118.6(4) . . ?
C19 O7 P4 121.9(4) . . ?
C22 O8 P4 119.9(4) . . ?
C25 O9 P5 125.1(5) . . ?
C28 O10 P5 121.3(5) . . ?
C31 O11 P6 121.6(4) . . ?
C34B O12 P6 122.3(11) . . ?
C34 O12 P6 117.9(11) . . ?
C69 O13 P7 123.3(5) . . ?
C72 O14 P7 125.4(4) . . ?
C75 O15 P8 119.9(4) . . ?
C78 O16 P8 125.3(8) . . ?
C78B O16 P8 112.2(14) . . ?
C81 O17 P9 122.7(4) . . ?
C84 O18 P9 124.4(4) . . ?
C87 O19 P10 123.6(5) . . ?
C90 O20 P10 120.9(4) . . ?
C93 O21 P11 121.6(6) . . ?
C96B O22 P11 124(3) . . ?
C96 O22 P11 118.6(11) . . ?
C99 O23 P12 119.8(5) . . ?
C102 O24 P12 123.2(5) . . ?
O2 P1 O1 108.9(3) . . ?
O2 P1 S1 110.83(19) . . ?
O1 P1 S1 102.67(19) . . ?
O2 P1 S2 102.4(2) . . ?
O1 P1 S2 111.01(18) . . ?
S1 P1 S2 120.88(10) . . ?
O4 P2 O3 99.7(3) . . ?
O4 P2 S4 109.3(2) . . ?
O3 P2 S4 106.8(2) . . ?
O4 P2 S3 109.0(2) . . ?
O3 P2 S3 111.4(2) . . ?
S4 P2 S3 118.95(10) . . ?
O5 P3 O6 108.0(3) . . ?
O5 P3 S6 103.9(2) . . ?
O6 P3 S6 110.0(2) . . ?
O5 P3 S5 110.4(2) . . ?
O6 P3 S5 103.9(2) . . ?
S6 P3 S5 120.29(10) . . ?
O7 P4 O8 107.4(2) . . ?
O7 P4 S7 110.42(18) . . ?
O8 P4 S7 104.22(18) . . ?
O7 P4 S8 103.04(17) . . ?
O8 P4 S8 110.37(19) . . ?
S7 P4 S8 120.83(9) . . ?
O9 P5 O10 108.8(3) . . ?
O9 P5 S10 111.3(2) . . ?
O10 P5 S10 102.5(2) . . ?
O9 P5 S9 102.6(2) . . ?
O10 P5 S9 111.1(2) . . ?
S10 P5 S9 120.44(9) . . ?
O11 P6 O12 107.6(3) . . ?
O11 P6 S11 103.54(17) . . ?
O12 P6 S11 111.0(2) . . ?
O11 P6 S12 110.72(19) . . ?
O12 P6 S12 103.31(19) . . ?
S11 P6 S12 120.31(9) . . ?
O13 P7 O14 107.8(3) . . ?
O13 P7 S14 103.4(2) . . ?
O14 P7 S14 105.8(2) . . ?
O13 P7 S13 109.3(2) . . ?
O14 P7 S13 109.1(2) . . ?
S14 P7 S13 120.74(10) . . ?
O15 P8 O16 107.0(3) . . ?
O15 P8 S16 109.94(18) . . ?
O16 P8 S16 103.82(19) . . ?
O15 P8 S15 104.35(18) . . ?
O16 P8 S15 111.0(2) . . ?
S16 P8 S15 120.20(10) . . ?
O18 P9 O17 101.8(2) . . ?
O18 P9 S17 111.00(18) . . ?
O17 P9 S17 109.88(18) . . ?
O18 P9 S18 105.18(17) . . ?
O17 P9 S18 108.79(18) . . ?
S17 P9 S18 118.77(9) . . ?
O19 P10 O20 108.4(3) . . ?
O19 P10 S20 104.1(2) . . ?
O20 P10 S20 109.4(2) . . ?
O19 P10 S19 110.1(2) . . ?
O20 P10 S19 103.85(18) . . ?
S20 P10 S19 120.67(10) . . ?
O22 P11 O21 107.7(4) . . ?
O22 P11 S21 104.6(2) . . ?
O21 P11 S21 109.8(3) . . ?
O22 P11 S22 110.0(3) . . ?
O21 P11 S22 103.1(2) . . ?
S21 P11 S22 121.21(11) . . ?
O24 P12 O23 108.2(3) . . ?
O24 P12 S24 102.8(2) . . ?
O23 P12 S24 111.0(2) . . ?
O24 P12 S23 111.4(2) . . ?
O23 P12 S23 103.3(2) . . ?
S24 P12 S23 119.85(10) . . ?
F1 P13 F3 177.3(7) . . ?
F1 P13 F6 88.2(6) . . ?
F3 P13 F6 89.5(6) . . ?
F1 P13 F4 91.5(5) . . ?
F3 P13 F4 90.0(5) . . ?
F6 P13 F4 93.5(7) . . ?
F1 P13 F5 90.6(5) . . ?
F3 P13 F5 91.6(6) . . ?
F6 P13 F5 177.7(7) . . ?
F4 P13 F5 88.4(6) . . ?
F1 P13 F2 88.2(5) . . ?
F3 P13 F2 90.4(5) . . ?
F6 P13 F2 88.3(6) . . ?
F4 P13 F2 178.1(6) . . ?
F5 P13 F2 89.8(6) . . ?
F9 P14 F7 86.9(11) . . ?
F9 P14 F10 82.1(12) . . ?
F7 P14 F10 168.9(13) . . ?
F9 P14 F12 171.2(12) . . ?
F7 P14 F12 89.5(12) . . ?
F10 P14 F12 101.2(13) . . ?
F9 P14 F11 99.2(12) . . ?
F7 P14 F11 91.5(6) . . ?
F10 P14 F11 91.7(6) . . ?
F12 P14 F11 88.9(7) . . ?
F9 P14 F8 94.8(12) . . ?
F7 P14 F8 88.8(7) . . ?
F10 P14 F8 90.6(7) . . ?
F12 P14 F8 77.1(7) . . ?
F11 P14 F8 166.0(7) . . ?
P1 S1 Ag4 103.30(8) . . ?
P1 S1 Ag1 102.92(8) . . ?
Ag4 S1 Ag1 99.86(5) . . ?
P1 S2 Ag3 101.73(8) . . ?
P1 S2 Ag6 103.40(8) . . ?
Ag3 S2 Ag6 96.16(5) . . ?
P2 S3 Ag1 102.55(8) . . ?
P2 S3 Ag7 104.32(8) . . ?
Ag1 S3 Ag7 93.94(5) . . ?
P2 S4 Ag9 105.48(8) . . ?
P2 S4 Ag2 102.64(8) . . ?
Ag9 S4 Ag2 98.24(5) . . ?
P3 S5 Ag2 103.08(8) . . ?
P3 S5 Ag10 102.32(8) . . ?
Ag2 S5 Ag10 102.53(6) . . ?
P3 S6 Ag3 104.18(8) . . ?
P3 S6 Ag12 103.72(8) . . ?
Ag3 S6 Ag12 93.47(5) . . ?
P4 S7 Ag12 98.36(7) . . ?
P4 S7 Ag6 108.16(8) . . ?
Ag12 S7 Ag6 98.41(5) . . ?
P4 S8 Ag5 107.97(8) . . ?
P4 S8 Ag11 100.22(7) . . ?
Ag5 S8 Ag11 93.29(5) . . ?
P5 S9 Ag7 105.58(8) . . ?
P5 S9 Ag4 100.76(7) . . ?
Ag7 S9 Ag4 104.70(5) . . ?
P5 S10 Ag8 104.11(7) . . ?
P5 S10 Ag5 106.15(8) . . ?
Ag8 S10 Ag5 85.14(5) . . ?
P6 S11 Ag10 104.98(7) . . ?
P6 S11 Ag9 99.57(7) . . ?
Ag10 S11 Ag9 102.88(5) . . ?
P6 S12 Ag8 101.78(7) . . ?
P6 S12 Ag11 104.91(8) . . ?
Ag8 S12 Ag11 99.25(5) . . ?
P7 S13 Ag16 103.06(8) . . ?
P7 S13 Ag13 104.17(8) . . ?
Ag16 S13 Ag13 92.89(6) . . ?
P7 S14 Ag14 102.45(8) . . ?
P7 S14 Ag18 104.49(8) . . ?
Ag14 S14 Ag18 98.45(5) . . ?
P8 S15 Ag2B 107.47(9) . . ?
P8 S15 Ag14 104.48(8) . . ?
Ag2B S15 Ag14 86.27(7) . . ?
P8 S15 Ag22 97.30(8) . . ?
Ag14 S15 Ag22 101.73(6) . . ?
P8 S16 Ag15 102.75(8) . . ?
P8 S16 Ag24 104.92(8) . . ?
Ag15 S16 Ag24 98.23(6) . . ?
P9 S17 Ag15 101.76(7) . . ?
P9 S17 Ag21 105.98(7) . . ?
Ag15 S17 Ag21 101.43(5) . . ?
P9 S18 Ag13 104.23(7) . . ?
P9 S18 Ag19 109.23(8) . . ?
Ag13 S18 Ag19 80.81(5) . . ?
P10 S19 Ag16 102.31(8) . . ?
P10 S19 Ag19 107.60(8) . . ?
Ag16 S19 Ag19 96.16(6) . . ?
P10 S20 Ag20 106.74(8) . . ?
P10 S20 Ag17 100.37(8) . . ?
Ag20 S20 Ag17 94.09(6) . . ?
P11 S21 Ag17 99.77(10) . . ?
P11 S21 Ag23 105.15(11) . . ?
Ag17 S21 Ag23 100.16(6) . . ?
P11 S22 Ag2B 108.63(11) . . ?
P11 S22 Ag18 101.02(11) . . ?
Ag2B S22 Ag18 87.89(8) . . ?
P11 S22 Ag22 103.51(10) . . ?
Ag18 S22 Ag22 103.50(7) . . ?
P12 S23 Ag20 101.04(8) . . ?
P12 S23 Ag23 102.74(8) . . ?
Ag20 S23 Ag23 100.59(6) . . ?
P12 S24 Ag24 102.72(9) . . ?
P12 S24 Ag21 102.05(8) . . ?
Ag24 S24 Ag21 103.66(6) . . ?
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 C37 2.260(6) . ?
Ag1 S3 2.5206(16) . ?
Ag1 S1 2.5397(16) . ?
Ag1 Ag2 2.9367(7) . ?
Ag1 Ag3 2.9625(7) . ?
Ag2 C37 2.269(7) . ?
Ag2 S4 2.5159(16) . ?
Ag2 S5 2.5301(16) . ?
Ag2 Ag3 2.9751(7) . ?
Ag3 C37 2.288(6) . ?
Ag3 S6 2.5122(16) . ?
Ag3 S2 2.5193(16) . ?
Ag3 I1 3.2689(7) . ?
Ag4 C45 2.191(6) . ?
Ag4 S1 2.5089(16) . ?
Ag4 S9 2.5498(15) . ?
Ag4 Ag6 2.9043(7) . ?
Ag4 Ag5 3.0216(7) . ?
Ag5 C45 2.411(7) . ?
Ag5 S8 2.5275(15) . ?
Ag5 S10 2.5404(15) . ?
Ag5 Ag6 3.0133(7) . ?
Ag5 I1 3.1506(7) . ?
Ag6 C45 2.274(7) . ?
Ag6 S2 2.5279(16) . ?
Ag6 S7 2.5462(15) . ?
Ag7 C53 2.235(6) . ?
Ag7 S9 2.5344(15) . ?
Ag7 S3 2.5364(16) . ?
Ag7 Ag9 2.8656(7) . ?
Ag7 Ag8 2.9950(7) . ?
Ag8 C53 2.298(6) . ?
Ag8 S12 2.5080(16) . ?
Ag8 S10 2.5263(15) . ?
Ag8 Ag9 3.0190(7) . ?
Ag8 I1 3.2684(7) . ?
Ag9 C53 2.205(6) . ?
Ag9 S4 2.5153(15) . ?
Ag9 S11 2.5531(16) . ?
Ag10 C61 2.216(6) . ?
Ag10 S11 2.5211(15) . ?
Ag10 S5 2.5484(17) . ?
Ag10 Ag11 2.9092(7) . ?
Ag10 Ag12 2.9291(7) . ?
Ag11 C61 2.262(7) . ?
Ag11 S12 2.5311(15) . ?
Ag11 S8 2.5337(16) . ?
Ag11 Ag12 2.9989(7) . ?
Ag12 C61 2.290(7) . ?
Ag12 S7 2.5326(16) . ?
Ag12 S6 2.5336(17) . ?
Ag13 C105 2.327(6) . ?
Ag13 S18 2.5274(16) . ?
Ag13 S13 2.5291(17) . ?
Ag13 Ag15 3.0443(7) . ?
Ag13 Ag14 3.0452(7) . ?
Ag13 Ag19 3.2878(7) . ?
Ag14 C105 2.204(6) . ?
Ag14 S14 2.5162(16) . ?
Ag14 S15 2.5503(17) . ?
Ag14 Ag15 2.8643(7) . ?
Ag15 C105 2.233(6) . ?
Ag15 S16 2.5230(17) . ?
Ag15 S17 2.5275(15) . ?
Ag16 C113 2.234(7) . ?
Ag16 S19 2.5100(17) . ?
Ag16 S13 2.5194(17) . ?
Ag16 Ag18 2.8697(8) . ?
Ag16 Ag17 2.9733(8) . ?
Ag17 C113 2.274(8) . ?
Ag17 S21 2.524(2) . ?
Ag17 S20 2.5325(17) . ?
Ag17 Ag18 2.9907(8) . ?
Ag18 C113 2.234(8) . ?
Ag18 S22 2.525(2) . ?
Ag18 S14 2.5300(16) . ?
Ag18 Ag2B 3.335(2) . ?
Ag19 C121 2.313(7) . ?
Ag19 S19 2.5214(16) . ?
Ag19 S18 2.5448(16) . ?
Ag19 Ag21 2.9670(7) . ?
Ag19 Ag20 3.0444(7) . ?
Ag19 I2 3.2275(7) . ?
Ag20 C121 2.264(6) . ?
Ag20 S23 2.5190(17) . ?
Ag20 S20 2.5277(16) . ?
Ag20 Ag21 2.9025(7) . ?
Ag21 C121 2.171(6) . ?
Ag21 S24 2.5231(17) . ?
Ag21 S17 2.5429(15) . ?
Ag22 C129 2.174(16) . ?
Ag22 S15 2.5827(18) . ?
Ag22 S22 2.604(2) . ?
Ag22 Ag24 2.8908(10) . ?
Ag22 Ag23 2.9635(9) . ?
Ag23 C129 2.253(15) . ?
Ag23 C137 2.52(4) . ?
Ag23 S21 2.530(2) . ?
Ag23 S23 2.5535(17) . ?
Ag23 Ag24 2.8928(8) . ?
Ag23 Ag2B 3.082(2) . ?
Ag24 C129 2.213(17) . ?
Ag24 C137 2.46(5) . ?
Ag24 S24 2.5021(18) . ?
Ag24 S16 2.5366(17) . ?
Ag24 Ag2B 3.132(2) . ?
Ag2B S22 2.275(3) . ?
Ag2B S15 2.506(2) . ?
Ag2B I2 2.977(2) . ?
C1 O1 1.465(8) . ?
C1 C2 1.514(11) . ?
C2 C3 1.510(13) . ?
C4 O2 1.462(8) . ?
C4 C5 1.497(9) . ?
C5 C6 1.480(9) . ?
C7 O3 1.387(10) . ?
C7 C8 1.496(11) . ?
C8 C9 1.490(14) . ?
C10 O4 1.376(12) . ?
C10 C11 1.538(9) . ?
C11 C12 1.459(9) . ?
C13 O5 1.457(9) . ?
C13 C14 1.504(8) . ?
C14 C15 1.496(9) . ?
C16 O6 1.472(9) . ?
C16 C17 1.475(8) . ?
C17 C18 1.530(8) . ?
C19 O7 1.467(7) . ?
C19 C20 1.483(10) . ?
C20 C21 1.480(12) . ?
C22 O8 1.467(8) . ?
C22 C23 1.529(10) . ?
C23 C24 1.527(11) . ?
C25 O9 1.502(10) . ?
C25 C26 1.725(16) . ?
C26 C27 1.436(14) . ?
C28 O10 1.458(9) . ?
C28 C29 1.472(13) . ?
C29 C30 1.541(15) . ?
C31 O11 1.458(8) . ?
C31 C32 1.494(10) . ?
C32 C33 1.503(13) . ?
C34 O12 1.472(15) . ?
C34 C35 1.533(10) . ?
C35 C36 1.530(10) . ?
C34B O12 1.470(14) . ?
C34B C35B 1.52(2) . ?
C35B C36B 1.496(19) . ?
C37 C38 1.099(7) . ?
C38 C39 1.485(10) . ?
C39 C44 1.380(11) . ?
C39 C40 1.393(11) . ?
C40 C41 1.392(13) . ?
C41 C42 1.382(16) . ?
C42 C43 1.350(15) . ?
C43 C44 1.400(12) . ?
C45 C46 1.157(9) . ?
C46 C47 1.442(9) . ?
C47 C52 1.402(9) . ?
C47 C48 1.407(9) . ?
C48 C49 1.378(9) . ?
C49 C50 1.363(10) . ?
C50 C51 1.376(10) . ?
C51 C52 1.369(10) . ?
C53 C54 1.197(9) . ?
C54 C55 1.451(9) . ?
C55 C60 1.385(9) . ?
C55 C56 1.400(9) . ?
C56 C57 1.385(10) . ?
C57 C58 1.375(11) . ?
C58 C59 1.379(10) . ?
C59 C60 1.382(9) . ?
C61 C62 1.115(7) . ?
C62 C63 1.493(10) . ?
C63 C68 1.374(13) . ?
C63 C64 1.390(12) . ?
C64 C65 1.398(15) . ?
C65 C66 1.38(2) . ?
C66 C67 1.34(2) . ?
C67 C68 1.382(14) . ?
C69 O13 1.417(10) . ?
C69 C70 1.520(8) . ?
C70 C71 1.506(8) . ?
C72 O14 1.459(8) . ?
C72 C73 1.498(10) . ?
C73 C74 1.490(12) . ?
C75 O15 1.472(7) . ?
C75 C76 1.498(10) . ?
C76 C77 1.523(12) . ?
C78 O16 1.453(11) . ?
C78 C79 1.536(10) . ?
C79 C80 1.515(9) . ?
C78B O16 1.460(18) . ?
C78B C79B 1.51(2) . ?
C79B C80B 1.50(2) . ?
C81 O17 1.459(8) . ?
C81 C82 1.487(10) . ?
C82 C83 1.539(11) . ?
C84 O18 1.459(7) . ?
C84 C85 1.486(10) . ?
C85 C86 1.453(13) . ?
C87 C88B 1.444(15) . ?
C87 O19 1.468(9) . ?
C87 C88 1.507(9) . ?
C88 C89 1.544(10) . ?
C88B C89B 1.545(10) . ?
C90 O20 1.466(7) . ?
C90 C91 1.493(10) . ?
C91 C92 1.526(10) . ?
C93 C94 1.456(14) . ?
C93 O21 1.482(10) . ?
C94 C95 1.463(14) . ?
C96 O22 1.470(13) . ?
C96 C97 1.552(10) . ?
C97 C98 1.555(10) . ?
C96B O22 1.470(18) . ?
C96B C97B 1.57(2) . ?
C97B C98B 1.56(2) . ?
C99 O23 1.481(9) . ?
C99 C100 1.529(9) . ?
C99 C00B 1.540(9) . ?
C100 C101 1.534(10) . ?
C00B C01B 1.545(10) . ?
C102 O24 1.450(8) . ?
C102 C103 1.514(8) . ?
C103 C104 1.486(9) . ?
C105 C106 1.184(9) . ?
C106 C107 1.461(9) . ?
C107 C108 1.383(11) . ?
C107 C112 1.394(11) . ?
C108 C109 1.375(10) . ?
C109 C110 1.354(15) . ?
C110 C111 1.378(16) . ?
C111 C112 1.412(13) . ?
C113 C114 1.145(7) . ?
C114 C115 1.468(10) . ?
C115 C120 1.383(11) . ?
C115 C116 1.390(12) . ?
C116 C117 1.375(15) . ?
C117 C118 1.371(17) . ?
C118 C119 1.362(15) . ?
C119 C120 1.379(11) . ?
C121 C122 1.211(9) . ?
C122 C123 1.430(9) . ?
C123 C124 1.394(10) . ?
C123 C128 1.396(10) . ?
C124 C125 1.394(10) . ?
C125 C126 1.372(13) . ?
C126 C127 1.369(14) . ?
C127 C128 1.380(10) . ?
C129 C130 1.179(9) . ?
C130 C131 1.494(15) . ?
C131 C136 1.379(16) . ?
C131 C132 1.401(17) . ?
C132 C133 1.364(17) . ?
C133 C134 1.36(2) . ?
C134 C135 1.35(2) . ?
C135 C136 1.402(18) . ?
C137 C138 1.43(6) . ?
C138 C139 1.42(4) . ?
C139 C144 1.44(4) . ?
C139 C140 1.48(4) . ?
C140 C141 1.40(4) . ?
C141 C142 1.29(4) . ?
C142 C143 1.39(6) . ?
C143 C144 1.37(5) . ?
F1 P13 1.507(8) . ?
F2 P13 1.609(9) . ?
F3 P13 1.547(8) . ?
F4 P13 1.572(8) . ?
F5 P13 1.604(9) . ?
F6 P13 1.547(9) . ?
F7 P14 1.442(10) . ?
F8 P14 1.621(11) . ?
F9 P14 1.387(11) . ?
F10 P14 1.443(11) . ?
F11 P14 1.509(8) . ?
F12 P14 1.454(13) . ?
O1 P1 1.569(5) . ?
O2 P1 1.569(5) . ?
O3 P2 1.564(5) . ?
O4 P2 1.562(5) . ?
O5 P3 1.573(5) . ?
O6 P3 1.578(4) . ?
O7 P4 1.577(4) . ?
O8 P4 1.579(4) . ?
O9 P5 1.575(5) . ?
O10 P5 1.578(5) . ?
O11 P6 1.575(4) . ?
O12 P6 1.575(5) . ?
O13 P7 1.577(5) . ?
O14 P7 1.580(5) . ?
O15 P8 1.583(4) . ?
O16 P8 1.583(5) . ?
O17 P9 1.572(4) . ?
O18 P9 1.562(4) . ?
O19 P10 1.569(5) . ?
O20 P10 1.575(4) . ?
O21 P11 1.569(7) . ?
O22 P11 1.563(7) . ?
O23 P12 1.577(5) . ?
O24 P12 1.569(5) . ?
P1 S1 2.002(2) . ?
P1 S2 2.012(2) . ?
P2 S4 2.006(2) . ?
P2 S3 2.013(2) . ?
P3 S6 2.005(2) . ?
P3 S5 2.008(2) . ?
P4 S7 2.005(2) . ?
P4 S8 2.007(2) . ?
P5 S10 2.000(2) . ?
P5 S9 2.010(2) . ?
P6 S11 2.001(2) . ?
P6 S12 2.006(2) . ?
P7 S14 1.999(2) . ?
P7 S13 2.018(2) . ?
P8 S16 1.999(2) . ?
P8 S15 1.999(2) . ?
P9 S17 2.011(2) . ?
P9 S18 2.018(2) . ?
P10 S20 2.004(2) . ?
P10 S19 2.007(2) . ?
P11 S21 2.009(3) . ?
P11 S22 2.010(3) . ?
P12 S24 1.997(2) . ?
P12 S23 2.016(2) . ?
