#------------------------------------------------------------------------------
#$Date: 2022-09-19 02:01:35 +0300 (Mon, 19 Sep 2022) $
#$Revision: 277969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/12/7711277.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_7711277
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 Br F6 O12 P7 S12'
_chemical_formula_weight         3203.37
_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                99.8543(7)
_cell_angle_beta                 90.3872(7)
_cell_angle_gamma                116.2836(7)
_cell_formula_units_Z            4
_cell_length_a                   21.4279(7)
_cell_length_b                   22.7192(8)
_cell_length_c                   23.7146(7)
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.37
_cell_volume                     10153.9(6)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0196
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60899
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.875
_exptl_absorpt_coefficient_mu    3.070
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_description       plate
_exptl_crystal_F_000             6232
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2237
_refine_ls_number_reflns         35292
_refine_ls_number_restraints     1053
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0350
_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)+(0.0445P)²+45.1387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30058
_reflns_number_total             35292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02100e2.cif
_cod_data_source_block           2b
_cod_database_code               7711277
_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   0.514
_shelx_estimated_absorpt_t_max   0.862
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 0.85009(2) 0.11386(2) 0.26128(2) 0.03562(10) Uani 1 1 d . . . . .
Ag2 Ag 0.91179(3) 0.04721(2) 0.32306(2) 0.04183(11) Uani 1 1 d . . . . .
Ag3 Ag 0.78257(2) -0.03350(2) 0.24467(2) 0.03379(10) Uani 1 1 d . . . . .
Ag4 Ag 0.69399(2) 0.12217(2) 0.30893(2) 0.03228(9) Uani 1 1 d . . . . .
Ag5 Ag 0.64534(3) 0.06689(2) 0.41453(2) 0.04054(11) Uani 1 1 d . . . . .
Ag6 Ag 0.62537(2) -0.02100(2) 0.29921(2) 0.03225(9) Uani 1 1 d . . . . .
Ag7 Ag 0.87455(2) 0.22902(2) 0.40639(2) 0.03105(9) Uani 1 1 d . . . . .
Ag8 Ag 0.79772(2) 0.14846(2) 0.49344(2) 0.03891(11) Uani 1 1 d . . . . .
Ag9 Ag 0.93697(2) 0.15987(2) 0.46060(2) 0.03391(10) Uani 1 1 d . . . . .
Ag10 Ag 0.70636(2) -0.11249(2) 0.37815(2) 0.03538(10) Uani 1 1 d . . . . .
Ag11 Ag 0.71435(2) -0.02897(2) 0.48792(2) 0.03595(10) Uani 1 1 d . . . . .
Ag12 Ag 0.84393(2) -0.02954(2) 0.44221(2) 0.03723(10) Uani 1 1 d . . . . .
Ag13 Ag 0.87144(3) 0.45544(2) 0.09169(2) 0.04117(11) Uani 1 1 d . . . . .
Ag14 Ag 0.86682(2) 0.53730(2) 0.20587(2) 0.03437(10) Uani 1 1 d . . . . .
Ag15 Ag 0.80691(2) 0.39518(2) 0.19465(2) 0.03418(10) Uani 1 1 d . . . . .
Ag16 Ag 0.79801(2) 0.53636(2) 0.01551(2) 0.04248(11) Uani 1 1 d . . . . .
Ag17 Ag 0.65519(2) 0.51556(2) 0.04155(2) 0.04603(12) Uani 1 1 d . . . . .
Ag18 Ag 0.78220(2) 0.61113(2) 0.12028(2) 0.04476(11) Uani 1 1 d . . . . .
Ag19 Ag 0.73420(2) 0.35591(2) 0.00549(2) 0.04031(11) Uani 1 1 d . . . . .
Ag20 Ag 0.58674(2) 0.33553(2) 0.02419(2) 0.04007(11) Uani 1 1 d . . . . .
Ag21 Ag 0.64970(2) 0.27205(2) 0.08514(2) 0.03312(9) Uani 1 1 d . . . . .
Ag22 Ag 0.62914(2) 0.37796(3) 0.22426(2) 0.04650(12) Uani 1 1 d . . . . .
Ag23 Ag 0.55849(2) 0.43371(2) 0.16249(2) 0.04344(11) Uani 1 1 d . . . . .
Ag24 Ag 0.68333(3) 0.52231(3) 0.24375(3) 0.03985(13) Uani 0.8 1 d . . P A 1
Ag25 Ag 0.70850(12) 0.52716(11) 0.21503(12) 0.0351(5) Uani 0.2 1 d . . P A 2
Br1 Br 0.78315(3) 0.05629(2) 0.37885(2) 0.02646(11) Uani 1 1 d . . . . .
Br2 Br 0.72022(3) 0.44545(3) 0.11646(2) 0.03065(11) Uani 1 1 d . . . . .
C1 C 0.5583(7) 0.0004(10) 0.1643(9) 0.063(5) Uani 0.5 1 d D . P B 1
H1A H 0.565384 0.016740 0.206394 0.075 Uiso 0.5 1 calc R U P B 1
H1B H 0.539498 -0.048946 0.156982 0.075 Uiso 0.5 1 calc R U P B 1
C2 C 0.5052(6) 0.0191(6) 0.1377(6) 0.044(2) Uani 0.5 1 d D . P B 1
H2A H 0.497665 0.001565 0.095737 0.052 Uiso 0.5 1 calc R U P B 1
H2B H 0.459954 -0.003079 0.153888 0.052 Uiso 0.5 1 calc R U P B 1
C3 C 0.5280(8) 0.0944(6) 0.1482(8) 0.067(3) Uani 0.5 1 d D . P B 1
H3A H 0.524686 0.110306 0.188622 0.100 Uiso 0.5 1 calc R U P B 1
H3B H 0.497597 0.103361 0.123627 0.100 Uiso 0.5 1 calc R U P B 1
H3C H 0.576492 0.117711 0.139076 0.100 Uiso 0.5 1 calc R U P B 1
C1B C 0.5645(9) 0.0262(11) 0.1670(8) 0.063(5) Uani 0.5 1 d D . P B 2
H1B1 H 0.576936 0.053292 0.206426 0.075 Uiso 0.5 1 calc R U P B 2
H1B2 H 0.530625 -0.020510 0.168096 0.075 Uiso 0.5 1 calc R U P B 2
C2B C 0.5364(6) 0.0566(7) 0.1257(5) 0.044(2) Uani 0.5 1 d D . P B 2
H2B1 H 0.571435 0.102508 0.123367 0.052 Uiso 0.5 1 calc R U P B 2
H2B2 H 0.522726 0.028516 0.086637 0.052 Uiso 0.5 1 calc R U P B 2
C3B C 0.4731(7) 0.0569(8) 0.1544(8) 0.067(3) Uani 0.5 1 d D . P B 2
H3B1 H 0.442032 0.011621 0.160076 0.100 Uiso 0.5 1 calc R U P B 2
H3B2 H 0.447956 0.071506 0.129895 0.100 Uiso 0.5 1 calc R U P B 2
H3B3 H 0.488662 0.087615 0.191726 0.100 Uiso 0.5 1 calc R U P B 2
C4 C 0.7976(3) 0.0594(3) 0.0992(3) 0.0476(15) Uani 1 1 d . . . . .
H4A H 0.831691 0.064085 0.130072 0.057 Uiso 1 1 calc R U . . .
H4B H 0.804457 0.104730 0.095867 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8085(4) 0.0247(4) 0.0435(3) 0.0615(19) Uani 1 1 d . . . . .
H5A H 0.773531 0.020097 0.013405 0.074 Uiso 1 1 calc R U . . .
H5B H 0.855369 0.053204 0.032513 0.074 Uiso 1 1 calc R U . . .
C6 C 0.8032(5) -0.0426(4) 0.0441(4) 0.080(2) Uani 1 1 d . . . . .
H6A H 0.839451 -0.038489 0.072144 0.120 Uiso 1 1 calc R U . . .
H6B H 0.809752 -0.062138 0.005832 0.120 Uiso 1 1 calc R U . . .
H6C H 0.757047 -0.071447 0.054836 0.120 Uiso 1 1 calc R U . . .
C7 C 1.0951(3) 0.3528(3) 0.3634(3) 0.0499(16) Uani 1 1 d D . . . .
H7A H 1.075766 0.348249 0.323911 0.060 Uiso 1 1 calc R U . . .
H7B H 1.146685 0.376832 0.365189 0.060 Uiso 1 1 calc R U . . .
C8 C 1.0687(6) 0.3909(4) 0.4055(4) 0.100(3) Uani 1 1 d D . . . .
H8A H 1.083394 0.435800 0.396224 0.120 Uiso 1 1 calc R U . . .
H8B H 1.016964 0.367622 0.401385 0.120 Uiso 1 1 calc R U . . .
C9 C 1.0933(8) 0.3990(4) 0.4651(4) 0.142(6) Uani 1 1 d D . . . .
H9A H 1.081165 0.354913 0.474212 0.214 Uiso 1 1 calc R U . . .
H9B H 1.071184 0.421348 0.490590 0.214 Uiso 1 1 calc R U . . .
H9C H 1.144196 0.426101 0.470637 0.214 Uiso 1 1 calc R U . . .
C10 C 1.1084(3) 0.1965(4) 0.2732(3) 0.0520(17) Uani 1 1 d . . . . .
H10A H 1.093065 0.148279 0.271910 0.062 Uiso 1 1 calc R U . . .
H10B H 1.143526 0.222378 0.306643 0.062 Uiso 1 1 calc R U . . .
C11 C 1.1396(4) 0.2159(4) 0.2182(3) 0.0574(19) Uani 1 1 d . . . . .
H11A H 1.176326 0.201104 0.211101 0.069 Uiso 1 1 calc R U . . .
H11B H 1.102682 0.192330 0.185740 0.069 Uiso 1 1 calc R U . . .
C12 C 1.1706(5) 0.2897(4) 0.2199(4) 0.086(3) Uani 1 1 d . . . . .
H12A H 1.133363 0.303783 0.222001 0.129 Uiso 1 1 calc R U . . .
H12B H 1.194232 0.300050 0.185127 0.129 Uiso 1 1 calc R U . . .
H12C H 1.204390 0.313645 0.253835 0.129 Uiso 1 1 calc R U . . .
C13 C 0.8575(4) -0.1997(3) 0.2121(3) 0.0532(17) Uani 1 1 d . . . . .
H13A H 0.870412 -0.232671 0.224522 0.064 Uiso 1 1 calc R U . . .
H13B H 0.805892 -0.219198 0.207929 0.064 Uiso 1 1 calc R U . . .
C14 C 0.8845(5) -0.1862(4) 0.1567(3) 0.070(2) Uani 1 1 d . . . . .
H14A H 0.935942 -0.158990 0.162513 0.083 Uiso 1 1 calc R U . . .
H14B H 0.874307 -0.229084 0.130680 0.083 Uiso 1 1 calc R U . . .
C15 C 0.8538(6) -0.1508(5) 0.1296(4) 0.088(3) Uani 1 1 d . . . . .
H15A H 0.804488 -0.180935 0.116912 0.132 Uiso 1 1 calc R U . . .
H15B H 0.878867 -0.135933 0.096355 0.132 Uiso 1 1 calc R U . . .
H15C H 0.857457 -0.111916 0.157351 0.132 Uiso 1 1 calc R U . . .
C16 C 0.8807(4) -0.2003(4) 0.3700(4) 0.063(2) Uani 1 1 d . . . . .
H16A H 0.920566 -0.192774 0.346457 0.075 Uiso 1 1 calc R U . . .
H16B H 0.897733 -0.165998 0.405785 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8546(5) -0.2646(4) 0.3837(4) 0.079(3) Uani 1 1 d . . . . .
H17A H 0.839492 -0.298631 0.347662 0.095 Uiso 1 1 calc R U . . .
H17B H 0.813207 -0.272844 0.405378 0.095 Uiso 1 1 calc R U . . .
C18 C 0.9088(5) -0.2723(4) 0.4191(4) 0.082(3) Uani 1 1 d . . . . .
H18A H 0.953407 -0.254708 0.402084 0.123 Uiso 1 1 calc R U . . .
H18B H 0.893037 -0.319791 0.419762 0.123 Uiso 1 1 calc R U . . .
H18C H 0.914836 -0.247451 0.458512 0.123 Uiso 1 1 calc R U . . .
C19 C 0.4354(3) -0.0805(4) 0.4167(3) 0.0454(15) Uani 1 1 d . . . . .
H19A H 0.460860 -0.032209 0.433648 0.055 Uiso 1 1 calc R U . . .
H19B H 0.421597 -0.105792 0.448322 0.055 Uiso 1 1 calc R U . . .
C20 C 0.3717(3) -0.0944(4) 0.3791(3) 0.0582(19) Uani 1 1 d . . . . .
H20A H 0.342942 -0.076970 0.402076 0.070 Uiso 1 1 calc R U . . .
H20B H 0.386905 -0.069549 0.347325 0.070 Uiso 1 1 calc R U . . .
C21 C 0.3269(3) -0.1671(4) 0.3539(3) 0.065(2) Uani 1 1 d . . . . .
H21A H 0.354716 -0.184911 0.330830 0.098 Uiso 1 1 calc R U . . .
H21B H 0.287267 -0.171834 0.329487 0.098 Uiso 1 1 calc R U . . .
H21C H 0.309582 -0.191944 0.384996 0.098 Uiso 1 1 calc R U . . .
C22 C 0.4668(4) -0.2328(4) 0.4119(4) 0.084(3) Uani 1 1 d D . . . .
H22A H 0.482941 -0.245799 0.375001 0.100 Uiso 1 1 calc R U . C 1
H22B H 0.419147 -0.237308 0.404950 0.100 Uiso 1 1 calc R U . C 1
C23 C 0.4694(8) -0.2732(8) 0.4551(7) 0.083(3) Uani 0.5 1 d D . P D 1
H23A H 0.430864 -0.319253 0.445231 0.100 Uiso 0.5 1 calc R U P D 1
H23B H 0.464677 -0.252426 0.494055 0.100 Uiso 0.5 1 calc R U P D 1
C24 C 0.5397(9) -0.2746(11) 0.4535(9) 0.095(4) Uani 0.5 1 d D U P D 1
H24A H 0.548216 -0.285990 0.413469 0.142 Uiso 0.5 1 calc R U P D 1
H24B H 0.539405 -0.308261 0.474567 0.142 Uiso 0.5 1 calc R U P D 1
H24C H 0.576836 -0.230516 0.471358 0.142 Uiso 0.5 1 calc R U P D 1
C23B C 0.4171(7) -0.2812(8) 0.4437(7) 0.083(3) Uani 0.5 1 d D . P D 2
H23C H 0.387520 -0.324301 0.417714 0.100 Uiso 0.5 1 calc R U P D 2
H23D H 0.386640 -0.263526 0.463616 0.100 Uiso 0.5 1 calc R U P D 2
C24B C 0.4644(10) -0.2892(10) 0.4866(7) 0.095(4) Uani 0.5 1 d D U P D 2
H24D H 0.503068 -0.293217 0.467332 0.142 Uiso 0.5 1 calc R U P D 2
H24E H 0.437527 -0.329635 0.502191 0.142 Uiso 0.5 1 calc R U P D 2
H24F H 0.483206 -0.250094 0.518061 0.142 Uiso 0.5 1 calc R U P D 2
C25 C 0.6471(4) 0.2974(4) 0.3958(3) 0.0602(19) Uani 1 1 d . . . . .
H25A H 0.689838 0.317724 0.375965 0.072 Uiso 1 1 calc R U . . .
H25B H 0.644824 0.333124 0.424866 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5844(4) 0.2667(4) 0.3535(4) 0.071(2) Uani 1 1 d . . . . .
H26A H 0.579232 0.302456 0.338341 0.085 Uiso 1 1 calc R U . . .
H26B H 0.542251 0.243135 0.373032 0.085 Uiso 1 1 calc R U . . .
C27 C 0.5896(4) 0.2177(4) 0.3040(4) 0.076(2) Uani 1 1 d . . . . .
H27A H 0.630478 0.241207 0.283784 0.113 Uiso 1 1 calc R U . . .
H27B H 0.547237 0.198224 0.277267 0.113 Uiso 1 1 calc R U . . .
H27C H 0.594364 0.182087 0.318774 0.113 Uiso 1 1 calc R U . . .
C28 C 0.7843(7) 0.3409(5) 0.5366(4) 0.040(2) Uani 0.5 1 d D . P E 1
H28A H 0.786198 0.306618 0.556314 0.048 Uiso 0.5 1 calc R U P E 1
H28B H 0.744067 0.348599 0.549199 0.048 Uiso 0.5 1 calc R U P E 1
C29 C 0.8516(7) 0.4058(8) 0.5532(5) 0.049(2) Uani 0.5 1 d D . P E 1
H29A H 0.849841 0.440181 0.533537 0.059 Uiso 0.5 1 calc R U P E 1
H29B H 0.891916 0.398185 0.541038 0.059 Uiso 0.5 1 calc R U P E 1
C30 C 0.8606(7) 0.4304(6) 0.6183(5) 0.047(2) Uani 0.5 1 d D . P E 1
H30A H 0.824592 0.444502 0.629458 0.070 Uiso 0.5 1 calc R U P E 1
H30B H 0.906945 0.468313 0.629491 0.070 Uiso 0.5 1 calc R U P E 1
H30C H 0.855956 0.394047 0.637696 0.070 Uiso 0.5 1 calc R U P E 1
C28B C 0.7445(7) 0.3401(6) 0.5258(4) 0.040(2) Uani 0.5 1 d D . P E 2
H28C H 0.736654 0.378835 0.521100 0.048 Uiso 0.5 1 calc R U P E 2
H28D H 0.700085 0.303743 0.533707 0.048 Uiso 0.5 1 calc R U P E 2
C29B C 0.8014(6) 0.3593(6) 0.5721(6) 0.049(2) Uani 0.5 1 d D . P E 2
H29C H 0.807211 0.319239 0.575726 0.059 Uiso 0.5 1 calc R U P E 2
H29D H 0.787401 0.375153 0.609080 0.059 Uiso 0.5 1 calc R U P E 2
C30B C 0.8699(7) 0.4128(9) 0.5611(7) 0.047(2) Uani 0.5 1 d D . P E 2
H30D H 0.887939 0.395004 0.528063 0.070 Uiso 0.5 1 calc R U P E 2
H30E H 0.903292 0.427777 0.595104 0.070 Uiso 0.5 1 calc R U P E 2
H30F H 0.863455 0.450704 0.552926 0.070 Uiso 0.5 1 calc R U P E 2
C31 C 0.8914(3) -0.0302(3) 0.6109(2) 0.0368(13) Uani 1 1 d . . . . .
H31A H 0.876504 -0.074364 0.585365 0.044 Uiso 1 1 calc R U . . .
H31B H 0.939229 -0.000153 0.602802 0.044 Uiso 1 1 calc R U . . .
C32 C 0.8921(3) -0.0377(4) 0.6711(3) 0.0491(15) Uani 1 1 d . . . . .
H32A H 0.911547 0.007313 0.695937 0.059 Uiso 1 1 calc R U . . .
H32B H 0.924212 -0.057193 0.677395 0.059 Uiso 1 1 calc R U . . .
C33 C 0.8231(4) -0.0800(4) 0.6901(3) 0.064(2) Uani 1 1 d . . . . .
H33A H 0.792269 -0.058809 0.688251 0.096 Uiso 1 1 calc R U . . .
H33B H 0.829440 -0.084905 0.729737 0.096 Uiso 1 1 calc R U . . .
H33C H 0.802140 -0.124260 0.664882 0.096 Uiso 1 1 calc R U . . .
C34 C 0.8927(3) 0.1316(3) 0.6846(2) 0.0352(12) Uani 1 1 d . . . . .
H34A H 0.862422 0.087513 0.694180 0.042 Uiso 1 1 calc R U . . .
H34B H 0.864877 0.156622 0.684018 0.042 Uiso 1 1 calc R U . . .
C35 C 0.9555(3) 0.1703(3) 0.7286(2) 0.0430(14) Uani 1 1 d . . . . .
H35A H 0.985230 0.214395 0.718852 0.052 Uiso 1 1 calc R U . . .
H35B H 0.983610 0.145465 0.728182 0.052 Uiso 1 1 calc R U . . .
C36 C 0.9308(4) 0.1799(4) 0.7886(3) 0.0595(19) Uani 1 1 d . . . . .
H36A H 0.906562 0.207916 0.789773 0.089 Uiso 1 1 calc R U . . .
H36B H 0.971273 0.201803 0.817414 0.089 Uiso 1 1 calc R U . . .
H36C H 0.898750 0.136258 0.796939 0.089 Uiso 1 1 calc R U . . .
C37 C 0.8902(3) 0.0390(2) 0.2266(2) 0.0245(10) Uani 1 1 d . . . . .
C38 C 0.9301(3) 0.0359(3) 0.1975(2) 0.0346(12) Uani 1 1 d . . . . .
C39 C 0.9831(3) 0.0295(3) 0.1618(3) 0.0385(12) Uani 1 1 d . . . . .
C40 C 1.0251(4) 0.0038(4) 0.1820(3) 0.0566(17) Uani 1 1 d . . . . .
H40 H 1.019509 -0.008858 0.218476 0.068 Uiso 1 1 calc R U . . .
C41 C 1.0749(4) -0.0032(4) 0.1487(4) 0.072(2) Uani 1 1 d . . . . .
H41 H 1.103706 -0.020534 0.162612 0.086 Uiso 1 1 calc R U . . .
C42 C 1.0832(4) 0.0142(4) 0.0971(4) 0.074(2) Uani 1 1 d . . . . .
H42 H 1.118470 0.009917 0.075248 0.089 Uiso 1 1 calc R U . . .
C43 C 1.0414(5) 0.0381(4) 0.0755(3) 0.071(2) Uani 1 1 d . . . . .
H43 H 1.046422 0.048476 0.038175 0.085 Uiso 1 1 calc R U . . .
C44 C 0.9916(4) 0.0471(4) 0.1083(3) 0.0577(17) Uani 1 1 d . . . . .
H44 H 0.963742 0.065237 0.094132 0.069 Uiso 1 1 calc R U . . .
C45 C 0.5875(3) 0.0534(3) 0.3288(2) 0.0275(11) Uani 1 1 d . . . . .
C46 C 0.5354(3) 0.0604(3) 0.3373(2) 0.0297(11) Uani 1 1 d . . . . .
C47 C 0.4749(3) 0.0706(3) 0.3483(2) 0.0340(12) Uani 1 1 d . . . . .
C48 C 0.4694(3) 0.1015(3) 0.4027(2) 0.0351(12) Uani 1 1 d . . . . .
H48 H 0.506128 0.116410 0.432333 0.042 Uiso 1 1 calc R U . . .
C49 C 0.4106(3) 0.1105(3) 0.4139(3) 0.0425(14) Uani 1 1 d . . . . .
H49 H 0.407202 0.131779 0.451025 0.051 Uiso 1 1 calc R U . . .
C50 C 0.3571(3) 0.0887(4) 0.3714(3) 0.0527(17) Uani 1 1 d . . . . .
H50 H 0.316357 0.094052 0.379567 0.063 Uiso 1 1 calc R U . . .
C51 C 0.3619(3) 0.0594(4) 0.3175(3) 0.0568(18) Uani 1 1 d . . . . .
H51 H 0.324957 0.045121 0.288228 0.068 Uiso 1 1 calc R U . . .
C52 C 0.4206(3) 0.0504(3) 0.3052(3) 0.0464(15) Uani 1 1 d . . . . .
H52 H 0.423921 0.030455 0.267495 0.056 Uiso 1 1 calc R U . . .
C53 C 0.9085(3) 0.2419(3) 0.4962(2) 0.0308(11) Uani 1 1 d . . . . .
C54 C 0.9190(3) 0.2698(3) 0.5445(2) 0.0302(11) Uani 1 1 d . . . . .
C55 C 0.9318(3) 0.3038(3) 0.6034(2) 0.0297(11) Uani 1 1 d . . . . .
C56 C 0.8851(3) 0.2753(3) 0.6427(2) 0.0395(13) Uani 1 1 d . . . . .
H56 H 0.844350 0.234141 0.630386 0.047 Uiso 1 1 calc R U . . .
C57 C 0.8979(4) 0.3069(3) 0.6996(3) 0.0497(16) Uani 1 1 d . . . . .
H57 H 0.866364 0.286616 0.726363 0.060 Uiso 1 1 calc R U . . .
C58 C 0.9556(3) 0.3671(3) 0.7180(3) 0.0428(14) Uani 1 1 d . . . . .
H58 H 0.963907 0.388511 0.757311 0.051 Uiso 1 1 calc R U . . .
C59 C 1.0013(3) 0.3963(3) 0.6790(2) 0.0402(13) Uani 1 1 d . . . . .
H59 H 1.040941 0.438293 0.691720 0.048 Uiso 1 1 calc R U . . .
C60 C 0.9906(3) 0.3658(3) 0.6224(2) 0.0353(12) Uani 1 1 d . . . . .
H60 H 1.022636 0.386457 0.596045 0.042 Uiso 1 1 calc R U . . .
C61 C 0.7451(3) -0.1115(3) 0.4650(2) 0.0318(11) Uani 1 1 d . . . . .
C62 C 0.7439(3) -0.1504(3) 0.4925(3) 0.0368(12) Uani 1 1 d . . . . .
C63 C 0.7417(4) -0.1984(3) 0.5265(3) 0.0501(15) Uani 1 1 d . . . . .
C64 C 0.7978(4) -0.2127(4) 0.5316(3) 0.066(2) Uani 1 1 d . . . . .
H64 H 0.838206 -0.190607 0.512593 0.079 Uiso 1 1 calc R U . . .
C65 C 0.7959(6) -0.2583(5) 0.5638(5) 0.098(3) Uani 1 1 d . . . . .
H65 H 0.835088 -0.266933 0.567750 0.118 Uiso 1 1 calc R U . . .
C66 C 0.7380(7) -0.2907(5) 0.5896(6) 0.114(4) Uani 1 1 d . . . . .
H66 H 0.735969 -0.323855 0.610121 0.137 Uiso 1 1 calc R U . . .
C67 C 0.6812(6) -0.2770(5) 0.5872(5) 0.103(3) Uani 1 1 d . . . . .
H67 H 0.641577 -0.299096 0.607007 0.123 Uiso 1 1 calc R U . . .
C68 C 0.6834(5) -0.2301(4) 0.5553(4) 0.071(2) Uani 1 1 d . . . . .
H68 H 0.645104 -0.219835 0.553228 0.085 Uiso 1 1 calc R U . . .
C69 C 1.0200(4) 0.7151(4) 0.0311(3) 0.0589(19) Uani 1 1 d . . . . .
H69A H 0.990664 0.699221 -0.005920 0.071 Uiso 1 1 calc R U . . .
H69B H 1.050333 0.692480 0.029655 0.071 Uiso 1 1 calc R U . . .
C70 C 1.0641(4) 0.7892(4) 0.0403(3) 0.0583(17) Uani 1 1 d . . . . .
H70A H 1.092456 0.804428 0.077720 0.070 Uiso 1 1 calc R U . . .
H70B H 1.096690 0.799281 0.009912 0.070 Uiso 1 1 calc R U . . .
C71 C 1.0232(4) 0.8279(4) 0.0394(4) 0.069(2) Uani 1 1 d . . . . .
H71A H 0.995278 0.813524 0.002339 0.103 Uiso 1 1 calc R U . . .
H71B H 1.055346 0.875713 0.045057 0.103 Uiso 1 1 calc R U . . .
H71C H 0.992121 0.819717 0.070392 0.103 Uiso 1 1 calc R U . . .
C72 C 1.0693(3) 0.6090(3) 0.1095(2) 0.0368(12) Uani 1 1 d . . . . .
H72A H 1.077471 0.614739 0.069321 0.044 Uiso 1 1 calc R U . . .
H72B H 1.043712 0.560564 0.109713 0.044 Uiso 1 1 calc R U . . .
C73 C 1.1374(3) 0.6393(3) 0.1457(3) 0.0441(14) Uani 1 1 d . . . . .
H73A H 1.163291 0.613302 0.132767 0.053 Uiso 1 1 calc R U . . .
H73B H 1.127935 0.635357 0.186064 0.053 Uiso 1 1 calc R U . . .
C74 C 1.1827(3) 0.7113(4) 0.1437(3) 0.0606(19) Uani 1 1 d . . . . .
H74A H 1.194702 0.715387 0.104314 0.091 Uiso 1 1 calc R U . . .
H74B H 1.225559 0.728139 0.169317 0.091 Uiso 1 1 calc R U . . .
H74C H 1.157423 0.737415 0.156235 0.091 Uiso 1 1 calc R U . . .
C75 C 0.8512(3) 0.4386(3) 0.3938(2) 0.0379(13) Uani 1 1 d . . . . .
H75A H 0.811006 0.394132 0.380199 0.045 Uiso 1 1 calc R U . . .
H75B H 0.847586 0.454121 0.434671 0.045 Uiso 1 1 calc R U . . .
C76 C 0.9185(3) 0.4336(3) 0.3874(3) 0.0478(15) Uani 1 1 d . . . . .
H76A H 0.922350 0.406185 0.414216 0.057 Uiso 1 1 calc R U . . .
H76B H 0.958169 0.478979 0.398318 0.057 Uiso 1 1 calc R U . . .
C77 C 0.9240(4) 0.4027(4) 0.3264(3) 0.0601(18) Uani 1 1 d . . . . .
H77A H 0.884285 0.358265 0.314933 0.090 Uiso 1 1 calc R U . . .
H77B H 0.967702 0.398768 0.324991 0.090 Uiso 1 1 calc R U . . .
H77C H 0.923531 0.431367 0.299942 0.090 Uiso 1 1 calc R U . . .
C78 C 0.7458(4) 0.5274(4) 0.4230(3) 0.081(3) Uani 1 1 d D . . . .
H78A H 0.796256 0.558303 0.424953 0.097 Uiso 1 1 calc R U . F 1
H78B H 0.736097 0.511442 0.459757 0.097 Uiso 1 1 calc R U . F 1
C79 C 0.7026(8) 0.5640(8) 0.4133(6) 0.085(3) Uani 0.5 1 d D . P G 1
H79A H 0.653009 0.530888 0.403073 0.102 Uiso 0.5 1 calc R U P G 1
H79B H 0.719085 0.587039 0.380534 0.102 Uiso 0.5 1 calc R U P G 1
C80 C 0.7079(14) 0.6155(10) 0.4665(9) 0.144(8) Uani 0.5 1 d D . P G 1
H80A H 0.686901 0.592377 0.497884 0.215 Uiso 0.5 1 calc R U P G 1
H80B H 0.683005 0.640429 0.457359 0.215 Uiso 0.5 1 calc R U P G 1
H80C H 0.757170 0.646618 0.478375 0.215 Uiso 0.5 1 calc R U P G 1
C79B C 0.6986(7) 0.5456(8) 0.4590(7) 0.085(3) Uani 0.5 1 d D . P G 2
H79C H 0.692518 0.582558 0.447192 0.102 Uiso 0.5 1 calc R U P G 2
H79D H 0.716034 0.558433 0.500219 0.102 Uiso 0.5 1 calc R U P G 2
C80B C 0.6301(7) 0.4796(9) 0.4467(11) 0.144(8) Uani 0.5 1 d D . P G 2
H80D H 0.596758 0.484298 0.421544 0.215 Uiso 0.5 1 calc R U P G 2
H80E H 0.610105 0.469546 0.482950 0.215 Uiso 0.5 1 calc R U P G 2
H80F H 0.639883 0.443135 0.427771 0.215 Uiso 0.5 1 calc R U P G 2
C81 C 0.7399(3) 0.1719(3) 0.0060(2) 0.0351(12) Uani 1 1 d . . . . .
H81A H 0.751887 0.151794 -0.030069 0.042 Uiso 1 1 calc R U . . .
H81B H 0.723041 0.203590 -0.003119 0.042 Uiso 1 1 calc R U . . .
C82 C 0.6834(3) 0.1181(3) 0.0302(3) 0.0441(14) Uani 1 1 d . . . . .
H82A H 0.674156 0.137925 0.067770 0.053 Uiso 1 1 calc R U . . .
H82B H 0.699330 0.084866 0.036787 0.053 Uiso 1 1 calc R U . . .
C83 C 0.6160(3) 0.0829(3) -0.0095(3) 0.0575(18) Uani 1 1 d . . . . .
H83A H 0.598576 0.115115 -0.014378 0.086 Uiso 1 1 calc R U . . .
H83B H 0.581000 0.046968 0.007278 0.086 Uiso 1 1 calc R U . . .
H83C H 0.625084 0.063852 -0.047004 0.086 Uiso 1 1 calc R U . . .
C84 C 0.9055(3) 0.2786(3) 0.1671(2) 0.0404(14) Uani 1 1 d . . . . .
H84A H 0.866928 0.234078 0.168688 0.048 Uiso 1 1 calc R U . . .
H84B H 0.904746 0.311270 0.200222 0.048 Uiso 1 1 calc R U . . .
C85 C 0.9733(3) 0.2760(3) 0.1701(3) 0.0458(14) Uani 1 1 d . . . . .
H85A H 1.010276 0.317902 0.161279 0.055 Uiso 1 1 calc R U . . .
H85B H 0.984936 0.273436 0.209795 0.055 Uiso 1 1 calc R U . . .
C86 C 0.9727(6) 0.2191(6) 0.1304(5) 0.117(4) Uani 1 1 d . . . . .
H86A H 0.942381 0.209488 0.095424 0.175 Uiso 1 1 calc R U . . .
H86B H 0.954934 0.179874 0.148596 0.175 Uiso 1 1 calc R U . . .
H86C H 1.020289 0.229753 0.120349 0.175 Uiso 1 1 calc R U . . .
C87 C 0.6710(14) 0.3490(14) -0.1835(7) 0.048(4) Uani 0.5 1 d D . P H 1
H87A H 0.669413 0.304708 -0.183782 0.058 Uiso 0.5 1 calc R U P H 1
H87B H 0.720056 0.383673 -0.174037 0.058 Uiso 0.5 1 calc R U P H 1
C88 C 0.6434(11) 0.3509(10) -0.2421(6) 0.075(3) Uani 0.5 1 d D . P H 1
H88A H 0.652628 0.396942 -0.244957 0.090 Uiso 0.5 1 calc R U P H 1
H88B H 0.592534 0.321182 -0.249821 0.090 Uiso 0.5 1 calc R U P H 1
C89 C 0.6851(12) 0.3253(13) -0.2841(10) 0.106(6) Uani 0.5 1 d D . P H 1
H89A H 0.735017 0.356383 -0.276443 0.158 Uiso 0.5 1 calc R U P H 1
H89B H 0.669237 0.322617 -0.323767 0.158 Uiso 0.5 1 calc R U P H 1
H89C H 0.677373 0.280901 -0.278706 0.158 Uiso 0.5 1 calc R U P H 1
C87B C 0.6583(14) 0.3340(13) -0.1859(8) 0.048(4) Uani 0.5 1 d D . P H 2
H87C H 0.691795 0.321644 -0.168405 0.058 Uiso 0.5 1 calc R U P H 2
H87D H 0.621650 0.293325 -0.210618 0.058 Uiso 0.5 1 calc R U P H 2
C88B C 0.6948(11) 0.3854(9) -0.2204(7) 0.075(3) Uani 0.5 1 d D . P H 2
H88C H 0.730355 0.426729 -0.195562 0.090 Uiso 0.5 1 calc R U P H 2
H88D H 0.661088 0.396467 -0.239314 0.090 Uiso 0.5 1 calc R U P H 2
C89B C 0.7306(13) 0.3557(13) -0.2667(10) 0.106(6) Uani 0.5 1 d D . P H 2
H89D H 0.780733 0.386030 -0.263635 0.158 Uiso 0.5 1 calc R U P H 2
H89E H 0.709648 0.350770 -0.305170 0.158 Uiso 0.5 1 calc R U P H 2
H89F H 0.723729 0.311901 -0.260219 0.158 Uiso 0.5 1 calc R U P H 2
C90 C 0.6268(3) 0.5025(3) -0.1409(3) 0.0427(14) Uani 1 1 d . . . . .
H90A H 0.608342 0.522579 -0.109116 0.051 Uiso 1 1 calc R U . . .
H90B H 0.587858 0.460390 -0.161621 0.051 Uiso 1 1 calc R U . . .
C91 C 0.6581(3) 0.5500(4) -0.1812(3) 0.0481(15) Uani 1 1 d . . . . .
H91A H 0.674910 0.528836 -0.213488 0.058 Uiso 1 1 calc R U . . .
H91B H 0.698759 0.590827 -0.160611 0.058 Uiso 1 1 calc R U . . .
C92 C 0.6048(4) 0.5693(4) -0.2046(3) 0.062(2) Uani 1 1 d . . . . .
H92A H 0.564232 0.528873 -0.224513 0.092 Uiso 1 1 calc R U . . .
H92B H 0.626109 0.599239 -0.231663 0.092 Uiso 1 1 calc R U . . .
H92C H 0.589762 0.592162 -0.172809 0.092 Uiso 1 1 calc R U . . .
C93 C 0.5979(4) 0.6713(4) 0.0840(4) 0.076(3) Uani 1 1 d . . . . .
H93A H 0.589748 0.638674 0.047881 0.092 Uiso 1 1 calc R U . . .
H93B H 0.552583 0.660088 0.100463 0.092 Uiso 1 1 calc R U . . .
C94 C 0.6265(5) 0.7385(4) 0.0721(4) 0.086(3) Uani 1 1 d . . . . .
H94A H 0.592230 0.740153 0.045013 0.104 Uiso 1 1 calc R U . . .
H94B H 0.669203 0.746684 0.052186 0.104 Uiso 1 1 calc R U . . .
C95 C 0.6447(6) 0.7943(4) 0.1221(4) 0.094(3) Uani 1 1 d . . . . .
H95A H 0.602592 0.788353 0.141473 0.141 Uiso 1 1 calc R U . . .
H95B H 0.663823 0.836923 0.108857 0.141 Uiso 1 1 calc R U . . .
H95C H 0.679581 0.794361 0.149111 0.141 Uiso 1 1 calc R U . . .
C96 C 0.5940(8) 0.6812(6) 0.2442(4) 0.088(3) Uani 0.8 1 d D U P I 1
H96A H 0.584002 0.712952 0.226441 0.106 Uiso 0.8 1 calc R U P I 1
H96B H 0.644535 0.701932 0.256666 0.106 Uiso 0.8 1 calc R U P I 1
C97 C 0.5496(8) 0.6620(9) 0.2957(6) 0.140(4) Uani 0.8 1 d D U P I 1
H97A H 0.548048 0.701073 0.320261 0.168 Uiso 0.8 1 calc R U P I 1
H97B H 0.501526 0.626368 0.283178 0.168 Uiso 0.8 1 calc R U P I 1
C98 C 0.5950(10) 0.6363(10) 0.3255(7) 0.170(6) Uani 0.8 1 d D U P I 1
H98A H 0.624808 0.626738 0.298027 0.255 Uiso 0.8 1 calc R U P I 1
H98B H 0.564436 0.595370 0.338962 0.255 Uiso 0.8 1 calc R U P I 1
H98C H 0.624309 0.670633 0.358327 0.255 Uiso 0.8 1 calc R U P I 1
C96B C 0.594(3) 0.671(2) 0.2568(18) 0.088(3) Uani 0.2 1 d D U P I 2
H96C H 0.640203 0.708595 0.255268 0.106 Uiso 0.2 1 calc R U P I 2
H96D H 0.593913 0.652861 0.292069 0.106 Uiso 0.2 1 calc R U P I 2
C97B C 0.532(3) 0.690(3) 0.251(3) 0.140(4) Uani 0.2 1 d D U P I 2
H97C H 0.551629 0.736285 0.273613 0.168 Uiso 0.2 1 calc R U P I 2
H97D H 0.530934 0.695172 0.210314 0.168 Uiso 0.2 1 calc R U P I 2
C98B C 0.453(3) 0.661(4) 0.262(3) 0.170(6) Uani 0.2 1 d D U P I 2
H98D H 0.434384 0.691031 0.251884 0.255 Uiso 0.2 1 calc R U P I 2
H98E H 0.427296 0.616759 0.237943 0.255 Uiso 0.2 1 calc R U P I 2
H98F H 0.448383 0.658651 0.302442 0.255 Uiso 0.2 1 calc R U P I 2
C99 C 0.4137(4) 0.2042(4) 0.2132(3) 0.066(2) Uani 1 1 d D . . . .
H99A H 0.453990 0.218660 0.241879 0.079 Uiso 1 1 calc R U . J 1
H99B H 0.403474 0.159243 0.191251 0.079 Uiso 1 1 calc R U . J 1
C100 C 0.3500(7) 0.2007(7) 0.2440(7) 0.069(3) Uani 0.5 1 d D U P K 1
H10C H 0.307679 0.176320 0.216424 0.082 Uiso 0.5 1 calc R U P K 1
H10D H 0.344025 0.175233 0.275154 0.082 Uiso 0.5 1 calc R U P K 1
C101 C 0.3568(11) 0.2695(8) 0.2694(8) 0.084(4) Uani 0.5 1 d D U P K 1
H10E H 0.401816 0.296176 0.292470 0.126 Uiso 0.5 1 calc R U P K 1
H10F H 0.318766 0.264922 0.293753 0.126 Uiso 0.5 1 calc R U P K 1
H10G H 0.354092 0.291906 0.238234 0.126 Uiso 0.5 1 calc R U P K 1
C00B C 0.3874(8) 0.2325(9) 0.2662(5) 0.069(3) Uani 0.5 1 d D U P K 2
H00A H 0.419251 0.280517 0.280318 0.082 Uiso 0.5 1 calc R U P K 2
H00B H 0.384219 0.207926 0.297629 0.082 Uiso 0.5 1 calc R U P K 2
C01B C 0.3140(8) 0.2228(10) 0.2455(8) 0.084(4) Uani 0.5 1 d D U P K 2
H01A H 0.318141 0.247072 0.214233 0.126 Uiso 0.5 1 calc R U P K 2
H01B H 0.294230 0.240082 0.277532 0.126 Uiso 0.5 1 calc R U P K 2
H01C H 0.283287 0.175033 0.231679 0.126 Uiso 0.5 1 calc R U P K 2
C102 C 0.3920(3) 0.1561(3) 0.0495(3) 0.0563(18) Uani 1 1 d D . . . .
H10H H 0.392428 0.188548 0.026317 0.068 Uiso 1 1 calc R U . L 1
H10I H 0.351665 0.145267 0.072949 0.068 Uiso 1 1 calc R U . L 1
C103 C 0.3853(7) 0.0923(5) 0.0099(5) 0.056(2) Uani 0.5 1 d D U P M 1
H10J H 0.337883 0.066288 -0.010457 0.067 Uiso 0.5 1 calc R U P M 1
H10K H 0.395374 0.063709 0.031944 0.067 Uiso 0.5 1 calc R U P M 1
C104 C 0.4404(8) 0.1189(9) -0.0323(6) 0.060(3) Uani 0.5 1 d D . P M 1
H10L H 0.433712 0.152481 -0.048968 0.091 Uiso 0.5 1 calc R U P M 1
H10M H 0.435436 0.081792 -0.062980 0.091 Uiso 0.5 1 calc R U P M 1
H10N H 0.487201 0.139231 -0.011866 0.091 Uiso 0.5 1 calc R U P M 1
C03B C 0.4154(7) 0.1424(7) -0.0114(5) 0.056(2) Uani 0.5 1 d D U P M 2
H03A H 0.374839 0.125362 -0.040391 0.067 Uiso 0.5 1 calc R U P M 2
H03B H 0.451471 0.184967 -0.019881 0.067 Uiso 0.5 1 calc R U P M 2
C04B C 0.4447(9) 0.0919(8) -0.0165(7) 0.060(3) Uani 0.5 1 d D . P M 2
H04A H 0.490159 0.112247 0.006162 0.091 Uiso 0.5 1 calc R U P M 2
H04B H 0.450466 0.078602 -0.056917 0.091 Uiso 0.5 1 calc R U P M 2
H04C H 0.412394 0.052425 -0.002061 0.091 Uiso 0.5 1 calc R U P M 2
C105 C 0.9151(3) 0.4695(2) 0.1852(2) 0.0262(10) Uani 1 1 d . . . . .
C106 C 0.9687(3) 0.4658(3) 0.1824(2) 0.0298(11) Uani 1 1 d . . . . .
C107 C 1.0332(3) 0.4598(3) 0.1793(3) 0.0394(13) Uani 1 1 d . . . . .
C108 C 1.0513(3) 0.4375(3) 0.1259(3) 0.0486(15) Uani 1 1 d . . . . .
H108 H 1.021601 0.427014 0.091943 0.058 Uiso 1 1 calc R U . . .
C109 C 1.1120(4) 0.4307(4) 0.1227(4) 0.069(2) Uani 1 1 d . . . . .
H109 H 1.124634 0.416250 0.086513 0.083 Uiso 1 1 calc R U . . .
C110 C 1.1534(4) 0.4444(5) 0.1707(5) 0.082(2) Uani 1 1 d . . . . .
H110 H 1.194787 0.438936 0.167715 0.098 Uiso 1 1 calc R U . . .
C111 C 1.1380(4) 0.4662(5) 0.2242(5) 0.084(2) Uani 1 1 d . . . . .
H111 H 1.168297 0.475731 0.257592 0.101 Uiso 1 1 calc R U . . .
C112 C 1.0761(3) 0.4741(4) 0.2284(4) 0.0607(18) Uani 1 1 d . . . . .
H112 H 1.064232 0.489045 0.264782 0.073 Uiso 1 1 calc R U . . .
C113 C 0.7518(3) 0.6074(3) 0.0290(3) 0.0439(14) Uani 1 1 d . . . . .
C114 C 0.7541(3) 0.6466(3) 0.0013(3) 0.0428(14) Uani 1 1 d . . . . .
C115 C 0.7600(3) 0.6964(3) -0.0310(3) 0.0433(14) Uani 1 1 d . . . . .
C116 C 0.8242(4) 0.7490(5) -0.0332(4) 0.090(3) Uani 1 1 d . . . . .
H116 H 0.864507 0.751064 -0.014183 0.107 Uiso 1 1 calc R U . . .
C117 C 0.8311(5) 0.7987(5) -0.0624(5) 0.103(4) Uani 1 1 d . . . . .
H117 H 0.875800 0.834986 -0.063097 0.124 Uiso 1 1 calc R U . . .
C118 C 0.7732(5) 0.7957(4) -0.0904(4) 0.077(2) Uani 1 1 d . . . . .
H118 H 0.777773 0.830564 -0.109655 0.092 Uiso 1 1 calc R U . . .
C119 C 0.7098(4) 0.7433(4) -0.0909(3) 0.0567(17) Uani 1 1 d . . . . .
H119 H 0.670233 0.740621 -0.111598 0.068 Uiso 1 1 calc R U . . .
C120 C 0.7026(3) 0.6937(3) -0.0611(3) 0.0465(15) Uani 1 1 d . . . . .
H120 H 0.657804 0.657256 -0.061143 0.056 Uiso 1 1 calc R U . . .
C121 C 0.6271(3) 0.2606(3) -0.0071(2) 0.0288(11) Uani 1 1 d . . . . .
C122 C 0.6145(3) 0.2320(3) -0.0557(2) 0.0307(11) Uani 1 1 d . . . . .
C123 C 0.5951(3) 0.1967(3) -0.1142(2) 0.0343(12) Uani 1 1 d . . . . .
C124 C 0.5399(3) 0.1970(3) -0.1458(3) 0.0449(14) Uani 1 1 d . . . . .
H124 H 0.514336 0.218895 -0.127845 0.054 Uiso 1 1 calc R U . . .
C125 C 0.5224(4) 0.1660(4) -0.2026(3) 0.0580(18) Uani 1 1 d . . . . .
H125 H 0.485488 0.167110 -0.224058 0.070 Uiso 1 1 calc R U . . .
C126 C 0.5584(4) 0.1334(4) -0.2282(3) 0.0613(19) Uani 1 1 d . . . . .
H126 H 0.545905 0.111877 -0.267412 0.074 Uiso 1 1 calc R U . . .
C127 C 0.6126(4) 0.1311(3) -0.1982(3) 0.0551(17) Uani 1 1 d . . . . .
H127 H 0.636705 0.107826 -0.216527 0.066 Uiso 1 1 calc R U . . .
C128 C 0.6312(3) 0.1632(3) -0.1410(2) 0.0417(13) Uani 1 1 d . . . . .
H128 H 0.668673 0.162404 -0.120081 0.050 Uiso 1 1 calc R U . . .
C129 C 0.5770(5) 0.4393(4) 0.2583(4) 0.032(2) Uani 0.8 1 d . . P A 1
C130 C 0.5516(4) 0.4364(4) 0.3008(3) 0.0410(15) Uani 0.8 1 d . . P A 1
C131 C 0.5218(4) 0.4308(4) 0.3544(3) 0.0442(16) Uani 0.8 1 d . . P A 1
C132 C 0.4655(5) 0.4457(6) 0.3674(4) 0.063(2) Uani 0.8 1 d . . P A 1
H132 H 0.444358 0.458179 0.339381 0.076 Uiso 0.8 1 calc R U P A 1
C133 C 0.4414(5) 0.4419(6) 0.4210(4) 0.074(2) Uani 0.8 1 d . . P A 1
H133 H 0.403321 0.451648 0.429312 0.089 Uiso 0.8 1 calc R U P A 1
C134 C 0.4702(5) 0.4248(6) 0.4617(4) 0.077(3) Uani 0.8 1 d . . P A 1
H134 H 0.452193 0.422364 0.498145 0.092 Uiso 0.8 1 calc R U P A 1
C135 C 0.5241(5) 0.4111(5) 0.4514(4) 0.064(2) Uani 0.8 1 d . . P A 1
H135 H 0.545155 0.400639 0.481133 0.077 Uiso 0.8 1 calc R U P A 1
C136 C 0.5496(4) 0.4120(4) 0.3979(4) 0.0515(17) Uani 0.8 1 d . . P A 1
H136 H 0.586214 0.399716 0.390506 0.062 Uiso 0.8 1 calc R U P A 1
C137 C 0.592(3) 0.460(2) 0.251(2) 0.032(2) Uani 0.2 1 d . . P A 2
C138 C 0.5971(15) 0.5117(16) 0.2834(13) 0.0410(15) Uani 0.2 1 d . . P A 2
C139 C 0.5959(10) 0.5613(10) 0.3293(9) 0.0442(16) Uani 0.2 1 d G . P A 2
C140 C 0.5364(9) 0.5528(10) 0.3571(10) 0.063(2) Uani 0.2 1 d G . P A 2
H140 H 0.494926 0.511712 0.347456 0.076 Uiso 0.2 1 calc R U P A 2
C141 C 0.5377(10) 0.6043(13) 0.3990(10) 0.074(2) Uani 0.2 1 d G . P A 2
H141 H 0.497058 0.598434 0.418029 0.089 Uiso 0.2 1 calc R U P A 2
C142 C 0.5984(13) 0.6643(11) 0.4131(9) 0.077(3) Uani 0.2 1 d G . P A 2
H142 H 0.599278 0.699534 0.441775 0.092 Uiso 0.2 1 calc R U P A 2
C143 C 0.6579(11) 0.6729(10) 0.3853(10) 0.064(2) Uani 0.2 1 d G . P A 2
H143 H 0.699368 0.713913 0.394948 0.077 Uiso 0.2 1 calc R U P A 2
C144 C 0.6566(9) 0.6214(11) 0.3434(9) 0.0515(17) Uani 0.2 1 d G . P A 2
H144 H 0.697238 0.627192 0.324375 0.062 Uiso 0.2 1 calc R U P A 2
F1 F 0.2971(3) 0.9882(4) 0.0855(2) 0.132(3) Uani 1 1 d . . . . .
F2 F 0.2215(4) 0.9787(4) 0.1989(3) 0.129(2) Uani 1 1 d . . . . .
F3 F 0.1870(3) 0.9392(3) 0.1083(3) 0.108(2) Uani 1 1 d . . . . .
F4 F 0.2678(4) 0.9193(4) 0.1454(4) 0.151(3) Uani 1 1 d . . . . .
F5 F 0.2520(4) 1.0481(3) 0.1364(4) 0.146(3) Uani 1 1 d . . . . .
F6 F 0.3333(3) 1.0280(4) 0.1765(3) 0.141(3) Uani 1 1 d . . . . .
F7 F 0.6774(4) 0.4074(4) 0.6243(4) 0.159(3) Uani 1 1 d . . . . .
F8 F 0.7149(4) 0.5547(3) 0.6151(4) 0.147(3) Uani 1 1 d . . . . .
F9 F 0.7517(9) 0.4831(6) 0.5924(8) 0.314(10) Uani 1 1 d . . . . .
F10 F 0.7403(7) 0.5075(5) 0.6757(5) 0.244(7) Uani 1 1 d . . . . .
F11 F 0.6377(9) 0.4587(5) 0.5774(7) 0.335(11) Uani 1 1 d . . . . .
F12 F 0.6383(7) 0.4799(9) 0.6593(6) 0.301(8) Uani 1 1 d . . . . .
O1 O 0.6249(2) 0.0294(2) 0.13993(17) 0.0416(9) Uani 1 1 d D . . . .
O2 O 0.7282(3) 0.0207(2) 0.11251(18) 0.0516(11) Uani 1 1 d . . . . .
O3 O 1.07326(19) 0.28652(18) 0.37734(19) 0.0398(9) Uani 1 1 d . . . . .
O4 O 1.0481(2) 0.21154(19) 0.27836(17) 0.0368(9) Uani 1 1 d . . . . .
O5 O 0.8862(2) -0.13787(18) 0.25593(17) 0.0359(9) Uani 1 1 d . . . . .
O6 O 0.8256(2) -0.19376(18) 0.33789(17) 0.0368(9) Uani 1 1 d . . . . .
O7 O 0.47991(17) -0.10136(19) 0.38081(14) 0.0303(8) Uani 1 1 d . . . . .
O8 O 0.5156(2) -0.1649(2) 0.44135(17) 0.0419(10) Uani 1 1 d . . . . .
O9 O 0.6500(2) 0.2460(2) 0.42421(18) 0.0466(11) Uani 1 1 d . . . . .
O10 O 0.7742(2) 0.31619(19) 0.47308(16) 0.0467(11) Uani 1 1 d D . . . .
O11 O 0.84348(17) -0.00239(17) 0.59855(15) 0.0278(8) Uani 1 1 d . . . . .
O12 O 0.91908(18) 0.12271(18) 0.62807(14) 0.0306(8) Uani 1 1 d . . . . .
O13 O 0.9754(2) 0.69875(19) 0.07813(17) 0.0413(9) Uani 1 1 d . . . . .
O14 O 1.02851(19) 0.6429(2) 0.13338(16) 0.0380(9) Uani 1 1 d . . . . .
O15 O 0.85042(18) 0.48645(17) 0.35927(15) 0.0310(8) Uani 1 1 d . . . . .
O16 O 0.7272(2) 0.47076(19) 0.37547(16) 0.0388(9) Uani 1 1 d . . . . .
O17 O 0.80233(18) 0.20802(17) 0.04688(15) 0.0302(8) Uani 1 1 d . . . . .
O18 O 0.89634(17) 0.29830(17) 0.11349(14) 0.0280(8) Uani 1 1 d . . . . .
O19 O 0.6264(2) 0.3615(2) -0.14041(17) 0.0423(9) Uani 1 1 d D . . . .
O20 O 0.68173(19) 0.48900(19) -0.11823(17) 0.0358(9) Uani 1 1 d . . . . .
O21 O 0.6473(2) 0.6677(2) 0.1248(2) 0.0591(13) Uani 1 1 d . . . . .
O22 O 0.5724(2) 0.6177(2) 0.2038(3) 0.0689(15) Uani 1 1 d D . . . .
O23 O 0.4318(2) 0.2518(2) 0.17356(18) 0.0412(9) Uani 1 1 d . . . . .
O24 O 0.4570(2) 0.1850(2) 0.08699(18) 0.0420(10) Uani 1 1 d . . . . .
P1 P 0.69309(7) 0.03217(7) 0.16779(5) 0.0288(3) Uani 1 1 d . . . . .
P2 P 1.01782(7) 0.22072(7) 0.33749(6) 0.0274(3) Uani 1 1 d . . . . .
P3 P 0.84487(7) -0.13090(7) 0.30930(6) 0.0282(3) Uani 1 1 d . . . . .
P4 P 0.54459(7) -0.10601(7) 0.40780(5) 0.0261(3) Uani 1 1 d . . . . .
P5 P 0.72206(7) 0.24560(7) 0.43806(6) 0.0284(3) Uani 1 1 d . . . . .
P6 P 0.86940(6) 0.06604(6) 0.57745(5) 0.0237(3) Uani 1 1 d . . . . .
P7 P 0.95813(7) 0.63455(7) 0.10417(6) 0.0283(3) Uani 1 1 d . . . . .
P8 P 0.77920(7) 0.47433(7) 0.32797(6) 0.0279(3) Uani 1 1 d . . . . .
P9 P 0.82340(7) 0.28023(6) 0.08277(5) 0.0234(3) Uani 1 1 d . . . . .
P10 P 0.66262(7) 0.42501(7) -0.09130(6) 0.0296(3) Uani 1 1 d . . . . .
P11 P 0.62362(8) 0.60936(8) 0.16000(8) 0.0472(4) Uani 1 1 d . . . . .
P12 P 0.48641(7) 0.25503(7) 0.12879(6) 0.0317(3) Uani 1 1 d . . . . .
P13 P 0.26046(11) 0.98291(11) 0.14226(9) 0.0643(5) Uani 1 1 d . . . . .
P14 P 0.69309(13) 0.48365(13) 0.62321(12) 0.0767(6) Uani 1 1 d . . . . .
S1 S 0.66708(7) -0.04816(6) 0.20430(5) 0.0268(3) Uani 1 1 d . . . . .
S2 S 0.75032(7) 0.12425(6) 0.21579(5) 0.0279(3) Uani 1 1 d . . . . .
S3 S 0.93267(6) 0.23009(6) 0.31519(5) 0.0267(3) Uani 1 1 d . . . . .
S4 S 1.01098(6) 0.14982(6) 0.38098(6) 0.0268(3) Uani 1 1 d . . . . .
S5 S 0.91417(7) -0.04780(7) 0.36194(6) 0.0306(3) Uani 1 1 d . . . . .
S6 S 0.75143(7) -0.13904(6) 0.28330(6) 0.0289(3) Uani 1 1 d . . . . .
S7 S 0.58985(6) -0.12754(6) 0.33893(5) 0.0265(3) Uani 1 1 d . . . . .
S8 S 0.59981(6) -0.02600(7) 0.46976(5) 0.0274(3) Uani 1 1 d . . . . .
S9 S 0.76948(6) 0.23821(6) 0.36634(5) 0.0250(3) Uani 1 1 d . . . . .
S10 S 0.69540(7) 0.17553(6) 0.48642(5) 0.0263(3) Uani 1 1 d . . . . .
S11 S 0.93122(6) 0.06979(6) 0.51364(5) 0.0267(3) Uani 1 1 d . . . . .
S12 S 0.78065(6) 0.07370(6) 0.56527(5) 0.0264(3) Uani 1 1 d . . . . .
S13 S 0.91957(7) 0.55290(7) 0.04052(6) 0.0299(3) Uani 1 1 d . . . . .
S14 S 0.90100(7) 0.64339(6) 0.16861(6) 0.0290(3) Uani 1 1 d . . . . .
S15 S 0.80423(7) 0.55501(7) 0.29283(6) 0.0304(3) Uani 1 1 d . . . . .
S16 S 0.73388(7) 0.38286(7) 0.27845(6) 0.0320(3) Uani 1 1 d . . . . .
S17 S 0.75378(6) 0.27599(6) 0.14020(5) 0.0255(3) Uani 1 1 d . . . . .
S18 S 0.84366(7) 0.34418(6) 0.02820(5) 0.0266(3) Uani 1 1 d . . . . .
S19 S 0.75561(7) 0.43453(7) -0.06285(6) 0.0310(3) Uani 1 1 d . . . . .
S20 S 0.58819(7) 0.41572(7) -0.03782(6) 0.0329(3) Uani 1 1 d . . . . .
S21 S 0.71401(8) 0.62767(8) 0.20224(7) 0.0445(4) Uani 1 1 d . . . . .
S22 S 0.56550(7) 0.52148(8) 0.10724(7) 0.0421(3) Uani 1 1 d . . . . .
S23 S 0.57374(7) 0.26221(7) 0.16672(6) 0.0346(3) Uani 1 1 d . . . . .
S24 S 0.49100(7) 0.32725(7) 0.08760(6) 0.0340(3) 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'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 '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'
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 S2 125.97(12) . . ?
C37 Ag1 S3 120.91(13) . . ?
S2 Ag1 S3 106.05(4) . . ?
C37 Ag1 Ag2 50.03(12) . . ?
S2 Ag1 Ag2 153.94(4) . . ?
S3 Ag1 Ag2 93.88(3) . . ?
C37 Ag1 Ag3 49.21(13) . . ?
S2 Ag1 Ag3 97.05(3) . . ?
S3 Ag1 Ag3 153.04(3) . . ?
Ag2 Ag1 Ag3 60.195(14) . . ?
C37 Ag2 S5 121.24(12) . . ?
C37 Ag2 S4 120.42(13) . . ?
S5 Ag2 S4 104.27(4) . . ?
C37 Ag2 Ag1 49.32(12) . . ?
S5 Ag2 Ag1 156.01(4) . . ?
S4 Ag2 Ag1 98.46(3) . . ?
C37 Ag2 Ag3 48.99(13) . . ?
S5 Ag2 Ag3 96.83(3) . . ?
S4 Ag2 Ag3 158.22(3) . . ?
Ag1 Ag2 Ag3 59.939(14) . . ?
C37 Ag3 S1 127.51(12) . . ?
C37 Ag3 S6 126.50(12) . . ?
S1 Ag3 S6 103.55(4) . . ?
C37 Ag3 Ag1 49.41(12) . . ?
S1 Ag3 Ag1 94.68(3) . . ?
S6 Ag3 Ag1 150.37(3) . . ?
C37 Ag3 Ag2 49.89(12) . . ?
S1 Ag3 Ag2 149.22(3) . . ?
S6 Ag3 Ag2 94.55(3) . . ?
Ag1 Ag3 Ag2 59.866(14) . . ?
C45 Ag4 S2 130.04(13) . . ?
C45 Ag4 S9 124.78(13) . . ?
S2 Ag4 S9 102.46(4) . . ?
C45 Ag4 Ag6 48.91(13) . . ?
S2 Ag4 Ag6 97.10(3) . . ?
S9 Ag4 Ag6 150.62(3) . . ?
C45 Ag4 Ag5 49.22(13) . . ?
S2 Ag4 Ag5 152.81(3) . . ?
S9 Ag4 Ag5 92.48(3) . . ?
Ag6 Ag4 Ag5 61.565(14) . . ?
C45 Ag5 S8 119.06(13) . . ?
C45 Ag5 S10 122.43(13) . . ?
S8 Ag5 S10 107.46(4) . . ?
C45 Ag5 Ag4 47.95(13) . . ?
S8 Ag5 Ag4 152.93(3) . . ?
S10 Ag5 Ag4 98.34(3) . . ?
C45 Ag5 Ag6 46.75(13) . . ?
S8 Ag5 Ag6 95.86(3) . . ?
S10 Ag5 Ag6 155.40(3) . . ?
Ag4 Ag5 Ag6 57.567(14) . . ?
C45 Ag5 Ag8 144.75(13) . . ?
S8 Ag5 Ag8 93.81(3) . . ?
S10 Ag5 Ag8 49.32(3) . . ?
Ag4 Ag5 Ag8 96.936(17) . . ?
Ag6 Ag5 Ag8 122.94(2) . . ?
C45 Ag6 S1 129.88(13) . . ?
C45 Ag6 S7 123.48(14) . . ?
S1 Ag6 S7 102.73(4) . . ?
C45 Ag6 Ag4 49.94(14) . . ?
S1 Ag6 Ag4 96.35(3) . . ?
S7 Ag6 Ag4 153.07(3) . . ?
C45 Ag6 Ag5 48.97(13) . . ?
S1 Ag6 Ag5 151.78(3) . . ?
S7 Ag6 Ag5 94.72(3) . . ?
Ag4 Ag6 Ag5 60.868(14) . . ?
C53 Ag7 S3 133.90(14) . . ?
C53 Ag7 S9 127.48(13) . . ?
S3 Ag7 S9 97.04(4) . . ?
C53 Ag7 Ag9 49.94(14) . . ?
S3 Ag7 Ag9 96.95(3) . . ?
S9 Ag7 Ag9 151.99(3) . . ?
C53 Ag7 Ag8 51.67(15) . . ?
S3 Ag7 Ag8 146.57(3) . . ?
S9 Ag7 Ag8 94.96(3) . . ?
Ag9 Ag7 Ag8 61.028(14) . . ?
C53 Ag8 S12 118.56(13) . . ?
C53 Ag8 S10 113.86(13) . . ?
S12 Ag8 S10 110.85(4) . . ?
C53 Ag8 Ag9 47.64(12) . . ?
S12 Ag8 Ag9 96.91(3) . . ?
S10 Ag8 Ag9 152.24(3) . . ?
C53 Ag8 Ag7 45.92(12) . . ?
S12 Ag8 Ag7 154.85(3) . . ?
S10 Ag8 Ag7 94.30(3) . . ?
Ag9 Ag8 Ag7 57.943(14) . . ?
C53 Ag8 Br1 104.49(12) . . ?
S12 Ag8 Br1 102.85(3) . . ?
S10 Ag8 Br1 104.29(3) . . ?
Ag9 Ag8 Br1 68.620(16) . . ?
Ag7 Ag8 Br1 69.684(16) . . ?
C53 Ag8 Ag5 140.38(12) . . ?
S12 Ag8 Ag5 100.84(3) . . ?
S10 Ag8 Ag5 48.81(3) . . ?
Ag9 Ag8 Ag5 127.79(2) . . ?
Ag7 Ag8 Ag5 95.779(16) . . ?
Br1 Ag8 Ag5 59.689(15) . . ?
C53 Ag9 S4 131.40(14) . . ?
C53 Ag9 S11 124.55(14) . . ?
S4 Ag9 S11 101.78(4) . . ?
C53 Ag9 Ag7 47.83(13) . . ?
S4 Ag9 Ag7 96.56(3) . . ?
S11 Ag9 Ag7 153.01(3) . . ?
C53 Ag9 Ag8 51.40(14) . . ?
S4 Ag9 Ag8 147.38(3) . . ?
S11 Ag9 Ag8 93.66(3) . . ?
Ag7 Ag9 Ag8 61.029(14) . . ?
C61 Ag10 S7 131.55(14) . . ?
C61 Ag10 S6 127.51(14) . . ?
S7 Ag10 S6 98.05(4) . . ?
C61 Ag10 Ag11 49.64(14) . . ?
S7 Ag10 Ag11 96.88(3) . . ?
S6 Ag10 Ag11 153.96(4) . . ?
C61 Ag10 Ag12 49.82(14) . . ?
S7 Ag10 Ag12 151.17(3) . . ?
S6 Ag10 Ag12 96.24(3) . . ?
Ag11 Ag10 Ag12 61.723(14) . . ?
C61 Ag11 S8 131.12(14) . . ?
C61 Ag11 S12 123.69(13) . . ?
S8 Ag11 S12 103.07(4) . . ?
C61 Ag11 Ag10 48.82(13) . . ?
S8 Ag11 Ag10 96.26(3) . . ?
S12 Ag11 Ag10 150.94(3) . . ?
C61 Ag11 Ag12 48.66(14) . . ?
S8 Ag11 Ag12 148.68(3) . . ?
S12 Ag11 Ag12 93.95(3) . . ?
Ag10 Ag11 Ag12 59.608(14) . . ?
C61 Ag12 S11 124.61(14) . . ?
C61 Ag12 S5 123.97(14) . . ?
S11 Ag12 S5 104.93(4) . . ?
C61 Ag12 Ag10 48.25(13) . . ?
S11 Ag12 Ag10 153.98(3) . . ?
S5 Ag12 Ag10 96.15(3) . . ?
C61 Ag12 Ag11 47.93(14) . . ?
S11 Ag12 Ag11 97.37(3) . . ?
S5 Ag12 Ag11 152.95(3) . . ?
Ag10 Ag12 Ag11 58.669(14) . . ?
C105 Ag13 S13 119.37(13) . . ?
C105 Ag13 S18 115.51(12) . . ?
S13 Ag13 S18 114.08(4) . . ?
C105 Ag13 Ag14 46.08(12) . . ?
S13 Ag13 Ag14 95.10(3) . . ?
S18 Ag13 Ag14 150.57(3) . . ?
C105 Ag13 Ag15 46.64(13) . . ?
S13 Ag13 Ag15 150.52(4) . . ?
S18 Ag13 Ag15 94.50(3) . . ?
Ag14 Ag13 Ag15 56.070(14) . . ?
C105 Ag13 Ag19 138.97(13) . . ?
S13 Ag13 Ag19 99.54(3) . . ?
S18 Ag13 Ag19 50.68(3) . . ?
Ag14 Ag13 Ag19 123.28(2) . . ?
Ag15 Ag13 Ag19 92.934(17) . . ?
C105 Ag14 S14 124.75(14) . . ?
C105 Ag14 S15 129.58(13) . . ?
S14 Ag14 S15 102.15(4) . . ?
C105 Ag14 Ag15 50.10(14) . . ?
S14 Ag14 Ag15 154.09(4) . . ?
S15 Ag14 Ag15 95.07(3) . . ?
C105 Ag14 Ag13 49.29(12) . . ?
S14 Ag14 Ag13 95.05(3) . . ?
S15 Ag14 Ag13 151.30(4) . . ?
Ag15 Ag14 Ag13 62.016(14) . . ?
C105 Ag14 Ag25 138.41(14) . . ?
S14 Ag14 Ag25 87.80(5) . . ?
S15 Ag14 Ag25 49.19(6) . . ?
Ag15 Ag14 Ag25 89.00(4) . . ?
Ag13 Ag14 Ag25 109.63(5) . . ?
C105 Ag15 S16 131.52(12) . . ?
C105 Ag15 S17 122.44(13) . . ?
S16 Ag15 S17 100.77(4) . . ?
C105 Ag15 Ag14 49.36(12) . . ?
S16 Ag15 Ag14 98.70(3) . . ?
S17 Ag15 Ag14 155.04(3) . . ?
C105 Ag15 Ag13 49.18(12) . . ?
S16 Ag15 Ag13 154.51(4) . . ?
S17 Ag15 Ag13 94.61(3) . . ?
Ag14 Ag15 Ag13 61.914(14) . . ?
C113 Ag16 S19 124.67(16) . . ?
C113 Ag16 S13 131.07(16) . . ?
S19 Ag16 S13 100.32(4) . . ?
C113 Ag16 Ag18 50.05(17) . . ?
S19 Ag16 Ag18 152.25(4) . . ?
S13 Ag16 Ag18 98.35(3) . . ?
C113 Ag16 Ag17 49.18(17) . . ?
S19 Ag16 Ag17 94.16(3) . . ?
S13 Ag16 Ag17 154.24(4) . . ?
Ag18 Ag16 Ag17 61.464(16) . . ?
C113 Ag17 S22 122.79(17) . . ?
C113 Ag17 S20 123.56(17) . . ?
S22 Ag17 S20 105.38(5) . . ?
C113 Ag17 Ag16 47.91(15) . . ?
S22 Ag17 Ag16 153.91(4) . . ?
S20 Ag17 Ag16 97.54(3) . . ?
C113 Ag17 Ag18 47.97(16) . . ?
S22 Ag17 Ag18 97.42(4) . . ?
S20 Ag17 Ag18 153.71(4) . . ?
Ag16 Ag17 Ag18 57.672(15) . . ?
C113 Ag18 S21 123.26(16) . . ?
C113 Ag18 S14 129.27(16) . . ?
S21 Ag18 S14 103.74(5) . . ?
C113 Ag18 Ag16 49.63(16) . . ?
S21 Ag18 Ag16 152.73(4) . . ?
S14 Ag18 Ag16 95.87(3) . . ?
C113 Ag18 Ag17 48.84(16) . . ?
S21 Ag18 Ag17 94.28(4) . . ?
S14 Ag18 Ag17 151.52(4) . . ?
Ag16 Ag18 Ag17 60.864(16) . . ?
C113 Ag18 Ag25 134.67(17) . . ?
S21 Ag18 Ag25 46.15(6) . . ?
S14 Ag18 Ag25 90.82(5) . . ?
Ag16 Ag18 Ag25 115.87(5) . . ?
Ag17 Ag18 Ag25 85.91(4) . . ?
C121 Ag19 S19 117.72(13) . . ?
C121 Ag19 S18 118.16(13) . . ?
S19 Ag19 S18 111.04(4) . . ?
C121 Ag19 Ag21 47.06(12) . . ?
S19 Ag19 Ag21 153.17(4) . . ?
S18 Ag19 Ag21 95.50(3) . . ?
C121 Ag19 Ag20 47.52(12) . . ?
S19 Ag19 Ag20 95.30(3) . . ?
S18 Ag19 Ag20 153.24(3) . . ?
Ag21 Ag19 Ag20 57.950(14) . . ?
C121 Ag19 Ag13 146.11(13) . . ?
S19 Ag19 Ag13 94.84(3) . . ?
S18 Ag19 Ag13 50.22(3) . . ?
Ag21 Ag19 Ag13 99.406(17) . . ?
Ag20 Ag19 Ag13 125.26(2) . . ?
C121 Ag20 S24 130.18(14) . . ?
C121 Ag20 S20 120.09(13) . . ?
S24 Ag20 S20 103.69(5) . . ?
C121 Ag20 Ag21 48.15(13) . . ?
S24 Ag20 Ag21 98.67(4) . . ?
S20 Ag20 Ag21 154.28(4) . . ?
C121 Ag20 Ag19 49.59(14) . . ?
S24 Ag20 Ag19 152.09(4) . . ?
S20 Ag20 Ag19 95.07(3) . . ?
Ag21 Ag20 Ag19 59.610(14) . . ?
C121 Ag21 S23 131.54(14) . . ?
C121 Ag21 S17 129.93(14) . . ?
S23 Ag21 S17 97.52(4) . . ?
C121 Ag21 Ag20 50.27(13) . . ?
S23 Ag21 Ag20 94.31(4) . . ?
S17 Ag21 Ag20 150.62(3) . . ?
C121 Ag21 Ag19 51.28(14) . . ?
S23 Ag21 Ag19 147.12(4) . . ?
S17 Ag21 Ag19 94.57(3) . . ?
Ag20 Ag21 Ag19 62.440(15) . . ?
C129 Ag22 S23 127.4(3) . . ?
C137 Ag22 S23 134.6(13) . . ?
C129 Ag22 S16 122.2(3) . . ?
C137 Ag22 S16 120.5(13) . . ?
S23 Ag22 S16 102.91(5) . . ?
C129 Ag22 Ag23 51.0(3) . . ?
C137 Ag22 Ag23 46.4(12) . . ?
S23 Ag22 Ag23 98.18(4) . . ?
S16 Ag22 Ag23 153.55(4) . . ?
C129 Ag22 Ag24 51.4(2) . . ?
S23 Ag22 Ag24 155.68(4) . . ?
S16 Ag22 Ag24 93.90(3) . . ?
Ag23 Ag22 Ag24 61.462(18) . . ?
C137 Ag22 Ag25 53.3(11) . . ?
S23 Ag22 Ag25 143.28(6) . . ?
S16 Ag22 Ag25 92.15(5) . . ?
Ag23 Ag22 Ag25 61.48(4) . . ?
C137 Ag23 S22 120.4(12) . . ?
C129 Ag23 S22 131.1(2) . . ?
C137 Ag23 S24 137.9(12) . . ?
C129 Ag23 S24 125.9(2) . . ?
S22 Ag23 S24 100.98(5) . . ?
C137 Ag23 Ag22 53.0(14) . . ?
C129 Ag23 Ag22 48.7(3) . . ?
S22 Ag23 Ag22 149.05(4) . . ?
S24 Ag23 Ag22 95.18(4) . . ?
C129 Ag23 Ag24 50.1(2) . . ?
S22 Ag23 Ag24 96.08(4) . . ?
S24 Ag23 Ag24 150.24(4) . . ?
Ag22 Ag23 Ag24 59.478(17) . . ?
C137 Ag23 Ag25 54.8(13) . . ?
S22 Ag23 Ag25 88.64(6) . . ?
S24 Ag23 Ag25 140.02(6) . . ?
Ag22 Ag23 Ag25 62.59(4) . . ?
C129 Ag24 S21 131.0(3) . . ?
C129 Ag24 S15 128.1(3) . . ?
S21 Ag24 S15 98.46(5) . . ?
C129 Ag24 Ag22 48.4(3) . . ?
S21 Ag24 Ag22 148.64(4) . . ?
S15 Ag24 Ag22 98.57(4) . . ?
C129 Ag24 Ag23 49.4(3) . . ?
S21 Ag24 Ag23 96.20(4) . . ?
S15 Ag24 Ag23 153.29(4) . . ?
Ag22 Ag24 Ag23 59.059(18) . . ?
S21 Ag25 C137 108.4(11) . . ?
S21 Ag25 S15 106.57(10) . . ?
C137 Ag25 S15 108.2(11) . . ?
S21 Ag25 Br2 115.95(11) . . ?
C137 Ag25 Br2 107.0(11) . . ?
S15 Ag25 Br2 110.45(9) . . ?
S21 Ag25 Ag23 99.10(8) . . ?
C137 Ag25 Ag23 43.2(11) . . ?
S15 Ag25 Ag23 147.50(11) . . ?
Br2 Ag25 Ag23 74.20(6) . . ?
S21 Ag25 Ag22 153.26(10) . . ?
C137 Ag25 Ag22 47.8(11) . . ?
S15 Ag25 Ag22 94.45(8) . . ?
Br2 Ag25 Ag22 69.71(5) . . ?
Ag23 Ag25 Ag22 55.93(4) . . ?
S21 Ag25 Ag18 51.87(7) . . ?
C137 Ag25 Ag18 144.5(12) . . ?
S15 Ag25 Ag18 106.08(8) . . ?
Br2 Ag25 Ag18 68.45(6) . . ?
Ag23 Ag25 Ag18 105.37(7) . . ?
Ag22 Ag25 Ag18 137.60(9) . . ?
S21 Ag25 Ag14 107.91(9) . . ?
C137 Ag25 Ag14 141.9(12) . . ?
S15 Ag25 Ag14 49.36(5) . . ?
Br2 Ag25 Ag14 66.08(6) . . ?
Ag23 Ag25 Ag14 138.67(9) . . ?
Ag22 Ag25 Ag14 98.27(6) . . ?
Ag18 Ag25 Ag14 70.65(6) . . ?
O1 C1 C2 110.9(10) . . ?
C3 C2 C1 113.8(12) . . ?
O1 C1B C2B 100.0(8) . . ?
C3B C2B C1B 101.9(9) . . ?
O2 C4 C5 108.3(6) . . ?
C6 C5 C4 114.9(7) . . ?
O3 C7 C8 108.6(6) . . ?
C9 C8 C7 113.9(9) . . ?
O4 C10 C11 107.3(5) . . ?
C12 C11 C10 112.9(7) . . ?
C14 C13 O5 110.7(6) . . ?
C15 C14 C13 112.1(7) . . ?
C17 C16 O6 110.6(6) . . ?
C16 C17 C18 112.2(7) . . ?
O7 C19 C20 107.7(5) . . ?
C21 C20 C19 114.5(7) . . ?
O8 C22 C23B 121.1(10) . . ?
O8 C22 C23 101.1(8) . . ?
C22 C23 C24 107.2(13) . . ?
C22 C23B C24B 103.2(8) . . ?
O9 C25 C26 109.7(6) . . ?
C25 C26 C27 111.8(6) . . ?
O10 C28 C29 110.6(9) . . ?
C28 C29 C30 109.7(10) . . ?
C29B C28B O10 101.6(9) . . ?
C28B C29B C30B 113.2(11) . . ?
C32 C31 O11 111.0(5) . . ?
C31 C32 C33 115.5(6) . . ?
O12 C34 C35 107.4(4) . . ?
C34 C35 C36 109.6(5) . . ?
C38 C37 Ag3 135.4(4) . . ?
C38 C37 Ag1 138.1(4) . . ?
Ag3 C37 Ag1 81.38(17) . . ?
C38 C37 Ag2 118.2(4) . . ?
Ag3 C37 Ag2 81.12(17) . . ?
Ag1 C37 Ag2 80.65(16) . . ?
C37 C38 C39 176.5(6) . . ?
C44 C39 C40 119.3(6) . . ?
C44 C39 C38 121.9(6) . . ?
C40 C39 C38 118.8(6) . . ?
C41 C40 C39 119.6(7) . . ?
C42 C41 C40 120.9(8) . . ?
C41 C42 C43 120.7(7) . . ?
C42 C43 C44 120.0(7) . . ?
C39 C44 C43 119.4(7) . . ?
C46 C45 Ag6 143.6(4) . . ?
C46 C45 Ag4 132.8(4) . . ?
Ag6 C45 Ag4 81.15(17) . . ?
C46 C45 Ag5 109.4(4) . . ?
Ag6 C45 Ag5 84.28(17) . . ?
Ag4 C45 Ag5 82.82(17) . . ?
C45 C46 C47 178.3(6) . . ?
C48 C47 C52 118.6(5) . . ?
C48 C47 C46 119.9(5) . . ?
C52 C47 C46 121.5(5) . . ?
C49 C48 C47 120.2(5) . . ?
C50 C49 C48 120.2(6) . . ?
C51 C50 C49 120.5(6) . . ?
C50 C51 C52 120.3(6) . . ?
C51 C52 C47 120.2(6) . . ?
C54 C53 Ag7 151.9(5) . . ?
C54 C53 Ag9 125.7(4) . . ?
Ag7 C53 Ag9 82.23(17) . . ?
C54 C53 Ag8 103.1(4) . . ?
Ag7 C53 Ag8 82.41(18) . . ?
Ag9 C53 Ag8 80.95(18) . . ?
C53 C54 C55 179.9(10) . . ?
C56 C55 C60 118.9(5) . . ?
C56 C55 C54 119.7(5) . . ?
C60 C55 C54 121.5(5) . . ?
C57 C56 C55 120.0(5) . . ?
C58 C57 C56 120.9(6) . . ?
C57 C58 C59 119.4(5) . . ?
C60 C59 C58 121.1(6) . . ?
C59 C60 C55 119.6(6) . . ?
C62 C61 Ag10 138.1(5) . . ?
C62 C61 Ag11 128.8(5) . . ?
Ag10 C61 Ag11 81.53(18) . . ?
C62 C61 Ag12 124.3(4) . . ?
Ag10 C61 Ag12 81.93(18) . . ?
Ag11 C61 Ag12 83.41(19) . . ?
C61 C62 C63 179.4(7) . . ?
C64 C63 C68 119.0(7) . . ?
C64 C63 C62 120.9(7) . . ?
C68 C63 C62 120.1(6) . . ?
C65 C64 C63 121.1(9) . . ?
C66 C65 C64 119.4(10) . . ?
C65 C66 C67 121.9(9) . . ?
C66 C67 C68 118.8(10) . . ?
C63 C68 C67 119.8(9) . . ?
O13 C69 C70 109.6(6) . . ?
C71 C70 C69 113.9(6) . . ?
O14 C72 C73 108.0(5) . . ?
C72 C73 C74 113.9(5) . . ?
O15 C75 C76 108.4(5) . . ?
C75 C76 C77 112.8(5) . . ?
O16 C78 C79B 128.2(8) . . ?
O16 C78 C79 108.9(8) . . ?
C78 C79 C80 112.2(15) . . ?
C78 C79B C80B 101.7(8) . . ?
O17 C81 C82 110.9(4) . . ?
C81 C82 C83 112.2(5) . . ?
O18 C84 C85 109.0(5) . . ?
C86 C85 C84 112.8(7) . . ?
O19 C87 C88 108.0(13) . . ?
C87 C88 C89 103.1(14) . . ?
C88B C87B O19 108.4(15) . . ?
C87B C88B C89B 107.2(15) . . ?
O20 C90 C91 107.9(5) . . ?
C90 C91 C92 111.1(5) . . ?
C94 C93 O21 109.2(6) . . ?
C93 C94 C95 117.0(9) . . ?
O22 C96 C97 104.4(10) . . ?
C98 C97 C96 97.4(7) . . ?
O22 C96B C97B 97(3) . . ?
C98B C97B C96B 138(7) . . ?
O23 C99 C100 110.5(8) . . ?
O23 C99 C00B 107.5(8) . . ?
C101 C100 C99 112.4(11) . . ?
C99 C00B C01B 105.4(11) . . ?
O24 C102 C103 108.6(7) . . ?
O24 C102 C03B 103.3(7) . . ?
C102 C103 C104 103.5(9) . . ?
C04B C03B C102 112.4(10) . . ?
C106 C105 Ag14 145.3(4) . . ?
C106 C105 Ag15 132.3(4) . . ?
Ag14 C105 Ag15 80.54(17) . . ?
C106 C105 Ag13 106.7(4) . . ?
Ag14 C105 Ag13 84.63(17) . . ?
Ag15 C105 Ag13 84.18(17) . . ?
C105 C106 C107 178.8(6) . . ?
C112 C107 C108 119.7(6) . . ?
C112 C107 C106 120.6(6) . . ?
C108 C107 C106 119.7(5) . . ?
C109 C108 C107 120.0(7) . . ?
C110 C109 C108 120.0(9) . . ?
C109 C110 C111 122.4(8) . . ?
C110 C111 C112 118.5(8) . . ?
C107 C112 C111 119.4(8) . . ?
C114 C113 Ag16 129.5(6) . . ?
C114 C113 Ag18 135.9(5) . . ?
Ag16 C113 Ag18 80.3(2) . . ?
C114 C113 Ag17 126.4(5) . . ?
Ag16 C113 Ag17 82.9(2) . . ?
Ag18 C113 Ag17 83.2(2) . . ?
C113 C114 C115 177.3(7) . . ?
C116 C115 C120 117.8(6) . . ?
C116 C115 C114 119.9(6) . . ?
C120 C115 C114 122.2(6) . . ?
C115 C116 C117 121.2(8) . . ?
C118 C117 C116 119.8(8) . . ?
C119 C118 C117 120.4(8) . . ?
C118 C119 C120 119.9(7) . . ?
C119 C120 C115 120.9(7) . . ?
C122 C121 Ag21 155.0(4) . . ?
C122 C121 Ag20 120.5(4) . . ?
Ag21 C121 Ag20 81.59(17) . . ?
C122 C121 Ag19 110.7(4) . . ?
Ag21 C121 Ag19 81.66(17) . . ?
Ag20 C121 Ag19 82.89(17) . . ?
C121 C122 C123 176.7(6) . . ?
C128 C123 C124 118.8(5) . . ?
C128 C123 C122 121.5(5) . . ?
C124 C123 C122 119.7(5) . . ?
C125 C124 C123 120.7(7) . . ?
C126 C125 C124 119.6(7) . . ?
C125 C126 C127 121.6(6) . . ?
C126 C127 C128 119.1(7) . . ?
C127 C128 C123 120.2(6) . . ?
C130 C129 Ag22 124.1(7) . . ?
C130 C129 Ag23 144.2(8) . . ?
Ag22 C129 Ag23 80.3(3) . . ?
C130 C129 Ag24 125.6(8) . . ?
Ag22 C129 Ag24 80.2(3) . . ?
Ag23 C129 Ag24 80.5(3) . . ?
C129 C130 C131 176.9(9) . . ?
C136 C131 C132 116.8(7) . . ?
C136 C131 C130 120.4(7) . . ?
C132 C131 C130 122.8(8) . . ?
C133 C132 C131 119.6(9) . . ?
C134 C133 C132 121.8(9) . . ?
C135 C134 C133 120.6(9) . . ?
C134 C135 C136 120.5(9) . . ?
C135 C136 C131 120.6(8) . . ?
C138 C137 Ag23 124(4) . . ?
C138 C137 Ag22 151(4) . . ?
Ag23 C137 Ag22 80.7(15) . . ?
C138 C137 Ag25 90(3) . . ?
Ag23 C137 Ag25 81.9(14) . . ?
Ag22 C137 Ag25 78.9(15) . . ?
C137 C138 C139 167(4) . . ?
C140 C139 C144 120.0 . . ?
C140 C139 C138 122.9(18) . . ?
C144 C139 C138 117.0(18) . . ?
C139 C140 C141 120.0 . . ?
C142 C141 C140 120.0 . . ?
C141 C142 C143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C143 C144 C139 120.0 . . ?
C1B O1 P1 128.3(7) . . ?
C1 O1 P1 122.0(6) . . ?
C4 O2 P1 128.6(4) . . ?
C7 O3 P2 122.4(4) . . ?
C10 O4 P2 121.9(4) . . ?
C13 O5 P3 120.3(4) . . ?
C16 O6 P3 120.0(4) . . ?
C19 O7 P4 121.5(3) . . ?
C22 O8 P4 120.6(4) . . ?
C25 O9 P5 120.7(4) . . ?
C28 O10 P5 128.5(5) . . ?
C28B O10 P5 113.4(6) . . ?
C31 O11 P6 122.3(3) . . ?
C34 O12 P6 119.8(3) . . ?
C69 O13 P7 122.3(4) . . ?
C72 O14 P7 125.4(3) . . ?
C75 O15 P8 119.8(3) . . ?
C78 O16 P8 119.8(4) . . ?
C81 O17 P9 122.5(3) . . ?
C84 O18 P9 124.0(3) . . ?
C87B O19 P10 129.0(12) . . ?
C87 O19 P10 117.2(12) . . ?
C90 O20 P10 120.7(3) . . ?
C93 O21 P11 121.4(5) . . ?
C96 O22 P11 119.8(6) . . ?
C96B O22 P11 125(2) . . ?
C99 O23 P12 120.5(4) . . ?
C102 O24 P12 123.6(4) . . ?
O2 P1 O1 99.8(2) . . ?
O2 P1 S1 107.03(18) . . ?
O1 P1 S1 109.04(17) . . ?
O2 P1 S2 111.37(19) . . ?
O1 P1 S2 108.84(17) . . ?
S1 P1 S2 119.01(8) . . ?
O4 P2 O3 108.6(2) . . ?
O4 P2 S3 102.85(16) . . ?
O3 P2 S3 111.16(16) . . ?
O4 P2 S4 110.62(15) . . ?
O3 P2 S4 102.31(16) . . ?
S3 P2 S4 121.04(8) . . ?
O5 P3 O6 107.9(2) . . ?
O5 P3 S5 103.78(16) . . ?
O6 P3 S5 110.30(17) . . ?
O5 P3 S6 110.38(17) . . ?
O6 P3 S6 103.70(16) . . ?
S5 P3 S6 120.35(8) . . ?
O8 P4 O7 107.4(2) . . ?
O8 P4 S7 111.11(18) . . ?
O7 P4 S7 103.39(14) . . ?
O8 P4 S8 103.06(16) . . ?
O7 P4 S8 111.08(16) . . ?
S7 P4 S8 120.36(8) . . ?
O10 P5 O9 108.6(3) . . ?
O10 P5 S10 111.31(17) . . ?
O9 P5 S10 102.34(17) . . ?
O10 P5 S9 102.63(17) . . ?
O9 P5 S9 111.31(17) . . ?
S10 P5 S9 120.43(8) . . ?
O12 P6 O11 107.2(2) . . ?
O12 P6 S11 104.25(15) . . ?
O11 P6 S11 110.62(15) . . ?
O12 P6 S12 110.38(15) . . ?
O11 P6 S12 103.00(14) . . ?
S11 P6 S12 120.84(8) . . ?
O14 P7 O13 107.6(2) . . ?
O14 P7 S14 105.91(16) . . ?
O13 P7 S14 103.09(16) . . ?
O14 P7 S13 109.24(16) . . ?
O13 P7 S13 109.50(17) . . ?
S14 P7 S13 120.76(8) . . ?
O16 P8 O15 107.4(2) . . ?
O16 P8 S15 111.15(17) . . ?
O15 P8 S15 104.42(15) . . ?
O16 P8 S16 103.75(16) . . ?
O15 P8 S16 109.71(15) . . ?
S15 P8 S16 119.97(8) . . ?
O18 P9 O17 101.85(19) . . ?
O18 P9 S17 111.07(15) . . ?
O17 P9 S17 109.70(15) . . ?
O18 P9 S18 105.25(14) . . ?
O17 P9 S18 108.84(15) . . ?
S17 P9 S18 118.75(8) . . ?
O19 P10 O20 108.4(2) . . ?
O19 P10 S20 103.97(17) . . ?
O20 P10 S20 109.50(16) . . ?
O19 P10 S19 109.85(17) . . ?
O20 P10 S19 103.91(15) . . ?
S20 P10 S19 120.85(8) . . ?
O22 P11 O21 108.6(3) . . ?
O22 P11 S22 104.4(2) . . ?
O21 P11 S22 109.5(2) . . ?
O22 P11 S21 110.1(2) . . ?
O21 P11 S21 102.55(18) . . ?
S22 P11 S21 121.33(9) . . ?
O23 P12 O24 108.1(2) . . ?
O23 P12 S23 110.99(17) . . ?
O24 P12 S23 102.44(17) . . ?
O23 P12 S24 103.50(17) . . ?
O24 P12 S24 111.62(18) . . ?
S23 P12 S24 119.89(9) . . ?
F4 P13 F1 89.7(5) . . ?
F4 P13 F6 91.5(5) . . ?
F1 P13 F6 88.9(4) . . ?
F4 P13 F3 89.9(4) . . ?
F1 P13 F3 91.5(4) . . ?
F6 P13 F3 178.6(4) . . ?
F4 P13 F2 92.1(5) . . ?
F1 P13 F2 177.8(4) . . ?
F6 P13 F2 92.3(4) . . ?
F3 P13 F2 87.2(4) . . ?
F4 P13 F5 177.8(5) . . ?
F1 P13 F5 88.6(5) . . ?
F6 P13 F5 90.0(4) . . ?
F3 P13 F5 88.7(4) . . ?
F2 P13 F5 89.5(4) . . ?
F12 P14 F11 83.4(10) . . ?
F12 P14 F10 87.4(9) . . ?
F11 P14 F10 170.9(11) . . ?
F12 P14 F9 171.9(9) . . ?
F11 P14 F9 102.3(11) . . ?
F10 P14 F9 86.7(9) . . ?
F12 P14 F8 96.3(8) . . ?
F11 P14 F8 90.3(5) . . ?
F10 P14 F8 91.5(5) . . ?
F9 P14 F8 89.5(5) . . ?
F12 P14 F7 92.3(8) . . ?
F11 P14 F7 89.1(6) . . ?
F10 P14 F7 90.5(5) . . ?
F9 P14 F7 82.2(5) . . ?
F8 P14 F7 171.3(5) . . ?
P1 S1 Ag3 103.35(7) . . ?
P1 S1 Ag6 105.85(6) . . ?
Ag3 S1 Ag6 96.00(4) . . ?
P1 S2 Ag1 102.99(6) . . ?
P1 S2 Ag4 104.67(6) . . ?
Ag1 S2 Ag4 91.75(4) . . ?
P2 S3 Ag7 103.40(6) . . ?
P2 S3 Ag1 103.22(6) . . ?
Ag7 S3 Ag1 98.95(5) . . ?
P2 S4 Ag2 101.75(6) . . ?
P2 S4 Ag9 103.58(6) . . ?
Ag2 S4 Ag9 93.24(4) . . ?
P3 S5 Ag2 105.21(7) . . ?
P3 S5 Ag12 103.71(7) . . ?
Ag2 S5 Ag12 89.83(4) . . ?
P3 S6 Ag3 103.45(7) . . ?
P3 S6 Ag10 101.91(6) . . ?
Ag3 S6 Ag10 101.30(5) . . ?
P4 S7 Ag10 105.24(6) . . ?
P4 S7 Ag6 99.37(6) . . ?
Ag10 S7 Ag6 101.34(5) . . ?
P4 S8 Ag5 102.11(6) . . ?
P4 S8 Ag11 105.24(6) . . ?
Ag5 S8 Ag11 96.62(4) . . ?
P5 S9 Ag4 105.61(7) . . ?
P5 S9 Ag7 100.77(6) . . ?
Ag4 S9 Ag7 103.45(4) . . ?
P5 S10 Ag5 104.11(6) . . ?
P5 S10 Ag8 106.68(7) . . ?
Ag5 S10 Ag8 81.87(4) . . ?
P6 S11 Ag12 98.22(6) . . ?
P6 S11 Ag9 108.27(6) . . ?
Ag12 S11 Ag9 97.24(4) . . ?
P6 S12 Ag8 108.49(6) . . ?
P6 S12 Ag11 100.02(6) . . ?
Ag8 S12 Ag11 90.62(4) . . ?
P7 S13 Ag16 103.14(7) . . ?
P7 S13 Ag13 104.58(7) . . ?
Ag16 S13 Ag13 90.51(5) . . ?
P7 S14 Ag14 103.06(6) . . ?
P7 S14 Ag18 104.86(7) . . ?
Ag14 S14 Ag18 96.25(5) . . ?
P8 S15 Ag25 108.14(9) . . ?
P8 S15 Ag14 104.98(6) . . ?
Ag25 S15 Ag14 81.45(8) . . ?
P8 S15 Ag24 98.37(7) . . ?
Ag14 S15 Ag24 100.30(5) . . ?
P8 S16 Ag15 103.12(7) . . ?
P8 S16 Ag22 104.91(7) . . ?
Ag15 S16 Ag22 95.66(5) . . ?
P9 S17 Ag15 101.73(6) . . ?
P9 S17 Ag21 106.07(6) . . ?
Ag15 S17 Ag21 99.85(4) . . ?
P9 S18 Ag13 104.81(6) . . ?
P9 S18 Ag19 109.37(6) . . ?
Ag13 S18 Ag19 79.10(4) . . ?
P10 S19 Ag16 102.30(7) . . ?
P10 S19 Ag19 107.81(7) . . ?
Ag16 S19 Ag19 93.89(5) . . ?
P10 S20 Ag20 106.98(7) . . ?
P10 S20 Ag17 100.69(7) . . ?
Ag20 S20 Ag17 91.96(5) . . ?
P11 S21 Ag25 108.50(10) . . ?
P11 S21 Ag18 101.38(9) . . ?
Ag25 S21 Ag18 81.98(9) . . ?
P11 S21 Ag24 103.74(8) . . ?
Ag18 S21 Ag24 101.52(5) . . ?
P11 S22 Ag17 100.16(8) . . ?
P11 S22 Ag23 105.22(9) . . ?
Ag17 S22 Ag23 98.10(5) . . ?
P12 S23 Ag22 103.34(7) . . ?
P12 S23 Ag21 102.35(7) . . ?
Ag22 S23 Ag21 102.15(5) . . ?
P12 S24 Ag20 100.81(7) . . ?
P12 S24 Ag23 102.75(7) . . ?
Ag20 S24 Ag23 99.10(5) . . ?
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 2.266(5) . ?
Ag1 S2 2.5086(13) . ?
Ag1 S3 2.5325(13) . ?
Ag1 Ag2 2.9487(6) . ?
Ag1 Ag3 2.9508(6) . ?
Ag2 C37 2.290(5) . ?
Ag2 S5 2.5079(14) . ?
Ag2 S4 2.5130(13) . ?
Ag2 Ag3 2.9584(6) . ?
Ag3 C37 2.260(5) . ?
Ag3 S1 2.5061(13) . ?
Ag3 S6 2.5253(13) . ?
Ag4 C45 2.231(5) . ?
Ag4 S2 2.5217(13) . ?
Ag4 S9 2.5269(13) . ?
Ag4 Ag6 2.8806(6) . ?
Ag4 Ag5 2.9813(6) . ?
Ag5 C45 2.275(5) . ?
Ag5 S8 2.5022(14) . ?
Ag5 S10 2.5178(13) . ?
Ag5 Ag6 3.0013(6) . ?
Ag5 Ag8 3.3119(6) . ?
Ag6 C45 2.197(5) . ?
Ag6 S1 2.5071(13) . ?
Ag6 S7 2.5462(13) . ?
Ag7 C53 2.173(5) . ?
Ag7 S3 2.5013(13) . ?
Ag7 S9 2.5436(13) . ?
Ag7 Ag9 2.9051(6) . ?
Ag7 Ag8 2.9988(6) . ?
Ag8 C53 2.373(6) . ?
Ag8 S12 2.5236(13) . ?
Ag8 S10 2.5370(13) . ?
Ag8 Ag9 2.9988(6) . ?
Ag8 Br1 3.0543(7) . ?
Ag9 C53 2.244(5) . ?
Ag9 S4 2.5191(13) . ?
Ag9 S11 2.5387(13) . ?
Ag10 C61 2.208(5) . ?
Ag10 S7 2.5137(13) . ?
Ag10 S6 2.5371(14) . ?
Ag10 Ag11 2.9020(6) . ?
Ag10 Ag12 2.9306(6) . ?
Ag11 C61 2.236(5) . ?
Ag11 S8 2.5213(13) . ?
Ag11 S12 2.5278(13) . ?
Ag11 Ag12 2.9920(6) . ?
Ag12 C61 2.261(5) . ?
Ag12 S11 2.5241(13) . ?
Ag12 S5 2.5264(14) . ?
Ag13 C105 2.315(5) . ?
Ag13 S13 2.5207(14) . ?
Ag13 S18 2.5224(13) . ?
Ag13 Ag14 3.0402(6) . ?
Ag13 Ag15 3.0430(6) . ?
Ag13 Ag19 3.2229(6) . ?
Ag14 C105 2.199(5) . ?
Ag14 S14 2.5101(13) . ?
Ag14 S15 2.5387(14) . ?
Ag14 Ag15 2.8592(6) . ?
Ag14 Ag25 3.308(2) . ?
Ag15 C105 2.224(5) . ?
Ag15 S16 2.5144(14) . ?
Ag15 S17 2.5198(13) . ?
Ag16 C113 2.220(6) . ?
Ag16 S19 2.5052(14) . ?
Ag16 S13 2.5126(14) . ?
Ag16 Ag18 2.8722(7) . ?
Ag16 Ag17 2.9690(7) . ?
Ag17 C113 2.264(6) . ?
Ag17 S22 2.5172(16) . ?
Ag17 S20 2.5235(15) . ?
Ag17 Ag18 2.9862(7) . ?
Ag18 C113 2.234(6) . ?
Ag18 S21 2.5156(17) . ?
Ag18 S14 2.5202(13) . ?
Ag18 Ag25 3.167(3) . ?
Ag19 C121 2.326(5) . ?
Ag19 S19 2.5103(14) . ?
Ag19 S18 2.5392(13) . ?
Ag19 Ag21 2.9496(6) . ?
Ag19 Ag20 3.0314(6) . ?
Ag20 C121 2.253(5) . ?
Ag20 S24 2.5103(14) . ?
Ag20 S20 2.5200(14) . ?
Ag20 Ag21 2.8983(6) . ?
Ag21 C121 2.182(5) . ?
Ag21 S23 2.5120(14) . ?
Ag21 S17 2.5358(13) . ?
Ag22 C129 2.201(10) . ?
Ag22 C137 2.34(5) . ?
Ag22 S23 2.4845(15) . ?
Ag22 S16 2.5281(14) . ?
Ag22 Ag23 2.8888(7) . ?
Ag22 Ag24 2.9013(8) . ?
Ag22 Ag25 3.096(2) . ?
Ag23 C137 2.12(5) . ?
Ag23 C129 2.277(10) . ?
Ag23 S22 2.5196(17) . ?
Ag23 S24 2.5481(15) . ?
Ag23 Ag24 2.9588(7) . ?
Ag23 Ag25 3.064(2) . ?
Ag24 C129 2.301(8) . ?
Ag24 S21 2.5598(18) . ?
Ag24 S15 2.5645(14) . ?
Ag25 S21 2.306(3) . ?
Ag25 C137 2.53(5) . ?
Ag25 S15 2.532(3) . ?
Ag25 Br2 2.812(3) . ?
C1 O1 1.454(9) . ?
C1 C2 1.544(9) . ?
C2 C3 1.529(9) . ?
C1B O1 1.427(9) . ?
C1B C2B 1.547(9) . ?
C2B C3B 1.524(9) . ?
C4 O2 1.424(8) . ?
C4 C5 1.495(9) . ?
C5 C6 1.483(11) . ?
C7 O3 1.465(6) . ?
C7 C8 1.488(8) . ?
C8 C9 1.458(8) . ?
C10 O4 1.476(6) . ?
C10 C11 1.514(9) . ?
C11 C12 1.498(11) . ?
C13 C14 1.467(10) . ?
C13 O5 1.469(7) . ?
C14 C15 1.459(12) . ?
C16 C17 1.411(10) . ?
C16 O6 1.475(7) . ?
C17 C18 1.517(10) . ?
C19 O7 1.459(6) . ?
C19 C20 1.504(8) . ?
C20 C21 1.502(11) . ?
C22 O8 1.467(8) . ?
C22 C23B 1.473(11) . ?
C22 C23 1.504(8) . ?
C23 C24 1.521(10) . ?
C23B C24B 1.521(10) . ?
C25 O9 1.467(7) . ?
C25 C26 1.487(11) . ?
C26 C27 1.514(12) . ?
C28 O10 1.493(10) . ?
C28 C29 1.523(9) . ?
C29 C30 1.528(9) . ?
C28B C29B 1.492(13) . ?
C28B O10 1.533(11) . ?
C29B C30B 1.495(15) . ?
C31 C32 1.469(8) . ?
C31 O11 1.474(6) . ?
C32 C33 1.487(9) . ?
C34 O12 1.475(6) . ?
C34 C35 1.513(8) . ?
C35 C36 1.537(8) . ?
C37 C38 1.122(7) . ?
C38 C39 1.464(8) . ?
C39 C44 1.383(9) . ?
C39 C40 1.391(9) . ?
C40 C41 1.381(10) . ?
C41 C42 1.337(12) . ?
C42 C43 1.371(12) . ?
C43 C44 1.391(10) . ?
C45 C46 1.208(7) . ?
C46 C47 1.434(7) . ?
C47 C48 1.392(8) . ?
C47 C52 1.399(8) . ?
C48 C49 1.383(8) . ?
C49 C50 1.374(9) . ?
C50 C51 1.363(9) . ?
C51 C52 1.384(9) . ?
C53 C54 1.178(7) . ?
C54 C55 1.434(7) . ?
C55 C56 1.392(8) . ?
C55 C60 1.407(8) . ?
C56 C57 1.377(8) . ?
C57 C58 1.372(8) . ?
C58 C59 1.379(9) . ?
C59 C60 1.369(8) . ?
C61 C62 1.178(8) . ?
C62 C63 1.446(8) . ?
C63 C64 1.386(10) . ?
C63 C68 1.389(11) . ?
C64 C65 1.376(12) . ?
C65 C66 1.346(16) . ?
C66 C67 1.386(16) . ?
C67 C68 1.394(11) . ?
C69 O13 1.461(7) . ?
C69 C70 1.495(10) . ?
C70 C71 1.492(10) . ?
C72 O14 1.458(6) . ?
C72 C73 1.495(8) . ?
C73 C74 1.497(10) . ?
C75 O15 1.474(6) . ?
C75 C76 1.502(8) . ?
C76 C77 1.527(10) . ?
C78 O16 1.459(8) . ?
C78 C79B 1.477(11) . ?
C78 C79 1.531(8) . ?
C79 C80 1.533(10) . ?
C79B C80B 1.543(9) . ?
C81 O17 1.462(6) . ?
C81 C82 1.492(8) . ?
C82 C83 1.520(9) . ?
C84 O18 1.458(6) . ?
C84 C85 1.480(8) . ?
C85 C86 1.459(11) . ?
C87 O19 1.482(13) . ?
C87 C88 1.521(10) . ?
C88 C89 1.549(9) . ?
C87B C88B 1.475(19) . ?
C87B O19 1.475(13) . ?
C88B C89B 1.570(17) . ?
C90 O20 1.462(6) . ?
C90 C91 1.498(8) . ?
C91 C92 1.525(8) . ?
C93 C94 1.451(11) . ?
C93 O21 1.469(8) . ?
C94 C95 1.486(11) . ?
C96 O22 1.464(11) . ?
C96 C97 1.555(9) . ?
C97 C98 1.555(9) . ?
C96B O22 1.49(2) . ?
C96B C97B 1.59(2) . ?
C97B C98B 1.55(2) . ?
C99 O23 1.477(8) . ?
C99 C100 1.531(8) . ?
C99 C00B 1.540(11) . ?
C100 C101 1.517(9) . ?
C00B C01B 1.552(10) . ?
C102 O24 1.461(7) . ?
C102 C103 1.533(8) . ?
C102 C03B 1.559(10) . ?
C103 C104 1.533(9) . ?
C03B C04B 1.522(9) . ?
C105 C106 1.190(7) . ?
C106 C107 1.450(8) . ?
C107 C112 1.378(9) . ?
C107 C108 1.404(9) . ?
C108 C109 1.379(9) . ?
C109 C110 1.341(13) . ?
C110 C111 1.378(14) . ?
C111 C112 1.418(11) . ?
C113 C114 1.179(9) . ?
C114 C115 1.434(9) . ?
C115 C116 1.373(10) . ?
C115 C120 1.389(9) . ?
C116 C117 1.379(12) . ?
C117 C118 1.372(13) . ?
C118 C119 1.351(11) . ?
C119 C120 1.384(9) . ?
C121 C122 1.188(7) . ?
C122 C123 1.433(8) . ?
C123 C128 1.394(8) . ?
C123 C124 1.399(8) . ?
C124 C125 1.374(9) . ?
C125 C126 1.366(11) . ?
C126 C127 1.382(11) . ?
C127 C128 1.389(8) . ?
C129 C130 1.146(12) . ?
C130 C131 1.426(11) . ?
C131 C136 1.403(11) . ?
C131 C132 1.413(11) . ?
C132 C133 1.375(13) . ?
C133 C134 1.341(15) . ?
C134 C135 1.336(14) . ?
C135 C136 1.386(12) . ?
C137 C138 1.24(5) . ?
C138 C139 1.44(3) . ?
C139 C140 1.3900 . ?
C139 C144 1.3900 . ?
C140 C141 1.3900 . ?
C141 C142 1.3900 . ?
C142 C143 1.3900 . ?
C143 C144 1.3900 . ?
F1 P13 1.558(6) . ?
F2 P13 1.580(6) . ?
F3 P13 1.561(6) . ?
F4 P13 1.535(6) . ?
F5 P13 1.598(7) . ?
F6 P13 1.558(6) . ?
F7 P14 1.616(7) . ?
F8 P14 1.517(6) . ?
F9 P14 1.462(10) . ?
F10 P14 1.460(8) . ?
F11 P14 1.445(9) . ?
F12 P14 1.437(10) . ?
O1 P1 1.570(4) . ?
O2 P1 1.556(4) . ?
O3 P2 1.571(4) . ?
O4 P2 1.570(4) . ?
O5 P3 1.576(4) . ?
O6 P3 1.576(4) . ?
O7 P4 1.576(4) . ?
O8 P4 1.563(4) . ?
O9 P5 1.582(4) . ?
O10 P5 1.567(4) . ?
O11 P6 1.575(4) . ?
O12 P6 1.572(4) . ?
O13 P7 1.575(4) . ?
O14 P7 1.574(4) . ?
O15 P8 1.581(4) . ?
O16 P8 1.576(4) . ?
O17 P9 1.575(4) . ?
O18 P9 1.567(3) . ?
O19 P10 1.570(4) . ?
O20 P10 1.576(4) . ?
O21 P11 1.581(5) . ?
O22 P11 1.566(5) . ?
O23 P12 1.571(4) . ?
O24 P12 1.573(4) . ?
P1 S1 2.0094(19) . ?
P1 S2 2.0176(19) . ?
P2 S3 2.0058(18) . ?
P2 S4 2.0104(18) . ?
P3 S5 2.0033(19) . ?
P3 S6 2.0099(18) . ?
P4 S7 2.0039(18) . ?
P4 S8 2.0052(18) . ?
P5 S10 2.0010(18) . ?
P5 S9 2.0075(18) . ?
P6 S11 2.0058(18) . ?
P6 S12 2.0084(17) . ?
P7 S14 2.0031(19) . ?
P7 S13 2.0174(19) . ?
P8 S15 2.0001(19) . ?
P8 S16 2.0007(18) . ?
P9 S17 2.0087(18) . ?
P9 S18 2.0166(18) . ?
P10 S20 2.004(2) . ?
P10 S19 2.0058(18) . ?
P11 S22 2.006(2) . ?
P11 S21 2.011(2) . ?
P12 S23 1.9985(19) . ?
P12 S24 2.016(2) . ?
