 
data_Ag14_2D
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C65 H95 Ag14 Cl F15 N5 O11 S8, 2(C3 H7 N O)'
_chemical_formula_sum
 'C71 H109 Ag14 Cl F15 N7 O13 S8' 
_chemical_formula_weight          3355.76

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'
 'Ag'  'Ag'  -0.8971   1.1015
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 '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'
 'N'  'N'   0.0061   0.0033
 '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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    14.871(1)
_cell_length_b                    15.265(1)
_cell_length_c                    31.209(3)
_cell_angle_alpha                 76.925(2)
_cell_angle_beta                  88.638(2)
_cell_angle_gamma                 61.957(2)
_cell_volume                      6062.3(8)
_cell_formula_units_Z             2
_cell_measurement_temperature     100.0(1)
_cell_measurement_reflns_used     9568
_cell_measurement_theta_min       2.68
_cell_measurement_theta_max       27.50
 
_exptl_crystal_description        'rod'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.838          
_exptl_crystal_F_000              3252
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.360
_exptl_crystal_size_mid           0.150
_exptl_crystal_size_min           0.120
_exptl_absorpt_coefficient_mu     2.434
_shelx_estimated_absorpt_T_min    0.474
_shelx_estimated_absorpt_T_max    0.759
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.0433
_exptl_absorpt_correction_T_max   0.0805
_exptl_absorpt_process_details    
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1210 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.5379.
The λ/2 correction factor is Not present.
;
_diffrn_ambient_temperature       100.0(1)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Incoatec I\ms'
_diffrn_measurement_device_type   'Bruker D8 VENTURE PHOTON-II CPAD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_monochromator   'mirrors'
_diffrn_detector_area_resol_mean  7.4
_diffrn_reflns_number             93317
_diffrn_reflns_av_unetI/netI      0.0383
_diffrn_reflns_av_R_equivalents   0.0396
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -39
_diffrn_reflns_limit_l_max        35
_diffrn_reflns_theta_min          2.019
_diffrn_reflns_theta_max          26.732
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  0.994
_reflns_number_total              25630
_reflns_number_gt                 21965
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_cell_refinement        'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction         'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material   
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'

_refine_special_details           
;
 There is significant disorder in the structure.
 A set of restraints and constraints was applied to make both geometry
 and thermal parameters of organic molecules reasonable.
 In the case of tBu-groups C-C distances were restrained by DFIX 1.52.
 Distances in trifluoroacetic anions were restrained by DFIX 1.23,
 DFIX 1.50, DFIX 1.328 and DFIX 2.125 for C-O, C-C, C-F and F...F
 distances, respectively. 
 Distances C=O, C-N and N-C in DMF molecules were restrained by
 DFIX 1.23, DFIX 1.32 and DFIX 1.44, respectively.
 1,3-Distances C...C in DFM molecules D2 and D3 were restrained by DFIX 2.42.
 1,2-Distances in the disordered pyridine rings were restrained by DFIX 1.34
 and DFIX 1.39 for the N-C and C-C bonds, respectively.
 1,4-Distances C2A...C9A and  C4A...C7A were restrained by DFIX -3.1 as
 anti-bumping restraint.
 SADI was used to make S-C distances in tBuS with disordered pivot C atom
 the same.
 Planarity of the disordered pyridine rings and Ag-N(py) directionality
 were reached with FLAT 0.002 as well as planarity of disordered DMF
 molecules D1 and D2.
 A set of RIGU restraints with different levels was applied to tBuS
 (1, 4, 5, 7 and 8), trifluoroacetic anions F1, F3 and F6, as well as DMF
 molecules, and bipy(A). 
 ISORs with diferent values were applied to make thermal parameters
 of organic and solvent molecules reasonable.
 EADP was applied to close located or chemically equivalent atoms:
 S5A/S5B, C51T/C55T, C71T/C75T, O1F1/O4F1, C2F3/C3F3, C1A/C5A/C6A/C10A,
 C2A/C4A/C7A/C9A, C3A/C8A, N1A/N2A, C1C/C2C/C4C/C5C, C6C/C7C/C8C/C9C,
 O1D1/O2D1, N1D1/N2D1, N1D2/N2D2, N1D3/N2D3.
 There is large cavity in the structure. The PLATON's SQUEEZE procedure was
 used to estimate the pore volume (836 A3) and electron density (215 e) there.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0458P)²+50.2576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          25630
_refine_ls_number_parameters      1625
_refine_ls_number_restraints      1119
_refine_ls_R_factor_all           0.0704
_refine_ls_R_factor_gt            0.0615
_refine_ls_wR_factor_ref          0.1499
_refine_ls_wR_factor_gt           0.1454
_refine_ls_goodness_of_fit_ref    1.034
_refine_ls_restrained_S_all       1.031
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
Cl1 Cl 0.16932(11) 0.49597(11) 0.26209(5) 0.0342(3) Uani 1 1 d . . . . .
Ag1A Ag 0.23903(15) 0.4154(2) 0.18240(6) 0.0481(5) Uani 0.621(8) 1 d . . P A 1
Ag1B Ag 0.2218(3) 0.3889(4) 0.17795(13) 0.0618(9) Uani 0.379(8) 1 d . . P A 2
Ag2 Ag 0.01366(5) 0.50921(4) 0.20187(2) 0.05228(14) Uani 1 1 d . . . . .
Ag3 Ag 0.07238(4) 0.35963(5) 0.30194(2) 0.05186(14) Uani 1 1 d . . . . .
Ag4 Ag 0.29856(4) 0.27811(4) 0.28287(2) 0.04573(13) Uani 1 1 d . . . . .
Ag5 Ag 0.14903(4) 0.69431(4) 0.21300(2) 0.05279(15) Uani 1 1 d . . . . .
Ag6 Ag 0.03893(6) 0.68439(5) 0.30172(2) 0.06110(17) Uani 1 1 d . . . . .
Ag7 Ag 0.24174(5) 0.49052(6) 0.34889(2) 0.06462(18) Uani 1 1 d . . . . .
Ag8 Ag 0.35946(4) 0.52071(5) 0.26205(2) 0.05660(15) Uani 1 1 d . . . . .
Ag10 Ag -0.03633(4) 0.71747(4) 0.15428(2) 0.04838(14) Uani 1 1 d . . . . .
Ag11 Ag -0.13944(5) 0.69412(4) 0.23795(2) 0.05041(14) Uani 1 1 d . . . . .
Ag12 Ag -0.07440(4) 0.55802(4) 0.33431(2) 0.05022(14) Uani 1 1 d . . . . .
Ag13 Ag 0.10548(5) 0.37063(4) 0.39377(2) 0.05247(15) Uani 1 1 d . . . . .
Ag15 Ag 0.50196(4) 0.28336(5) 0.28550(2) 0.05526(15) Uani 1 1 d . . . . .
Ag16 Ag 0.42689(5) 0.43449(5) 0.18649(2) 0.06421(19) Uani 1 1 d . . . . .
S1 S 0.09091(16) 0.55314(15) 0.13554(6) 0.0532(4) Uani 1 1 d . . . . .
C11T C 0.0398(9) 0.5248(8) 0.0896(3) 0.087(3) Uani 1 1 d D U . . .
C12T C 0.120(2) 0.4180(14) 0.0875(9) 0.100(8) Uani 0.5 1 d D U P B 1
H12A H 0.187085 0.415941 0.084736 0.150 Uiso 0.5 1 calc R U P B 1
H12B H 0.102083 0.400450 0.061915 0.150 Uiso 0.5 1 calc R U P B 1
H12C H 0.124003 0.368635 0.114602 0.150 Uiso 0.5 1 calc R U P B 1
C13T C 0.052(3) 0.594(2) 0.0488(6) 0.140(10) Uani 0.5 1 d D U P B 1
H13A H 0.009755 0.665363 0.049566 0.210 Uiso 0.5 1 calc R U P B 1
H13B H 0.030089 0.581978 0.022165 0.210 Uiso 0.5 1 calc R U P B 1
H13C H 0.123945 0.577596 0.048331 0.210 Uiso 0.5 1 calc R U P B 1
C14T C -0.0641(18) 0.532(3) 0.0985(14) 0.139(11) Uani 0.5 1 d D U P B 1
H14A H -0.054662 0.469739 0.119986 0.208 Uiso 0.5 1 calc R U P B 1
H14B H -0.099521 0.538742 0.070875 0.208 Uiso 0.5 1 calc R U P B 1
H14C H -0.105019 0.591640 0.110366 0.208 Uiso 0.5 1 calc R U P B 1
C15T C -0.022(3) 0.470(3) 0.1078(12) 0.140(11) Uani 0.5 1 d D U P B 2
H15A H 0.023047 0.405546 0.129265 0.210 Uiso 0.5 1 calc R U P B 2
H15B H -0.048169 0.454900 0.083537 0.210 Uiso 0.5 1 calc R U P B 2
H15C H -0.078651 0.513502 0.122410 0.210 Uiso 0.5 1 calc R U P B 2
C16T C 0.121(3) 0.454(3) 0.0656(12) 0.149(14) Uani 0.5 1 d D U P B 2
H16A H 0.163947 0.484438 0.053228 0.224 Uiso 0.5 1 calc R U P B 2
H16B H 0.088133 0.443816 0.041745 0.224 Uiso 0.5 1 calc R U P B 2
H16C H 0.163350 0.388019 0.086414 0.224 Uiso 0.5 1 calc R U P B 2
C17T C -0.0368(19) 0.6258(12) 0.0595(7) 0.096(7) Uani 0.5 1 d D U P B 2
H17A H -0.093453 0.662712 0.076132 0.144 Uiso 0.5 1 calc R U P B 2
H17B H -0.063358 0.612864 0.034563 0.144 Uiso 0.5 1 calc R U P B 2
H17C H -0.003062 0.667197 0.048477 0.144 Uiso 0.5 1 calc R U P B 2
S2 S -0.08777(12) 0.51054(12) 0.26496(6) 0.0409(4) Uani 1 1 d . . . . .
C21T C -0.2009(5) 0.4910(5) 0.2581(3) 0.0487(18) Uani 1 1 d . . . . .
C22T C -0.1735(6) 0.3833(6) 0.2842(3) 0.061(2) Uani 1 1 d . . . . .
H22A H -0.111284 0.333767 0.274234 0.091 Uiso 1 1 calc R U . . .
H22B H -0.229897 0.369216 0.279561 0.091 Uiso 1 1 calc R U . . .
H22C H -0.161672 0.377514 0.315751 0.091 Uiso 1 1 calc R U . . .
C23T C -0.2207(7) 0.5030(7) 0.2091(3) 0.064(2) Uani 1 1 d . . . . .
H23A H -0.241693 0.573860 0.193096 0.096 Uiso 1 1 calc R U . . .
H23B H -0.275093 0.486273 0.204308 0.096 Uiso 1 1 calc R U . . .
H23C H -0.157934 0.456739 0.198108 0.096 Uiso 1 1 calc R U . . .
C24T C -0.2899(6) 0.5704(6) 0.2756(4) 0.064(2) Uani 1 1 d . . . . .
H24A H -0.275889 0.557474 0.307592 0.096 Uiso 1 1 calc R U . . .
H24B H -0.352123 0.566724 0.269431 0.096 Uiso 1 1 calc R U . . .
H24C H -0.299356 0.638675 0.261182 0.096 Uiso 1 1 calc R U . . .
S3 S 0.22918(12) 0.24610(11) 0.35156(5) 0.0366(3) Uani 1 1 d . . . . .
C31T C 0.2378(7) 0.1177(5) 0.3646(3) 0.056(2) Uani 1 1 d . . . . .
C32T C 0.2887(8) 0.0652(6) 0.3281(4) 0.076(3) Uani 1 1 d . . . . .
H32A H 0.246332 0.104679 0.299937 0.115 Uiso 1 1 calc R U . . .
H32B H 0.296282 -0.003971 0.335047 0.115 Uiso 1 1 calc R U . . .
H32C H 0.356353 0.061110 0.325652 0.115 Uiso 1 1 calc R U . . .
C33T C 0.3065(9) 0.0567(6) 0.4072(3) 0.083(3) Uani 1 1 d . . . . .
H33A H 0.374575 0.050677 0.403205 0.124 Uiso 1 1 calc R U . . .
H33B H 0.312247 -0.011780 0.415196 0.124 Uiso 1 1 calc R U . . .
H33C H 0.277274 0.091555 0.430823 0.124 Uiso 1 1 calc R U . . .
C34T C 0.1314(9) 0.1292(8) 0.3701(5) 0.099(4) Uani 1 1 d . . . . .
H34A H 0.100248 0.168222 0.392241 0.148 Uiso 1 1 calc R U . . .
H34B H 0.136134 0.061285 0.379733 0.148 Uiso 1 1 calc R U . . .
H34C H 0.089074 0.165395 0.341764 0.148 Uiso 1 1 calc R U . . .
S4 S 0.39818(14) 0.28493(15) 0.22125(6) 0.0507(4) Uani 1 1 d . . . . .
C41T C 0.4622(6) 0.1654(6) 0.2004(3) 0.062(2) Uani 1 1 d D . . . .
C42T C 0.3843(12) 0.1297(16) 0.1979(7) 0.081(5) Uani 0.621(8) 1 d D . P A 1
H42A H 0.354558 0.125798 0.226221 0.122 Uiso 0.621(8) 1 calc R U P A 1
H42B H 0.417519 0.061866 0.191665 0.122 Uiso 0.621(8) 1 calc R U P A 1
H42C H 0.330093 0.178102 0.174343 0.122 Uiso 0.621(8) 1 calc R U P A 1
C43T C 0.5523(10) 0.0907(9) 0.2351(5) 0.070(4) Uani 0.621(8) 1 d D . P A 1
H43A H 0.597102 0.120465 0.237615 0.105 Uiso 0.621(8) 1 calc R U P A 1
H43B H 0.591080 0.026288 0.226077 0.105 Uiso 0.621(8) 1 calc R U P A 1
H43C H 0.526586 0.077326 0.263674 0.105 Uiso 0.621(8) 1 calc R U P A 1
C44T C 0.5042(14) 0.1943(14) 0.1582(4) 0.078(4) Uani 0.621(8) 1 d D . P A 1
H44A H 0.447568 0.246801 0.136418 0.118 Uiso 0.621(8) 1 calc R U P A 1
H44B H 0.542824 0.133729 0.146557 0.118 Uiso 0.621(8) 1 calc R U P A 1
H44C H 0.549573 0.221196 0.164275 0.118 Uiso 0.621(8) 1 calc R U P A 1
C45T C 0.399(2) 0.183(2) 0.1582(8) 0.097(9) Uani 0.379(8) 1 d D . P A 2
H45A H 0.326961 0.208451 0.163767 0.146 Uiso 0.379(8) 1 calc R U P A 2
H45B H 0.424286 0.118815 0.149213 0.146 Uiso 0.379(8) 1 calc R U P A 2
H45C H 0.405396 0.234081 0.134571 0.146 Uiso 0.379(8) 1 calc R U P A 2
C46T C 0.441(3) 0.083(2) 0.2285(13) 0.112(11) Uani 0.379(8) 1 d D . P A 2
H46A H 0.480504 0.056382 0.257501 0.167 Uiso 0.379(8) 1 calc R U P A 2
H46B H 0.462117 0.026453 0.213796 0.167 Uiso 0.379(8) 1 calc R U P A 2
H46C H 0.368148 0.111314 0.232277 0.167 Uiso 0.379(8) 1 calc R U P A 2
C47T C 0.5672(17) 0.147(3) 0.1884(14) 0.111(12) Uani 0.379(8) 1 d D . P A 2
H47A H 0.561786 0.206843 0.166777 0.167 Uiso 0.379(8) 1 calc R U P A 2
H47B H 0.598502 0.086982 0.175636 0.167 Uiso 0.379(8) 1 calc R U P A 2
H47C H 0.609688 0.133676 0.214986 0.167 Uiso 0.379(8) 1 calc R U P A 2
S5A S 0.3103(6) 0.6205(7) 0.1818(3) 0.0485(14) Uani 0.672(16) 1 d D . P A 2
C51T C 0.3733(10) 0.7022(10) 0.1733(5) 0.072(3) Uani 0.672(16) 1 d D U P A 2
C52T C 0.4571(13) 0.6624(14) 0.2102(6) 0.089(5) Uani 0.672(16) 1 d D U P A 2
H52A H 0.426626 0.669702 0.238271 0.133 Uiso 0.672(16) 1 calc R U P A 2
H52B H 0.494400 0.701706 0.204218 0.133 Uiso 0.672(16) 1 calc R U P A 2
H52C H 0.504424 0.590031 0.212177 0.133 Uiso 0.672(16) 1 calc R U P A 2
C53T C 0.2936(12) 0.8105(9) 0.1733(8) 0.105(6) Uani 0.672(16) 1 d D U P A 2
H53A H 0.238181 0.834946 0.150086 0.158 Uiso 0.672(16) 1 calc R U P A 2
H53B H 0.325247 0.855182 0.167709 0.158 Uiso 0.672(16) 1 calc R U P A 2
H53C H 0.265887 0.811435 0.202082 0.158 Uiso 0.672(16) 1 calc R U P A 2
C54T C 0.419(2) 0.691(2) 0.1295(7) 0.149(9) Uani 0.672(16) 1 d D U P A 2
H54A H 0.479462 0.624164 0.133615 0.224 Uiso 0.672(16) 1 calc R U P A 2
H54B H 0.437654 0.745200 0.118749 0.224 Uiso 0.672(16) 1 calc R U P A 2
H54C H 0.367817 0.697496 0.107952 0.224 Uiso 0.672(16) 1 calc R U P A 2
S5B S 0.3176(15) 0.6190(16) 0.1945(5) 0.0485(14) Uani 0.328(16) 1 d D . P A 1
C55T C 0.374(2) 0.706(2) 0.1844(10) 0.072(3) Uani 0.328(16) 1 d D . P A 1
C56T C 0.360(5) 0.758(4) 0.2223(15) 0.137(14) Uani 0.328(16) 1 d D U P A 1
H56A H 0.287162 0.794693 0.226133 0.206 Uiso 0.328(16) 1 calc R U P A 1
H56B H 0.387726 0.805831 0.215778 0.206 Uiso 0.328(16) 1 calc R U P A 1
H56C H 0.396623 0.705515 0.249595 0.206 Uiso 0.328(16) 1 calc R U P A 1
C57T C 0.328(3) 0.783(3) 0.1402(13) 0.104(11) Uani 0.328(16) 1 d D U P A 1
H57A H 0.351130 0.747666 0.116312 0.157 Uiso 0.328(16) 1 calc R U P A 1
H57B H 0.350343 0.835317 0.136631 0.157 Uiso 0.328(16) 1 calc R U P A 1
H57C H 0.253385 0.815831 0.139034 0.157 Uiso 0.328(16) 1 calc R U P A 1
C58T C 0.489(2) 0.646(4) 0.182(2) 0.117(13) Uani 0.328(16) 1 d D U P A 1
H58A H 0.519420 0.590660 0.209303 0.175 Uiso 0.328(16) 1 calc R U P A 1
H58B H 0.519420 0.691165 0.179835 0.175 Uiso 0.328(16) 1 calc R U P A 1
H58C H 0.501959 0.616350 0.156582 0.175 Uiso 0.328(16) 1 calc R U P A 1
S6 S -0.02877(13) 0.77453(12) 0.22450(6) 0.0438(4) Uani 1 1 d . . . . .
C61T C -0.0945(6) 0.9157(5) 0.2150(3) 0.0484(17) Uani 1 1 d . . . . .
C62T C -0.1410(8) 0.9422(6) 0.2572(3) 0.065(2) Uani 1 1 d . . . . .
H62A H -0.187571 0.913512 0.264965 0.097 Uiso 1 1 calc R U . . .
H62B H -0.179028 1.016790 0.252611 0.097 Uiso 1 1 calc R U . . .
H62C H -0.086329 0.913527 0.281229 0.097 Uiso 1 1 calc R U . . .
C63T C -0.1813(7) 0.9585(5) 0.1781(3) 0.061(2) Uani 1 1 d . . . . .
H63A H -0.152682 0.936297 0.151465 0.092 Uiso 1 1 calc R U . . .
H63B H -0.216692 1.033482 0.171494 0.092 Uiso 1 1 calc R U . . .
H63C H -0.229824 0.933245 0.187690 0.092 Uiso 1 1 calc R U . . .
C64T C -0.0179(6) 0.9533(5) 0.2030(3) 0.058(2) Uani 1 1 d . . . . .
H64A H 0.038511 0.919780 0.226494 0.088 Uiso 1 1 calc R U . . .
H64B H -0.051300 1.027535 0.199463 0.088 Uiso 1 1 calc R U . . .
H64C H 0.008834 0.937050 0.175190 0.088 Uiso 1 1 calc R U . . .
S7 S 0.07283(14) 0.55440(13) 0.37160(5) 0.0418(4) Uani 1 1 d D . . . .
C71T C 0.0511(9) 0.6268(8) 0.4152(3) 0.050(3) Uani 0.577(13) 1 d D . P C 2
C72T C 0.1473(12) 0.6331(14) 0.4243(5) 0.069(4) Uani 0.577(13) 1 d D . P C 2
H72A H 0.204609 0.563921 0.434941 0.103 Uiso 0.577(13) 1 calc R U P C 2
H72B H 0.136740 0.671783 0.446781 0.103 Uiso 0.577(13) 1 calc R U P C 2
H72C H 0.162870 0.667769 0.396993 0.103 Uiso 0.577(13) 1 calc R U P C 2
C73T C 0.0278(15) 0.5653(12) 0.4549(4) 0.062(4) Uani 0.577(13) 1 d D . P C 2
H73A H -0.034354 0.562619 0.447319 0.094 Uiso 0.577(13) 1 calc R U P C 2
H73B H 0.017279 0.597767 0.479601 0.094 Uiso 0.577(13) 1 calc R U P C 2
H73C H 0.085264 0.495615 0.463366 0.094 Uiso 0.577(13) 1 calc R U P C 2
C74T C -0.0386(12) 0.7320(9) 0.3966(5) 0.064(4) Uani 0.577(13) 1 d D . P C 2
H74A H -0.023043 0.764015 0.368621 0.095 Uiso 0.577(13) 1 calc R U P C 2
H74B H -0.050917 0.774480 0.417694 0.095 Uiso 0.577(13) 1 calc R U P C 2
H74C H -0.099788 0.725592 0.391603 0.095 Uiso 0.577(13) 1 calc R U P C 2
C75T C 0.0380(14) 0.6022(12) 0.4231(4) 0.050(3) Uani 0.423(13) 1 d D . P C 1
C76T C -0.0722(17) 0.629(3) 0.4307(9) 0.100(9) Uani 0.423(13) 1 d D . P C 1
H76A H -0.118143 0.688032 0.407178 0.149 Uiso 0.423(13) 1 calc R U P C 1
H76B H -0.086991 0.646489 0.459358 0.149 Uiso 0.423(13) 1 calc R U P C 1
H76C H -0.082757 0.570578 0.430467 0.149 Uiso 0.423(13) 1 calc R U P C 1
C77T C 0.0499(19) 0.6974(14) 0.4164(7) 0.059(5) Uani 0.423(13) 1 d D . P C 1
H77A H 0.120663 0.680461 0.410804 0.089 Uiso 0.423(13) 1 calc R U P C 1
H77B H 0.033533 0.723755 0.443034 0.089 Uiso 0.423(13) 1 calc R U P C 1
H77C H 0.003339 0.749501 0.391126 0.089 Uiso 0.423(13) 1 calc R U P C 1
C78T C 0.112(3) 0.5227(18) 0.4622(7) 0.112(11) Uani 0.423(13) 1 d D . P C 1
H78A H 0.130336 0.454055 0.458838 0.168 Uiso 0.423(13) 1 calc R U P C 1
H78B H 0.078766 0.532458 0.489562 0.168 Uiso 0.423(13) 1 calc R U P C 1
H78C H 0.173355 0.530262 0.463375 0.168 Uiso 0.423(13) 1 calc R U P C 1
S8 S 0.41448(14) 0.40460(15) 0.33396(7) 0.0533(4) Uani 1 1 d . . . . .
C81T C 0.5032(6) 0.4277(7) 0.3641(3) 0.066(2) Uani 1 1 d D . . . .
C82T C 0.599(2) 0.325(2) 0.3797(18) 0.132(16) Uani 0.34(2) 1 d D . P D 1
H82A H 0.589550 0.286841 0.407645 0.198 Uiso 0.34(2) 1 calc R U P D 1
H82B H 0.657811 0.335919 0.384133 0.198 Uiso 0.34(2) 1 calc R U P D 1
H82C H 0.612410 0.285251 0.357381 0.198 Uiso 0.34(2) 1 calc R U P D 1
C83T C 0.464(4) 0.450(5) 0.4082(11) 0.129(16) Uani 0.34(2) 1 d D . P D 1
H83A H 0.400869 0.515310 0.402773 0.193 Uiso 0.34(2) 1 calc R U P D 1
H83B H 0.515758 0.452208 0.425801 0.193 Uiso 0.34(2) 1 calc R U P D 1
H83C H 0.449588 0.395028 0.424269 0.193 Uiso 0.34(2) 1 calc R U P D 1
C84T C 0.524(3) 0.513(3) 0.3392(14) 0.114(15) Uani 0.34(2) 1 d D . P D 1
H84A H 0.563934 0.491200 0.314649 0.171 Uiso 0.34(2) 1 calc R U P D 1
H84B H 0.561487 0.527459 0.359130 0.171 Uiso 0.34(2) 1 calc R U P D 1
H84C H 0.458303 0.574066 0.327534 0.171 Uiso 0.34(2) 1 calc R U P D 1
C85T C 0.5943(10) 0.4068(16) 0.3370(5) 0.085(5) Uani 0.66(2) 1 d D . P D 2
H85A H 0.627352 0.335330 0.335102 0.127 Uiso 0.66(2) 1 calc R U P D 2
H85B H 0.643488 0.419683 0.351285 0.127 Uiso 0.66(2) 1 calc R U P D 2
H85C H 0.570859 0.452016 0.307251 0.127 Uiso 0.66(2) 1 calc R U P D 2
C86T C 0.5334(15) 0.3539(16) 0.4085(5) 0.088(7) Uani 0.66(2) 1 d D . P D 2
H86A H 0.474058 0.372110 0.425725 0.133 Uiso 0.66(2) 1 calc R U P D 2
H86B H 0.588134 0.356632 0.424014 0.133 Uiso 0.66(2) 1 calc R U P D 2
H86C H 0.557747 0.284490 0.404706 0.133 Uiso 0.66(2) 1 calc R U P D 2
C87T C 0.4513(16) 0.5407(10) 0.3633(8) 0.104(7) Uani 0.66(2) 1 d D . P D 2
H87A H 0.434731 0.581039 0.332539 0.157 Uiso 0.66(2) 1 calc R U P D 2
H87B H 0.497395 0.555356 0.378686 0.157 Uiso 0.66(2) 1 calc R U P D 2
H87C H 0.388231 0.558731 0.377974 0.157 Uiso 0.66(2) 1 calc R U P D 2
N1A N 0.4520(12) 0.4432(8) 0.1104(6) 0.066(3) Uani 0.5 1 d D U P A .
C1A C 0.5456(14) 0.4140(13) 0.0982(6) 0.086(4) Uani 0.5 1 d D U P A -1
H1A H 0.601374 0.385328 0.120283 0.103 Uiso 0.5 1 calc R U P A -1
C2A C 0.5641(16) 0.4241(13) 0.0547(5) 0.088(4) Uani 0.5 1 d D U P A -1
H2A H 0.632801 0.400276 0.047528 0.105 Uiso 0.5 1 calc R U P A -1
C3A C 0.4861(14) 0.4679(12) 0.0206(6) 0.067(4) Uani 0.5 1 d D U P A -1
C4A C 0.3905(17) 0.4941(17) 0.0357(6) 0.088(4) Uani 0.5 1 d D U P A -1
H4A H 0.332843 0.524795 0.014465 0.105 Uiso 0.5 1 calc R U P A -1
C5A C 0.3747(16) 0.4780(16) 0.0798(5) 0.086(4) Uani 0.5 1 d D U P A -1
H5A H 0.308526 0.491829 0.088279 0.103 Uiso 0.5 1 calc R U P A -1
N2A N 0.5345(12) 0.5349(8) -0.1169(6) 0.066(3) Uani 0.5 1 d D U P . .
C6A C 0.4445(15) 0.5473(13) -0.1035(6) 0.086(4) Uani 0.5 1 d D U P A -1
H6A H 0.389038 0.571460 -0.125217 0.103 Uiso 0.5 1 calc R U P A -1
C7A C 0.4279(15) 0.5266(13) -0.0597(5) 0.088(4) Uani 0.5 1 d D U P A -1
H7A H 0.362138 0.536023 -0.052250 0.105 Uiso 0.5 1 calc R U P A -1
C8A C 0.5045(14) 0.4925(12) -0.0259(6) 0.067(4) Uani 0.5 1 d D U P A -1
C9A C 0.5992(17) 0.4771(17) -0.0398(6) 0.088(4) Uani 0.5 1 d D U P A -1
H9A H 0.656561 0.451087 -0.018921 0.105 Uiso 0.5 1 calc R U P A -1
C10A C 0.6083(16) 0.5002(15) -0.0844(5) 0.086(4) Uani 0.5 1 d D U P A -1
H10A H 0.673535 0.490624 -0.092858 0.103 Uiso 0.5 1 calc R U P A -1
N1B N 0.1719(5) 0.2655(5) 0.4642(2) 0.0528(15) Uani 1 1 d . . . . .
C1B C 0.1254(6) 0.2142(6) 0.4860(2) 0.0530(18) Uani 1 1 d . . . . .
H1B H 0.057940 0.232831 0.475382 0.064 Uiso 1 1 calc R U . . .
C2B C 0.1724(6) 0.1349(6) 0.5234(2) 0.0500(17) Uani 1 1 d . . . . .
H2B H 0.137320 0.100103 0.538022 0.060 Uiso 1 1 calc R U . . .
C3B C 0.2712(6) 0.1064(6) 0.5394(2) 0.0516(18) Uani 1 1 d . . . . .
C4B C 0.3194(6) 0.1584(6) 0.5167(3) 0.0564(19) Uani 1 1 d . . . . .
H4B H 0.387084 0.141013 0.526526 0.068 Uiso 1 1 calc R U . . .
C5B C 0.2672(7) 0.2370(6) 0.4792(3) 0.059(2) Uani 1 1 d . . . . .
H5B H 0.301189 0.271971 0.463538 0.071 Uiso 1 1 calc R U . . .
C6B C 0.4700(6) -0.1231(7) 0.6211(3) 0.066(2) Uani 1 1 d . . . . .
H6B H 0.540056 -0.171760 0.622173 0.080 Uiso 1 1 calc R U . . .
C7B C 0.4247(6) -0.0469(6) 0.5827(3) 0.061(2) Uani 1 1 d . . . . .
H7B H 0.463688 -0.043307 0.558424 0.073 Uiso 1 1 calc R U . . .
C8B C 0.3233(6) 0.0233(6) 0.5799(2) 0.0496(17) Uani 1 1 d . . . . .
C9B C 0.2700(6) 0.0144(6) 0.6165(3) 0.059(2) Uani 1 1 d . . . . .
H9B H 0.199310 0.060736 0.615926 0.071 Uiso 1 1 calc R U . . .
C10B C 0.3219(6) -0.0632(6) 0.6538(3) 0.058(2) Uani 1 1 d . . . . .
H10B H 0.285201 -0.068035 0.678760 0.069 Uiso 1 1 calc R U . . .
N2B N 0.4211(5) -0.1320(5) 0.6566(2) 0.0575(17) Uani 1 1 d . . . . .
N1C N -0.0254(4) 0.8317(5) 0.0918(2) 0.0597(18) Uani 1 1 d D . . . .
C1C C 0.0676(10) 0.8154(15) 0.0810(7) 0.065(5) Uani 0.5 1 d D . P E 1
H1C H 0.126324 0.758877 0.098296 0.078 Uiso 0.5 1 calc R U P E 1
C2C C 0.0801(12) 0.8795(12) 0.0449(6) 0.065(5) Uani 0.5 1 d D . P E 1
H2C H 0.147023 0.866220 0.037692 0.078 Uiso 0.5 1 calc R U P E 1
C3C C -0.0051(5) 0.9636(6) 0.0192(2) 0.069(3) Uani 1 1 d D . . . .
C4C C -0.1006(10) 0.9777(18) 0.0311(7) 0.065(5) Uani 0.5 1 d D . P E 1
H4C H -0.160791 1.033318 0.014339 0.078 Uiso 0.5 1 calc R U P E 1
C5C C -0.1082(13) 0.9107(13) 0.0674(6) 0.065(5) Uani 0.5 1 d D . P E 1
H5C H -0.174151 0.921233 0.075106 0.078 Uiso 0.5 1 calc R U P E 1
C6C C 0.0588(10) 0.8426(15) 0.0879(7) 0.060(5) Uani 0.5 1 d D . P E 2
H6C H 0.112472 0.803126 0.111113 0.071 Uiso 0.5 1 calc R U P E 2
C7C C 0.0744(12) 0.9069(13) 0.0528(6) 0.060(5) Uani 0.5 1 d D . P E 2
H7C H 0.135826 0.911799 0.051850 0.071 Uiso 0.5 1 calc R U P E 2
C8C C -0.0932(11) 0.9537(16) 0.0225(7) 0.060(5) Uani 0.5 1 d D . P E 2
H8C H -0.148135 0.992291 -0.000217 0.071 Uiso 0.5 1 calc R U P E 2
C9C C -0.1005(12) 0.8872(14) 0.0590(5) 0.060(5) Uani 0.5 1 d D . P E 2
H9C H -0.161103 0.880869 0.060792 0.071 Uiso 0.5 1 calc R U P E 2
O1F1 O 0.1355(13) 0.3002(13) 0.2149(6) 0.101(4) Uani 0.621(8) 1 d D . P A 1
O2F1 O 0.0599(10) 0.2363(9) 0.2618(4) 0.081(3) Uani 0.621(8) 1 d D . P A 1
C1F1 C 0.0932(11) 0.2481(11) 0.2253(4) 0.068(3) Uani 0.621(8) 1 d D . P A 1
C2F1 C 0.1032(11) 0.1721(11) 0.1984(4) 0.085(4) Uani 0.621(8) 1 d D . P A 1
F1F1 F 0.0177(13) 0.2300(15) 0.1693(7) 0.086(5) Uani 0.311(4) 1 d D U P A 1
F2F1 F 0.1801(15) 0.137(2) 0.1748(8) 0.103(6) Uani 0.311(4) 1 d D . P A 1
F3F1 F 0.0856(16) 0.0967(12) 0.2198(6) 0.080(4) Uani 0.311(4) 1 d D . P A 1
F4F1 F 0.1878(16) 0.0880(18) 0.2213(8) 0.102(6) Uani 0.311(4) 1 d D . P A 1
F5F1 F 0.0369(18) 0.140(2) 0.1958(10) 0.109(7) Uani 0.311(4) 1 d D . P A 1
F6F1 F 0.1405(18) 0.182(2) 0.1592(6) 0.106(7) Uani 0.311(4) 1 d D . P A 1
O3F1 O 0.1683(19) 0.2571(18) 0.1731(9) 0.109(7) Uani 0.379(8) 1 d D . P A 2
O4F1 O 0.108(2) 0.291(2) 0.2332(8) 0.101(4) Uani 0.379(8) 1 d D . P A 2
C3F1 C 0.108(3) 0.258(2) 0.2010(9) 0.094(8) Uani 0.379(8) 1 d D . P A 2
C4F1 C 0.0918(12) 0.1635(13) 0.2087(5) 0.066(5) Uani 0.379(8) 1 d D . P A 2
F7F1 F 0.0599(10) 0.1375(13) 0.2470(5) 0.086(5) Uani 0.379(8) 1 d D . P A 2
F8F1 F 0.0215(13) 0.1855(14) 0.1770(5) 0.078(5) Uani 0.379(8) 1 d D U P A 2
F9F1 F 0.1774(14) 0.0829(18) 0.2040(7) 0.120(9) Uani 0.379(8) 1 d D . P A 2
O1F2 O -0.2146(4) 0.7826(4) 0.13098(19) 0.0608(14) Uani 1 1 d D . . . .
O2F2 O -0.2922(4) 0.7882(4) 0.1936(2) 0.0629(15) Uani 1 1 d D . . . .
C1F2 C -0.2882(5) 0.8061(5) 0.1534(2) 0.0529(19) Uani 1 1 d D . . . .
C2F2 C -0.3923(5) 0.8697(6) 0.1264(3) 0.073(3) Uani 1 1 d D . . . .
F1F2 F -0.4078(11) 0.8180(12) 0.1017(6) 0.121(6) Uani 0.584(17) 1 d D U P F 1
F2F2 F -0.4713(7) 0.8901(11) 0.1516(4) 0.097(5) Uani 0.584(17) 1 d D U P F 1
F3F2 F -0.4049(10) 0.9579(9) 0.1043(6) 0.121(6) Uani 0.584(17) 1 d D U P F 1
F4F2 F -0.4436(14) 0.9576(11) 0.1373(6) 0.101(7) Uani 0.416(17) 1 d D U P F 2
F5F2 F -0.3870(10) 0.9005(14) 0.0825(3) 0.081(5) Uani 0.416(17) 1 d D U P F 2
F6F2 F -0.4468(17) 0.8235(17) 0.1278(8) 0.129(9) Uani 0.416(17) 1 d D U P F 2
O1F3 O -0.1810(5) 0.5324(6) 0.3837(2) 0.090(2) Uani 1 1 d D . . . .
O2F3 O -0.0569(6) 0.3722(6) 0.4119(2) 0.088(2) Uani 1 1 d D . . . .
C1F3 C -0.1430(6) 0.4463(7) 0.4084(3) 0.076(2) Uani 1 1 d D . . . .
C2F3 C -0.2237(10) 0.4515(14) 0.4410(4) 0.102(4) Uani 0.5 1 d D . P G 1
C3F3 C -0.2057(12) 0.4044(14) 0.4378(4) 0.102(4) Uani 0.5 1 d D . P G 2
F1F3 F -0.3170(12) 0.4875(18) 0.4218(5) 0.130(8) Uani 0.5 1 d D . P G 1
F2F3 F -0.1984(18) 0.3578(14) 0.4648(8) 0.169(9) Uani 0.5 1 d D . P G 1
F3F3 F -0.2363(12) 0.5075(15) 0.4697(4) 0.133(6) Uani 0.5 1 d D . P G 1
F4F3 F -0.1566(16) 0.3409(19) 0.4763(5) 0.142(8) Uani 0.5 1 d D . P G 2
F5F3 F -0.2897(18) 0.4800(15) 0.4470(9) 0.196(11) Uani 0.5 1 d D . P G 2
F6F3 F -0.2383(13) 0.3500(15) 0.4217(5) 0.131(6) Uani 0.5 1 d D . P G 2
O1F4 O 0.6641(4) 0.2418(4) 0.25950(18) 0.0588(14) Uani 1 1 d D . . . .
O2F4 O 0.6016(4) 0.3890(4) 0.2073(2) 0.0673(16) Uani 1 1 d D . . . .
C1F4 C 0.6654(5) 0.3012(5) 0.2258(2) 0.0519(18) Uani 1 1 d D . . . .
C2F4 C 0.7627(6) 0.2583(6) 0.2017(3) 0.059(2) Uani 1 1 d D . . . .
F1F4 F 0.7575(5) 0.1984(4) 0.1777(2) 0.0820(16) Uani 1 1 d . . . . .
F2F4 F 0.7757(5) 0.3288(4) 0.1735(2) 0.094(2) Uani 1 1 d . . . . .
F3F4 F 0.8458(4) 0.1993(5) 0.2286(3) 0.098(2) Uani 1 1 d . . . . .
O1F6 O 0.0971(6) 0.8018(5) 0.3187(2) 0.0808(18) Uani 1 1 d D . . . .
O2F6 O 0.2301(19) 0.6862(11) 0.3031(8) 0.110(7) Uani 0.5 1 d D U P A 1
O3F6 O 0.2313(15) 0.7166(14) 0.2842(6) 0.096(6) Uani 0.5 1 d D U P A 2
C1F6 C 0.1857(7) 0.7703(7) 0.3100(4) 0.085(3) Uani 1 1 d D . . . .
C2F6 C 0.2356(7) 0.8326(6) 0.3190(3) 0.085(2) Uani 1 1 d D . . . .
F3F6 F 0.2233(16) 0.8509(15) 0.3592(4) 0.117(6) Uani 0.5 1 d D . P H 1
F1F6 F 0.1934(16) 0.9204(11) 0.2903(5) 0.119(7) Uani 0.5 1 d D . P H 1
F2F6 F 0.3357(9) 0.7883(16) 0.3174(9) 0.157(9) Uani 0.5 1 d D . P H 1
F4F6 F 0.2838(18) 0.7967(15) 0.3584(5) 0.132(7) Uani 0.5 1 d D . P H 2
F5F6 F 0.1668(14) 0.9296(9) 0.3153(7) 0.118(6) Uani 0.5 1 d D . P H 2
F6F6 F 0.3024(15) 0.8380(19) 0.2910(6) 0.133(7) Uani 0.5 1 d D . P H 2
O1D1 O -0.2328(14) 0.769(2) 0.3010(7) 0.076(4) Uani 0.5 1 d D U P I 1
C1D1 C -0.3230(13) 0.7917(12) 0.2973(7) 0.071(4) Uani 0.5 1 d D . P I 1
H1D1 H -0.352181 0.810190 0.267772 0.086 Uiso 0.5 1 calc R U P I 1
N1D1 N -0.3827(12) 0.7945(10) 0.3260(6) 0.077(3) Uani 0.5 1 d D . P I 1
C2D1 C -0.3513(17) 0.778(2) 0.3719(7) 0.104(7) Uani 0.5 1 d D . P I 1
H2DA H -0.276853 0.749445 0.375992 0.156 Uiso 0.5 1 calc R U P I 1
H2DB H -0.370907 0.729376 0.390311 0.156 Uiso 0.5 1 calc R U P I 1
H2DC H -0.384823 0.842797 0.380651 0.156 Uiso 0.5 1 calc R U P I 1
C3D1 C -0.4859(14) 0.814(2) 0.3165(13) 0.122(10) Uani 0.5 1 d D . P I 1
H3DA H -0.534629 0.882142 0.319779 0.182 Uiso 0.5 1 calc R U P I 1
H3DB H -0.498164 0.762413 0.337054 0.182 Uiso 0.5 1 calc R U P I 1
H3DC H -0.494838 0.809612 0.286107 0.182 Uiso 0.5 1 calc R U P I 1
O2D1 O -0.2267(15) 0.752(2) 0.3145(7) 0.076(4) Uani 0.5 1 d D . P I 2
C4D1 C -0.2919(12) 0.7622(16) 0.3406(8) 0.085(5) Uani 0.5 1 d D . P I 2
H4D1 H -0.266392 0.740318 0.370871 0.103 Uiso 0.5 1 calc R U P I 2
N2D1 N -0.3856(12) 0.7958(11) 0.3341(6) 0.077(3) Uani 0.5 1 d D . P I 2
C5D1 C -0.4375(17) 0.8384(16) 0.2900(6) 0.096(6) Uani 0.5 1 d D . P I 2
H5DA H -0.479123 0.912772 0.285105 0.144 Uiso 0.5 1 calc R U P I 2
H5DB H -0.481784 0.808546 0.286568 0.144 Uiso 0.5 1 calc R U P I 2
H5DC H -0.386797 0.822830 0.268362 0.144 Uiso 0.5 1 calc R U P I 2
C6D1 C -0.4492(18) 0.794(2) 0.3696(8) 0.115(10) Uani 0.5 1 d D . P I 2
H6DA H -0.435521 0.723980 0.382397 0.173 Uiso 0.5 1 calc R U P I 2
H6DB H -0.521459 0.836900 0.358167 0.173 Uiso 0.5 1 calc R U P I 2
H6DC H -0.433950 0.821501 0.392493 0.173 Uiso 0.5 1 calc R U P I 2
O1D2 O 0.0014(8) 0.0615(7) 0.5662(3) 0.108(3) Uani 1 1 d D . . . .
C1D2 C 0.0104(8) 0.0328(6) 0.6069(3) 0.081(3) Uani 1 1 d D . . . .
H1DA H -0.023349 0.079883 0.624609 0.097 Uiso 0.5 1 calc R U P J 2
H1D2 H -0.026537 0.084922 0.621952 0.097 Uiso 0.5 1 calc R U P K 1
N1D2 N 0.0647(15) -0.0611(9) 0.6326(7) 0.088(3) Uani 0.5 1 d D . P L 1
C2D2 C 0.128(3) -0.1452(17) 0.6133(14) 0.111(10) Uani 0.5 1 d D . P L 1
H2DD H 0.139558 -0.118444 0.583308 0.166 Uiso 0.5 1 calc R U P L 1
H2DE H 0.092605 -0.185372 0.612023 0.166 Uiso 0.5 1 calc R U P L 1
H2DF H 0.193232 -0.188797 0.631354 0.166 Uiso 0.5 1 calc R U P L 1
C3D2 C 0.063(3) -0.082(2) 0.6798(6) 0.085(6) Uani 0.5 1 d D . P L 1
H3DD H 0.131694 -0.108240 0.693901 0.128 Uiso 0.5 1 calc R U P L 1
H3DE H 0.039430 -0.132863 0.689425 0.128 Uiso 0.5 1 calc R U P L 1
H3DF H 0.015806 -0.018599 0.688187 0.128 Uiso 0.5 1 calc R U P L 1
N2D2 N 0.0690(17) -0.0664(9) 0.6250(7) 0.088(3) Uani 0.5 1 d D . P L 2
C4D2 C 0.107(4) -0.136(2) 0.5962(15) 0.131(14) Uani 0.5 1 d D . P L 2
H4DA H 0.078815 -0.097555 0.565731 0.197 Uiso 0.5 1 calc R U P L 2
H4DB H 0.086542 -0.188847 0.605359 0.197 Uiso 0.5 1 calc R U P L 2
H4DC H 0.182037 -0.167486 0.598094 0.197 Uiso 0.5 1 calc R U P L 2
C5D2 C 0.094(4) -0.105(3) 0.6721(8) 0.15(2) Uani 0.5 1 d D . P L 2
H5DD H 0.056983 -0.048618 0.686583 0.225 Uiso 0.5 1 calc R U P L 2
H5DE H 0.168119 -0.132669 0.678917 0.225 Uiso 0.5 1 calc R U P L 2
H5DF H 0.075190 -0.158449 0.682738 0.225 Uiso 0.5 1 calc R U P L 2
O1D3 O 0.5208(8) 0.1750(11) 0.5021(4) 0.152(4) Uani 1 1 d D . . . .
C1D3 C 0.6083(10) 0.1589(11) 0.5040(5) 0.120(4) Uani 1 1 d D . . . .
H1D3 H 0.661359 0.106698 0.492764 0.144 Uiso 0.5 1 calc R U P M 1
H1DB H 0.650520 0.102706 0.491868 0.144 Uiso 0.5 1 calc R U P N 2
N1D3 N 0.6242(14) 0.2200(17) 0.5232(9) 0.088(4) Uani 0.5 1 d D U P O 1
C2D3 C 0.542(3) 0.296(3) 0.5410(17) 0.20(2) Uani 0.5 1 d D . P O 1
H2DG H 0.567512 0.333894 0.553806 0.297 Uiso 0.5 1 calc R U P O 1
H2DH H 0.487427 0.343467 0.517331 0.297 Uiso 0.5 1 calc R U P O 1
H2DI H 0.514533 0.262193 0.563973 0.297 Uiso 0.5 1 calc R U P O 1
C3D3 C 0.724(2) 0.211(4) 0.5275(14) 0.174(19) Uani 0.5 1 d D . P O 1
H3DG H 0.721671 0.262379 0.542368 0.262 Uiso 0.5 1 calc R U P O 1
H3DH H 0.772465 0.142568 0.544848 0.262 Uiso 0.5 1 calc R U P O 1
H3DI H 0.747587 0.222808 0.498040 0.262 Uiso 0.5 1 calc R U P O 1
N2D3 N 0.6628(13) 0.1967(16) 0.5182(9) 0.088(4) Uani 0.5 1 d D . P O 2
C4D3 C 0.615(4) 0.290(2) 0.5327(12) 0.172(17) Uani 0.5 1 d D . P O 2
H4DD H 0.667272 0.305625 0.541883 0.258 Uiso 0.5 1 calc R U P O 2
H4DE H 0.568294 0.346467 0.508427 0.258 Uiso 0.5 1 calc R U P O 2
H4DF H 0.575763 0.282550 0.557758 0.258 Uiso 0.5 1 calc R U P O 2
C5D3 C 0.7718(14) 0.148(3) 0.5161(18) 0.19(2) Uani 0.5 1 d D . P O 2
H5DG H 0.800345 0.184979 0.527785 0.281 Uiso 0.5 1 calc R U P O 2
H5DH H 0.802504 0.077035 0.533867 0.281 Uiso 0.5 1 calc R U P O 2
H5DI H 0.786811 0.148268 0.485370 0.281 Uiso 0.5 1 calc R U P O 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Cl1 Ag4 2.8719(15) . ?
Cl1 Ag7 2.9081(16) . ?
Cl1 Ag2 2.9200(16) . ?
Cl1 Ag5 2.9442(15) . ?
Cl1 Ag8 3.0234(15) . ?
Cl1 Ag3 3.0856(15) . ?
Cl1 Ag6 3.1326(16) . ?
Cl1 Ag1B 3.290(6) . ?
Ag1A S4 2.377(3) . ?
Ag1A S1 2.412(3) . ?
Ag1A Ag16 2.950(3) . ?
Ag1A Ag2 3.072(2) . ?
Ag1A Ag4 3.228(2) . ?
Ag1B S1 2.421(4) . ?
Ag1B O3F1 2.52(2) . ?
Ag1B S4 2.551(5) . ?
Ag1B Ag2 2.946(4) . ?
Ag1B Ag4 3.277(4) . ?
Ag2 S2 2.4495(19) . ?
Ag2 S1 2.457(2) . ?
Ag2 O1F1 2.763(17) . ?
Ag2 O4F1 2.87(3) . ?
Ag2 Ag10 2.9256(8) . ?
Ag2 Ag11 3.1132(9) . ?
Ag2 Ag3 3.2797(8) . ?
Ag3 S3 2.4487(17) . ?
Ag3 S2 2.4657(17) . ?
Ag3 O4F1 2.53(2) . ?
Ag3 O2F1 2.560(11) . ?
Ag3 Ag13 2.9743(9) . ?
Ag3 Ag4 3.0854(8) . ?
Ag3 Ag12 3.1654(9) . ?
Ag4 S3 2.4070(16) . ?
Ag4 S4 2.4130(18) . ?
Ag4 Ag15 3.0669(9) . ?
Ag5 S5B 2.34(2) . ?
Ag5 S6 2.3934(19) . ?
Ag5 S5A 2.411(9) . ?
Ag5 O3F6 2.723(18) . ?
Ag5 O2F6 3.04(3) . ?
Ag5 Ag8 3.1231(8) . ?
Ag5 Ag10 3.1799(9) . ?
Ag5 Ag6 3.1934(10) . ?
Ag6 S6 2.4549(19) . ?
Ag6 S7 2.4700(18) . ?
Ag6 O1F6 2.479(7) . ?
Ag6 Ag12 3.1119(9) . ?
Ag6 Ag7 3.1415(9) . ?
Ag6 Ag11 3.2811(9) . ?
Ag7 S8 2.364(2) . ?
Ag7 S7 2.3849(19) . ?
Ag7 Ag8 3.2541(9) . ?
Ag8 S5B 2.199(14) . ?
Ag8 S8 2.402(2) . ?
Ag8 S5A 2.539(8) . ?
Ag8 Ag16 2.8897(10) . ?
Ag8 O2F6 2.915(13) . ?
Ag8 O3F6 2.926(13) . ?
Ag8 Ag15 3.1318(9) . ?
Ag10 N1C 2.362(6) . ?
Ag10 O1F2 2.415(5) . ?
Ag10 S1 2.522(2) . ?
Ag10 S6 2.558(2) . ?
Ag10 Ag11 3.0331(8) . ?
Ag11 O2F2 2.307(6) . ?
Ag11 S6 2.4546(18) . ?
Ag11 S2 2.4681(17) . ?
Ag11 O1D1 2.55(3) . ?
Ag11 O2D1 2.81(2) . ?
Ag11 Ag12 3.1172(8) . ?
Ag12 O1F3 2.288(6) . ?
Ag12 S2 2.4727(19) . ?
Ag12 S7 2.4759(19) . ?
Ag12 O2D1 2.69(3) . ?
Ag12 O1D1 2.91(3) . ?
Ag12 Ag13 3.0693(8) . ?
Ag13 N1B 2.325(6) . ?
Ag13 O2F3 2.457(7) . ?
Ag13 S7 2.5378(18) . ?
Ag13 S3 2.5421(17) . ?
Ag15 O1F4 2.362(5) . ?
Ag15 N2B 2.373(6) 2_656 ?
Ag15 S8 2.513(2) . ?
Ag15 S4 2.548(2) . ?
Ag15 Ag16 3.2608(8) . ?
Ag16 N2A 2.235(18) 2_665 ?
Ag16 N1A 2.378(19) . ?
Ag16 O2F4 2.415(6) . ?
Ag16 S5A 2.506(9) . ?
Ag16 S4 2.519(2) . ?
Ag16 S5B 2.58(2) . ?
S1 C11T 1.861(10) . ?
C11T C16T 1.509(10) . ?
C11T C17T 1.517(10) . ?
C11T C12T 1.519(10) . ?
C11T C14T 1.520(10) . ?
C11T C13T 1.523(10) . ?
C11T C15T 1.530(10) . ?
C12T H12A 0.9800 . ?
C12T H12B 0.9800 . ?
C12T H12C 0.9800 . ?
C13T H13A 0.9800 . ?
C13T H13B 0.9800 . ?
C13T H13C 0.9800 . ?
C14T H14A 0.9800 . ?
C14T H14B 0.9800 . ?
C14T H14C 0.9800 . ?
C15T H15A 0.9800 . ?
C15T H15B 0.9800 . ?
C15T H15C 0.9800 . ?
C16T H16A 0.9800 . ?
C16T H16B 0.9800 . ?
C16T H16C 0.9800 . ?
C17T H17A 0.9800 . ?
C17T H17B 0.9800 . ?
C17T H17C 0.9800 . ?
S2 C21T 1.866(7) . ?
C21T C24T 1.509(11) . ?
C21T C23T 1.519(12) . ?
C21T C22T 1.521(10) . ?
C22T H22A 0.9800 . ?
C22T H22B 0.9800 . ?
C22T H22C 0.9800 . ?
C23T H23A 0.9800 . ?
C23T H23B 0.9800 . ?
C23T H23C 0.9800 . ?
C24T H24A 0.9800 . ?
C24T H24B 0.9800 . ?
C24T H24C 0.9800 . ?
S3 C31T 1.852(7) . ?
C31T C33T 1.513(13) . ?
C31T C34T 1.517(13) . ?
C31T C32T 1.523(13) . ?
C32T H32A 0.9800 . ?
C32T H32B 0.9800 . ?
C32T H32C 0.9800 . ?
C33T H33A 0.9800 . ?
C33T H33B 0.9800 . ?
C33T H33C 0.9800 . ?
C34T H34A 0.9800 . ?
C34T H34B 0.9800 . ?
C34T H34C 0.9800 . ?
S4 C41T 1.880(8) . ?
C41T C47T 1.503(10) . ?
C41T C42T 1.504(9) . ?
C41T C44T 1.509(9) . ?
C41T C46T 1.523(10) . ?
C41T C43T 1.530(9) . ?
C41T C45T 1.532(10) . ?
C42T H42A 0.9800 . ?
C42T H42B 0.9800 . ?
C42T H42C 0.9800 . ?
C43T H43A 0.9800 . ?
C43T H43B 0.9800 . ?
C43T H43C 0.9800 . ?
C44T H44A 0.9800 . ?
C44T H44B 0.9800 . ?
C44T H44C 0.9800 . ?
C45T H45A 0.9800 . ?
C45T H45B 0.9800 . ?
C45T H45C 0.9800 . ?
C46T H46A 0.9800 . ?
C46T H46B 0.9800 . ?
C46T H46C 0.9800 . ?
C47T H47A 0.9800 . ?
C47T H47B 0.9800 . ?
C47T H47C 0.9800 . ?
S5A C51T 1.857(10) . ?
C51T C52T 1.513(9) . ?
C51T C53T 1.515(10) . ?
C51T C54T 1.516(10) . ?
C52T H52A 0.9800 . ?
C52T H52B 0.9800 . ?
C52T H52C 0.9800 . ?
C53T H53A 0.9800 . ?
C53T H53B 0.9800 . ?
C53T H53C 0.9800 . ?
C54T H54A 0.9800 . ?
C54T H54B 0.9800 . ?
C54T H54C 0.9800 . ?
S5B C55T 1.858(12) . ?
C55T C58T 1.517(10) . ?
C55T C57T 1.518(10) . ?
C55T C56T 1.520(10) . ?
C56T H56A 0.9800 . ?
C56T H56B 0.9800 . ?
C56T H56C 0.9800 . ?
C57T H57A 0.9800 . ?
C57T H57B 0.9800 . ?
C57T H57C 0.9800 . ?
C58T H58A 0.9800 . ?
C58T H58B 0.9800 . ?
C58T H58C 0.9800 . ?
S6 C61T 1.852(7) . ?
C61T C64T 1.504(10) . ?
C61T C62T 1.522(12) . ?
C61T C63T 1.535(11) . ?
C62T H62A 0.9800 . ?
C62T H62B 0.9800 . ?
C62T H62C 0.9800 . ?
C63T H63A 0.9800 . ?
C63T H63B 0.9800 . ?
C63T H63C 0.9800 . ?
C64T H64A 0.9800 . ?
C64T H64B 0.9800 . ?
C64T H64C 0.9800 . ?
S7 C71T 1.872(9) . ?
S7 C75T 1.877(10) . ?
C71T C73T 1.514(9) . ?
C71T C74T 1.515(9) . ?
C71T C72T 1.517(9) . ?
C72T H72A 0.9800 . ?
C72T H72B 0.9800 . ?
C72T H72C 0.9800 . ?
C73T H73A 0.9800 . ?
C73T H73B 0.9800 . ?
C73T H73C 0.9800 . ?
C74T H74A 0.9800 . ?
C74T H74B 0.9800 . ?
C74T H74C 0.9800 . ?
C75T C77T 1.513(10) . ?
C75T C78T 1.517(10) . ?
C75T C76T 1.517(10) . ?
C76T H76A 0.9800 . ?
C76T H76B 0.9800 . ?
C76T H76C 0.9800 . ?
C77T H77A 0.9800 . ?
C77T H77B 0.9800 . ?
C77T H77C 0.9800 . ?
C78T H78A 0.9800 . ?
C78T H78B 0.9800 . ?
C78T H78C 0.9800 . ?
S8 C81T 1.844(9) . ?
C81T C86T 1.495(9) . ?
C81T C84T 1.508(10) . ?
C81T C87T 1.516(9) . ?
C81T C85T 1.522(9) . ?
C81T C82T 1.525(10) . ?
C81T C83T 1.526(10) . ?
C82T H82A 0.9800 . ?
C82T H82B 0.9800 . ?
C82T H82C 0.9800 . ?
C83T H83A 0.9800 . ?
C83T H83B 0.9800 . ?
C83T H83C 0.9800 . ?
C84T H84A 0.9800 . ?
C84T H84B 0.9800 . ?
C84T H84C 0.9800 . ?
C85T H85A 0.9800 . ?
C85T H85B 0.9800 . ?
C85T H85C 0.9800 . ?
C86T H86A 0.9800 . ?
C86T H86B 0.9800 . ?
C86T H86C 0.9800 . ?
C87T H87A 0.9800 . ?
C87T H87B 0.9800 . ?
C87T H87C 0.9800 . ?
N1A N2A 0.54(2) 2_665 ?
N1A C1A 1.322(9) . ?
N1A C5A 1.329(10) . ?
C1A C2A 1.369(9) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.390(10) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.387(10) . ?
C3A C8A 1.468(17) . ?
C4A C5A 1.376(10) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
N2A C6A 1.332(10) . ?
N2A C10A 1.334(10) . ?
C6A C7A 1.376(9) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.388(10) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.390(10) . ?
C9A C10A 1.376(9) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
N1B C5B 1.332(11) . ?
N1B C1B 1.341(10) . ?
C1B C2B 1.386(10) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.389(11) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.380(11) . ?
C3B C8B 1.485(10) . ?
C4B C5B 1.395(11) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C6B N2B 1.327(10) . ?
C6B C7B 1.384(11) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.370(11) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.393(11) . ?
C9B C10B 1.382(10) . ?
C9B H9B 0.9500 . ?
C10B N2B 1.339(10) . ?
C10B H10B 0.9500 . ?
N1C C1C 1.335(9) . ?
N1C C5C 1.336(9) . ?
N1C C9C 1.336(9) . ?
N1C C6C 1.339(9) . ?
C1C C2C 1.385(9) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.397(9) . ?
C2C H2C 0.9500 . ?
C3C C8C 1.385(9) . ?
C3C C4C 1.387(10) . ?
C3C C7C 1.391(9) . ?
C3C C3C 1.498(14) 2_575 ?
C4C C5C 1.386(9) . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
C6C C7C 1.390(9) . ?
C6C H6C 0.9500 . ?
C7C H7C 0.9500 . ?
C8C C9C 1.384(9) . ?
C8C H8C 0.9500 . ?
C9C H9C 0.9500 . ?
O1F1 C1F1 1.216(9) . ?
O2F1 C1F1 1.241(9) . ?
C1F1 C2F1 1.531(9) . ?
C2F1 F5F1 1.300(9) . ?
C2F1 F2F1 1.305(10) . ?
C2F1 F3F1 1.329(9) . ?
C2F1 F6F1 1.340(10) . ?
C2F1 F4F1 1.360(10) . ?
C2F1 F1F1 1.363(9) . ?
O3F1 C3F1 1.235(10) . ?
O4F1 C3F1 1.221(10) . ?
C3F1 C4F1 1.540(10) . ?
C4F1 F7F1 1.321(10) . ?
C4F1 F8F1 1.324(10) . ?
C4F1 F9F1 1.325(10) . ?
O1F2 C1F2 1.235(7) . ?
O2F2 C1F2 1.229(7) . ?
C1F2 C2F2 1.527(7) . ?
C2F2 F3F2 1.293(8) . ?
C2F2 F6F2 1.295(9) . ?
C2F2 F1F2 1.312(8) . ?
C2F2 F4F2 1.316(9) . ?
C2F2 F2F2 1.350(8) . ?
C2F2 F5F2 1.356(8) . ?
O1F3 C1F3 1.228(8) . ?
O2F3 C1F3 1.233(8) . ?
C1F3 C2F3 1.539(9) . ?
C1F3 C3F3 1.539(9) . ?
C2F3 F1F3 1.327(10) . ?
C2F3 F3F3 1.327(9) . ?
C2F3 F2F3 1.328(9) . ?
C3F3 F6F3 1.325(9) . ?
C3F3 F5F3 1.325(9) . ?
C3F3 F4F3 1.330(10) . ?
O1F4 C1F4 1.229(7) . ?
O2F4 C1F4 1.228(7) . ?
C1F4 C2F4 1.540(8) . ?
C2F4 F3F4 1.305(11) . ?
C2F4 F2F4 1.316(9) . ?
C2F4 F1F4 1.333(10) . ?
O1F6 C1F6 1.219(8) . ?
O2F6 C1F6 1.206(9) . ?
O3F6 C1F6 1.237(9) . ?
C1F6 C2F6 1.527(8) . ?
C2F6 F1F6 1.298(9) . ?
C2F6 F4F6 1.299(9) . ?
C2F6 F2F6 1.319(9) . ?
C2F6 F5F6 1.325(9) . ?
C2F6 F6F6 1.328(9) . ?
C2F6 F3F6 1.334(9) . ?
O1D1 C1D1 1.219(10) . ?
C1D1 N1D1 1.240(10) . ?
C1D1 H1D1 0.9500 . ?
N1D1 C2D1 1.446(10) . ?
N1D1 C3D1 1.446(10) . ?
C2D1 H2DA 0.9800 . ?
C2D1 H2DB 0.9800 . ?
C2D1 H2DC 0.9800 . ?
C3D1 H3DA 0.9800 . ?
C3D1 H3DB 0.9800 . ?
C3D1 H3DC 0.9800 . ?
O2D1 C4D1 1.228(10) . ?
C4D1 N2D1 1.241(10) . ?
C4D1 H4D1 0.9500 . ?
N2D1 C6D1 1.444(10) . ?
N2D1 C5D1 1.445(10) . ?
C5D1 H5DA 0.9800 . ?
C5D1 H5DB 0.9800 . ?
C5D1 H5DC 0.9800 . ?
C6D1 H6DA 0.9800 . ?
C6D1 H6DB 0.9800 . ?
C6D1 H6DC 0.9800 . ?
O1D2 C1D2 1.233(8) . ?
C1D2 N2D2 1.329(9) . ?
C1D2 N1D2 1.331(9) . ?
C1D2 H1DA 0.9500 . ?
C1D2 H1D2 0.9500 . ?
N1D2 C3D2 1.437(10) . ?
N1D2 C2D2 1.442(10) . ?
C2D2 H2DD 0.9800 . ?
C2D2 H2DE 0.9800 . ?
C2D2 H2DF 0.9800 . ?
C3D2 H3DD 0.9800 . ?
C3D2 H3DE 0.9800 . ?
C3D2 H3DF 0.9800 . ?
N2D2 C5D2 1.438(10) . ?
N2D2 C4D2 1.446(10) . ?
C4D2 H4DA 0.9800 . ?
C4D2 H4DB 0.9800 . ?
C4D2 H4DC 0.9800 . ?
C5D2 H5DD 0.9800 . ?
C5D2 H5DE 0.9800 . ?
C5D2 H5DF 0.9800 . ?
O1D3 C1D3 1.206(9) . ?
C1D3 N1D3 1.324(10) . ?
C1D3 N2D3 1.326(10) . ?
C1D3 H1D3 0.9500 . ?
C1D3 H1DB 0.9500 . ?
N1D3 C3D3 1.439(10) . ?
N1D3 C2D3 1.441(10) . ?
C2D3 H2DG 0.9800 . ?
C2D3 H2DH 0.9800 . ?
C2D3 H2DI 0.9800 . ?
C3D3 H3DG 0.9800 . ?
C3D3 H3DH 0.9800 . ?
C3D3 H3DI 0.9800 . ?
N2D3 C5D3 1.438(10) . ?
N2D3 C4D3 1.442(10) . ?
C4D3 H4DD 0.9800 . ?
C4D3 H4DE 0.9800 . ?
C4D3 H4DF 0.9800 . ?
C5D3 H5DG 0.9800 . ?
C5D3 H5DH 0.9800 . ?
C5D3 H5DI 0.9800 . ?
 
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
Ag4 Cl1 Ag7 87.02(4) . . ?
Ag4 Cl1 Ag2 98.34(5) . . ?
Ag7 Cl1 Ag2 151.26(6) . . ?
Ag4 Cl1 Ag5 144.84(6) . . ?
Ag7 Cl1 Ag5 99.12(5) . . ?
Ag2 Cl1 Ag5 92.62(4) . . ?
Ag4 Cl1 Ag8 88.70(4) . . ?
Ag7 Cl1 Ag8 66.51(4) . . ?
Ag2 Cl1 Ag8 141.37(5) . . ?
Ag5 Cl1 Ag8 63.10(3) . . ?
Ag4 Cl1 Ag3 62.26(3) . . ?
Ag7 Cl1 Ag3 92.35(4) . . ?
Ag2 Cl1 Ag3 66.13(3) . . ?
Ag5 Cl1 Ag3 150.55(5) . . ?
Ag8 Cl1 Ag3 145.58(5) . . ?
Ag4 Cl1 Ag6 144.68(5) . . ?
Ag7 Cl1 Ag6 62.54(3) . . ?
Ag2 Cl1 Ag6 100.82(5) . . ?
Ag5 Cl1 Ag6 63.32(3) . . ?
Ag8 Cl1 Ag6 94.43(4) . . ?
Ag3 Cl1 Ag6 99.39(4) . . ?
Ag4 Cl1 Ag1B 63.84(7) . . ?
Ag7 Cl1 Ag1B 146.35(9) . . ?
Ag2 Cl1 Ag1B 56.27(9) . . ?
Ag5 Cl1 Ag1B 96.29(10) . . ?
Ag8 Cl1 Ag1B 94.85(12) . . ?
Ag3 Cl1 Ag1B 88.62(11) . . ?
Ag6 Cl1 Ag1B 150.17(8) . . ?
S4 Ag1A S1 172.31(13) . . ?
S4 Ag1A Ag16 55.18(7) . . ?
S1 Ag1A Ag16 118.60(12) . . ?
S4 Ag1A Ag2 136.07(9) . . ?
S1 Ag1A Ag2 51.54(6) . . ?
Ag16 Ag1A Ag2 144.02(11) . . ?
S4 Ag1A Ag4 48.10(6) . . ?
S1 Ag1A Ag4 139.33(9) . . ?
Ag16 Ag1A Ag4 90.07(6) . . ?
Ag2 Ag1A Ag4 88.11(5) . . ?
S1 Ag1B O3F1 107.6(7) . . ?
S1 Ag1B S4 147.9(3) . . ?
O3F1 Ag1B S4 104.3(6) . . ?
S1 Ag1B Ag2 53.41(9) . . ?
O3F1 Ag1B Ag2 86.2(5) . . ?
S4 Ag1B Ag2 133.88(17) . . ?
S1 Ag1B Ag4 136.19(18) . . ?
O3F1 Ag1B Ag4 89.6(6) . . ?
S4 Ag1B Ag4 46.90(8) . . ?
Ag2 Ag1B Ag4 89.36(10) . . ?
S1 Ag1B Cl1 85.45(15) . . ?
O3F1 Ag1B Cl1 120.7(5) . . ?
S4 Ag1B Cl1 81.77(16) . . ?
Ag2 Ag1B Cl1 55.51(8) . . ?
Ag4 Ag1B Cl1 51.86(8) . . ?
S2 Ag2 S1 166.08(7) . . ?
S2 Ag2 O1F1 99.0(3) . . ?
S1 Ag2 O1F1 94.9(3) . . ?
S2 Ag2 O4F1 84.6(4) . . ?
S1 Ag2 O4F1 109.3(4) . . ?
S2 Ag2 Cl1 87.36(5) . . ?
S1 Ag2 Cl1 93.42(6) . . ?
O1F1 Ag2 Cl1 85.1(3) . . ?
O4F1 Ag2 Cl1 85.4(5) . . ?
S2 Ag2 Ag10 111.04(4) . . ?
S1 Ag2 Ag10 55.06(5) . . ?
O1F1 Ag2 Ag10 149.7(3) . . ?
O4F1 Ag2 Ag10 164.1(5) . . ?
Cl1 Ag2 Ag10 92.14(3) . . ?
S2 Ag2 Ag1B 139.59(8) . . ?
S1 Ag2 Ag1B 52.28(8) . . ?
O4F1 Ag2 Ag1B 62.6(5) . . ?
Cl1 Ag2 Ag1B 68.22(13) . . ?
Ag10 Ag2 Ag1B 101.91(10) . . ?
S2 Ag2 Ag1A 139.19(6) . . ?
S1 Ag2 Ag1A 50.24(6) . . ?
O1F1 Ag2 Ag1A 58.3(2) . . ?
Cl1 Ag2 Ag1A 59.42(6) . . ?
Ag10 Ag2 Ag1A 94.44(5) . . ?
S2 Ag2 Ag11 50.99(4) . . ?
S1 Ag2 Ag11 115.18(5) . . ?
O1F1 Ag2 Ag11 149.0(3) . . ?
O4F1 Ag2 Ag11 135.0(4) . . ?
Cl1 Ag2 Ag11 85.76(4) . . ?
Ag10 Ag2 Ag11 60.204(19) . . ?
Ag1B Ag2 Ag11 148.51(15) . . ?
Ag1A Ag2 Ag11 137.11(7) . . ?
S2 Ag2 Ag3 48.36(4) . . ?
S1 Ag2 Ag3 142.17(5) . . ?
O1F1 Ag2 Ag3 59.8(3) . . ?
O4F1 Ag2 Ag3 48.1(4) . . ?
Cl1 Ag2 Ag3 59.36(3) . . ?
Ag10 Ag2 Ag3 141.56(3) . . ?
Ag1B Ag2 Ag3 91.24(7) . . ?
Ag1A Ag2 Ag3 91.98(4) . . ?
Ag11 Ag2 Ag3 90.27(2) . . ?
S3 Ag3 S2 162.52(6) . . ?
S3 Ag3 O4F1 103.7(8) . . ?
S2 Ag3 O4F1 91.8(8) . . ?
S3 Ag3 O2F1 101.7(3) . . ?
S2 Ag3 O2F1 95.7(3) . . ?
S3 Ag3 Ag13 54.88(4) . . ?
S2 Ag3 Ag13 109.71(5) . . ?
O4F1 Ag3 Ag13 158.4(8) . . ?
O2F1 Ag3 Ag13 138.9(2) . . ?
S3 Ag3 Ag4 49.95(4) . . ?
S2 Ag3 Ag4 133.10(5) . . ?
O4F1 Ag3 Ag4 67.6(7) . . ?
O2F1 Ag3 Ag4 89.2(3) . . ?
Ag13 Ag3 Ag4 95.56(2) . . ?
S3 Ag3 Cl1 88.97(5) . . ?
S2 Ag3 Cl1 83.46(5) . . ?
O4F1 Ag3 Cl1 88.0(5) . . ?
O2F1 Ag3 Cl1 122.0(3) . . ?
Ag13 Ag3 Cl1 93.27(3) . . ?
Ag4 Ag3 Cl1 55.47(3) . . ?
S3 Ag3 Ag12 113.05(4) . . ?
S2 Ag3 Ag12 50.23(5) . . ?
O4F1 Ag3 Ag12 141.3(8) . . ?
O2F1 Ag3 Ag12 139.1(3) . . ?
Ag13 Ag3 Ag12 59.893(19) . . ?
Ag4 Ag3 Ag12 129.61(3) . . ?
Cl1 Ag3 Ag12 80.94(3) . . ?
S3 Ag3 Ag2 136.19(4) . . ?
S2 Ag3 Ag2 47.93(4) . . ?
O4F1 Ag3 Ag2 57.4(7) . . ?
O2F1 Ag3 Ag2 82.7(3) . . ?
Ag13 Ag3 Ag2 138.19(3) . . ?
Ag4 Ag3 Ag2 86.97(2) . . ?
Cl1 Ag3 Ag2 54.51(3) . . ?
Ag12 Ag3 Ag2 86.67(2) . . ?
S3 Ag4 S4 169.29(6) . . ?
S3 Ag4 Cl1 94.99(5) . . ?
S4 Ag4 Cl1 93.55(6) . . ?
S3 Ag4 Ag15 118.62(5) . . ?
S4 Ag4 Ag15 53.83(5) . . ?
Cl1 Ag4 Ag15 96.15(3) . . ?
S3 Ag4 Ag3 51.15(4) . . ?
S4 Ag4 Ag3 139.34(5) . . ?
Cl1 Ag4 Ag3 62.27(3) . . ?
Ag15 Ag4 Ag3 151.45(3) . . ?
S3 Ag4 Ag1A 143.56(5) . . ?
S4 Ag4 Ag1A 47.15(6) . . ?
Cl1 Ag4 Ag1A 57.97(5) . . ?
Ag15 Ag4 Ag1A 90.38(5) . . ?
Ag3 Ag4 Ag1A 92.73(4) . . ?
S3 Ag4 Ag1B 139.77(9) . . ?
S4 Ag4 Ag1B 50.51(9) . . ?
Cl1 Ag4 Ag1B 64.29(10) . . ?
Ag15 Ag4 Ag1B 98.52(11) . . ?
Ag3 Ag4 Ag1B 88.85(8) . . ?
S5B Ag5 S6 174.4(4) . . ?
S6 Ag5 S5A 164.7(2) . . ?
S6 Ag5 O3F6 100.8(4) . . ?
S5A Ag5 O3F6 93.7(4) . . ?
S5B Ag5 Cl1 92.5(5) . . ?
S6 Ag5 Cl1 89.46(5) . . ?
S5A Ag5 Cl1 94.6(2) . . ?
O3F6 Ag5 Cl1 92.1(5) . . ?
S5B Ag5 O2F6 88.5(6) . . ?
S6 Ag5 O2F6 97.0(4) . . ?
Cl1 Ag5 O2F6 80.9(3) . . ?
S5B Ag5 Ag8 44.7(4) . . ?
S6 Ag5 Ag8 140.10(5) . . ?
S5A Ag5 Ag8 52.72(19) . . ?
O3F6 Ag5 Ag8 59.6(3) . . ?
Cl1 Ag5 Ag8 59.69(3) . . ?
O2F6 Ag5 Ag8 56.4(3) . . ?
S5B Ag5 Ag10 122.5(4) . . ?
S6 Ag5 Ag10 52.35(5) . . ?
S5A Ag5 Ag10 113.1(2) . . ?
O3F6 Ag5 Ag10 153.1(4) . . ?
Cl1 Ag5 Ag10 86.77(3) . . ?
O2F6 Ag5 Ag10 147.2(5) . . ?
Ag8 Ag5 Ag10 138.43(3) . . ?
S5B Ag5 Ag6 135.6(3) . . ?
S6 Ag5 Ag6 49.64(5) . . ?
S5A Ag5 Ag6 144.05(19) . . ?
O3F6 Ag5 Ag6 63.5(5) . . ?
Cl1 Ag5 Ag6 61.22(3) . . ?
O2F6 Ag5 Ag6 54.5(5) . . ?
Ag8 Ag5 Ag6 91.33(2) . . ?
Ag10 Ag5 Ag6 92.92(2) . . ?
S6 Ag6 S7 156.21(6) . . ?
S6 Ag6 O1F6 97.96(16) . . ?
S7 Ag6 O1F6 105.63(16) . . ?
S6 Ag6 Ag12 106.31(5) . . ?
S7 Ag6 Ag12 51.09(4) . . ?
O1F6 Ag6 Ag12 146.04(17) . . ?
S6 Ag6 Cl1 84.12(5) . . ?
S7 Ag6 Cl1 84.67(5) . . ?
O1F6 Ag6 Cl1 125.54(19) . . ?
Ag12 Ag6 Cl1 81.05(3) . . ?
S6 Ag6 Ag7 134.87(5) . . ?
S7 Ag6 Ag7 48.51(4) . . ?
O1F6 Ag6 Ag7 91.98(18) . . ?
Ag12 Ag6 Ag7 87.52(2) . . ?
Cl1 Ag6 Ag7 55.23(3) . . ?
S6 Ag6 Ag5 47.98(5) . . ?
S7 Ag6 Ag5 135.60(5) . . ?
O1F6 Ag6 Ag5 86.22(17) . . ?
Ag12 Ag6 Ag5 127.71(3) . . ?
Cl1 Ag6 Ag5 55.46(3) . . ?
Ag7 Ag6 Ag5 89.35(3) . . ?
S6 Ag6 Ag11 48.06(4) . . ?
S7 Ag6 Ag11 109.14(5) . . ?
O1F6 Ag6 Ag11 138.77(17) . . ?
Ag12 Ag6 Ag11 58.294(19) . . ?
Cl1 Ag6 Ag11 79.62(3) . . ?
Ag7 Ag6 Ag11 127.83(3) . . ?
Ag5 Ag6 Ag11 84.24(2) . . ?
S8 Ag7 S7 171.61(7) . . ?
S8 Ag7 Cl1 91.73(6) . . ?
S7 Ag7 Cl1 91.37(5) . . ?
S8 Ag7 Ag6 137.11(6) . . ?
S7 Ag7 Ag6 50.87(4) . . ?
Cl1 Ag7 Ag6 62.23(3) . . ?
S8 Ag7 Ag8 47.43(5) . . ?
S7 Ag7 Ag8 139.98(5) . . ?
Cl1 Ag7 Ag8 58.44(3) . . ?
Ag6 Ag7 Ag8 89.88(2) . . ?
S5B Ag8 S8 176.2(6) . . ?
S8 Ag8 S5A 171.7(2) . . ?
S5B Ag8 Ag16 59.0(6) . . ?
S8 Ag8 Ag16 117.41(6) . . ?
S5A Ag8 Ag16 54.5(2) . . ?
S5B Ag8 O2F6 94.5(8) . . ?
S8 Ag8 O2F6 89.3(5) . . ?
Ag16 Ag8 O2F6 152.7(5) . . ?
S8 Ag8 O3F6 101.6(4) . . ?
S5A Ag8 O3F6 86.4(4) . . ?
Ag16 Ag8 O3F6 140.9(4) . . ?
S5B Ag8 Cl1 93.2(5) . . ?
S8 Ag8 Cl1 88.22(6) . . ?
S5A Ag8 Cl1 90.15(19) . . ?
Ag16 Ag8 Cl1 92.69(4) . . ?
O2F6 Ag8 Cl1 81.7(5) . . ?
O3F6 Ag8 Cl1 86.6(5) . . ?
S5B Ag8 Ag5 48.3(5) . . ?
S8 Ag8 Ag5 134.98(5) . . ?
S5A Ag8 Ag5 49.1(2) . . ?
Ag16 Ag8 Ag5 94.12(3) . . ?
O2F6 Ag8 Ag5 60.3(6) . . ?
O3F6 Ag8 Ag5 53.4(4) . . ?
Cl1 Ag8 Ag5 57.21(3) . . ?
S5B Ag8 Ag15 124.3(6) . . ?
S8 Ag8 Ag15 51.99(5) . . ?
S5A Ag8 Ag15 120.0(2) . . ?
Ag16 Ag8 Ag15 65.43(2) . . ?
O2F6 Ag8 Ag15 141.0(5) . . ?
O3F6 Ag8 Ag15 153.6(4) . . ?
Cl1 Ag8 Ag15 91.79(3) . . ?
Ag5 Ag8 Ag15 143.09(3) . . ?
S5B Ag8 Ag7 136.9(5) . . ?
S8 Ag8 Ag7 46.45(5) . . ?
S5A Ag8 Ag7 137.1(2) . . ?
Ag16 Ag8 Ag7 138.77(3) . . ?
O2F6 Ag8 Ag7 56.4(4) . . ?
O3F6 Ag8 Ag7 69.1(4) . . ?
Cl1 Ag8 Ag7 55.05(3) . . ?
Ag5 Ag8 Ag7 88.58(2) . . ?
Ag15 Ag8 Ag7 88.46(2) . . ?
N1C Ag10 O1F2 89.81(19) . . ?
N1C Ag10 S1 97.52(17) . . ?
O1F2 Ag10 S1 117.24(15) . . ?
N1C Ag10 S6 110.30(17) . . ?
O1F2 Ag10 S6 107.43(15) . . ?
S1 Ag10 S6 126.90(6) . . ?
N1C Ag10 Ag2 150.10(16) . . ?
O1F2 Ag10 Ag2 99.37(14) . . ?
S1 Ag10 Ag2 52.99(5) . . ?
S6 Ag10 Ag2 94.10(4) . . ?
N1C Ag10 Ag11 146.55(16) . . ?
O1F2 Ag10 Ag11 73.77(14) . . ?
S1 Ag10 Ag11 115.88(5) . . ?
S6 Ag10 Ag11 51.23(4) . . ?
Ag2 Ag10 Ag11 62.965(19) . . ?
N1C Ag10 Ag5 95.76(15) . . ?
O1F2 Ag10 Ag5 154.93(15) . . ?
S1 Ag10 Ag5 86.31(5) . . ?
S6 Ag10 Ag5 47.81(4) . . ?
Ag2 Ag10 Ag5 87.88(2) . . ?
Ag11 Ag10 Ag5 88.66(2) . . ?
O2F2 Ag11 S6 112.30(14) . . ?
O2F2 Ag11 S2 114.30(15) . . ?
S6 Ag11 S2 127.98(6) . . ?
O2F2 Ag11 O1D1 88.7(5) . . ?
S6 Ag11 O1D1 100.1(7) . . ?
S2 Ag11 O1D1 102.7(7) . . ?
O2F2 Ag11 O2D1 94.4(5) . . ?
S6 Ag11 O2D1 101.9(6) . . ?
S2 Ag11 O2D1 96.4(6) . . ?
O2F2 Ag11 Ag10 86.51(15) . . ?
S6 Ag11 Ag10 54.33(5) . . ?
S2 Ag11 Ag10 107.14(5) . . ?
O1D1 Ag11 Ag10 149.0(7) . . ?
O2D1 Ag11 Ag10 153.8(7) . . ?
O2F2 Ag11 Ag2 111.33(16) . . ?
S6 Ag11 Ag2 91.70(5) . . ?
S2 Ag11 Ag2 50.46(4) . . ?
O1D1 Ag11 Ag2 150.9(6) . . ?
O2D1 Ag11 Ag2 143.8(6) . . ?
Ag10 Ag11 Ag2 56.831(19) . . ?
O2F2 Ag11 Ag12 134.46(14) . . ?
S6 Ag11 Ag12 106.16(5) . . ?
S2 Ag11 Ag12 50.95(5) . . ?
O1D1 Ag11 Ag12 60.8(6) . . ?
O2D1 Ag11 Ag12 53.6(6) . . ?
Ag10 Ag11 Ag12 137.10(3) . . ?
Ag2 Ag11 Ag12 90.48(2) . . ?
O2F2 Ag11 Ag6 149.88(16) . . ?
S6 Ag11 Ag6 48.07(4) . . ?
S2 Ag11 Ag6 94.37(4) . . ?
O1D1 Ag11 Ag6 75.5(5) . . ?
O2D1 Ag11 Ag6 72.4(5) . . ?
Ag10 Ag11 Ag6 93.97(2) . . ?
Ag2 Ag11 Ag6 93.69(2) . . ?
Ag12 Ag11 Ag6 58.135(19) . . ?
O1F3 Ag12 S2 112.3(2) . . ?
O1F3 Ag12 S7 111.8(2) . . ?
S2 Ag12 S7 130.02(6) . . ?
O1F3 Ag12 O2D1 83.4(4) . . ?
S2 Ag12 O2D1 99.5(6) . . ?
S7 Ag12 O2D1 107.8(7) . . ?
O1F3 Ag12 O1D1 89.4(4) . . ?
S2 Ag12 O1D1 93.2(6) . . ?
S7 Ag12 O1D1 109.7(6) . . ?
O1F3 Ag12 Ag13 88.02(18) . . ?
S2 Ag12 Ag13 106.61(4) . . ?
S7 Ag12 Ag13 53.17(4) . . ?
O2D1 Ag12 Ag13 153.8(6) . . ?
O1D1 Ag12 Ag13 159.5(6) . . ?
O1F3 Ag12 Ag6 145.7(2) . . ?
S2 Ag12 Ag6 98.57(4) . . ?
S7 Ag12 Ag6 50.93(4) . . ?
O2D1 Ag12 Ag6 76.8(5) . . ?
O1D1 Ag12 Ag6 73.7(5) . . ?
Ag13 Ag12 Ag6 97.58(2) . . ?
O1F3 Ag12 Ag11 126.21(19) . . ?
S2 Ag12 Ag11 50.82(4) . . ?
S7 Ag12 Ag11 114.23(5) . . ?
O2D1 Ag12 Ag11 57.4(4) . . ?
O1D1 Ag12 Ag11 49.9(4) . . ?
Ag13 Ag12 Ag11 142.72(3) . . ?
Ag6 Ag12 Ag11 63.572(19) . . ?
O1F3 Ag12 Ag3 112.9(2) . . ?
S2 Ag12 Ag3 50.04(4) . . ?
S7 Ag12 Ag3 91.32(4) . . ?
O2D1 Ag12 Ag3 148.6(5) . . ?
O1D1 Ag12 Ag3 141.5(5) . . ?
Ag13 Ag12 Ag3 56.961(18) . . ?
Ag6 Ag12 Ag3 98.13(2) . . ?
Ag11 Ag12 Ag3 92.34(2) . . ?
N1B Ag13 O2F3 86.6(2) . . ?
N1B Ag13 S7 123.18(18) . . ?
O2F3 Ag13 S7 108.26(18) . . ?
N1B Ag13 S3 96.81(16) . . ?
O2F3 Ag13 S3 120.8(2) . . ?
S7 Ag13 S3 117.79(6) . . ?
N1B Ag13 Ag3 140.85(16) . . ?
O2F3 Ag13 Ag3 91.00(19) . . ?
S7 Ag13 Ag3 94.65(4) . . ?
S3 Ag13 Ag3 51.99(4) . . ?
N1B Ag13 Ag12 148.06(16) . . ?
O2F3 Ag13 Ag12 69.60(16) . . ?
S7 Ag13 Ag12 51.34(4) . . ?
S3 Ag13 Ag12 113.42(4) . . ?
Ag3 Ag13 Ag12 63.15(2) . . ?
O1F4 Ag15 N2B 89.5(2) . 2_656 ?
O1F4 Ag15 S8 126.11(16) . . ?
N2B Ag15 S8 96.49(18) 2_656 . ?
O1F4 Ag15 S4 103.69(15) . . ?
N2B Ag15 S4 117.8(2) 2_656 . ?
S8 Ag15 S4 119.60(6) . . ?
O1F4 Ag15 Ag4 150.20(16) . . ?
N2B Ag15 Ag4 92.41(17) 2_656 . ?
S8 Ag15 Ag4 83.20(5) . . ?
S4 Ag15 Ag4 49.86(4) . . ?
O1F4 Ag15 Ag8 110.88(13) . . ?
N2B Ag15 Ag8 145.35(18) 2_656 . ?
S8 Ag15 Ag8 48.87(5) . . ?
S4 Ag15 Ag8 85.31(5) . . ?
Ag4 Ag15 Ag8 83.36(2) . . ?
O1F4 Ag15 Ag16 81.30(13) . . ?
N2B Ag15 Ag16 160.79(18) 2_656 . ?
S8 Ag15 Ag16 102.56(5) . . ?
S4 Ag15 Ag16 49.55(5) . . ?
Ag4 Ag15 Ag16 87.45(2) . . ?
Ag8 Ag15 Ag16 53.70(2) . . ?
N2A Ag16 N1A 12.9(5) 2_665 . ?
N2A Ag16 O2F4 85.4(4) 2_665 . ?
N1A Ag16 O2F4 93.7(4) . . ?
N2A Ag16 S5A 92.9(3) 2_665 . ?
N1A Ag16 S5A 99.3(3) . . ?
O2F4 Ag16 S5A 110.7(2) . . ?
N2A Ag16 S4 123.5(3) 2_665 . ?
N1A Ag16 S4 111.3(3) . . ?
O2F4 Ag16 S4 108.34(13) . . ?
S5A Ag16 S4 127.9(2) . . ?
N2A Ag16 S5B 100.3(4) 2_665 . ?
N1A Ag16 S5B 107.5(4) . . ?
O2F4 Ag16 S5B 105.7(4) . . ?
S4 Ag16 S5B 125.5(4) . . ?
N2A Ag16 Ag8 144.5(3) 2_665 . ?
N1A Ag16 Ag8 154.2(3) . . ?
O2F4 Ag16 Ag8 90.86(16) . . ?
S5A Ag16 Ag8 55.59(19) . . ?
S4 Ag16 Ag8 91.19(5) . . ?
S5B Ag16 Ag8 47.0(3) . . ?
N2A Ag16 Ag1A 106.6(4) 2_665 . ?
N1A Ag16 Ag1A 95.7(4) . . ?
O2F4 Ag16 Ag1A 159.08(14) . . ?
S4 Ag16 Ag1A 50.77(6) . . ?
S5B Ag16 Ag1A 89.2(4) . . ?
Ag8 Ag16 Ag1A 88.80(5) . . ?
N2A Ag16 Ag15 146.5(4) 2_665 . ?
N1A Ag16 Ag15 143.9(3) . . ?
O2F4 Ag16 Ag15 69.89(14) . . ?
S5A Ag16 Ag15 116.4(2) . . ?
S4 Ag16 Ag15 50.34(5) . . ?
S5B Ag16 Ag15 107.8(3) . . ?
Ag8 Ag16 Ag15 60.86(2) . . ?
Ag1A Ag16 Ag15 91.84(4) . . ?
C11T S1 Ag1A 118.2(3) . . ?
C11T S1 Ag1B 105.4(4) . . ?
C11T S1 Ag2 106.7(4) . . ?
Ag1A S1 Ag2 78.22(7) . . ?
Ag1B S1 Ag2 74.30(11) . . ?
C11T S1 Ag10 112.7(3) . . ?
Ag1A S1 Ag10 126.30(10) . . ?
Ag1B S1 Ag10 134.59(14) . . ?
Ag2 S1 Ag10 71.95(6) . . ?
C16T C11T C17T 113.8(19) . . ?
C12T C11T C14T 113(2) . . ?
C12T C11T C13T 103.5(19) . . ?
C14T C11T C13T 121(2) . . ?
C16T C11T C15T 105(3) . . ?
C17T C11T C15T 106(2) . . ?
C16T C11T S1 114(2) . . ?
C17T C11T S1 108.0(9) . . ?
C12T C11T S1 104.8(12) . . ?
C14T C11T S1 110.5(16) . . ?
C13T C11T S1 102.7(13) . . ?
C15T C11T S1 109.8(16) . . ?
C11T C12T H12A 109.5 . . ?
C11T C12T H12B 109.5 . . ?
H12A C12T H12B 109.5 . . ?
C11T C12T H12C 109.5 . . ?
H12A C12T H12C 109.5 . . ?
H12B C12T H12C 109.5 . . ?
C11T C13T H13A 109.5 . . ?
C11T C13T H13B 109.5 . . ?
H13A C13T H13B 109.5 . . ?
C11T C13T H13C 109.5 . . ?
H13A C13T H13C 109.5 . . ?
H13B C13T H13C 109.5 . . ?
C11T C14T H14A 109.5 . . ?
C11T C14T H14B 109.5 . . ?
H14A C14T H14B 109.5 . . ?
C11T C14T H14C 109.5 . . ?
H14A C14T H14C 109.5 . . ?
H14B C14T H14C 109.5 . . ?
C11T C15T H15A 109.5 . . ?
C11T C15T H15B 109.5 . . ?
H15A C15T H15B 109.5 . . ?
C11T C15T H15C 109.5 . . ?
H15A C15T H15C 109.5 . . ?
H15B C15T H15C 109.5 . . ?
C11T C16T H16A 109.5 . . ?
C11T C16T H16B 109.5 . . ?
H16A C16T H16B 109.5 . . ?
C11T C16T H16C 109.5 . . ?
H16A C16T H16C 109.5 . . ?
H16B C16T H16C 109.5 . . ?
C11T C17T H17A 109.5 . . ?
C11T C17T H17B 109.5 . . ?
H17A C17T H17B 109.5 . . ?
C11T C17T H17C 109.5 . . ?
H17A C17T H17C 109.5 . . ?
H17B C17T H17C 109.5 . . ?
C21T S2 Ag2 117.4(3) . . ?
C21T S2 Ag3 117.2(2) . . ?
Ag2 S2 Ag3 83.71(6) . . ?
C21T S2 Ag11 109.2(2) . . ?
Ag2 S2 Ag11 78.55(5) . . ?
Ag3 S2 Ag11 133.46(7) . . ?
C21T S2 Ag12 114.1(3) . . ?
Ag2 S2 Ag12 127.99(7) . . ?
Ag3 S2 Ag12 79.73(5) . . ?
Ag11 S2 Ag12 78.24(5) . . ?
C24T C21T C23T 112.0(7) . . ?
C24T C21T C22T 111.2(7) . . ?
C23T C21T C22T 110.9(7) . . ?
C24T C21T S2 107.9(5) . . ?
C23T C21T S2 106.8(5) . . ?
C22T C21T S2 107.7(5) . . ?
C21T C22T H22A 109.5 . . ?
C21T C22T H22B 109.5 . . ?
H22A C22T H22B 109.5 . . ?
C21T C22T H22C 109.5 . . ?
H22A C22T H22C 109.5 . . ?
H22B C22T H22C 109.5 . . ?
C21T C23T H23A 109.5 . . ?
C21T C23T H23B 109.5 . . ?
H23A C23T H23B 109.5 . . ?
C21T C23T H23C 109.5 . . ?
H23A C23T H23C 109.5 . . ?
H23B C23T H23C 109.5 . . ?
C21T C24T H24A 109.5 . . ?
C21T C24T H24B 109.5 . . ?
H24A C24T H24B 109.5 . . ?
C21T C24T H24C 109.5 . . ?
H24A C24T H24C 109.5 . . ?
H24B C24T H24C 109.5 . . ?
C31T S3 Ag4 111.3(3) . . ?
C31T S3 Ag3 106.1(3) . . ?
Ag4 S3 Ag3 78.90(5) . . ?
C31T S3 Ag13 115.6(3) . . ?
Ag4 S3 Ag13 130.13(6) . . ?
Ag3 S3 Ag13 73.13(5) . . ?
C33T C31T C34T 110.6(9) . . ?
C33T C31T C32T 108.1(8) . . ?
C34T C31T C32T 113.1(9) . . ?
C33T C31T S3 107.4(6) . . ?
C34T C31T S3 109.1(6) . . ?
C32T C31T S3 108.4(5) . . ?
C31T C32T H32A 109.5 . . ?
C31T C32T H32B 109.5 . . ?
H32A C32T H32B 109.5 . . ?
C31T C32T H32C 109.5 . . ?
H32A C32T H32C 109.5 . . ?
H32B C32T H32C 109.5 . . ?
C31T C33T H33A 109.5 . . ?
C31T C33T H33B 109.5 . . ?
H33A C33T H33B 109.5 . . ?
C31T C33T H33C 109.5 . . ?
H33A C33T H33C 109.5 . . ?
H33B C33T H33C 109.5 . . ?
C31T C34T H34A 109.5 . . ?
C31T C34T H34B 109.5 . . ?
H34A C34T H34B 109.5 . . ?
C31T C34T H34C 109.5 . . ?
H34A C34T H34C 109.5 . . ?
H34B C34T H34C 109.5 . . ?
C41T S4 Ag1A 116.0(3) . . ?
C41T S4 Ag4 115.6(3) . . ?
Ag1A S4 Ag4 84.74(8) . . ?
C41T S4 Ag16 119.3(3) . . ?
Ag1A S4 Ag16 74.06(9) . . ?
Ag4 S4 Ag16 125.05(8) . . ?
C41T S4 Ag15 113.8(3) . . ?
Ag1A S4 Ag15 130.17(11) . . ?
Ag4 S4 Ag15 76.31(6) . . ?
Ag16 S4 Ag15 80.10(7) . . ?
C41T S4 Ag1B 104.7(3) . . ?
Ag4 S4 Ag1B 82.59(10) . . ?
Ag16 S4 Ag1B 86.08(15) . . ?
Ag15 S4 Ag1B 141.14(15) . . ?
C42T C41T C44T 118.3(12) . . ?
C47T C41T C46T 123(2) . . ?
C42T C41T C43T 112.5(12) . . ?
C44T C41T C43T 108.3(11) . . ?
C47T C41T C45T 108(2) . . ?
C46T C41T C45T 97(2) . . ?
C47T C41T S4 109.6(14) . . ?
C42T C41T S4 106.9(8) . . ?
C44T C41T S4 105.3(8) . . ?
C46T C41T S4 110.3(14) . . ?
C43T C41T S4 104.5(7) . . ?
C45T C41T S4 107.8(12) . . ?
C41T C42T H42A 109.5 . . ?
C41T C42T H42B 109.5 . . ?
H42A C42T H42B 109.5 . . ?
C41T C42T H42C 109.5 . . ?
H42A C42T H42C 109.5 . . ?
H42B C42T H42C 109.5 . . ?
C41T C43T H43A 109.5 . . ?
C41T C43T H43B 109.5 . . ?
H43A C43T H43B 109.5 . . ?
C41T C43T H43C 109.5 . . ?
H43A C43T H43C 109.5 . . ?
H43B C43T H43C 109.5 . . ?
C41T C44T H44A 109.5 . . ?
C41T C44T H44B 109.5 . . ?
H44A C44T H44B 109.5 . . ?
C41T C44T H44C 109.5 . . ?
H44A C44T H44C 109.5 . . ?
H44B C44T H44C 109.5 . . ?
C41T C45T H45A 109.5 . . ?
C41T C45T H45B 109.5 . . ?
H45A C45T H45B 109.5 . . ?
C41T C45T H45C 109.5 . . ?
H45A C45T H45C 109.5 . . ?
H45B C45T H45C 109.5 . . ?
C41T C46T H46A 109.5 . . ?
C41T C46T H46B 109.5 . . ?
H46A C46T H46B 109.5 . . ?
C41T C46T H46C 109.5 . . ?
H46A C46T H46C 109.5 . . ?
H46B C46T H46C 109.5 . . ?
C41T C47T H47A 109.5 . . ?
C41T C47T H47B 109.5 . . ?
H47A C47T H47B 109.5 . . ?
C41T C47T H47C 109.5 . . ?
H47A C47T H47C 109.5 . . ?
H47B C47T H47C 109.5 . . ?
C51T S5A Ag5 113.2(6) . . ?
C51T S5A Ag16 115.2(6) . . ?
Ag5 S5A Ag16 127.2(3) . . ?
C51T S5A Ag8 105.6(5) . . ?
Ag5 S5A Ag8 78.2(3) . . ?
Ag16 S5A Ag8 69.9(2) . . ?
C52T C51T C53T 109.8(14) . . ?
C52T C51T C54T 110.5(17) . . ?
C53T C51T C54T 113.9(18) . . ?
C52T C51T S5A 109.7(9) . . ?
C53T C51T S5A 108.5(10) . . ?
C54T C51T S5A 104.3(10) . . ?
C51T C52T H52A 109.5 . . ?
C51T C52T H52B 109.5 . . ?
H52A C52T H52B 109.5 . . ?
C51T C52T H52C 109.5 . . ?
H52A C52T H52C 109.5 . . ?
H52B C52T H52C 109.5 . . ?
C51T C53T H53A 109.5 . . ?
C51T C53T H53B 109.5 . . ?
H53A C53T H53B 109.5 . . ?
C51T C53T H53C 109.5 . . ?
H53A C53T H53C 109.5 . . ?
H53B C53T H53C 109.5 . . ?
C51T C54T H54A 109.5 . . ?
C51T C54T H54B 109.5 . . ?
H54A C54T H54B 109.5 . . ?
C51T C54T H54C 109.5 . . ?
H54A C54T H54C 109.5 . . ?
H54B C54T H54C 109.5 . . ?
C55T S5B Ag8 112.5(11) . . ?
C55T S5B Ag5 113.9(14) . . ?
Ag8 S5B Ag5 87.0(6) . . ?
C55T S5B Ag16 118.7(14) . . ?
Ag8 S5B Ag16 74.0(6) . . ?
Ag5 S5B Ag16 127.4(8) . . ?
C58T C55T C57T 108(3) . . ?
C58T C55T C56T 106(4) . . ?
C57T C55T C56T 113(4) . . ?
C58T C55T S5B 110(2) . . ?
C57T C55T S5B 109(2) . . ?
C56T C55T S5B 111(2) . . ?
C55T C56T H56A 109.5 . . ?
C55T C56T H56B 109.5 . . ?
H56A C56T H56B 109.5 . . ?
C55T C56T H56C 109.5 . . ?
H56A C56T H56C 109.5 . . ?
H56B C56T H56C 109.5 . . ?
C55T C57T H57A 109.5 . . ?
C55T C57T H57B 109.5 . . ?
H57A C57T H57B 109.5 . . ?
C55T C57T H57C 109.5 . . ?
H57A C57T H57C 109.5 . . ?
H57B C57T H57C 109.5 . . ?
C55T C58T H58A 109.5 . . ?
C55T C58T H58B 109.5 . . ?
H58A C58T H58B 109.5 . . ?
C55T C58T H58C 109.5 . . ?
H58A C58T H58C 109.5 . . ?
H58B C58T H58C 109.5 . . ?
C61T S6 Ag5 116.5(2) . . ?
C61T S6 Ag11 115.8(2) . . ?
Ag5 S6 Ag11 127.22(7) . . ?
C61T S6 Ag6 113.5(3) . . ?
Ag5 S6 Ag6 82.39(6) . . ?
Ag11 S6 Ag6 83.87(6) . . ?
C61T S6 Ag10 112.2(3) . . ?
Ag5 S6 Ag10 79.84(6) . . ?
Ag11 S6 Ag10 74.44(5) . . ?
Ag6 S6 Ag10 134.32(7) . . ?
C64T C61T C62T 111.5(7) . . ?
C64T C61T C63T 112.6(7) . . ?
C62T C61T C63T 108.7(7) . . ?
C64T C61T S6 109.0(5) . . ?
C62T C61T S6 107.8(5) . . ?
C63T C61T S6 107.1(5) . . ?
C61T C62T H62A 109.5 . . ?
C61T C62T H62B 109.5 . . ?
H62A C62T H62B 109.5 . . ?
C61T C62T H62C 109.5 . . ?
H62A C62T H62C 109.5 . . ?
H62B C62T H62C 109.5 . . ?
C61T C63T H63A 109.5 . . ?
C61T C63T H63B 109.5 . . ?
H63A C63T H63B 109.5 . . ?
C61T C63T H63C 109.5 . . ?
H63A C63T H63C 109.5 . . ?
H63B C63T H63C 109.5 . . ?
C61T C64T H64A 109.5 . . ?
C61T C64T H64B 109.5 . . ?
H64A C64T H64B 109.5 . . ?
C61T C64T H64C 109.5 . . ?
H64A C64T H64C 109.5 . . ?
H64B C64T H64C 109.5 . . ?
C71T S7 Ag7 113.7(4) . . ?
C75T S7 Ag7 122.7(5) . . ?
C71T S7 Ag6 103.9(4) . . ?
C75T S7 Ag6 116.7(5) . . ?
Ag7 S7 Ag6 80.62(6) . . ?
C71T S7 Ag12 119.7(4) . . ?
C75T S7 Ag12 111.5(5) . . ?
Ag7 S7 Ag12 125.68(7) . . ?
Ag6 S7 Ag12 77.98(6) . . ?
C71T S7 Ag13 119.2(4) . . ?
C75T S7 Ag13 105.0(5) . . ?
Ag7 S7 Ag13 87.54(6) . . ?
Ag6 S7 Ag13 136.42(7) . . ?
Ag12 S7 Ag13 75.49(5) . . ?
C73T C71T C74T 113.1(12) . . ?
C73T C71T C72T 112.5(12) . . ?
C74T C71T C72T 111.3(13) . . ?
C73T C71T S7 104.7(8) . . ?
C74T C71T S7 106.2(8) . . ?
C72T C71T S7 108.5(8) . . ?
C71T C72T H72A 109.5 . . ?
C71T C72T H72B 109.5 . . ?
H72A C72T H72B 109.5 . . ?
C71T C72T H72C 109.5 . . ?
H72A C72T H72C 109.5 . . ?
H72B C72T H72C 109.5 . . ?
C71T C73T H73A 109.5 . . ?
C71T C73T H73B 109.5 . . ?
H73A C73T H73B 109.5 . . ?
C71T C73T H73C 109.5 . . ?
H73A C73T H73C 109.5 . . ?
H73B C73T H73C 109.5 . . ?
C71T C74T H74A 109.5 . . ?
C71T C74T H74B 109.5 . . ?
H74A C74T H74B 109.5 . . ?
C71T C74T H74C 109.5 . . ?
H74A C74T H74C 109.5 . . ?
H74B C74T H74C 109.5 . . ?
C77T C75T C78T 108.2(19) . . ?
C77T C75T C76T 109.3(18) . . ?
C78T C75T C76T 112(2) . . ?
C77T C75T S7 107.3(11) . . ?
C78T C75T S7 109.8(12) . . ?
C76T C75T S7 110.4(11) . . ?
C75T C76T H76A 109.5 . . ?
C75T C76T H76B 109.5 . . ?
H76A C76T H76B 109.5 . . ?
C75T C76T H76C 109.5 . . ?
H76A C76T H76C 109.5 . . ?
H76B C76T H76C 109.5 . . ?
C75T C77T H77A 109.5 . . ?
C75T C77T H77B 109.5 . . ?
H77A C77T H77B 109.5 . . ?
C75T C77T H77C 109.5 . . ?
H77A C77T H77C 109.5 . . ?
H77B C77T H77C 109.5 . . ?
C75T C78T H78A 109.5 . . ?
C75T C78T H78B 109.5 . . ?
H78A C78T H78B 109.5 . . ?
C75T C78T H78C 109.5 . . ?
H78A C78T H78C 109.5 . . ?
H78B C78T H78C 109.5 . . ?
C81T S8 Ag7 114.8(3) . . ?
C81T S8 Ag8 109.7(3) . . ?
Ag7 S8 Ag8 86.12(6) . . ?
C81T S8 Ag15 113.2(3) . . ?
Ag7 S8 Ag15 131.99(9) . . ?
Ag8 S8 Ag15 79.13(7) . . ?
C86T C81T C87T 117.2(14) . . ?
C86T C81T C85T 111.6(11) . . ?
C87T C81T C85T 106.9(14) . . ?
C84T C81T C82T 114(3) . . ?
C84T C81T C83T 109(3) . . ?
C82T C81T C83T 101(3) . . ?
C86T C81T S8 106.8(8) . . ?
C84T C81T S8 114.9(15) . . ?
C87T C81T S8 107.8(8) . . ?
C85T C81T S8 106.0(8) . . ?
C82T C81T S8 106.6(17) . . ?
C83T C81T S8 109.9(15) . . ?
C81T C82T H82A 109.5 . . ?
C81T C82T H82B 109.5 . . ?
H82A C82T H82B 109.5 . . ?
C81T C82T H82C 109.5 . . ?
H82A C82T H82C 109.5 . . ?
H82B C82T H82C 109.5 . . ?
C81T C83T H83A 109.5 . . ?
C81T C83T H83B 109.5 . . ?
H83A C83T H83B 109.5 . . ?
C81T C83T H83C 109.5 . . ?
H83A C83T H83C 109.5 . . ?
H83B C83T H83C 109.5 . . ?
C81T C84T H84A 109.5 . . ?
C81T C84T H84B 109.5 . . ?
H84A C84T H84B 109.5 . . ?
C81T C84T H84C 109.5 . . ?
H84A C84T H84C 109.5 . . ?
H84B C84T H84C 109.5 . . ?
C81T C85T H85A 109.5 . . ?
C81T C85T H85B 109.5 . . ?
H85A C85T H85B 109.5 . . ?
C81T C85T H85C 109.5 . . ?
H85A C85T H85C 109.5 . . ?
H85B C85T H85C 109.5 . . ?
C81T C86T H86A 109.5 . . ?
C81T C86T H86B 109.5 . . ?
H86A C86T H86B 109.5 . . ?
C81T C86T H86C 109.5 . . ?
H86A C86T H86C 109.5 . . ?
H86B C86T H86C 109.5 . . ?
C81T C87T H87A 109.5 . . ?
C81T C87T H87B 109.5 . . ?
H87A C87T H87B 109.5 . . ?
C81T C87T H87C 109.5 . . ?
H87A C87T H87C 109.5 . . ?
H87B C87T H87C 109.5 . . ?
N2A N1A C1A 75(3) 2_665 . ?
N2A N1A C5A 128(3) 2_665 . ?
C1A N1A C5A 119.1(18) . . ?
N2A N1A Ag16 68(3) 2_665 . ?
C1A N1A Ag16 118.8(11) . . ?
C5A N1A Ag16 122.0(11) . . ?
N1A C1A C2A 121.7(19) . . ?
N1A C1A H1A 119.2 . . ?
C2A C1A H1A 119.2 . . ?
C1A C2A C3A 122.4(18) . . ?
C1A C2A H2A 118.8 . . ?
C3A C2A H2A 118.8 . . ?
C4A C3A C2A 112.8(18) . . ?
C4A C3A C8A 124.8(13) . . ?
C2A C3A C8A 122.1(12) . . ?
C5A C4A C3A 124(2) . . ?
C5A C4A H4A 118.2 . . ?
C3A C4A H4A 118.2 . . ?
N1A C5A C4A 120.1(19) . . ?
N1A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A N2A C10A 114.7(18) . . ?
C6A N2A Ag16 127.4(11) . 2_665 ?
C10A N2A Ag16 117.9(11) . 2_665 ?
N2A C6A C7A 123.2(19) . . ?
N2A C6A H6A 118.4 . . ?
C7A C6A H6A 118.4 . . ?
C6A C7A C8A 121.9(18) . . ?
C6A C7A H7A 119.0 . . ?
C8A C7A H7A 119.0 . . ?
C7A C8A C9A 115.1(18) . . ?
C7A C8A C3A 121.0(13) . . ?
C9A C8A C3A 123.7(13) . . ?
C10A C9A C8A 119(2) . . ?
C10A C9A H9A 120.6 . . ?
C8A C9A H9A 120.6 . . ?
N2A C10A C9A 126(2) . . ?
N2A C10A H10A 116.9 . . ?
C9A C10A H10A 116.9 . . ?
C5B N1B C1B 117.9(6) . . ?
C5B N1B Ag13 120.1(5) . . ?
C1B N1B Ag13 120.2(6) . . ?
N1B C1B C2B 122.3(8) . . ?
N1B C1B H1B 118.9 . . ?
C2B C1B H1B 118.9 . . ?
C1B C2B C3B 119.7(7) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B H2B 120.1 . . ?
C4B C3B C2B 118.0(7) . . ?
C4B C3B C8B 120.7(7) . . ?
C2B C3B C8B 121.3(7) . . ?
C3B C4B C5B 118.9(8) . . ?
C3B C4B H4B 120.6 . . ?
C5B C4B H4B 120.6 . . ?
N1B C5B C4B 123.2(7) . . ?
N1B C5B H5B 118.4 . . ?
C4B C5B H5B 118.4 . . ?
N2B C6B C7B 123.8(7) . . ?
N2B C6B H6B 118.1 . . ?
C7B C6B H6B 118.1 . . ?
C8B C7B C6B 119.4(7) . . ?
C8B C7B H7B 120.3 . . ?
C6B C7B H7B 120.3 . . ?
C7B C8B C9B 117.7(7) . . ?
C7B C8B C3B 121.5(7) . . ?
C9B C8B C3B 120.8(7) . . ?
C10B C9B C8B 118.8(7) . . ?
C10B C9B H9B 120.6 . . ?
C8B C9B H9B 120.6 . . ?
N2B C10B C9B 123.7(7) . . ?
N2B C10B H10B 118.2 . . ?
C9B C10B H10B 118.2 . . ?
C6B N2B C10B 116.5(7) . . ?
C6B N2B Ag15 119.8(5) . 2_656 ?
C10B N2B Ag15 122.3(5) . 2_656 ?
C1C N1C C5C 119.6(11) . . ?
C9C N1C C6C 116.9(11) . . ?
C1C N1C Ag10 117.9(9) . . ?
C5C N1C Ag10 122.4(11) . . ?
C9C N1C Ag10 122.9(10) . . ?
C6C N1C Ag10 120.2(10) . . ?
N1C C1C C2C 121.2(18) . . ?
N1C C1C H1C 119.4 . . ?
C2C C1C H1C 119.4 . . ?
C1C C2C C3C 120.4(18) . . ?
C1C C2C H2C 119.8 . . ?
C3C C2C H2C 119.8 . . ?
C8C C3C C7C 119.5(11) . . ?
C4C C3C C2C 116.9(11) . . ?
C8C C3C C3C 121.4(11) . 2_575 ?
C4C C3C C3C 121.1(12) . 2_575 ?
C7C C3C C3C 119.1(11) . 2_575 ?
C2C C3C C3C 122.0(12) . 2_575 ?
C5C C4C C3C 120.1(19) . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
N1C C5C C4C 122(2) . . ?
N1C C5C H5C 119.1 . . ?
C4C C5C H5C 119.1 . . ?
N1C C6C C7C 125.6(18) . . ?
N1C C6C H6C 117.2 . . ?
C7C C6C H6C 117.2 . . ?
C6C C7C C3C 116.1(17) . . ?
C6C C7C H7C 122.0 . . ?
C3C C7C H7C 122.0 . . ?
C9C C8C C3C 119.6(18) . . ?
C9C C8C H8C 120.2 . . ?
C3C C8C H8C 120.2 . . ?
N1C C9C C8C 122.4(19) . . ?
N1C C9C H9C 118.8 . . ?
C8C C9C H9C 118.8 . . ?
C1F1 O1F1 Ag2 116.5(13) . . ?
C1F1 O2F1 Ag3 107.7(8) . . ?
O1F1 C1F1 O2F1 123.0(14) . . ?
O1F1 C1F1 C2F1 119.8(12) . . ?
O2F1 C1F1 C2F1 115.4(10) . . ?
F5F1 C2F1 F2F1 115(2) . . ?
F5F1 C2F1 F3F1 41.7(13) . . ?
F2F1 C2F1 F3F1 109.8(13) . . ?
F5F1 C2F1 F6F1 108.6(14) . . ?
F2F1 C2F1 F6F1 32.3(14) . . ?
F3F1 C2F1 F6F1 128.0(19) . . ?
F5F1 C2F1 F4F1 104.4(13) . . ?
F2F1 C2F1 F4F1 66.0(15) . . ?
F3F1 C2F1 F4F1 66.0(14) . . ?
F6F1 C2F1 F4F1 98.2(12) . . ?
F5F1 C2F1 F1F1 60.0(14) . . ?
F2F1 C2F1 F1F1 106.4(13) . . ?
F3F1 C2F1 F1F1 101.3(11) . . ?
F6F1 C2F1 F1F1 76.3(14) . . ?
F4F1 C2F1 F1F1 159.3(16) . . ?
F5F1 C2F1 C1F1 124.4(16) . . ?
F2F1 C2F1 C1F1 120.9(17) . . ?
F3F1 C2F1 C1F1 114.7(11) . . ?
F6F1 C2F1 C1F1 116.7(17) . . ?
F4F1 C2F1 C1F1 99.3(16) . . ?
F1F1 C2F1 C1F1 100.9(14) . . ?
C3F1 O3F1 Ag1B 108.3(15) . . ?
C3F1 O4F1 Ag3 168(2) . . ?
C3F1 O4F1 Ag2 106(2) . . ?
Ag3 O4F1 Ag2 74.5(7) . . ?
O4F1 C3F1 O3F1 120(2) . . ?
O4F1 C3F1 C4F1 117(2) . . ?
O3F1 C3F1 C4F1 112.0(19) . . ?
F7F1 C4F1 F8F1 108.0(13) . . ?
F7F1 C4F1 F9F1 107.8(14) . . ?
F8F1 C4F1 F9F1 108.5(14) . . ?
F7F1 C4F1 C3F1 116.8(15) . . ?
F8F1 C4F1 C3F1 105.4(17) . . ?
F9F1 C4F1 C3F1 110(2) . . ?
C1F2 O1F2 Ag10 128.7(5) . . ?
C1F2 O2F2 Ag11 117.6(5) . . ?
O2F2 C1F2 O1F2 131.3(7) . . ?
O2F2 C1F2 C2F2 114.5(6) . . ?
O1F2 C1F2 C2F2 114.2(6) . . ?
F3F2 C2F2 F1F2 113.2(10) . . ?
F6F2 C2F2 F4F2 111.3(12) . . ?
F3F2 C2F2 F2F2 105.6(9) . . ?
F1F2 C2F2 F2F2 101.7(9) . . ?
F6F2 C2F2 F5F2 103.6(11) . . ?
F4F2 C2F2 F5F2 101.9(10) . . ?
F3F2 C2F2 C1F2 111.8(8) . . ?
F6F2 C2F2 C1F2 115.0(11) . . ?
F1F2 C2F2 C1F2 111.2(8) . . ?
F4F2 C2F2 C1F2 110.1(9) . . ?
F2F2 C2F2 C1F2 112.9(7) . . ?
F5F2 C2F2 C1F2 114.0(8) . . ?
C1F3 O1F3 Ag12 114.2(5) . . ?
C1F3 O2F3 Ag13 128.7(6) . . ?
O1F3 C1F3 O2F3 131.1(8) . . ?
O1F3 C1F3 C2F3 104.4(9) . . ?
O2F3 C1F3 C2F3 124.1(9) . . ?
O1F3 C1F3 C3F3 123.3(10) . . ?
O2F3 C1F3 C3F3 104.9(10) . . ?
F1F3 C2F3 F3F3 104.6(11) . . ?
F1F3 C2F3 F2F3 105.4(13) . . ?
F3F3 C2F3 F2F3 106.2(13) . . ?
F1F3 C2F3 C1F3 114.2(13) . . ?
F3F3 C2F3 C1F3 116.0(12) . . ?
F2F3 C2F3 C1F3 109.5(15) . . ?
F6F3 C3F3 F5F3 104.7(13) . . ?
F6F3 C3F3 F4F3 101.6(11) . . ?
F5F3 C3F3 F4F3 106.4(13) . . ?
F6F3 C3F3 C1F3 117.2(12) . . ?
F5F3 C3F3 C1F3 110.8(14) . . ?
F4F3 C3F3 C1F3 114.9(14) . . ?
C1F4 O1F4 Ag15 115.9(4) . . ?
C1F4 O2F4 Ag16 122.4(5) . . ?
O2F4 C1F4 O1F4 131.4(7) . . ?
O2F4 C1F4 C2F4 113.6(6) . . ?
O1F4 C1F4 C2F4 115.0(6) . . ?
F3F4 C2F4 F2F4 109.2(7) . . ?
F3F4 C2F4 F1F4 104.8(6) . . ?
F2F4 C2F4 F1F4 105.3(8) . . ?
F3F4 C2F4 C1F4 113.1(7) . . ?
F2F4 C2F4 C1F4 114.0(6) . . ?
F1F4 C2F4 C1F4 109.8(6) . . ?
C1F6 O1F6 Ag6 107.2(6) . . ?
C1F6 O2F6 Ag8 160.4(17) . . ?
C1F6 O2F6 Ag5 109.0(16) . . ?
Ag8 O2F6 Ag5 63.2(4) . . ?
C1F6 O3F6 Ag5 127.8(14) . . ?
C1F6 O3F6 Ag8 153.5(15) . . ?
Ag5 O3F6 Ag8 67.0(3) . . ?
O2F6 C1F6 O1F6 118.1(15) . . ?
O1F6 C1F6 O3F6 129.2(14) . . ?
O2F6 C1F6 C2F6 125.6(15) . . ?
O1F6 C1F6 C2F6 114.9(8) . . ?
O3F6 C1F6 C2F6 112.4(14) . . ?
F1F6 C2F6 F2F6 109.4(12) . . ?
F4F6 C2F6 F5F6 108.0(11) . . ?
F4F6 C2F6 F6F6 106.6(12) . . ?
F5F6 C2F6 F6F6 103.8(11) . . ?
F1F6 C2F6 F3F6 107.6(11) . . ?
F2F6 C2F6 F3F6 103.9(12) . . ?
F1F6 C2F6 C1F6 108.0(11) . . ?
F4F6 C2F6 C1F6 111.9(13) . . ?
F2F6 C2F6 C1F6 114.4(13) . . ?
F5F6 C2F6 C1F6 111.2(11) . . ?
F6F6 C2F6 C1F6 114.7(12) . . ?
F3F6 C2F6 C1F6 113.3(11) . . ?
C1D1 O1D1 Ag11 111.7(18) . . ?
C1D1 O1D1 Ag12 122(2) . . ?
Ag11 O1D1 Ag12 69.3(7) . . ?
O1D1 C1D1 N1D1 130(2) . . ?
O1D1 C1D1 H1D1 115.0 . . ?
N1D1 C1D1 H1D1 115.0 . . ?
C1D1 N1D1 C2D1 121(2) . . ?
C1D1 N1D1 C3D1 123(2) . . ?
C2D1 N1D1 C3D1 116(2) . . ?
N1D1 C2D1 H2DA 109.5 . . ?
N1D1 C2D1 H2DB 109.5 . . ?
H2DA C2D1 H2DB 109.5 . . ?
N1D1 C2D1 H2DC 109.5 . . ?
H2DA C2D1 H2DC 109.5 . . ?
H2DB C2D1 H2DC 109.5 . . ?
N1D1 C3D1 H3DA 109.5 . . ?
N1D1 C3D1 H3DB 109.5 . . ?
H3DA C3D1 H3DB 109.5 . . ?
N1D1 C3D1 H3DC 109.5 . . ?
H3DA C3D1 H3DC 109.5 . . ?
H3DB C3D1 H3DC 109.5 . . ?
C4D1 O2D1 Ag12 109.8(19) . . ?
C4D1 O2D1 Ag11 150(2) . . ?
Ag12 O2D1 Ag11 69.0(6) . . ?
O2D1 C4D1 N2D1 131(2) . . ?
O2D1 C4D1 H4D1 114.6 . . ?
N2D1 C4D1 H4D1 114.6 . . ?
C4D1 N2D1 C6D1 122.6(19) . . ?
C4D1 N2D1 C5D1 121(2) . . ?
C6D1 N2D1 C5D1 115.9(18) . . ?
N2D1 C5D1 H5DA 109.5 . . ?
N2D1 C5D1 H5DB 109.5 . . ?
H5DA C5D1 H5DB 109.5 . . ?
N2D1 C5D1 H5DC 109.5 . . ?
H5DA C5D1 H5DC 109.5 . . ?
H5DB C5D1 H5DC 109.5 . . ?
N2D1 C6D1 H6DA 109.5 . . ?
N2D1 C6D1 H6DB 109.5 . . ?
H6DA C6D1 H6DB 109.5 . . ?
N2D1 C6D1 H6DC 109.5 . . ?
H6DA C6D1 H6DC 109.5 . . ?
H6DB C6D1 H6DC 109.5 . . ?
O1D2 C1D2 N2D2 117.7(14) . . ?
O1D2 C1D2 N1D2 129.1(14) . . ?
O1D2 C1D2 H1DA 121.1 . . ?
N2D2 C1D2 H1DA 121.1 . . ?
O1D2 C1D2 H1D2 115.5 . . ?
N1D2 C1D2 H1D2 115.5 . . ?
C1D2 N1D2 C3D2 121.7(14) . . ?
C1D2 N1D2 C2D2 120.1(15) . . ?
C3D2 N1D2 C2D2 118.2(19) . . ?
N1D2 C2D2 H2DD 109.5 . . ?
N1D2 C2D2 H2DE 109.5 . . ?
H2DD C2D2 H2DE 109.5 . . ?
N1D2 C2D2 H2DF 109.5 . . ?
H2DD C2D2 H2DF 109.5 . . ?
H2DE C2D2 H2DF 109.5 . . ?
N1D2 C3D2 H3DD 109.5 . . ?
N1D2 C3D2 H3DE 109.5 . . ?
H3DD C3D2 H3DE 109.5 . . ?
N1D2 C3D2 H3DF 109.5 . . ?
H3DD C3D2 H3DF 109.5 . . ?
H3DE C3D2 H3DF 109.5 . . ?
C1D2 N2D2 C5D2 121.3(16) . . ?
C1D2 N2D2 C4D2 118.3(15) . . ?
C5D2 N2D2 C4D2 120(2) . . ?
N2D2 C4D2 H4DA 109.5 . . ?
N2D2 C4D2 H4DB 109.5 . . ?
H4DA C4D2 H4DB 109.5 . . ?
N2D2 C4D2 H4DC 109.5 . . ?
H4DA C4D2 H4DC 109.5 . . ?
H4DB C4D2 H4DC 109.5 . . ?
N2D2 C5D2 H5DD 109.5 . . ?
N2D2 C5D2 H5DE 109.5 . . ?
H5DD C5D2 H5DE 109.5 . . ?
N2D2 C5D2 H5DF 109.5 . . ?
H5DD C5D2 H5DF 109.5 . . ?
H5DE C5D2 H5DF 109.5 . . ?
O1D3 C1D3 N1D3 114.3(15) . . ?
O1D3 C1D3 N2D3 138.5(16) . . ?
O1D3 C1D3 H1D3 122.8 . . ?
N1D3 C1D3 H1D3 122.8 . . ?
O1D3 C1D3 H1DB 110.7 . . ?
N2D3 C1D3 H1DB 110.7 . . ?
C1D3 N1D3 C3D3 120.9(17) . . ?
C1D3 N1D3 C2D3 120.8(16) . . ?
C3D3 N1D3 C2D3 118(2) . . ?
N1D3 C2D3 H2DG 109.5 . . ?
N1D3 C2D3 H2DH 109.5 . . ?
H2DG C2D3 H2DH 109.5 . . ?
N1D3 C2D3 H2DI 109.5 . . ?
H2DG C2D3 H2DI 109.5 . . ?
H2DH C2D3 H2DI 109.5 . . ?
N1D3 C3D3 H3DG 109.5 . . ?
N1D3 C3D3 H3DH 109.5 . . ?
H3DG C3D3 H3DH 109.5 . . ?
N1D3 C3D3 H3DI 109.5 . . ?
H3DG C3D3 H3DI 109.5 . . ?
H3DH C3D3 H3DI 109.5 . . ?
C1D3 N2D3 C5D3 119.7(16) . . ?
C1D3 N2D3 C4D3 121.5(17) . . ?
C5D3 N2D3 C4D3 119(2) . . ?
N2D3 C4D3 H4DD 109.5 . . ?
N2D3 C4D3 H4DE 109.5 . . ?
H4DD C4D3 H4DE 109.5 . . ?
N2D3 C4D3 H4DF 109.5 . . ?
H4DD C4D3 H4DF 109.5 . . ?
H4DE C4D3 H4DF 109.5 . . ?
N2D3 C5D3 H5DG 109.5 . . ?
N2D3 C5D3 H5DH 109.5 . . ?
H5DG C5D3 H5DH 109.5 . . ?
N2D3 C5D3 H5DI 109.5 . . ?
H5DG C5D3 H5DI 109.5 . . ?
H5DH C5D3 H5DI 109.5 . . ?
 
_refine_diff_density_max    4.613
_refine_diff_density_min   -2.477
_refine_diff_density_rms    0.139

# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.016  0.259  0.000       836       215 ' '
   2  0.060  0.060  0.471        14         2 ' '
   3  0.940  0.940  0.529        14         2 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?

# start Validation Reply Form
_vrf_PLAT910_Ag14_2D
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: These reflexes were probably omitted due to overflow.
;
_vrf_DIFMX02_Ag14_2D
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: The maximum residual density peak of 4.61 is located 0.89 A
 from AG7. Ag is the heaviest element in the structure.
;
_vrf_PLAT097_Ag14_2D
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.61 eA-3  
RESPONSE: It is located 0.89 A from AG7. Ag is the heaviest element
 in the structure.
;
_vrf_PLAT220_Ag14_2D
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio 
RESPONSE: There is significant disorder of CF3COO and DMF moieties
 in the structure.
;
_vrf_PLAT241_Ag14_2D
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Ag7 Check 
RESPONSE: Ag7 thermal ellipsoid is elongated due to disorder of
 trifluoroacetate anion 6. Significant thermal parameters of O1F3
 and O2F3 by are also caused by disorder.
;
_vrf_PLAT242_Ag14_2D
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cl1 Check 
RESPONSE: Cl atom is well ordered, it is located in the center of
 Ag14-cluster. C11T, C31T, C41T and C81T are the pivot atoms of the tBu-groups.
 C1F3 is the carbon atom of a carboxylate group where larger thermal
 parameters are observed for the oxygen atoms (O1F3 and O2F3).
;
_vrf_PLAT260_Ag14_2D
;
PROBLEM: Large Average Ueq of Residue Including      Ag1A      0.083 Check 
RESPONSE: Ag1A occupancy factor was refined. O1D2 and O1D3 are oxygen
 atoms of disordered DMF molecules common for two parts of the disorder.
;
_vrf_PLAT342_Ag14_2D
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01277 Ang.  
RESPONSE: This alert is caused by significant disorder of DMF molecules and
 trifluoroacetate anions in the structure.
;
_vrf_PLAT906_Ag14_2D
;
PROBLEM: Large K Value in the Analysis of Variance ......      4.177 Check 
RESPONSE: It is observed just for the weakest reflexes at the hight
 angle since the integration program usually slightly underestimates
 the background.
;
_vrf_PLAT911_Ag14_2D
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        113 Report
RESPONSE: These reflexes were probably omitted  due to bad statistics.
;
_vrf_PLAT913_Ag14_2D
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....         15 Note  
RESPONSE: These reflexes were probably omitted by integration software due
 to the overflow.
;
_vrf_PLAT977_Ag14_2D
;
PROBLEM: Check Negative Difference Density on H6C              -0.31 eA-3  
RESPONSE: This H-atom was placed in the calculated position with AFIX 43.
;
_vrf_PLAT978_Ag14_2D
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Info  
RESPONSE: It is hard to answer what is the reason in this case. It can be
 inappropriate absorption correction because the crystal was larger than
 the beam or due to lack of some the strongest reflexes due to overflow.
;
# end Validation Reply Form





