# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1-B
_database_code_depnum_ccdc_archive 'CCDC 1449683'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_vrf_PLAT375_1-B                 
;
PROBLEM: Strange C-O-H Geometry (C-O  >   1.45 Ang) .....       O123 Check 
RESPONSE: Ethanol molecule with unresolved disorder.
;
_shelxl_version_number           2014/6
_chemical_name_common            
;
n-Ag2[C-ethyl tetramethoxy resorcinarene bis-thiacrown][trifluoroacetate]2 dichloromethane ethanol solvate hydrate
;
_chemical_name_systematic        
'n-Ag2[C-ethyl tetramethoxy resorcinarene bis-thiacrown][trifluoroacetate]2 dichloromethane ethanol solvate hydrate'
_chemical_formula_moiety         
'C120 H152 Ag4 F12 O24 S12, 5(C2 H6 O), 3(C H2 Cl2), 4(O)'
_chemical_formula_sum            'C135 H202 Ag4 Cl6 F12 O34 S12'
_chemical_formula_weight         3625.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.1183(3)
_cell_length_b                   19.5986(4)
_cell_length_c                   24.7135(5)
_cell_angle_alpha                75.3850(7)
_cell_angle_beta                 83.6250(6)
_cell_angle_gamma                74.0640(11)
_cell_volume                     8157.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16975
_cell_measurement_temperature    173
_cell_measurement_theta_max      23.225
_cell_measurement_theta_min      1.787
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Majewski, Borek & Minor,2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3748
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.875
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40597
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        24.000
_diffrn_reflns_theta_max         23.225
_diffrn_reflns_theta_min         1.787
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16975
_reflns_number_total             22433
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1910
_refine_ls_number_reflns         22433
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0952
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1239P)²+84.0671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2636
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 F11-C64 = F12-C64 = F10-C64
 1.39 with sigma of 0.02
 F12B-C64 = F10B-C64
 1.39 with sigma of 0.02
 F11B-C64
 1.39 with sigma of 0.02
 F11B-F12B
 2.27 with sigma of 0.02
 F12-F11
 2.27 with sigma of 0.02
 F10-F11
 2.27 with sigma of 0.02
 F3-C58 = F2-C58 = F1-C58
 1.39 with sigma of 0.02
 F2-F1
 2.27 with sigma of 0.02
 F3-F1
 2.27 with sigma of 0.02
 F9-C62 = F8-C62 = F7-C62
 1.39 with sigma of 0.02
 F6-C60 = F4-C60 = F5-C60
 1.39 with sigma of 0.02
 F6-F4
 2.27 with sigma of 0.02
 F5-F4
 2.27 with sigma of 0.02
 F8B-C62 = F9B-C62 = F7B-C62
 1.39 with sigma of 0.02
 F7-F8
 2.27 with sigma of 0.02
 F8-F9
 2.27 with sigma of 0.02
 F7B-F8B
 2.27 with sigma of 0.02
 F8B-F9B
 2.27 with sigma of 0.02
 Cl1-C112 = Cl2-C112
 1.79 with sigma of 0.02
 Cl4-C115 = Cl3-C115
 1.79 with sigma of 0.02
 Cl6-C118 = Cl5-C118
 1.79 with sigma of 0.02
 O100-C101
 1.43 with sigma of 0.02
 C102-C101
 1.54 with sigma of 0.02
 C105-C104
 1.54 with sigma of 0.02
 O103-C104
 1.43 with sigma of 0.02
 C111-C110
 1.54 with sigma of 0.02
 O109-C110
 1.43 with sigma of 0.02
 O123-C122
 1.43 with sigma of 0.02
 C121-C122
 1.54 with sigma of 0.02
 O123-C121
 2.2 with sigma of 0.02
 Ag3-S2A \\sim Ag3-S2B
 with sigma of 0.02
 S2A-C37A \\sim S2B-C37A
 with sigma of 0.02
3. Rigid bond restraints
 F12, F10, F11, F11B, F12B, F10B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F2, F1, F3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F5, F6, F4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F7, F7B, F8, F8B, F9, F9B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl4, Cl3, C115
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, C112, Cl1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl6, C118, Cl5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O103, C104, C105
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O109, C110, C111
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C122, O123
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O123, C122, C121
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F12 \\sim F10B \\sim F11 \\sim F12B \\sim F11B \\sim F10: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
F3 \\sim F1 \\sim F2: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
F5 \\sim F6 \\sim F4: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
F7 \\sim F7B \\sim F8 \\sim F8B \\sim F9 \\sim F9B: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
Cl4 \\sim C115 \\sim Cl3: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Cl2 \\sim C112 \\sim Cl1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Cl6 \\sim C118 \\sim Cl5: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C105 \\sim C104 \\sim O103: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C111 \\sim C110 \\sim O109: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C122 \\sim O123: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O123 \\sim C122 \\sim C121: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(Ag2B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O127) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O125) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O125) \\sim Ueq, Uanis(O12B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Ag3) \\sim Ueq, Uanis(Ag3B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Ag4) = Uanis(Ag4B)
Uanis(O125) = Uanis(O12B)
5. Others
 Fixed Sof: H36C(0.75) H36D(0.75) H36E(0.25) H36F(0.25) H37C(0.75) H37D(0.75)
 H37E(0.25) H37F(0.25) Ag2B(0.1) Ag3B(0.25) Ag4B(0.1) S2B(0.25) F7B(0.25)
 F8B(0.25) F9B(0.25) Ag4(0.9) F10B(0.4) F11B(0.4) F12B(0.4) F11(0.6) S2A(0.75)
 Ag2(0.9) F10(0.6) Ag3(0.75) F12(0.6) F7(0.75) F8(0.75) F9(0.75) O125(0.5)
 O12B(0.5)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28), C7A(H7A), C14A(H14A), C21A(H21A),
 C28A(H28A)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C51(H51A,H51B), C53(H53A,
 H53B), C55(H55A,H55B), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D),
 C36A(H36C,H36D), C36A(H36E,H36F), C37A(H37C,H37D), C37A(H37E,H37F), C38A(H38C,
 H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,H42D),
 C43A(H43C,H43D), C44A(H44C,H44D), C45A(H45C,H45D), C46A(H46C,H46D), C47A(H47C,
 H47D), C48A(H48C,H48D), C49A(H49C,H49D), C51A(H51C,H51D), C53A(H53C,H53D),
 C55A(H55C,H55D), C122(H12E,H12F), C107(H10A,H10B), C101(H10F,H10G), C104(H10K,
 H10L), C110(H11A,H11B), C115(H11F,H11G), C112(H11H,H11I), C118(H11J,H11K)
6.c Me refined with riding coordinates:
 C121(H12B,H12C,H12D)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26),
 C2A(H2A), C5A(H5A), C9A(H9A), C12A(H12A), C16A(H16A), C19A(H19A), C23A(H23A),
 C26A(H26A)
6.e Tetrahedral OH refined with riding coordinates:
 O123(H123), O106(H106), O100(H100)
6.f Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F),
 C32A(H32D,H32E,H32F), C50A(H50D,H50E,H50F), C52A(H52D,H52E,H52F), C54A(H54D,
 H54E,H54F), C56A(H56D,H56E,H56F), C108(H10C,H10D,H10E), C102(H10H,H10I,H10J),
 C105(H10M,H10N,H10O), C111(H11C,H11D,H11E)
6.g Idealised tetrahedral OH refined as rotating group:
 O103(H103), O109(H109)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.01180(5) 1.37186(4) -0.05659(3) 0.0384(2) Uani 1 1 d . . . . .
S1 S 1.11796(16) 1.27359(14) -0.00109(12) 0.0449(7) Uani 1 1 d . . . . .
S2 S 0.94253(16) 1.38557(14) 0.04070(11) 0.0385(6) Uani 1 1 d . . . . .
S3 S 0.96020(14) 1.53484(13) 0.14413(10) 0.0317(6) Uani 1 1 d . . . . .
S4 S 0.71133(17) 0.98648(15) 0.17731(12) 0.0452(7) Uani 1 1 d . . . . .
S5 S 0.81499(16) 0.81085(15) 0.24312(13) 0.0476(7) Uani 1 1 d . . . . .
S6 S 0.95426(18) 0.63872(16) 0.26250(17) 0.0610(9) Uani 1 1 d . . . . .
F1 F 0.8683(10) 1.2918(12) -0.1816(5) 0.271(13) Uani 1 1 d D U . . .
F2 F 0.7805(6) 1.3171(7) -0.1162(7) 0.171(7) Uani 1 1 d D U . . .
F3 F 0.8463(7) 1.2113(5) -0.1073(6) 0.144(5) Uani 1 1 d D U . . .
F4 F 0.6383(8) 0.9338(6) -0.0060(5) 0.158(6) Uani 1 1 d D U . . .
F5 F 0.5684(7) 0.8716(10) 0.0525(5) 0.194(8) Uani 1 1 d D U . . .
F6 F 0.6697(8) 0.8159(6) 0.0126(5) 0.138(5) Uani 1 1 d D U . . .
O1 O 1.1286(7) 1.1303(4) 0.1041(4) 0.076(3) Uani 1 1 d . . . . .
O2 O 1.0140(4) 0.9271(4) 0.1576(3) 0.050(2) Uani 1 1 d . . . . .
O3 O 1.0242(4) 1.3828(3) 0.2379(3) 0.0336(16) Uani 1 1 d . . . . .
O4 O 1.2535(4) 1.2224(4) 0.1726(3) 0.0458(19) Uani 1 1 d . . . . .
O5 O 0.7760(5) 1.0801(4) 0.2802(3) 0.057(2) Uani 1 1 d . . . . .
O6 O 0.8732(4) 1.2915(3) 0.1982(3) 0.0357(16) Uani 1 1 d . . . . .
O7 O 0.9932(4) 0.7775(4) 0.3004(3) 0.049(2) Uani 1 1 d . . . . .
O8 O 0.7977(4) 0.9231(4) 0.4048(4) 0.052(2) Uani 1 1 d . . . . .
O9 O 0.9019(5) 1.3627(5) -0.0991(4) 0.063(2) Uani 1 1 d . . . . .
O10 O 0.9650(7) 1.2437(6) -0.0752(5) 0.091(3) Uani 1 1 d . . . . .
O11 O 0.6728(5) 0.8328(5) 0.1288(4) 0.064(2) Uani 1 1 d . . . . .
O12 O 0.7417(6) 0.9013(6) 0.0700(4) 0.088(3) Uani 1 1 d . . . . .
O13 O 0.5764(7) 0.1251(6) 0.5971(4) 0.087(3) Uani 1 1 d . . . . .
O14 O 0.6266(8) 0.1590(7) 0.5109(5) 0.107(4) Uani 1 1 d . . . . .
C1 C 1.0822(6) 0.9530(5) 0.2228(4) 0.035(2) Uani 1 1 d . . . . .
C2 C 1.1242(5) 0.9988(5) 0.2341(4) 0.033(2) Uani 1 1 d . . . . .
H2 H 1.1416 0.9886 0.2709 0.040 Uiso 1 1 calc R . . . .
C3 C 1.1415(5) 1.0570(5) 0.1954(4) 0.033(2) Uani 1 1 d . . . . .
C4 C 1.1141(6) 1.0715(5) 0.1437(5) 0.044(3) Uani 1 1 d . . . . .
C5 C 1.0700(7) 1.0320(6) 0.1291(5) 0.049(3) Uani 1 1 d . . . . .
H5 H 1.0499 1.0453 0.0929 0.059 Uiso 1 1 calc R . . . .
C6 C 1.0557(6) 0.9715(6) 0.1694(5) 0.043(3) Uani 1 1 d . . . . .
C7 C 1.1928(6) 1.1023(5) 0.2068(5) 0.043(3) Uani 1 1 d . . . . .
H7 H 1.2270 1.1105 0.1725 0.052 Uiso 1 1 calc R . . . .
C8 C 1.1480(5) 1.1783(5) 0.2144(4) 0.034(2) Uani 1 1 d . . . . .
C9 C 1.0755(5) 1.1908(5) 0.2415(4) 0.030(2) Uani 1 1 d . . . . .
H9 H 1.0528 1.1510 0.2541 0.036 Uiso 1 1 calc R . . . .
C10 C 1.0349(5) 1.2575(5) 0.2510(4) 0.029(2) Uani 1 1 d . . . . .
C11 C 1.0679(6) 1.3159(5) 0.2302(4) 0.029(2) Uani 1 1 d . . . . .
C12 C 1.1414(5) 1.3052(5) 0.2027(4) 0.033(2) Uani 1 1 d . . . . .
H12 H 1.1637 1.3452 0.1889 0.039 Uiso 1 1 calc R . . . .
C13 C 1.1809(5) 1.2360(5) 0.1960(4) 0.031(2) Uani 1 1 d . . . . .
C14 C 0.9628(6) 1.2678(5) 0.2880(4) 0.033(2) Uani 1 1 d . . . . .
H14 H 0.9308 1.3182 0.2728 0.040 Uiso 1 1 calc R . . . .
C15 C 0.9153(5) 1.2156(5) 0.2850(4) 0.028(2) Uani 1 1 d . . . . .
C16 C 0.9134(5) 1.1532(5) 0.3267(4) 0.032(2) Uani 1 1 d . . . . .
H16 H 0.9451 1.1414 0.3576 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8678(6) 1.1076(5) 0.3256(4) 0.038(3) Uani 1 1 d . . . . .
C18 C 0.8239(6) 1.1250(5) 0.2809(5) 0.040(3) Uani 1 1 d . . . . .
C19 C 0.8240(6) 1.1854(6) 0.2358(5) 0.042(3) Uani 1 1 d . . . . .
H19 H 0.7938 1.1955 0.2044 0.051 Uiso 1 1 calc R . . . .
C20 C 0.8705(5) 1.2297(5) 0.2396(4) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.8630(6) 1.0403(5) 0.3723(5) 0.046(3) Uani 1 1 d . . . . .
H21 H 0.8070 1.0433 0.3805 0.056 Uiso 1 1 calc R . . . .
C22 C 0.8971(6) 0.9704(5) 0.3526(4) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.9629(6) 0.9602(5) 0.3180(4) 0.034(2) Uani 1 1 d . . . . .
H23 H 0.9858 1.0000 0.3051 0.041 Uiso 1 1 calc R . . . .
C24 C 0.9982(5) 0.8957(5) 0.3007(4) 0.035(2) Uani 1 1 d . . . . .
C25 C 0.9622(6) 0.8398(5) 0.3204(4) 0.035(2) Uani 1 1 d . . . . .
C26 C 0.8948(6) 0.8473(6) 0.3562(5) 0.045(3) Uani 1 1 d . . . . .
H26 H 0.8716 0.8077 0.3692 0.054 Uiso 1 1 calc R . . . .
C27 C 0.8640(6) 0.9109(6) 0.3714(5) 0.042(3) Uani 1 1 d . . . . .
C28 C 1.0708(6) 0.8843(5) 0.2643(4) 0.035(2) Uani 1 1 d . . . . .
H28 H 1.0666 0.8501 0.2415 0.041 Uiso 1 1 calc R . . . .
C29 C 1.0055(8) 0.9299(8) 0.1017(6) 0.065(4) Uani 1 1 d . . . . .
H29A H 1.0559 0.9242 0.0817 0.097 Uiso 1 1 calc GR . . . .
H29B H 0.9714 0.9770 0.0846 0.097 Uiso 1 1 calc GR . . . .
H29C H 0.9832 0.8905 0.0994 0.097 Uiso 1 1 calc GR . . . .
C30 C 1.2924(6) 1.2797(6) 0.1624(5) 0.049(3) Uani 1 1 d . . . . .
H30A H 1.2664 1.3209 0.1335 0.073 Uiso 1 1 calc GR . . . .
H30B H 1.3458 1.2614 0.1497 0.073 Uiso 1 1 calc GR . . . .
H30C H 1.2915 1.2957 0.1970 0.073 Uiso 1 1 calc GR . . . .
C31 C 0.8208(6) 1.3120(5) 0.1543(4) 0.039(3) Uani 1 1 d . . . . .
H31A H 0.8246 1.3590 0.1300 0.059 Uiso 1 1 calc GR . . . .
H31B H 0.7683 1.3163 0.1705 0.059 Uiso 1 1 calc GR . . . .
H31C H 0.8335 1.2748 0.1324 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.7578(8) 0.8678(7) 0.4184(7) 0.084(5) Uani 1 1 d . . . . .
H32A H 0.7562 0.8499 0.3850 0.126 Uiso 1 1 calc GR . . . .
H32B H 0.7053 0.8877 0.4319 0.126 Uiso 1 1 calc GR . . . .
H32C H 0.7843 0.8274 0.4477 0.126 Uiso 1 1 calc GR . . . .
C33 C 1.1509(7) 1.1238(6) 0.0477(5) 0.057(3) Uani 1 1 d . . . . .
H33A H 1.1466 1.0762 0.0433 0.068 Uiso 1 1 calc R . . . .
H33B H 1.2052 1.1257 0.0395 0.068 Uiso 1 1 calc R . . . .
C34 C 1.1003(7) 1.1848(5) 0.0070(5) 0.047(3) Uani 1 1 d . . . . .
H34A H 1.0460 1.1878 0.0196 0.057 Uiso 1 1 calc R . . . .
H34B H 1.1079 1.1725 -0.0301 0.057 Uiso 1 1 calc R . . . .
C35 C 1.0895(7) 1.2937(6) 0.0673(5) 0.049(3) Uani 1 1 d . . . . .
H35A H 1.1186 1.2530 0.0959 0.058 Uiso 1 1 calc R . . . .
H35B H 1.1049 1.3381 0.0682 0.058 Uiso 1 1 calc R . . . .
C36 C 1.0048(7) 1.3053(5) 0.0837(4) 0.043(3) Uani 1 1 d . . . . .
H36A H 0.9971 1.3095 0.1232 0.052 Uiso 1 1 calc R . . . .
H36B H 0.9888 1.2616 0.0817 0.052 Uiso 1 1 calc R . . . .
C37 C 0.9658(6) 1.4575(5) 0.0632(4) 0.034(2) Uani 1 1 d . . . . .
H37A H 1.0223 1.4471 0.0644 0.041 Uiso 1 1 calc R . . . .
H37B H 0.9480 1.5040 0.0354 0.041 Uiso 1 1 calc R . . . .
C38 C 0.9296(6) 1.4666(5) 0.1209(4) 0.036(2) Uani 1 1 d . . . . .
H38A H 0.9443 1.4193 0.1484 0.043 Uiso 1 1 calc R . . . .
H38B H 0.8730 1.4809 0.1192 0.043 Uiso 1 1 calc R . . . .
C39 C 1.0564(6) 1.4855(5) 0.1674(4) 0.034(2) Uani 1 1 d . . . . .
H39A H 1.0802 1.4516 0.1429 0.041 Uiso 1 1 calc R . . . .
H39B H 1.0878 1.5210 0.1626 0.041 Uiso 1 1 calc R . . . .
C40 C 1.0596(6) 1.4425(5) 0.2273(4) 0.037(2) Uani 1 1 d . . . . .
H40A H 1.1141 1.4231 0.2374 0.044 Uiso 1 1 calc R . . . .
H40B H 1.0338 1.4757 0.2519 0.044 Uiso 1 1 calc R . . . .
C41 C 0.7580(10) 1.0752(8) 0.2309(5) 0.080(5) Uani 1 1 d . . . . .
H41A H 0.8054 1.0593 0.2084 0.096 Uiso 1 1 calc R . . . .
H41B H 0.7288 1.1237 0.2103 0.096 Uiso 1 1 calc R . . . .
C42 C 0.7086(8) 1.0195(7) 0.2398(5) 0.058(3) Uani 1 1 d . . . . .
H42A H 0.6548 1.0430 0.2497 0.070 Uiso 1 1 calc R . . . .
H42B H 0.7282 0.9779 0.2713 0.070 Uiso 1 1 calc R . . . .
C43 C 0.8126(6) 0.9457(6) 0.1664(5) 0.053(3) Uani 1 1 d . . . . .
H43A H 0.8191 0.9214 0.1350 0.063 Uiso 1 1 calc R . . . .
H43B H 0.8395 0.9851 0.1550 0.063 Uiso 1 1 calc R . . . .
C44 C 0.8510(7) 0.8914(6) 0.2157(6) 0.055(3) Uani 1 1 d . . . . .
H44A H 0.8471 0.9167 0.2463 0.066 Uiso 1 1 calc R . . . .
H44B H 0.9063 0.8750 0.2053 0.066 Uiso 1 1 calc R . . . .
C45 C 0.8590(7) 0.7575(8) 0.1916(6) 0.060(3) Uani 1 1 d . . . . .
H45A H 0.8294 0.7218 0.1921 0.072 Uiso 1 1 calc R . . . .
H45B H 0.8561 0.7906 0.1539 0.072 Uiso 1 1 calc R . . . .
C46 C 0.9418(8) 0.7174(8) 0.2023(6) 0.073(4) Uani 1 1 d . . . . .
H46A H 0.9692 0.7518 0.2086 0.087 Uiso 1 1 calc R . . . .
H46B H 0.9658 0.7004 0.1685 0.087 Uiso 1 1 calc R . . . .
C47 C 1.0226(6) 0.6509(6) 0.3042(6) 0.057(3) Uani 1 1 d . . . . .
H47A H 1.0437 0.6035 0.3302 0.068 Uiso 1 1 calc R . . . .
H47B H 1.0657 0.6637 0.2790 0.068 Uiso 1 1 calc R . . . .
C48 C 0.9937(7) 0.7073(5) 0.3379(5) 0.051(3) Uani 1 1 d . . . . .
H48A H 0.9412 0.7065 0.3537 0.061 Uiso 1 1 calc R . . . .
H48B H 1.0278 0.6978 0.3691 0.061 Uiso 1 1 calc R . . . .
C49 C 1.2460(6) 1.0634(5) 0.2554(6) 0.048(3) Uani 1 1 d . . . . .
H49A H 1.2723 1.0984 0.2622 0.058 Uiso 1 1 calc R . . . .
H49B H 1.2141 1.0496 0.2895 0.058 Uiso 1 1 calc R . . . .
C50 C 1.3063(7) 0.9959(7) 0.2472(7) 0.072(4) Uani 1 1 d . . . . .
H50A H 1.3335 1.0068 0.2107 0.108 Uiso 1 1 calc GR . . . .
H50B H 1.2816 0.9568 0.2484 0.108 Uiso 1 1 calc GR . . . .
H50C H 1.3430 0.9803 0.2770 0.108 Uiso 1 1 calc GR . . . .
C51 C 0.9820(6) 1.2655(6) 0.3468(5) 0.046(3) Uani 1 1 d . . . . .
H51A H 1.0171 1.2970 0.3445 0.055 Uiso 1 1 calc R . . . .
H51B H 1.0092 1.2149 0.3648 0.055 Uiso 1 1 calc R . . . .
C52 C 0.9110(7) 1.2907(6) 0.3828(5) 0.050(3) Uani 1 1 d . . . . .
H52A H 0.8918 1.3438 0.3712 0.075 Uiso 1 1 calc GR . . . .
H52B H 0.9244 1.2769 0.4222 0.075 Uiso 1 1 calc GR . . . .
H52C H 0.8712 1.2675 0.3783 0.075 Uiso 1 1 calc GR . . . .
C53 C 0.8959(8) 1.0384(6) 0.4277(5) 0.058(3) Uani 1 1 d . . . . .
H53A H 0.8977 0.9903 0.4535 0.070 Uiso 1 1 calc R . . . .
H53B H 0.9494 1.0429 0.4201 0.070 Uiso 1 1 calc R . . . .
C54 C 0.8515(11) 1.0967(7) 0.4564(6) 0.085(5) Uani 1 1 d . . . . .
H54A H 0.8605 1.1437 0.4359 0.127 Uiso 1 1 calc GR . . . .
H54B H 0.8682 1.0853 0.4947 0.127 Uiso 1 1 calc GR . . . .
H54C H 0.7966 1.0994 0.4573 0.127 Uiso 1 1 calc GR . . . .
C55 C 1.1404(6) 0.8443(5) 0.3018(4) 0.036(2) Uani 1 1 d . . . . .
H55A H 1.1515 0.8786 0.3211 0.044 Uiso 1 1 calc R . . . .
H55B H 1.1272 0.8037 0.3307 0.044 Uiso 1 1 calc R . . . .
C56 C 1.2110(8) 0.8144(7) 0.2677(6) 0.065(4) Uani 1 1 d . . . . .
H56A H 1.2248 0.8547 0.2396 0.098 Uiso 1 1 calc GR . . . .
H56B H 1.2002 0.7800 0.2489 0.098 Uiso 1 1 calc GR . . . .
H56C H 1.2537 0.7893 0.2925 0.098 Uiso 1 1 calc GR . . . .
C57 C 0.9110(8) 1.2965(8) -0.0962(6) 0.059(3) Uani 1 1 d . . . . .
C58 C 0.8521(8) 1.2799(7) -0.1261(6) 0.070(4) Uani 1 1 d D . . . .
C59 C 0.6885(8) 0.8687(7) 0.0852(6) 0.060(3) Uani 1 1 d . . . . .
C60 C 0.6415(8) 0.8731(8) 0.0365(7) 0.092(5) Uani 1 1 d D . . . .
C61 C 0.6217(9) 0.1465(8) 0.5662(7) 0.071(4) Uani 1 1 d . . . . .
C62 C 0.6796(8) 0.1705(9) 0.5927(6) 0.098(6) Uani 1 1 d D . . . .
S1A S 0.38840(17) 0.23243(14) 0.51396(11) 0.0425(7) Uani 1 1 d . . . . .
S3A S 0.56086(15) -0.01831(13) 0.35468(10) 0.0346(6) Uani 1 1 d . . . . .
S4A S 0.79943(14) 0.51386(13) 0.33932(11) 0.0350(6) Uani 1 1 d . . . . .
S5A S 0.69393(15) 0.69263(14) 0.28327(12) 0.0387(6) Uani 1 1 d . . . . .
S6A S 0.55090(16) 0.86150(14) 0.27254(13) 0.0440(7) Uani 1 1 d . . . . .
O1A O 0.4140(4) 0.3713(3) 0.4122(3) 0.0410(18) Uani 1 1 d . . . . .
O2A O 0.4865(4) 0.5993(4) 0.3468(3) 0.0375(17) Uani 1 1 d . . . . .
O3A O 0.4920(4) 0.1333(3) 0.2593(3) 0.0295(15) Uani 1 1 d . . . . .
O4A O 0.2649(4) 0.2820(3) 0.3389(3) 0.0359(16) Uani 1 1 d . . . . .
O5A O 0.7112(4) 0.4538(4) 0.2531(3) 0.0391(17) Uani 1 1 d . . . . .
O6A O 0.6351(4) 0.2270(3) 0.3170(3) 0.0380(17) Uani 1 1 d . . . . .
O7A O 0.4974(4) 0.7434(3) 0.2193(3) 0.0397(17) Uani 1 1 d . . . . .
O8A O 0.7106(4) 0.6031(4) 0.1257(3) 0.0437(18) Uani 1 1 d . . . . .
C1A C 0.4180(5) 0.5614(5) 0.2887(4) 0.024(2) Uani 1 1 d . . . . .
C2A C 0.3808(5) 0.5116(5) 0.2820(4) 0.027(2) Uani 1 1 d . . . . .
H2A H 0.3576 0.5202 0.2475 0.033 Uiso 1 1 calc R . . . .
C3A C 0.3754(5) 0.4489(5) 0.3234(4) 0.031(2) Uani 1 1 d . . . . .
C4A C 0.4142(6) 0.4357(5) 0.3723(4) 0.032(2) Uani 1 1 d . . . . .
C5A C 0.4525(6) 0.4849(5) 0.3806(5) 0.038(2) Uani 1 1 d . . . . .
H5A H 0.4781 0.4756 0.4143 0.046 Uiso 1 1 calc R . . . .
C6A C 0.4527(5) 0.5471(5) 0.3395(4) 0.028(2) Uani 1 1 d . . . . .
C7A C 0.3244(5) 0.4000(5) 0.3168(4) 0.033(2) Uani 1 1 d . . . . .
H7A H 0.2987 0.3859 0.3544 0.040 Uiso 1 1 calc R . . . .
C8A C 0.3690(5) 0.3295(5) 0.3014(4) 0.027(2) Uani 1 1 d . . . . .
C9A C 0.4406(5) 0.3204(5) 0.2728(4) 0.029(2) Uani 1 1 d . . . . .
H9A H 0.4636 0.3602 0.2634 0.035 Uiso 1 1 calc R . . . .
C10A C 0.4799(5) 0.2561(5) 0.2574(4) 0.027(2) Uani 1 1 d . . . . .
C11A C 0.4471(5) 0.1980(5) 0.2725(4) 0.027(2) Uani 1 1 d . . . . .
C12A C 0.3742(6) 0.2048(5) 0.2991(4) 0.032(2) Uani 1 1 d . . . . .
H12A H 0.3516 0.1648 0.3080 0.039 Uiso 1 1 calc R . . . .
C13A C 0.3353(5) 0.2702(5) 0.3124(4) 0.027(2) Uani 1 1 d . . . . .
C14A C 0.5562(5) 0.2500(5) 0.2225(4) 0.032(2) Uani 1 1 d . . . . .
H14A H 0.5895 0.2001 0.2375 0.039 Uiso 1 1 calc R . . . .
C15A C 0.5988(5) 0.3035(5) 0.2292(4) 0.031(2) Uani 1 1 d . . . . .
C16A C 0.6007(5) 0.3672(5) 0.1891(4) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.5732 0.3777 0.1562 0.036 Uiso 1 1 calc R . . . .
C17A C 0.6403(5) 0.4164(5) 0.1944(4) 0.026(2) Uani 1 1 d . . . . .
C18A C 0.6761(5) 0.4027(5) 0.2446(4) 0.030(2) Uani 1 1 d . . . . .
C19A C 0.6747(5) 0.3411(5) 0.2861(4) 0.030(2) Uani 1 1 d . . . . .
H19A H 0.6989 0.3329 0.3202 0.036 Uiso 1 1 calc R . . . .
C20A C 0.6377(5) 0.2906(5) 0.2783(4) 0.030(2) Uani 1 1 d . . . . .
C21A C 0.6485(5) 0.4832(5) 0.1488(4) 0.031(2) Uani 1 1 d . . . . .
H21A H 0.7043 0.4821 0.1449 0.038 Uiso 1 1 calc R . . . .
C22A C 0.6061(5) 0.5536(5) 0.1664(4) 0.029(2) Uani 1 1 d . . . . .
C23A C 0.5359(5) 0.5620(5) 0.1952(4) 0.033(2) Uani 1 1 d . . . . .
H23A H 0.5126 0.5223 0.2039 0.039 Uiso 1 1 calc R . . . .
C24A C 0.4972(5) 0.6257(5) 0.2121(4) 0.028(2) Uani 1 1 d . . . . .
C25A C 0.5318(5) 0.6843(5) 0.1969(4) 0.028(2) Uani 1 1 d . . . . .
C26A C 0.6012(6) 0.6782(5) 0.1670(4) 0.032(2) Uani 1 1 d . . . . .
H26A H 0.6234 0.7186 0.1567 0.038 Uiso 1 1 calc R . . . .
C27A C 0.6382(5) 0.6146(5) 0.1521(4) 0.031(2) Uani 1 1 d . . . . .
C28A C 0.4210(5) 0.6307(5) 0.2450(4) 0.028(2) Uani 1 1 d . . . . .
H28A H 0.4148 0.6698 0.2657 0.034 Uiso 1 1 calc R . . . .
C29A C 0.5015(7) 0.5978(6) 0.4021(5) 0.049(3) Uani 1 1 d . . . . .
H29D H 0.5196 0.6405 0.4020 0.074 Uiso 1 1 calc GR . . . .
H29E H 0.5410 0.5532 0.4168 0.074 Uiso 1 1 calc GR . . . .
H29F H 0.4543 0.5985 0.4257 0.074 Uiso 1 1 calc GR . . . .
C30A C 0.2238(6) 0.2271(6) 0.3485(5) 0.049(3) Uani 1 1 d . . . . .
H30D H 0.2118 0.2212 0.3125 0.073 Uiso 1 1 calc GR . . . .
H30E H 0.1760 0.2417 0.3702 0.073 Uiso 1 1 calc GR . . . .
H30F H 0.2554 0.1808 0.3693 0.073 Uiso 1 1 calc GR . . . .
C31A C 0.6785(7) 0.2102(7) 0.3653(5) 0.055(3) Uani 1 1 d . . . . .
H31D H 0.7303 0.2163 0.3540 0.083 Uiso 1 1 calc GR . . . .
H31E H 0.6818 0.1597 0.3857 0.083 Uiso 1 1 calc GR . . . .
H31F H 0.6533 0.2432 0.3897 0.083 Uiso 1 1 calc GR . . . .
C32A C 0.7508(6) 0.6572(6) 0.1204(5) 0.050(3) Uani 1 1 d . . . . .
H32D H 0.7259 0.7014 0.0934 0.075 Uiso 1 1 calc GR . . . .
H32E H 0.8040 0.6391 0.1074 0.075 Uiso 1 1 calc GR . . . .
H32F H 0.7504 0.6687 0.1569 0.075 Uiso 1 1 calc GR . . . .
C33A C 0.4175(10) 0.3711(6) 0.4710(5) 0.071(4) Uani 1 1 d . . . . .
H33C H 0.3655 0.3915 0.4863 0.085 Uiso 1 1 calc R . . . .
H33D H 0.4511 0.4018 0.4745 0.085 Uiso 1 1 calc R . . . .
C34A C 0.4493(10) 0.2928(8) 0.5038(5) 0.078(5) Uani 1 1 d . . . . .
H34C H 0.4629 0.2945 0.5410 0.094 Uiso 1 1 calc R . . . .
H34D H 0.4975 0.2715 0.4841 0.094 Uiso 1 1 calc R . . . .
C35A C 0.3909(7) 0.2175(6) 0.4439(5) 0.049(3) Uani 1 1 d . . . . .
H35C H 0.3571 0.1853 0.4441 0.058 Uiso 1 1 calc R . . . .
H35D H 0.3697 0.2649 0.4179 0.058 Uiso 1 1 calc R . . . .
C36A C 0.4694(8) 0.1841(6) 0.4222(4) 0.058(4) Uani 1 1 d . . . . .
H36C H 0.5082 0.2050 0.4326 0.070 Uiso 0.75 1 calc R . P A 1
H36D H 0.4711 0.1919 0.3809 0.070 Uiso 0.75 1 calc R . P A 1
H36E H 0.4894 0.2255 0.4002 0.070 Uiso 0.25 1 calc R . P B 2
H36F H 0.4614 0.1578 0.3949 0.070 Uiso 0.25 1 calc R . P B 2
C37A C 0.5804(8) 0.0531(6) 0.4364(5) 0.062(4) Uani 1 1 d . . . . .
H37C H 0.6101 0.0844 0.4449 0.074 Uiso 0.75 1 calc R . P C 1
H37D H 0.6002 0.0033 0.4595 0.074 Uiso 0.75 1 calc R . P C 1
H37E H 0.6286 0.0233 0.4546 0.074 Uiso 0.25 1 calc R . P D 2
H37F H 0.5422 0.0242 0.4499 0.074 Uiso 0.25 1 calc R . P D 2
C38A C 0.5965(7) 0.0506(6) 0.3749(4) 0.045(3) Uani 1 1 d . . . . .
H38C H 0.6527 0.0406 0.3667 0.053 Uiso 1 1 calc R . . . .
H38D H 0.5726 0.0992 0.3514 0.053 Uiso 1 1 calc R . . . .
C39A C 0.4638(5) 0.0290(5) 0.3308(4) 0.032(2) Uani 1 1 d . . . . .
H39C H 0.4337 -0.0075 0.3357 0.039 Uiso 1 1 calc R . . . .
H39D H 0.4388 0.0628 0.3551 0.039 Uiso 1 1 calc R . . . .
C40A C 0.4603(6) 0.0713(5) 0.2712(4) 0.029(2) Uani 1 1 d . . . . .
H40C H 0.4881 0.0381 0.2472 0.035 Uiso 1 1 calc R . . . .
H40D H 0.4059 0.0883 0.2609 0.035 Uiso 1 1 calc R . . . .
C41A C 0.7889(7) 0.4265(6) 0.2669(6) 0.053(3) Uani 1 1 d . . . . .
H41C H 0.8193 0.4032 0.2375 0.064 Uiso 1 1 calc R . . . .
H41D H 0.7936 0.3895 0.3028 0.064 Uiso 1 1 calc R . . . .
C42A C 0.8184(6) 0.4895(6) 0.2718(4) 0.039(2) Uani 1 1 d . . . . .
H42C H 0.7951 0.5328 0.2426 0.046 Uiso 1 1 calc R . . . .
H42D H 0.8746 0.4774 0.2637 0.046 Uiso 1 1 calc R . . . .
C43A C 0.6960(5) 0.5488(5) 0.3440(4) 0.035(2) Uani 1 1 d . . . . .
H43C H 0.6723 0.5080 0.3475 0.042 Uiso 1 1 calc R . . . .
H43D H 0.6819 0.5669 0.3787 0.042 Uiso 1 1 calc R . . . .
C44A C 0.6620(6) 0.6094(5) 0.2953(4) 0.031(2) Uani 1 1 d . . . . .
H44C H 0.6054 0.6221 0.3012 0.038 Uiso 1 1 calc R . . . .
H44D H 0.6742 0.5905 0.2609 0.038 Uiso 1 1 calc R . . . .
C45A C 0.6407(6) 0.7358(6) 0.3374(5) 0.042(3) Uani 1 1 d . . . . .
H45C H 0.6413 0.6979 0.3726 0.051 Uiso 1 1 calc R . . . .
H45D H 0.6674 0.7707 0.3436 0.051 Uiso 1 1 calc R . . . .
C46A C 0.5582(6) 0.7758(5) 0.3248(5) 0.041(3) Uani 1 1 d . . . . .
H46C H 0.5298 0.7859 0.3597 0.049 Uiso 1 1 calc R . . . .
H46D H 0.5338 0.7443 0.3109 0.049 Uiso 1 1 calc R . . . .
C47A C 0.4776(6) 0.8661(5) 0.2266(5) 0.045(3) Uani 1 1 d . . . . .
H47C H 0.4322 0.8556 0.2499 0.054 Uiso 1 1 calc R . . . .
H47D H 0.4617 0.9166 0.2038 0.054 Uiso 1 1 calc R . . . .
C48A C 0.5008(6) 0.8145(6) 0.1873(5) 0.048(3) Uani 1 1 d . . . . .
H48C H 0.4654 0.8309 0.1562 0.058 Uiso 1 1 calc R . . . .
H48D H 0.5536 0.8136 0.1713 0.058 Uiso 1 1 calc R . . . .
C49A C 0.2609(6) 0.4397(5) 0.2767(5) 0.040(3) Uani 1 1 d . . . . .
H49C H 0.2340 0.4041 0.2719 0.048 Uiso 1 1 calc R . . . .
H49D H 0.2843 0.4586 0.2398 0.048 Uiso 1 1 calc R . . . .
C50A C 0.2014(6) 0.5031(6) 0.2945(6) 0.059(3) Uani 1 1 d . . . . .
H50D H 0.1655 0.5283 0.2646 0.089 Uiso 1 1 calc GR . . . .
H50E H 0.2274 0.5374 0.3018 0.089 Uiso 1 1 calc GR . . . .
H50F H 0.1730 0.4844 0.3286 0.089 Uiso 1 1 calc GR . . . .
C51A C 0.5410(6) 0.2538(5) 0.1621(4) 0.036(2) Uani 1 1 d . . . . .
H51C H 0.5150 0.3047 0.1441 0.044 Uiso 1 1 calc R . . . .
H51D H 0.5057 0.2231 0.1623 0.044 Uiso 1 1 calc R . . . .
C52A C 0.6141(8) 0.2283(7) 0.1274(5) 0.060(3) Uani 1 1 d . . . . .
H52D H 0.6006 0.2305 0.0896 0.090 Uiso 1 1 calc GR . . . .
H52E H 0.6403 0.1780 0.1451 0.090 Uiso 1 1 calc GR . . . .
H52F H 0.6482 0.2601 0.1253 0.090 Uiso 1 1 calc GR . . . .
C53A C 0.6245(6) 0.4848(6) 0.0906(4) 0.041(3) Uani 1 1 d . . . . .
H53C H 0.6236 0.5333 0.0659 0.049 Uiso 1 1 calc R . . . .
H53D H 0.5715 0.4789 0.0942 0.049 Uiso 1 1 calc R . . . .
C54A C 0.6768(7) 0.4259(6) 0.0624(5) 0.050(3) Uani 1 1 d . . . . .
H54D H 0.6609 0.4342 0.0241 0.075 Uiso 1 1 calc GR . . . .
H54E H 0.6725 0.3776 0.0837 0.075 Uiso 1 1 calc GR . . . .
H54F H 0.7302 0.4286 0.0613 0.075 Uiso 1 1 calc GR . . . .
C55A C 0.3547(5) 0.6571(5) 0.2036(4) 0.035(2) Uani 1 1 d . . . . .
H55C H 0.3627 0.6226 0.1790 0.042 Uiso 1 1 calc R . . . .
H55D H 0.3054 0.6563 0.2253 0.042 Uiso 1 1 calc R . . . .
C56A C 0.3488(7) 0.7335(6) 0.1673(5) 0.050(3) Uani 1 1 d . . . . .
H56D H 0.3970 0.7346 0.1452 0.076 Uiso 1 1 calc GR . . . .
H56E H 0.3391 0.7683 0.1912 0.076 Uiso 1 1 calc GR . . . .
H56F H 0.3064 0.7467 0.1420 0.076 Uiso 1 1 calc GR . . . .
Ag2B Ag 0.6697(10) 0.8626(9) 0.1869(9) 0.080(5) Uani 0.1 1 d . U P E 2
Ag3B Ag 0.4822(6) 0.1222(5) 0.5634(4) 0.046(2) Uani 0.25 1 d . U P F 2
Ag4B Ag 0.8324(5) 0.6396(5) 0.2893(5) 0.0424(3) Uani 0.1 1 d . . P G 2
S2B S 0.5529(7) 0.1191(6) 0.4660(5) 0.054(3) Uani 0.25 1 d . . P F 2
F7B F 0.666(4) 0.168(5) 0.6500(12) 0.17(2) Uani 0.25 1 d D U P H 2
F8B F 0.691(3) 0.2395(19) 0.567(3) 0.19(2) Uani 0.25 1 d D U P H 2
F9B F 0.7504(18) 0.121(2) 0.603(3) 0.16(2) Uani 0.25 1 d D U P H 2
O123 O 0.7622(12) 0.0380(8) 0.9983(8) 0.219(10) Uani 1 1 d D U . . .
H123 H 0.7403 0.0063 1.0168 0.328 Uiso 1 1 calc R . . . .
C121 C 0.6540(15) 0.1173(14) 0.9731(14) 0.271(19) Uani 1 1 d D U . . .
H12B H 0.6164 0.1480 0.9456 0.406 Uiso 1 1 calc R . . . .
H12C H 0.6303 0.0832 1.0007 0.406 Uiso 1 1 calc R . . . .
H12D H 0.6712 0.1481 0.9921 0.406 Uiso 1 1 calc R . . . .
C122 C 0.7238(16) 0.0740(11) 0.9430(11) 0.261(16) Uani 1 1 d D U . . .
H12E H 0.7108 0.0392 0.9250 0.313 Uiso 1 1 calc R . . . .
H12F H 0.7526 0.1053 0.9163 0.313 Uiso 1 1 calc R . . . .
O106 O 0.8327(5) 0.5591(5) -0.0476(4) 0.072(3) Uani 1 1 d . . . . .
H106 H 0.8188 0.5254 -0.0555 0.108 Uiso 1 1 calc R . . . .
C107 C 0.7901(8) 0.5777(7) 0.0009(6) 0.066(4) Uani 1 1 d . . . . .
H10A H 0.8222 0.5944 0.0222 0.079 Uiso 1 1 calc R . . . .
H10B H 0.7768 0.5339 0.0254 0.079 Uiso 1 1 calc R . . . .
C108 C 0.7166(9) 0.6377(9) -0.0143(6) 0.080(4) Uani 1 1 d . . . . .
H10C H 0.6835 0.6204 -0.0337 0.120 Uiso 1 1 calc GR . . . .
H10D H 0.7296 0.6809 -0.0390 0.120 Uiso 1 1 calc GR . . . .
H10E H 0.6896 0.6503 0.0198 0.120 Uiso 1 1 calc GR . . . .
O100 O 0.7384(8) 0.4674(6) 0.5155(4) 0.096(4) Uani 1 1 d D . . . .
H100 H 0.7491 0.5064 0.4980 0.144 Uiso 1 1 calc R . . . .
C101 C 0.7724(12) 0.4434(8) 0.5682(7) 0.106(6) Uani 1 1 d D . . . .
H10F H 0.7567 0.4834 0.5882 0.127 Uiso 1 1 calc R . . . .
H10G H 0.8290 0.4318 0.5623 0.127 Uiso 1 1 calc R . . . .
C102 C 0.7501(11) 0.3778(8) 0.6036(8) 0.102(6) Uani 1 1 d D . . . .
H10H H 0.6997 0.3772 0.5932 0.152 Uiso 1 1 calc GR . . . .
H10I H 0.7475 0.3794 0.6431 0.152 Uiso 1 1 calc GR . . . .
H10J H 0.7883 0.3336 0.5979 0.152 Uiso 1 1 calc GR . . . .
O103 O 0.6185(7) 0.4374(6) 0.4718(5) 0.094(3) Uani 1 1 d D U . . .
H103 H 0.6571 0.4449 0.4830 0.141 Uiso 1 1 calc GR . . . .
C104 C 0.6384(8) 0.3659(8) 0.4608(10) 0.110(6) Uani 1 1 d D U . . .
H10K H 0.6094 0.3667 0.4289 0.132 Uiso 1 1 calc R . . . .
H10L H 0.6234 0.3311 0.4940 0.132 Uiso 1 1 calc R . . . .
C105 C 0.7230(7) 0.3404(9) 0.4475(7) 0.084(4) Uani 1 1 d D U . . .
H10M H 0.7342 0.3609 0.4079 0.126 Uiso 1 1 calc GR . . . .
H10N H 0.7382 0.2870 0.4549 0.126 Uiso 1 1 calc GR . . . .
H10O H 0.7517 0.3567 0.4709 0.126 Uiso 1 1 calc GR . . . .
O109 O 0.7704(6) 0.4788(7) 0.9036(7) 0.114(5) Uani 1 1 d D U . . .
H109 H 0.8060 0.4409 0.9035 0.172 Uiso 1 1 calc GR . . . .
C110 C 0.7015(8) 0.4688(10) 0.8889(8) 0.100(5) Uani 1 1 d D U . . .
H11A H 0.6869 0.4284 0.9172 0.120 Uiso 1 1 calc R . . . .
H11B H 0.7096 0.4554 0.8522 0.120 Uiso 1 1 calc R . . . .
C111 C 0.6376(10) 0.5375(10) 0.8855(9) 0.112(6) Uani 1 1 d D U . . .
H11C H 0.6509 0.5769 0.8562 0.168 Uiso 1 1 calc GR . . . .
H11D H 0.6302 0.5513 0.9216 0.168 Uiso 1 1 calc GR . . . .
H11E H 0.5900 0.5290 0.8765 0.168 Uiso 1 1 calc GR . . . .
Ag4 Ag 0.83071(5) 0.64146(5) 0.32229(5) 0.0424(3) Uani 0.9 1 d . . P G 1
O15 O 0.8219(5) 0.6831(5) 0.4044(4) 0.063(2) Uani 1 1 d . . . . .
O16 O 0.7625(5) 0.5963(5) 0.4463(3) 0.064(2) Uani 1 1 d . . . . .
C63 C 0.7988(7) 0.6420(7) 0.4451(5) 0.054(3) Uani 1 1 d . . . . .
C64 C 0.8181(8) 0.6481(7) 0.5027(6) 0.086(5) Uani 1 1 d D . . . .
F10B F 0.8578(14) 0.5850(12) 0.5333(9) 0.072(7) Uani 0.4 1 d D U P I 2
F11B F 0.7666(18) 0.700(2) 0.525(2) 0.163(17) Uani 0.4 1 d D U P I 2
F12B F 0.8881(13) 0.6725(14) 0.4919(10) 0.116(10) Uani 0.4 1 d D U P I 2
Cl3 Cl 0.5066(8) 0.7351(7) 0.0188(5) 0.295(7) Uani 1 1 d D U . . .
Cl4 Cl 0.4781(5) 0.6143(4) -0.0018(3) 0.175(3) Uani 1 1 d D U . . .
C115 C 0.4541(16) 0.6688(10) 0.0461(8) 0.189(11) Uani 1 1 d D U . . .
H11F H 0.4702 0.6405 0.0840 0.227 Uiso 1 1 calc R . . . .
H11G H 0.3981 0.6917 0.0476 0.227 Uiso 1 1 calc R . . . .
Cl1 Cl 0.9808(8) 0.5384(7) 0.4338(4) 0.290(8) Uani 1 1 d D U . . .
Cl2 Cl 1.0047(3) 0.4429(3) 0.3701(2) 0.1230(18) Uani 1 1 d D U . . .
C112 C 0.9563(11) 0.4539(13) 0.4356(8) 0.230(10) Uani 1 1 d D U . . .
H11H H 0.9783 0.4139 0.4674 0.276 Uiso 1 1 calc R . . . .
H11I H 0.9002 0.4601 0.4353 0.276 Uiso 1 1 calc R . . . .
Cl5 Cl 0.8856(5) 0.1364(4) 0.0917(3) 0.158(2) Uani 1 1 d D U . . .
Cl6 Cl 0.7812(5) 0.2543(5) 0.0211(3) 0.202(4) Uani 1 1 d D U . . .
C118 C 0.825(2) 0.1577(12) 0.0351(14) 0.29(2) Uani 1 1 d D U . . .
H11J H 0.7857 0.1300 0.0447 0.345 Uiso 1 1 calc R . . . .
H11K H 0.8560 0.1447 0.0016 0.345 Uiso 1 1 calc R . . . .
F11 F 0.8882(10) 0.6069(14) 0.5146(12) 0.184(14) Uani 0.6 1 d D U P I 1
S2A S 0.48682(18) 0.08432(17) 0.45685(12) 0.0283(7) Uani 0.75 1 d . . P F 1
Ag2 Ag 0.67355(8) 0.86235(8) 0.21648(5) 0.0414(3) Uani 0.9 1 d . . P E 1
F10 F 0.7993(10) 0.7136(7) 0.5106(7) 0.063(4) Uani 0.6 1 d D U P I 1
Ag3 Ag 0.47461(16) 0.10261(13) 0.55758(11) 0.0282(4) Uani 0.75 1 d . U P F 1
F12 F 0.7647(9) 0.6207(8) 0.5454(5) 0.088(5) Uani 0.6 1 d D U P I 1
F7 F 0.7185(12) 0.1120(10) 0.6308(8) 0.149(9) Uani 0.75 1 d D U P H 1
F8 F 0.6457(10) 0.2282(11) 0.6150(10) 0.146(7) Uani 0.75 1 d D U P H 1
F9 F 0.7361(8) 0.1884(10) 0.5545(6) 0.119(5) Uani 0.75 1 d D U P H 1
O124 O 0.4001(5) 1.1213(4) 0.1225(3) 0.056(2) Uani 1 1 d . . . . .
O125 O 0.5473(8) 1.0350(10) 0.1249(7) 0.053(4) Uani 0.5 1 d . U P J 1
O126 O 0.1469(6) 0.0648(6) 0.4096(4) 0.086(3) Uani 1 1 d . . . . .
O12B O 0.5262(8) 1.0004(10) 0.1110(7) 0.053(4) Uani 0.5 1 d . U P K 2
O127 O 0.6947(5) -0.0447(4) 0.5641(3) 0.061(2) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S1 2.551(3) . ?
Ag1 S2 2.626(3) . ?
Ag1 S3 2.559(2) 2_785 ?
Ag1 O9 2.421(8) . ?
S1 C34 1.813(10) . ?
S1 C35 1.820(12) . ?
S2 C36 1.824(11) . ?
S2 C37 1.803(10) . ?
S3 Ag1 2.560(2) 2_785 ?
S3 C38 1.814(10) . ?
S3 C39 1.823(10) . ?
S4 C42 1.811(12) . ?
S4 C43 1.809(12) . ?
S4 Ag2B 2.683(15) . ?
S4 Ag2 2.627(3) . ?
S5 C44 1.818(10) . ?
S5 C45 1.826(13) . ?
S5 Ag2B 2.919(17) . ?
S5 Ag2 2.577(3) . ?
S6 C46 1.835(16) . ?
S6 C47 1.795(13) . ?
S6 Ag4B 2.231(9) . ?
S6 Ag4 2.537(3) . ?
F1 C58 1.343(13) . ?
F2 C58 1.332(13) . ?
F3 C58 1.337(13) . ?
F4 C60 1.365(13) . ?
F5 C60 1.345(14) . ?
F6 C60 1.350(15) . ?
O1 C4 1.376(12) . ?
O1 C33 1.434(15) . ?
O2 C6 1.398(13) . ?
O2 C29 1.392(15) . ?
O3 C11 1.379(11) . ?
O3 C40 1.440(11) . ?
O4 C13 1.360(12) . ?
O4 C30 1.440(12) . ?
O5 C18 1.399(12) . ?
O5 C41 1.326(15) . ?
O6 C20 1.383(11) . ?
O6 C31 1.427(12) . ?
O7 C25 1.385(12) . ?
O7 C48 1.448(12) . ?
O8 C27 1.380(12) . ?
O8 C32 1.415(14) . ?
O9 C57 1.246(15) . ?
O10 C57 1.258(16) . ?
O11 C59 1.181(15) . ?
O11 Ag2B 1.672(19) . ?
O11 Ag2 2.383(9) . ?
O12 C59 1.271(16) . ?
O13 C61 1.148(16) . ?
O13 Ag3B 2.001(14) . ?
O13 Ag3 2.369(11) . ?
O14 C61 1.323(18) . ?
C1 C2 1.419(14) . ?
C1 C6 1.379(15) . ?
C1 C28 1.522(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(13) . ?
C3 C4 1.357(16) . ?
C3 C7 1.538(14) . ?
C4 C5 1.384(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(15) . ?
C7 H7 1.0000 . ?
C7 C8 1.535(14) . ?
C7 C49 1.532(17) . ?
C8 C9 1.395(13) . ?
C8 C13 1.375(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(13) . ?
C10 C11 1.393(13) . ?
C10 C14 1.507(13) . ?
C11 C12 1.413(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(14) . ?
C14 H14 1.0000 . ?
C14 C15 1.526(13) . ?
C14 C51 1.517(15) . ?
C15 C16 1.392(13) . ?
C15 C20 1.385(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(14) . ?
C17 C18 1.352(15) . ?
C17 C21 1.533(14) . ?
C18 C19 1.406(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(14) . ?
C21 H21 1.0000 . ?
C21 C22 1.517(15) . ?
C21 C53 1.542(17) . ?
C22 C23 1.387(14) . ?
C22 C27 1.409(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(14) . ?
C24 C25 1.384(13) . ?
C24 C28 1.507(14) . ?
C25 C26 1.422(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.347(15) . ?
C28 H28 1.0000 . ?
C28 C55 1.554(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.509(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.513(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.533(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.506(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.553(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.492(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.507(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.497(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.508(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.519(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.494(17) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.512(16) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.510(18) . ?
C59 C60 1.52(2) . ?
C59 Ag2B 2.47(2) . ?
C61 C62 1.53(2) . ?
C61 Ag3B 2.707(17) . ?
C62 F7B 1.40(2) . ?
C62 F8B 1.402(19) . ?
C62 F9B 1.384(19) . ?
C62 F7 1.363(16) . ?
C62 F8 1.347(15) . ?
C62 F9 1.371(14) . ?
S1A C34A 1.785(13) . ?
S1A C35A 1.822(12) . ?
S1A Ag3B 2.482(11) . ?
S1A Ag3 2.624(4) . ?
S3A C38A 1.839(11) . ?
S3A C39A 1.833(10) . ?
S3A Ag3B 2.701(9) 2_656 ?
S3A Ag3 2.512(3) 2_656 ?
S4A C42A 1.821(10) . ?
S4A C43A 1.811(10) . ?
S4A Ag4B 2.658(9) . ?
S4A Ag4 2.636(2) . ?
S5A C44A 1.823(9) . ?
S5A C45A 1.808(11) . ?
S5A Ag4B 2.443(10) . ?
S5A Ag4 2.599(3) . ?
S6A C46A 1.824(10) . ?
S6A C47A 1.811(12) . ?
S6A Ag2B 2.85(2) . ?
S6A Ag2 2.487(3) . ?
O1A C4A 1.394(11) . ?
O1A C33A 1.461(14) . ?
O2A C6A 1.383(11) . ?
O2A C29A 1.414(13) . ?
O3A C11A 1.401(11) . ?
O3A C40A 1.433(10) . ?
O4A C13A 1.355(11) . ?
O4A C30A 1.428(11) . ?
O5A C18A 1.392(11) . ?
O5A C41A 1.408(13) . ?
O6A C20A 1.375(11) . ?
O6A C31A 1.421(13) . ?
O7A C25A 1.373(12) . ?
O7A C48A 1.434(12) . ?
O8A C27A 1.386(11) . ?
O8A C32A 1.416(12) . ?
C1A C2A 1.377(13) . ?
C1A C6A 1.397(13) . ?
C1A C28A 1.517(12) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.406(13) . ?
C3A C4A 1.396(14) . ?
C3A C7A 1.548(13) . ?
C4A C5A 1.397(14) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.376(14) . ?
C7A H7A 1.0000 . ?
C7A C8A 1.514(13) . ?
C7A C49A 1.511(14) . ?
C8A C9A 1.395(13) . ?
C8A C13A 1.412(12) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.389(13) . ?
C10A C11A 1.377(13) . ?
C10A C14A 1.538(13) . ?
C11A C12A 1.396(13) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.383(13) . ?
C14A H14A 1.0000 . ?
C14A C15A 1.510(13) . ?
C14A C51A 1.529(14) . ?
C15A C16A 1.391(13) . ?
C15A C20A 1.404(14) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.387(13) . ?
C17A C18A 1.395(13) . ?
C17A C21A 1.526(13) . ?
C18A C19A 1.378(13) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.399(13) . ?
C21A H21A 1.0000 . ?
C21A C22A 1.526(14) . ?
C21A C53A 1.538(14) . ?
C22A C23A 1.376(13) . ?
C22A C27A 1.421(13) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.394(14) . ?
C24A C25A 1.408(13) . ?
C24A C28A 1.513(13) . ?
C25A C26A 1.377(13) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.362(14) . ?
C28A H28A 1.0000 . ?
C28A C55A 1.557(13) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.527(19) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.496(17) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A H36E 0.9900 . ?
C36A H36F 0.9900 . ?
C36A S2B 1.922(18) . ?
C36A S2A 1.879(12) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A H37E 0.9900 . ?
C37A H37F 0.9900 . ?
C37A C38A 1.528(15) . ?
C37A S2B 1.581(15) . ?
C37A S2A 1.703(14) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.495(13) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.508(15) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.511(14) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.511(15) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.520(16) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.528(15) . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.530(16) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.541(15) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.521(14) . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
Ag3B S3A 2.701(9) 2_656 ?
Ag3B S2B 2.603(15) . ?
O123 H123 0.8400 . ?
O123 C122 1.518(19) . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 C122 1.547(19) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
O106 H106 0.8400 . ?
O106 C107 1.425(16) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C107 C108 1.52(2) . ?
C108 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
O100 H100 0.8400 . ?
O100 C101 1.417(14) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.492(15) . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
O103 H103 0.8400 . ?
O103 C104 1.435(14) . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C104 C105 1.503(15) . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
O109 H109 0.8400 . ?
O109 C110 1.414(14) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.506(16) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
Ag4 O15 2.345(9) . ?
O15 C63 1.232(15) . ?
O16 C63 1.242(15) . ?
C63 C64 1.543(19) . ?
C64 F10B 1.334(17) . ?
C64 F11B 1.358(18) . ?
C64 F12B 1.450(17) . ?
C64 F11 1.323(16) . ?
C64 F10 1.294(15) . ?
C64 F12 1.453(15) . ?
Cl3 C115 1.773(17) . ?
Cl4 C115 1.732(17) . ?
C115 H11F 0.9900 . ?
C115 H11G 0.9900 . ?
Cl1 C112 1.818(18) . ?
Cl2 C112 1.787(16) . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
Cl5 C118 1.765(17) . ?
Cl6 C118 1.802(17) . ?
C118 H11J 0.9900 . ?
C118 H11K 0.9900 . ?
S2A Ag3 2.580(4) . ?
Ag3 S3A 2.512(3) 2_656 ?

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
S1 Ag1 S2 86.42(9) . . ?
S1 Ag1 S3 122.58(9) . 2_785 ?
S3 Ag1 S2 132.48(8) 2_785 . ?
O9 Ag1 S1 130.9(2) . . ?
O9 Ag1 S2 96.6(2) . . ?
O9 Ag1 S3 90.5(2) . 2_785 ?
C34 S1 Ag1 109.6(4) . . ?
C34 S1 C35 103.4(5) . . ?
C35 S1 Ag1 98.0(4) . . ?
C36 S2 Ag1 97.4(4) . . ?
C37 S2 Ag1 110.6(3) . . ?
C37 S2 C36 100.9(5) . . ?
C38 S3 Ag1 107.3(3) . 2_785 ?
C38 S3 C39 102.2(5) . . ?
C39 S3 Ag1 102.2(3) . 2_785 ?
C42 S4 Ag2B 118.4(6) . . ?
C42 S4 Ag2 102.7(3) . . ?
C43 S4 C42 102.8(6) . . ?
C43 S4 Ag2B 94.4(5) . . ?
C43 S4 Ag2 95.5(4) . . ?
C44 S5 C45 100.2(6) . . ?
C44 S5 Ag2B 98.3(5) . . ?
C44 S5 Ag2 100.5(4) . . ?
C45 S5 Ag2B 91.3(6) . . ?
C45 S5 Ag2 104.2(4) . . ?
C46 S6 Ag4B 101.2(5) . . ?
C46 S6 Ag4 111.1(4) . . ?
C47 S6 C46 105.0(6) . . ?
C47 S6 Ag4B 125.1(5) . . ?
C47 S6 Ag4 106.8(5) . . ?
C4 O1 C33 119.9(9) . . ?
C29 O2 C6 118.2(9) . . ?
C11 O3 C40 118.9(7) . . ?
C13 O4 C30 117.3(7) . . ?
C41 O5 C18 118.2(9) . . ?
C20 O6 C31 117.3(7) . . ?
C25 O7 C48 118.4(9) . . ?
C27 O8 C32 116.7(9) . . ?
C57 O9 Ag1 106.0(8) . . ?
C59 O11 Ag2B 119.4(11) . . ?
C59 O11 Ag2 124.1(8) . . ?
C61 O13 Ag3B 115.9(11) . . ?
C61 O13 Ag3 116.5(10) . . ?
C2 C1 C28 123.6(9) . . ?
C6 C1 C2 115.8(9) . . ?
C6 C1 C28 120.5(9) . . ?
C1 C2 H2 117.8 . . ?
C3 C2 C1 124.4(10) . . ?
C3 C2 H2 117.8 . . ?
C2 C3 C7 123.9(10) . . ?
C4 C3 C2 116.5(9) . . ?
C4 C3 C7 119.5(9) . . ?
O1 C4 C5 118.0(11) . . ?
C3 C4 O1 118.3(10) . . ?
C3 C4 C5 123.6(9) . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(11) . . ?
C6 C5 H5 121.0 . . ?
O2 C6 C5 121.7(11) . . ?
C1 C6 O2 116.6(9) . . ?
C1 C6 C5 121.7(10) . . ?
C3 C7 H7 106.1 . . ?
C8 C7 C3 113.6(8) . . ?
C8 C7 H7 106.1 . . ?
C49 C7 C3 114.2(8) . . ?
C49 C7 H7 106.1 . . ?
C49 C7 C8 109.9(9) . . ?
C9 C8 C7 122.2(8) . . ?
C13 C8 C7 119.7(9) . . ?
C13 C8 C9 118.1(9) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 C8 123.9(8) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C11 117.2(9) . . ?
C9 C10 C14 123.2(8) . . ?
C11 C10 C14 119.1(8) . . ?
O3 C11 C10 115.9(8) . . ?
O3 C11 C12 123.6(8) . . ?
C10 C11 C12 120.5(8) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(8) . . ?
C13 C12 H12 120.1 . . ?
O4 C13 C8 117.7(8) . . ?
O4 C13 C12 121.8(8) . . ?
C8 C13 C12 120.5(9) . . ?
C10 C14 H14 106.6 . . ?
C10 C14 C15 111.8(8) . . ?
C10 C14 C51 110.2(8) . . ?
C15 C14 H14 106.6 . . ?
C51 C14 H14 106.6 . . ?
C51 C14 C15 114.6(8) . . ?
C16 C15 C14 123.2(9) . . ?
C20 C15 C14 120.2(8) . . ?
C20 C15 C16 116.7(9) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 C15 123.6(10) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C21 124.0(10) . . ?
C18 C17 C16 117.2(9) . . ?
C18 C17 C21 118.8(10) . . ?
O5 C18 C19 119.2(10) . . ?
C17 C18 O5 117.5(9) . . ?
C17 C18 C19 123.3(9) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 C18 116.9(10) . . ?
C20 C19 H19 121.6 . . ?
O6 C20 C15 116.3(8) . . ?
O6 C20 C19 121.3(9) . . ?
C15 C20 C19 122.4(9) . . ?
C17 C21 H21 106.2 . . ?
C17 C21 C53 114.0(9) . . ?
C22 C21 C17 111.4(9) . . ?
C22 C21 H21 106.2 . . ?
C22 C21 C53 112.2(9) . . ?
C53 C21 H21 106.2 . . ?
C23 C22 C21 122.9(8) . . ?
C23 C22 C27 116.9(9) . . ?
C27 C22 C21 120.2(9) . . ?
C22 C23 H23 117.6 . . ?
C22 C23 C24 124.8(8) . . ?
C24 C23 H23 117.6 . . ?
C23 C24 C28 124.6(8) . . ?
C25 C24 C23 115.2(9) . . ?
C25 C24 C28 120.2(9) . . ?
O7 C25 C26 121.8(8) . . ?
C24 C25 O7 115.8(9) . . ?
C24 C25 C26 122.3(9) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(9) . . ?
C27 C26 H26 120.3 . . ?
O8 C27 C22 115.5(9) . . ?
C26 C27 O8 123.0(9) . . ?
C26 C27 C22 121.4(10) . . ?
C1 C28 H28 106.5 . . ?
C1 C28 C55 113.2(8) . . ?
C24 C28 C1 114.5(8) . . ?
C24 C28 H28 106.5 . . ?
C24 C28 C55 109.2(8) . . ?
C55 C28 H28 106.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 H33A 109.6 . . ?
O1 C33 H33B 109.6 . . ?
O1 C33 C34 110.4(9) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
S1 C34 H34A 108.6 . . ?
S1 C34 H34B 108.6 . . ?
C33 C34 S1 114.5(9) . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
S1 C35 H35A 108.4 . . ?
S1 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 S1 115.7(8) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
S2 C36 H36A 108.6 . . ?
S2 C36 H36B 108.6 . . ?
C35 C36 S2 114.7(7) . . ?
C35 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
S2 C37 H37A 108.9 . . ?
S2 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 S2 113.3(6) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
S3 C38 H38A 109.3 . . ?
S3 C38 H38B 109.3 . . ?
C37 C38 S3 111.8(6) . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
S3 C39 H39A 108.5 . . ?
S3 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 S3 114.9(7) . . ?
C40 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
O3 C40 C39 113.6(8) . . ?
O3 C40 H40A 108.8 . . ?
O3 C40 H40B 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
O5 C41 H41A 109.7 . . ?
O5 C41 H41B 109.7 . . ?
O5 C41 C42 109.6(10) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.7 . . ?
C42 C41 H41B 109.7 . . ?
S4 C42 H42A 109.4 . . ?
S4 C42 H42B 109.4 . . ?
C41 C42 S4 111.1(8) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
S4 C43 H43A 108.4 . . ?
S4 C43 H43B 108.4 . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 S4 115.6(9) . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
S5 C44 H44A 108.0 . . ?
S5 C44 H44B 108.0 . . ?
C43 C44 S5 117.1(8) . . ?
C43 C44 H44A 108.0 . . ?
C43 C44 H44B 108.0 . . ?
H44A C44 H44B 107.3 . . ?
S5 C45 H45A 109.0 . . ?
S5 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 S5 113.0(9) . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
S6 C46 H46A 108.8 . . ?
S6 C46 H46B 108.8 . . ?
C45 C46 S6 113.8(9) . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
S6 C47 H47A 108.1 . . ?
S6 C47 H47B 108.1 . . ?
H47A C47 H47B 107.3 . . ?
C48 C47 S6 116.7(8) . . ?
C48 C47 H47A 108.1 . . ?
C48 C47 H47B 108.1 . . ?
O7 C48 C47 107.1(10) . . ?
O7 C48 H48A 110.3 . . ?
O7 C48 H48B 110.3 . . ?
C47 C48 H48A 110.3 . . ?
C47 C48 H48B 110.3 . . ?
H48A C48 H48B 108.5 . . ?
C7 C49 H49A 108.4 . . ?
C7 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 C7 115.7(11) . . ?
C50 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C51 H51A 109.1 . . ?
C14 C51 H51B 109.1 . . ?
C14 C51 C52 112.6(9) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C21 C53 H53A 108.6 . . ?
C21 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 C21 114.5(11) . . ?
C54 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C28 C55 H55A 109.4 . . ?
C28 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 C28 111.4(10) . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O9 C57 O10 128.5(12) . . ?
O9 C57 C58 114.2(13) . . ?
O10 C57 C58 117.1(12) . . ?
F1 C58 C57 111.3(10) . . ?
F2 C58 F1 109.7(13) . . ?
F2 C58 F3 101.0(11) . . ?
F2 C58 C57 113.1(11) . . ?
F3 C58 F1 108.6(12) . . ?
F3 C58 C57 112.6(12) . . ?
O11 C59 O12 131.6(14) . . ?
O11 C59 C60 115.9(12) . . ?
O12 C59 C60 112.3(12) . . ?
O12 C59 Ag2B 103.6(10) . . ?
C60 C59 Ag2B 138.6(10) . . ?
F4 C60 C59 114.5(13) . . ?
F5 C60 F4 106.6(12) . . ?
F5 C60 F6 105.0(16) . . ?
F5 C60 C59 112.5(13) . . ?
F6 C60 F4 105.5(13) . . ?
F6 C60 C59 112.0(12) . . ?
O13 C61 O14 129.3(14) . . ?
O13 C61 C62 114.7(14) . . ?
O14 C61 C62 115.7(12) . . ?
O14 C61 Ag3B 88.2(9) . . ?
C62 C61 Ag3B 152.4(11) . . ?
F7B C62 C61 115(3) . . ?
F7B C62 F8B 106.8(19) . . ?
F8B C62 C61 116(3) . . ?
F9B C62 C61 116(3) . . ?
F9B C62 F7B 91(4) . . ?
F9B C62 F8B 109.0(19) . . ?
F7 C62 C61 108.5(14) . . ?
F7 C62 F9 103.5(14) . . ?
F8 C62 C61 111.9(13) . . ?
F8 C62 F7 112.8(15) . . ?
F8 C62 F9 108.5(13) . . ?
F9 C62 C61 111.4(14) . . ?
C34A S1A C35A 101.5(5) . . ?
C34A S1A Ag3B 96.3(6) . . ?
C34A S1A Ag3 105.5(6) . . ?
C35A S1A Ag3B 103.2(4) . . ?
C35A S1A Ag3 95.7(4) . . ?
C38A S3A Ag3B 118.4(4) . 2_656 ?
C38A S3A Ag3 108.2(4) . 2_656 ?
C39A S3A C38A 105.3(5) . . ?
C39A S3A Ag3B 95.7(4) . 2_656 ?
C39A S3A Ag3 98.4(3) . 2_656 ?
C42A S4A Ag4B 87.7(4) . . ?
C42A S4A Ag4 105.2(3) . . ?
C43A S4A C42A 104.1(5) . . ?
C43A S4A Ag4B 97.2(4) . . ?
C43A S4A Ag4 95.8(3) . . ?
C44A S5A Ag4B 99.6(4) . . ?
C44A S5A Ag4 101.2(3) . . ?
C45A S5A C44A 102.8(5) . . ?
C45A S5A Ag4B 119.9(5) . . ?
C45A S5A Ag4 102.0(4) . . ?
C46A S6A Ag2B 116.2(5) . . ?
C46A S6A Ag2 111.4(4) . . ?
C47A S6A C46A 105.3(5) . . ?
C47A S6A Ag2B 94.7(5) . . ?
C47A S6A Ag2 108.7(4) . . ?
C4A O1A C33A 118.1(7) . . ?
C6A O2A C29A 117.5(7) . . ?
C11A O3A C40A 118.6(7) . . ?
C13A O4A C30A 118.8(8) . . ?
C18A O5A C41A 115.4(7) . . ?
C20A O6A C31A 116.5(8) . . ?
C25A O7A C48A 118.6(8) . . ?
C27A O8A C32A 117.3(8) . . ?
C2A C1A C6A 117.1(8) . . ?
C2A C1A C28A 123.7(8) . . ?
C6A C1A C28A 119.1(8) . . ?
C1A C2A H2A 118.2 . . ?
C1A C2A C3A 123.7(9) . . ?
C3A C2A H2A 118.2 . . ?
C2A C3A C7A 121.5(9) . . ?
C4A C3A C2A 116.6(8) . . ?
C4A C3A C7A 121.7(8) . . ?
O1A C4A C3A 117.5(8) . . ?
O1A C4A C5A 121.2(9) . . ?
C3A C4A C5A 121.3(9) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A C4A 119.2(10) . . ?
C6A C5A H5A 120.4 . . ?
O2A C6A C1A 116.6(8) . . ?
C5A C6A O2A 121.5(9) . . ?
C5A C6A C1A 121.9(8) . . ?
C3A C7A H7A 106.4 . . ?
C8A C7A C3A 114.0(8) . . ?
C8A C7A H7A 106.4 . . ?
C49A C7A C3A 113.0(8) . . ?
C49A C7A H7A 106.4 . . ?
C49A C7A C8A 110.1(8) . . ?
C9A C8A C7A 123.9(8) . . ?
C9A C8A C13A 116.5(8) . . ?
C13A C8A C7A 119.4(8) . . ?
C8A C9A H9A 118.3 . . ?
C10A C9A C8A 123.3(8) . . ?
C10A C9A H9A 118.3 . . ?
C9A C10A C14A 121.6(8) . . ?
C11A C10A C9A 118.0(8) . . ?
C11A C10A C14A 120.4(8) . . ?
C10A C11A O3A 115.2(8) . . ?
C10A C11A C12A 121.2(9) . . ?
C12A C11A O3A 123.6(8) . . ?
C11A C12A H12A 120.2 . . ?
C13A C12A C11A 119.6(8) . . ?
C13A C12A H12A 120.2 . . ?
O4A C13A C8A 114.6(8) . . ?
O4A C13A C12A 124.2(8) . . ?
C12A C13A C8A 121.1(9) . . ?
C10A C14A H14A 106.7 . . ?
C15A C14A C10A 112.6(8) . . ?
C15A C14A H14A 106.7 . . ?
C15A C14A C51A 114.9(8) . . ?
C51A C14A C10A 108.9(8) . . ?
C51A C14A H14A 106.7 . . ?
C16A C15A C14A 123.3(9) . . ?
C16A C15A C20A 116.9(9) . . ?
C20A C15A C14A 119.8(8) . . ?
C15A C16A H16A 118.0 . . ?
C17A C16A C15A 124.0(9) . . ?
C17A C16A H16A 118.0 . . ?
C16A C17A C18A 117.3(8) . . ?
C16A C17A C21A 124.5(8) . . ?
C18A C17A C21A 118.2(8) . . ?
O5A C18A C17A 118.9(8) . . ?
C19A C18A O5A 120.1(9) . . ?
C19A C18A C17A 121.0(9) . . ?
C18A C19A H19A 119.9 . . ?
C18A C19A C20A 120.3(9) . . ?
C20A C19A H19A 119.9 . . ?
O6A C20A C15A 115.5(8) . . ?
O6A C20A C19A 124.0(9) . . ?
C19A C20A C15A 120.5(8) . . ?
C17A C21A H21A 106.7 . . ?
C17A C21A C53A 114.9(8) . . ?
C22A C21A C17A 111.0(8) . . ?
C22A C21A H21A 106.7 . . ?
C22A C21A C53A 110.4(8) . . ?
C53A C21A H21A 106.7 . . ?
C23A C22A C21A 122.9(8) . . ?
C23A C22A C27A 117.0(9) . . ?
C27A C22A C21A 120.0(8) . . ?
C22A C23A H23A 118.3 . . ?
C22A C23A C24A 123.4(9) . . ?
C24A C23A H23A 118.3 . . ?
C23A C24A C25A 117.0(8) . . ?
C23A C24A C28A 120.7(8) . . ?
C25A C24A C28A 122.3(8) . . ?
O7A C25A C24A 116.0(8) . . ?
O7A C25A C26A 122.5(8) . . ?
C26A C25A C24A 121.0(9) . . ?
C25A C26A H26A 119.8 . . ?
C27A C26A C25A 120.4(8) . . ?
C27A C26A H26A 119.8 . . ?
O8A C27A C22A 115.5(8) . . ?
C26A C27A O8A 123.3(8) . . ?
C26A C27A C22A 121.1(8) . . ?
C1A C28A H28A 106.6 . . ?
C1A C28A C55A 113.7(7) . . ?
C24A C28A C1A 113.4(8) . . ?
C24A C28A H28A 106.6 . . ?
C24A C28A C55A 109.3(8) . . ?
C55A C28A H28A 106.6 . . ?
O2A C29A H29D 109.5 . . ?
O2A C29A H29E 109.5 . . ?
O2A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
O4A C30A H30D 109.5 . . ?
O4A C30A H30E 109.5 . . ?
O4A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O6A C31A H31D 109.5 . . ?
O6A C31A H31E 109.5 . . ?
O6A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O8A C32A H32D 109.5 . . ?
O8A C32A H32E 109.5 . . ?
O8A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O1A C33A H33C 109.9 . . ?
O1A C33A H33D 109.9 . . ?
O1A C33A C34A 109.0(9) . . ?
H33C C33A H33D 108.3 . . ?
C34A C33A H33C 109.9 . . ?
C34A C33A H33D 109.9 . . ?
S1A C34A H34C 108.0 . . ?
S1A C34A H34D 108.0 . . ?
C33A C34A S1A 117.1(12) . . ?
C33A C34A H34C 108.0 . . ?
C33A C34A H34D 108.0 . . ?
H34C C34A H34D 107.3 . . ?
S1A C35A H35C 108.7 . . ?
S1A C35A H35D 108.7 . . ?
H35C C35A H35D 107.6 . . ?
C36A C35A S1A 114.1(8) . . ?
C36A C35A H35C 108.7 . . ?
C36A C35A H35D 108.7 . . ?
C35A C36A H36C 110.9 . . ?
C35A C36A H36D 110.9 . . ?
C35A C36A H36E 105.7 . . ?
C35A C36A H36F 105.7 . . ?
C35A C36A S2B 126.5(9) . . ?
C35A C36A S2A 104.2(8) . . ?
H36C C36A H36D 108.9 . . ?
H36E C36A H36F 106.1 . . ?
S2B C36A H36E 105.7 . . ?
S2B C36A H36F 105.7 . . ?
S2A C36A H36C 110.9 . . ?
S2A C36A H36D 110.9 . . ?
H37C C37A H37D 107.3 . . ?
H37E C37A H37F 105.6 . . ?
C38A C37A H37C 108.2 . . ?
C38A C37A H37D 108.2 . . ?
C38A C37A H37E 104.3 . . ?
C38A C37A H37F 104.3 . . ?
C38A C37A S2B 131.8(10) . . ?
C38A C37A S2A 116.5(9) . . ?
S2B C37A H37E 104.3 . . ?
S2B C37A H37F 104.3 . . ?
S2A C37A H37C 108.2 . . ?
S2A C37A H37D 108.2 . . ?
S3A C38A H38C 108.7 . . ?
S3A C38A H38D 108.7 . . ?
C37A C38A S3A 114.3(8) . . ?
C37A C38A H38C 108.7 . . ?
C37A C38A H38D 108.7 . . ?
H38C C38A H38D 107.6 . . ?
S3A C39A H39C 108.5 . . ?
S3A C39A H39D 108.5 . . ?
H39C C39A H39D 107.5 . . ?
C40A C39A S3A 115.0(7) . . ?
C40A C39A H39C 108.5 . . ?
C40A C39A H39D 108.5 . . ?
O3A C40A C39A 115.2(7) . . ?
O3A C40A H40C 108.5 . . ?
O3A C40A H40D 108.5 . . ?
C39A C40A H40C 108.5 . . ?
C39A C40A H40D 108.5 . . ?
H40C C40A H40D 107.5 . . ?
O5A C41A H41C 110.1 . . ?
O5A C41A H41D 110.1 . . ?
O5A C41A C42A 108.1(9) . . ?
H41C C41A H41D 108.4 . . ?
C42A C41A H41C 110.1 . . ?
C42A C41A H41D 110.1 . . ?
S4A C42A H42C 108.4 . . ?
S4A C42A H42D 108.4 . . ?
C41A C42A S4A 115.7(8) . . ?
C41A C42A H42C 108.4 . . ?
C41A C42A H42D 108.4 . . ?
H42C C42A H42D 107.4 . . ?
S4A C43A H43C 108.4 . . ?
S4A C43A H43D 108.4 . . ?
H43C C43A H43D 107.5 . . ?
C44A C43A S4A 115.4(7) . . ?
C44A C43A H43C 108.4 . . ?
C44A C43A H43D 108.4 . . ?
S5A C44A H44C 108.3 . . ?
S5A C44A H44D 108.3 . . ?
C43A C44A S5A 116.0(7) . . ?
C43A C44A H44C 108.3 . . ?
C43A C44A H44D 108.3 . . ?
H44C C44A H44D 107.4 . . ?
S5A C45A H45C 108.6 . . ?
S5A C45A H45D 108.6 . . ?
H45C C45A H45D 107.6 . . ?
C46A C45A S5A 114.7(8) . . ?
C46A C45A H45C 108.6 . . ?
C46A C45A H45D 108.6 . . ?
S6A C46A H46C 109.2 . . ?
S6A C46A H46D 109.2 . . ?
C45A C46A S6A 112.0(7) . . ?
C45A C46A H46C 109.2 . . ?
C45A C46A H46D 109.2 . . ?
H46C C46A H46D 107.9 . . ?
S6A C47A H47C 108.4 . . ?
S6A C47A H47D 108.4 . . ?
H47C C47A H47D 107.4 . . ?
C48A C47A S6A 115.6(7) . . ?
C48A C47A H47C 108.4 . . ?
C48A C47A H47D 108.4 . . ?
O7A C48A C47A 107.5(9) . . ?
O7A C48A H48C 110.2 . . ?
O7A C48A H48D 110.2 . . ?
C47A C48A H48C 110.2 . . ?
C47A C48A H48D 110.2 . . ?
H48C C48A H48D 108.5 . . ?
C7A C49A H49C 108.4 . . ?
C7A C49A H49D 108.4 . . ?
C7A C49A C50A 115.3(10) . . ?
H49C C49A H49D 107.5 . . ?
C50A C49A H49C 108.4 . . ?
C50A C49A H49D 108.4 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C14A C51A H51C 108.9 . . ?
C14A C51A H51D 108.9 . . ?
C14A C51A C52A 113.2(9) . . ?
H51C C51A H51D 107.7 . . ?
C52A C51A H51C 108.9 . . ?
C52A C51A H51D 108.9 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C21A C53A H53C 108.5 . . ?
C21A C53A H53D 108.5 . . ?
C21A C53A C54A 114.9(9) . . ?
H53C C53A H53D 107.5 . . ?
C54A C53A H53C 108.5 . . ?
C54A C53A H53D 108.5 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C28A C55A H55C 108.9 . . ?
C28A C55A H55D 108.9 . . ?
H55C C55A H55D 107.7 . . ?
C56A C55A C28A 113.4(8) . . ?
C56A C55A H55C 108.9 . . ?
C56A C55A H55D 108.9 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
S4 Ag2B S5 77.5(3) . . ?
S4 Ag2B S6A 105.8(6) . . ?
O11 Ag2B S4 117.7(11) . . ?
O11 Ag2B S5 113.5(9) . . ?
O11 Ag2B C59 24.6(5) . . ?
O11 Ag2B S6A 125.3(8) . . ?
C59 Ag2B S4 93.2(7) . . ?
C59 Ag2B S5 112.2(8) . . ?
C59 Ag2B S6A 139.6(7) . . ?
S6A Ag2B S5 106.7(7) . . ?
O13 Ag3B C61 22.4(4) . . ?
O13 Ag3B S1A 123.8(4) . . ?
O13 Ag3B S3A 98.6(5) . 2_656 ?
O13 Ag3B S2B 92.4(6) . . ?
S1A Ag3B C61 112.2(4) . . ?
S1A Ag3B S3A 122.5(4) . 2_656 ?
S1A Ag3B S2B 86.4(4) . . ?
S3A Ag3B C61 119.0(5) 2_656 . ?
S2B Ag3B C61 71.8(5) . . ?
S2B Ag3B S3A 132.5(4) . 2_656 ?
S6 Ag4B S4A 118.5(4) . . ?
S6 Ag4B S5A 152.7(5) . . ?
S5A Ag4B S4A 86.8(3) . . ?
C36A S2B Ag3B 96.4(6) . . ?
C37A S2B C36A 103.6(8) . . ?
C37A S2B Ag3B 128.7(7) . . ?
C122 O123 H123 109.5 . . ?
H12B C121 H12C 109.5 . . ?
H12B C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C122 C121 H12B 109.5 . . ?
C122 C121 H12C 109.5 . . ?
C122 C121 H12D 109.5 . . ?
O123 C122 C121 90.7(14) . . ?
O123 C122 H12E 113.5 . . ?
O123 C122 H12F 113.5 . . ?
C121 C122 H12E 113.5 . . ?
C121 C122 H12F 113.5 . . ?
H12E C122 H12F 110.8 . . ?
C107 O106 H106 109.5 . . ?
O106 C107 H10A 109.3 . . ?
O106 C107 H10B 109.3 . . ?
O106 C107 C108 111.5(12) . . ?
H10A C107 H10B 108.0 . . ?
C108 C107 H10A 109.3 . . ?
C108 C107 H10B 109.3 . . ?
C107 C108 H10C 109.5 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10C C108 H10D 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C101 O100 H100 109.5 . . ?
O100 C101 H10F 109.1 . . ?
O100 C101 H10G 109.1 . . ?
O100 C101 C102 112.4(15) . . ?
H10F C101 H10G 107.9 . . ?
C102 C101 H10F 109.1 . . ?
C102 C101 H10G 109.1 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
C101 C102 H10J 109.5 . . ?
H10H C102 H10I 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
C104 O103 H103 109.5 . . ?
O103 C104 H10K 109.3 . . ?
O103 C104 H10L 109.3 . . ?
O103 C104 C105 111.6(13) . . ?
H10K C104 H10L 108.0 . . ?
C105 C104 H10K 109.3 . . ?
C105 C104 H10L 109.3 . . ?
C104 C105 H10M 109.5 . . ?
C104 C105 H10N 109.5 . . ?
C104 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C110 O109 H109 109.5 . . ?
O109 C110 H11A 109.5 . . ?
O109 C110 H11B 109.5 . . ?
O109 C110 C111 110.7(15) . . ?
H11A C110 H11B 108.1 . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
S6 Ag4 S4A 108.85(9) . . ?
S6 Ag4 S5A 124.32(12) . . ?
S5A Ag4 S4A 84.17(8) . . ?
O15 Ag4 S6 117.0(2) . . ?
O15 Ag4 S4A 113.3(2) . . ?
O15 Ag4 S5A 104.9(2) . . ?
C63 O15 Ag4 111.8(8) . . ?
O15 C63 O16 129.2(12) . . ?
O15 C63 C64 115.3(12) . . ?
O16 C63 C64 115.5(12) . . ?
F10B C64 C63 113.1(15) . . ?
F10B C64 F11B 124(3) . . ?
F10B C64 F12B 88.8(16) . . ?
F11B C64 C63 115(2) . . ?
F11B C64 F12B 104.9(16) . . ?
F12B C64 C63 104.6(14) . . ?
F11 C64 C63 108.9(16) . . ?
F11 C64 F12 108.1(15) . . ?
F10 C64 C63 115.1(12) . . ?
F10 C64 F11 118.4(17) . . ?
F10 C64 F12 95.7(12) . . ?
F12 C64 C63 109.4(11) . . ?
Cl3 C115 H11F 111.3 . . ?
Cl3 C115 H11G 111.3 . . ?
Cl4 C115 Cl3 102.5(11) . . ?
Cl4 C115 H11F 111.3 . . ?
Cl4 C115 H11G 111.3 . . ?
H11F C115 H11G 109.2 . . ?
Cl1 C112 H11H 112.7 . . ?
Cl1 C112 H11I 112.7 . . ?
Cl2 C112 Cl1 94.9(11) . . ?
Cl2 C112 H11H 112.7 . . ?
Cl2 C112 H11I 112.7 . . ?
H11H C112 H11I 110.2 . . ?
Cl5 C118 Cl6 107.4(11) . . ?
Cl5 C118 H11J 110.2 . . ?
Cl5 C118 H11K 110.2 . . ?
Cl6 C118 H11J 110.2 . . ?
Cl6 C118 H11K 110.2 . . ?
H11J C118 H11K 108.5 . . ?
C36A S2A Ag3 95.1(4) . . ?
C37A S2A C36A 100.7(6) . . ?
C37A S2A Ag3 111.3(4) . . ?
S5 Ag2 S4 84.84(10) . . ?
O11 Ag2 S4 97.3(2) . . ?
O11 Ag2 S5 103.6(2) . . ?
O11 Ag2 S6A 112.5(2) . . ?
S6A Ag2 S4 119.25(10) . . ?
S6A Ag2 S5 131.98(11) . . ?
O13 Ag3 S1A 104.9(3) . . ?
O13 Ag3 S3A 94.8(3) . 2_656 ?
O13 Ag3 S2A 121.4(3) . . ?
S3A Ag3 S1A 124.52(14) 2_656 . ?
S3A Ag3 S2A 127.12(12) 2_656 . ?
S2A Ag3 S1A 84.59(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C35 H35A O1 0.99 2.32 3.003(13) 125.3 .
C35A H35D O1A 0.99 2.40 3.050(12) 122.6 .
O123 H123 O12 0.84 2.14 2.908(18) 152.3 1_546
O106 H106 O109 0.84 1.93 2.728(13) 158.0 1_554
O100 H100 O16 0.84 1.96 2.785(13) 169.2 .
O103 H103 O100 0.84 1.95 2.788(17) 173.3 .
C104 H10L F8B 0.99 2.37 3.14(5) 134.8 .
O109 H109 O9 0.84 1.98 2.815(15) 170.2 1_546

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S1 C34 C33 -169.5(7) . . . . ?
Ag1 S1 C35 C36 45.8(7) . . . . ?
Ag1 S2 C36 C35 41.4(8) . . . . ?
Ag1 S2 C37 C38 -177.8(6) . . . . ?
Ag1 S3 C38 C37 29.3(8) 2_785 . . . ?
Ag1 S3 C39 C40 161.9(6) 2_785 . . . ?
Ag1 O9 C57 O10 0.8(18) . . . . ?
Ag1 O9 C57 C58 -173.9(9) . . . . ?
S1 C35 C36 S2 -65.4(9) . . . . ?
S2 C37 C38 S3 175.8(5) . . . . ?
S3 C39 C40 O3 65.8(10) . . . . ?
S4 C43 C44 S5 60.7(13) . . . . ?
S5 C45 C46 S6 72.9(11) . . . . ?
S6 C47 C48 O7 -81.1(10) . . . . ?
O1 C4 C5 C6 179.4(10) . . . . ?
O1 C33 C34 S1 72.3(12) . . . . ?
O3 C11 C12 C13 -178.8(9) . . . . ?
O5 C18 C19 C20 177.8(9) . . . . ?
O5 C41 C42 S4 -159.4(11) . . . . ?
O7 C25 C26 C27 -175.5(10) . . . . ?
O9 C57 C58 F1 79.2(17) . . . . ?
O9 C57 C58 F2 -44.8(17) . . . . ?
O9 C57 C58 F3 -158.5(12) . . . . ?
O10 C57 C58 F1 -96.1(17) . . . . ?
O10 C57 C58 F2 139.8(15) . . . . ?
O10 C57 C58 F3 26.1(18) . . . . ?
O11 C59 C60 F4 155.8(13) . . . . ?
O11 C59 C60 F5 33.9(19) . . . . ?
O11 C59 C60 F6 -84.1(16) . . . . ?
O12 C59 C60 F4 -28.5(18) . . . . ?
O12 C59 C60 F5 -150.5(15) . . . . ?
O12 C59 C60 F6 91.5(15) . . . . ?
O13 C61 C62 F7B -5(4) . . . . ?
O13 C61 C62 F8B -130(3) . . . . ?
O13 C61 C62 F9B 100(4) . . . . ?
O13 C61 C62 F7 61(2) . . . . ?
O13 C61 C62 F8 -64(2) . . . . ?
O13 C61 C62 F9 174.0(15) . . . . ?
O14 C61 C62 F7B 170(4) . . . . ?
O14 C61 C62 F8B 44(4) . . . . ?
O14 C61 C62 F9B -86(4) . . . . ?
O14 C61 C62 F7 -124.9(18) . . . . ?
O14 C61 C62 F8 110.0(18) . . . . ?
O14 C61 C62 F9 -12(2) . . . . ?
C1 C2 C3 C4 1.8(14) . . . . ?
C1 C2 C3 C7 -174.6(9) . . . . ?
C1 C28 C55 C56 -65.7(12) . . . . ?
C2 C1 C6 O2 -179.8(8) . . . . ?
C2 C1 C6 C5 0.2(15) . . . . ?
C2 C1 C28 C24 92.8(12) . . . . ?
C2 C1 C28 C55 -33.2(14) . . . . ?
C2 C3 C4 O1 178.6(9) . . . . ?
C2 C3 C4 C5 1.0(16) . . . . ?
C2 C3 C7 C8 -106.5(11) . . . . ?
C2 C3 C7 C49 20.7(14) . . . . ?
C3 C4 C5 C6 -2.9(17) . . . . ?
C3 C7 C8 C9 36.7(15) . . . . ?
C3 C7 C8 C13 -145.8(10) . . . . ?
C3 C7 C49 C50 64.4(12) . . . . ?
C4 O1 C33 C34 128.0(12) . . . . ?
C4 C3 C7 C8 77.2(12) . . . . ?
C4 C3 C7 C49 -155.6(10) . . . . ?
C4 C5 C6 O2 -177.7(10) . . . . ?
C4 C5 C6 C1 2.3(16) . . . . ?
C6 C1 C2 C3 -2.3(14) . . . . ?
C6 C1 C28 C24 -91.6(12) . . . . ?
C6 C1 C28 C55 142.3(10) . . . . ?
C7 C3 C4 O1 -4.8(15) . . . . ?
C7 C3 C4 C5 177.6(10) . . . . ?
C7 C8 C9 C10 177.4(10) . . . . ?
C7 C8 C13 O4 -1.5(15) . . . . ?
C7 C8 C13 C12 -179.7(10) . . . . ?
C8 C7 C49 C50 -166.6(9) . . . . ?
C8 C9 C10 C11 2.4(15) . . . . ?
C8 C9 C10 C14 -170.0(9) . . . . ?
C9 C8 C13 O4 176.1(9) . . . . ?
C9 C8 C13 C12 -2.1(15) . . . . ?
C9 C10 C11 O3 176.8(8) . . . . ?
C9 C10 C11 C12 -2.5(14) . . . . ?
C9 C10 C14 C15 -34.0(13) . . . . ?
C9 C10 C14 C51 94.6(11) . . . . ?
C10 C11 C12 C13 0.5(14) . . . . ?
C10 C14 C15 C16 103.1(10) . . . . ?
C10 C14 C15 C20 -77.7(11) . . . . ?
C10 C14 C51 C52 168.4(8) . . . . ?
C11 O3 C40 C39 88.1(10) . . . . ?
C11 C10 C14 C15 153.7(8) . . . . ?
C11 C10 C14 C51 -77.7(11) . . . . ?
C11 C12 C13 O4 -176.2(9) . . . . ?
C11 C12 C13 C8 1.9(15) . . . . ?
C13 C8 C9 C10 -0.1(16) . . . . ?
C14 C10 C11 O3 -10.4(13) . . . . ?
C14 C10 C11 C12 170.2(9) . . . . ?
C14 C15 C16 C17 176.8(9) . . . . ?
C14 C15 C20 O6 1.2(13) . . . . ?
C14 C15 C20 C19 -177.5(9) . . . . ?
C15 C14 C51 C52 -64.6(11) . . . . ?
C15 C16 C17 C18 0.9(15) . . . . ?
C15 C16 C17 C21 -177.7(9) . . . . ?
C16 C15 C20 O6 -179.6(8) . . . . ?
C16 C15 C20 C19 1.7(14) . . . . ?
C16 C17 C18 O5 -178.4(9) . . . . ?
C16 C17 C18 C19 1.4(16) . . . . ?
C16 C17 C21 C22 -112.6(12) . . . . ?
C16 C17 C21 C53 15.5(15) . . . . ?
C17 C18 C19 C20 -2.0(16) . . . . ?
C17 C21 C22 C23 39.2(15) . . . . ?
C17 C21 C22 C27 -143.6(10) . . . . ?
C17 C21 C53 C54 66.7(14) . . . . ?
C18 O5 C41 C42 176.8(11) . . . . ?
C18 C17 C21 C22 68.8(13) . . . . ?
C18 C17 C21 C53 -163.0(10) . . . . ?
C18 C19 C20 O6 -178.3(9) . . . . ?
C18 C19 C20 C15 0.3(15) . . . . ?
C20 C15 C16 C17 -2.4(14) . . . . ?
C21 C17 C18 O5 0.3(15) . . . . ?
C21 C17 C18 C19 -179.9(10) . . . . ?
C21 C22 C23 C24 177.2(10) . . . . ?
C21 C22 C27 O8 4.0(15) . . . . ?
C21 C22 C27 C26 -177.6(11) . . . . ?
C22 C21 C53 C54 -165.6(10) . . . . ?
C22 C23 C24 C25 0.5(15) . . . . ?
C22 C23 C24 C28 -178.4(10) . . . . ?
C23 C22 C27 O8 -178.7(9) . . . . ?
C23 C22 C27 C26 -0.3(16) . . . . ?
C23 C24 C25 O7 175.5(9) . . . . ?
C23 C24 C25 C26 -0.8(15) . . . . ?
C23 C24 C28 C1 -30.8(14) . . . . ?
C23 C24 C28 C55 97.3(11) . . . . ?
C24 C25 C26 C27 0.5(17) . . . . ?
C24 C28 C55 C56 165.5(9) . . . . ?
C25 O7 C48 C47 174.4(9) . . . . ?
C25 C24 C28 C1 150.3(10) . . . . ?
C25 C24 C28 C55 -81.6(12) . . . . ?
C25 C26 C27 O8 178.3(10) . . . . ?
C25 C26 C27 C22 0.1(17) . . . . ?
C27 C22 C23 C24 0.0(16) . . . . ?
C28 C1 C2 C3 173.4(9) . . . . ?
C28 C1 C6 O2 4.3(14) . . . . ?
C28 C1 C6 C5 -175.7(9) . . . . ?
C28 C24 C25 O7 -5.5(14) . . . . ?
C28 C24 C25 C26 178.3(10) . . . . ?
C29 O2 C6 C1 -161.7(10) . . . . ?
C29 O2 C6 C5 18.3(15) . . . . ?
C30 O4 C13 C8 -169.5(10) . . . . ?
C30 O4 C13 C12 8.7(14) . . . . ?
C31 O6 C20 C15 -172.7(8) . . . . ?
C31 O6 C20 C19 6.0(13) . . . . ?
C32 O8 C27 C22 172.2(12) . . . . ?
C32 O8 C27 C26 -6.2(17) . . . . ?
C33 O1 C4 C3 137.5(12) . . . . ?
C33 O1 C4 C5 -44.8(16) . . . . ?
C34 S1 C35 C36 -66.7(9) . . . . ?
C35 S1 C34 C33 -65.8(9) . . . . ?
C36 S2 C37 C38 -75.6(8) . . . . ?
C37 S2 C36 C35 -71.2(8) . . . . ?
C38 S3 C39 C40 -87.1(8) . . . . ?
C39 S3 C38 C37 -77.7(8) . . . . ?
C40 O3 C11 C10 168.4(8) . . . . ?
C40 O3 C11 C12 -12.3(13) . . . . ?
C41 O5 C18 C17 -152.3(13) . . . . ?
C41 O5 C18 C19 27.9(17) . . . . ?
C42 S4 C43 C44 52.4(10) . . . . ?
C43 S4 C42 C41 59.3(12) . . . . ?
C44 S5 C45 C46 80.7(10) . . . . ?
C45 S5 C44 C43 77.8(11) . . . . ?
C46 S6 C47 C48 75.6(10) . . . . ?
C47 S6 C46 C45 -129.1(10) . . . . ?
C48 O7 C25 C24 144.1(9) . . . . ?
C48 O7 C25 C26 -39.6(14) . . . . ?
C49 C7 C8 C9 -92.7(12) . . . . ?
C49 C7 C8 C13 84.7(12) . . . . ?
C51 C14 C15 C16 -23.1(13) . . . . ?
C51 C14 C15 C20 156.1(9) . . . . ?
C53 C21 C22 C23 -89.9(12) . . . . ?
C53 C21 C22 C27 87.3(12) . . . . ?
C59 O11 Ag2B S4 -4.5(16) . . . . ?
C59 O11 Ag2B S5 -92.2(13) . . . . ?
C59 O11 Ag2B S6A 134.1(12) . . . . ?
S1A C35A C36A S2B 29.7(14) . . . . ?
S1A C35A C36A S2A 79.5(9) . . . . ?
S3A C39A C40A O3A -66.8(10) . . . . ?
S4A C43A C44A S5A -61.3(9) . . . . ?
S5A C45A C46A S6A -74.1(9) . . . . ?
S6A C47A C48A O7A 78.1(9) . . . . ?
O1A C4A C5A C6A 178.5(9) . . . . ?
O1A C33A C34A S1A -71.0(14) . . . . ?
O3A C11A C12A C13A 177.5(8) . . . . ?
O5A C18A C19A C20A 178.3(8) . . . . ?
O5A C41A C42A S4A 84.4(11) . . . . ?
O7A C25A C26A C27A 170.9(9) . . . . ?
C1A C2A C3A C4A -3.8(14) . . . . ?
C1A C2A C3A C7A 172.1(8) . . . . ?
C1A C28A C55A C56A 168.9(9) . . . . ?
C2A C1A C6A O2A -176.8(8) . . . . ?
C2A C1A C6A C5A 2.2(14) . . . . ?
C2A C1A C28A C24A -102.8(10) . . . . ?
C2A C1A C28A C55A 22.9(13) . . . . ?
C2A C3A C4A O1A -175.7(8) . . . . ?
C2A C3A C4A C5A 3.8(14) . . . . ?
C2A C3A C7A C8A 103.9(10) . . . . ?
C2A C3A C7A C49A -22.9(13) . . . . ?
C3A C4A C5A C6A -0.9(15) . . . . ?
C3A C7A C8A C9A -26.2(13) . . . . ?
C3A C7A C8A C13A 158.5(8) . . . . ?
C3A C7A C49A C50A -63.5(12) . . . . ?
C4A O1A C33A C34A -156.9(10) . . . . ?
C4A C3A C7A C8A -80.4(11) . . . . ?
C4A C3A C7A C49A 152.9(9) . . . . ?
C4A C5A C6A O2A 176.7(9) . . . . ?
C4A C5A C6A C1A -2.2(15) . . . . ?
C6A C1A C2A C3A 1.0(13) . . . . ?
C6A C1A C28A C24A 78.9(11) . . . . ?
C6A C1A C28A C55A -155.4(9) . . . . ?
C7A C3A C4A O1A 8.3(13) . . . . ?
C7A C3A C4A C5A -172.2(9) . . . . ?
C7A C8A C9A C10A -178.1(9) . . . . ?
C7A C8A C13A O4A -2.6(12) . . . . ?
C7A C8A C13A C12A -179.8(9) . . . . ?
C8A C7A C49A C50A 167.7(9) . . . . ?
C8A C9A C10A C11A -1.6(14) . . . . ?
C8A C9A C10A C14A 175.9(9) . . . . ?
C9A C8A C13A O4A -178.2(8) . . . . ?
C9A C8A C13A C12A 4.6(13) . . . . ?
C9A C10A C11A O3A -175.7(8) . . . . ?
C9A C10A C11A C12A 4.2(13) . . . . ?
C9A C10A C14A C15A 25.4(12) . . . . ?
C9A C10A C14A C51A -103.2(10) . . . . ?
C10A C11A C12A C13A -2.3(14) . . . . ?
C10A C14A C15A C16A -103.3(10) . . . . ?
C10A C14A C15A C20A 75.4(11) . . . . ?
C10A C14A C51A C52A -164.7(8) . . . . ?
C11A O3A C40A C39A -80.2(10) . . . . ?
C11A C10A C14A C15A -157.2(8) . . . . ?
C11A C10A C14A C51A 74.2(11) . . . . ?
C11A C12A C13A O4A -179.1(8) . . . . ?
C11A C12A C13A C8A -2.2(14) . . . . ?
C13A C8A C9A C10A -2.7(14) . . . . ?
C14A C10A C11A O3A 6.8(12) . . . . ?
C14A C10A C11A C12A -173.3(8) . . . . ?
C14A C15A C16A C17A -179.2(9) . . . . ?
C14A C15A C20A O6A 1.6(12) . . . . ?
C14A C15A C20A C19A -177.3(8) . . . . ?
C15A C14A C51A C52A 68.0(11) . . . . ?
C15A C16A C17A C18A -4.2(14) . . . . ?
C15A C16A C17A C21A 174.7(9) . . . . ?
C16A C15A C20A O6A -179.7(8) . . . . ?
C16A C15A C20A C19A 1.4(13) . . . . ?
C16A C17A C18A O5A -175.0(8) . . . . ?
C16A C17A C18A C19A 2.7(13) . . . . ?
C16A C17A C21A C22A 113.4(10) . . . . ?
C16A C17A C21A C53A -12.7(13) . . . . ?
C17A C18A C19A C20A 0.6(14) . . . . ?
C17A C21A C22A C23A -39.3(12) . . . . ?
C17A C21A C22A C27A 142.1(9) . . . . ?
C17A C21A C53A C54A -67.6(11) . . . . ?
C18A O5A C41A C42A 177.3(8) . . . . ?
C18A C17A C21A C22A -67.7(10) . . . . ?
C18A C17A C21A C53A 166.2(9) . . . . ?
C18A C19A C20A O6A 178.4(9) . . . . ?
C18A C19A C20A C15A -2.7(14) . . . . ?
C20A C15A C16A C17A 2.1(14) . . . . ?
C21A C17A C18A O5A 6.1(13) . . . . ?
C21A C17A C18A C19A -176.2(8) . . . . ?
C21A C22A C23A C24A 179.1(9) . . . . ?
C21A C22A C27A O8A -4.4(13) . . . . ?
C21A C22A C27A C26A 179.4(9) . . . . ?
C22A C21A C53A C54A 166.0(8) . . . . ?
C22A C23A C24A C25A 2.1(14) . . . . ?
C22A C23A C24A C28A -178.4(9) . . . . ?
C23A C22A C27A O8A 176.8(8) . . . . ?
C23A C22A C27A C26A 0.7(14) . . . . ?
C23A C24A C25A O7A -172.8(8) . . . . ?
C23A C24A C25A C26A -0.6(14) . . . . ?
C23A C24A C28A C1A 39.9(12) . . . . ?
C23A C24A C28A C55A -88.0(10) . . . . ?
C24A C25A C26A C27A -0.7(14) . . . . ?
C24A C28A C55A C56A -63.3(11) . . . . ?
C25A O7A C48A C47A -165.7(8) . . . . ?
C25A C24A C28A C1A -140.6(9) . . . . ?
C25A C24A C28A C55A 91.4(10) . . . . ?
C25A C26A C27A O8A -175.1(9) . . . . ?
C25A C26A C27A C22A 0.7(15) . . . . ?
C27A C22A C23A C24A -2.2(14) . . . . ?
C28A C1A C2A C3A -177.4(9) . . . . ?
C28A C1A C6A O2A 1.6(12) . . . . ?
C28A C1A C6A C5A -179.4(9) . . . . ?
C28A C24A C25A O7A 7.7(13) . . . . ?
C28A C24A C25A C26A 179.9(9) . . . . ?
C29A O2A C6A C1A 161.7(9) . . . . ?
C29A O2A C6A C5A -17.3(13) . . . . ?
C30A O4A C13A C8A 175.8(9) . . . . ?
C30A O4A C13A C12A -7.2(14) . . . . ?
C31A O6A C20A C15A 175.7(9) . . . . ?
C31A O6A C20A C19A -5.4(14) . . . . ?
C32A O8A C27A C22A -168.2(9) . . . . ?
C32A O8A C27A C26A 7.8(14) . . . . ?
C33A O1A C4A C3A -149.6(11) . . . . ?
C33A O1A C4A C5A 30.9(14) . . . . ?
C34A S1A C35A C36A 60.2(10) . . . . ?
C35A S1A C34A C33A 72.3(11) . . . . ?
C35A C36A S2A C37A -173.2(8) . . . . ?
C35A C36A S2A Ag3 -60.4(8) . . . . ?
C38A S3A C39A C40A 83.5(8) . . . . ?
C38A C37A S2B C36A 46.2(16) . . . . ?
C38A C37A S2B Ag3B 156.2(11) . . . . ?
C38A C37A S2A C36A -71.6(9) . . . . ?
C38A C37A S2A Ag3 -171.3(7) . . . . ?
C39A S3A C38A C37A 91.5(9) . . . . ?
C40A O3A C11A C10A -177.1(8) . . . . ?
C40A O3A C11A C12A 3.0(12) . . . . ?
C41A O5A C18A C17A -125.5(10) . . . . ?
C41A O5A C18A C19A 56.8(12) . . . . ?
C42A S4A C43A C44A -53.7(8) . . . . ?
C43A S4A C42A C41A -67.2(9) . . . . ?
C44A S5A C45A C46A -79.3(8) . . . . ?
C45A S5A C44A C43A -76.6(8) . . . . ?
C46A S6A C47A C48A -72.8(9) . . . . ?
C47A S6A C46A C45A 138.0(8) . . . . ?
C48A O7A C25A C24A -148.5(9) . . . . ?
C48A O7A C25A C26A 39.5(13) . . . . ?
C49A C7A C8A C9A 102.0(10) . . . . ?
C49A C7A C8A C13A -73.3(11) . . . . ?
C51A C14A C15A C16A 22.1(13) . . . . ?
C51A C14A C15A C20A -159.3(9) . . . . ?
C53A C21A C22A C23A 89.3(11) . . . . ?
C53A C21A C22A C27A -89.4(10) . . . . ?
Ag2B S4 C42 C41 161.6(10) . . . . ?
Ag2B S4 C43 C44 -68.1(10) . . . . ?
Ag2B S5 C44 C43 -15.1(11) . . . . ?
Ag2B S5 C45 C46 179.4(10) . . . . ?
Ag2B O11 C59 O12 47(2) . . . . ?
Ag2B O11 C59 C60 -138.7(13) . . . . ?
Ag2B C59 C60 F4 119.8(15) . . . . ?
Ag2B C59 C60 F5 -2(2) . . . . ?
Ag2B C59 C60 F6 -120.1(15) . . . . ?
Ag2B S6A C46A C45A 34.8(9) . . . . ?
Ag2B S6A C47A C48A 46.0(8) . . . . ?
Ag3B O13 C61 O14 -12(2) . . . . ?
Ag3B O13 C61 C62 161.9(11) . . . . ?
Ag3B C61 C62 F7B 22(5) . . . . ?
Ag3B C61 C62 F8B -104(4) . . . . ?
Ag3B C61 C62 F9B 126(4) . . . . ?
Ag3B S1A C34A C33A 177.2(9) . . . . ?
Ag3B S1A C35A C36A -39.2(9) . . . . ?
Ag3B S3A C38A C37A -13.9(10) 2_656 . . . ?
Ag3B S3A C39A C40A -155.0(7) 2_656 . . . ?
Ag4B S6 C46 C45 2.2(11) . . . . ?
Ag4B S6 C47 C48 -40.2(11) . . . . ?
Ag4B S4A C42A C41A -164.0(8) . . . . ?
Ag4B S4A C43A C44A 35.7(8) . . . . ?
Ag4B S5A C44A C43A 47.2(8) . . . . ?
Ag4B S5A C45A C46A 171.6(6) . . . . ?
S2B C37A C38A S3A -138.3(12) . . . . ?
Ag4 S6 C46 C45 -14.0(11) . . . . ?
Ag4 S6 C47 C48 -42.4(10) . . . . ?
Ag4 S4A C42A C41A -167.3(7) . . . . ?
Ag4 S4A C43A C44A 53.6(7) . . . . ?
Ag4 S5A C44A C43A 28.6(8) . . . . ?
Ag4 S5A C45A C46A 176.1(7) . . . . ?
Ag4 O15 C63 O16 -20.8(17) . . . . ?
Ag4 O15 C63 C64 159.0(8) . . . . ?
O15 C63 C64 F10B -122.9(17) . . . . ?
O15 C63 C64 F11B 87(2) . . . . ?
O15 C63 C64 F12B -27.9(17) . . . . ?
O15 C63 C64 F11 -84.5(19) . . . . ?
O15 C63 C64 F10 51.3(18) . . . . ?
O15 C63 C64 F12 157.6(12) . . . . ?
O16 C63 C64 F10B 56.9(19) . . . . ?
O16 C63 C64 F11B -93(2) . . . . ?
O16 C63 C64 F12B 151.9(15) . . . . ?
O16 C63 C64 F11 95.4(18) . . . . ?
O16 C63 C64 F10 -128.9(14) . . . . ?
O16 C63 C64 F12 -22.5(16) . . . . ?
S2A C37A C38A S3A -68.9(10) . . . . ?
Ag2 S4 C42 C41 158.1(10) . . . . ?
Ag2 S4 C43 C44 -52.0(9) . . . . ?
Ag2 S5 C44 C43 -28.8(11) . . . . ?
Ag2 S5 C45 C46 -175.6(9) . . . . ?
Ag2 O11 C59 O12 43(2) . . . . ?
Ag2 O11 C59 C60 -142.8(10) . . . . ?
Ag2 S6A C46A C45A 20.4(9) . . . . ?
Ag2 S6A C47A C48A 46.7(8) . . . . ?
Ag3 O13 C61 O14 -2(2) . . . . ?
Ag3 O13 C61 C62 171.7(10) . . . . ?
Ag3 S1A C34A C33A 171.6(9) . . . . ?
Ag3 S1A C35A C36A -46.9(8) . . . . ?
Ag3 S3A C38A C37A -13.1(9) 2_656 . . . ?
Ag3 S3A C39A C40A -164.8(6) 2_656 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.021 0.189 0.522 137.0 24.5 ?
2 0.021 0.811 0.478 137.0 25.3 ?
3 0.368 0.939 0.134 26.0 0.0 ?
4 0.632 0.061 0.866 26.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, ethanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-C
_database_code_depnum_ccdc_archive 'CCDC 1449684'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_vrf_PLAT375_1-C                 
;
PROBLEM: Strange C-O-H Geometry (C-O  >   1.45 Ang) .....       O115 Check 
RESPONSE: Ethanol molecule with unresolved disorder.
;
_shelxl_version_number           2014/6
_chemical_name_common            
;
n-Ag3[C-ethyl tetramethoxy resorcinarene bis-thiacrown][trifluoroacetate]3 ethanol solvate hydrate
;
_chemical_name_systematic        
'n-Ag3[C-ethyl tetramethoxy resorcinarene bis-thiacrown][trifluoroacetate]3 ethanol solvate hydrate'
_chemical_formula_moiety         'C62 H76 Ag3 F9 O14 S6, 5(C2 H6 O), 0.5(O H2)'
_chemical_formula_sum            'C72 H107 Ag3 F9 O19.50 S6'
_chemical_formula_weight         1971.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4639(3)
_cell_length_b                   17.1573(5)
_cell_length_c                   19.8936(8)
_cell_angle_alpha                67.754(3)
_cell_angle_beta                 71.544(3)
_cell_angle_gamma                88.853(2)
_cell_volume                     4306.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12267
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.9600
_cell_measurement_theta_min      4.4480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2026
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26379
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.242
_diffrn_reflns_theta_min         3.975
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -73.00   34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   77.0000    0.0000 107

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00   34.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   77.0000  120.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -70.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   57.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   99.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -45.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
  5 omega   24.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  136.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -61.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  7 omega  106.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  125.0000  -30.0000 72

#__ type_ start__ end____ width___ exp.time_
  8 omega   61.00  169.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   15.0000   60.0000 108

#__ type_ start__ end____ width___ exp.time_
  9 omega   31.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 10 omega   82.00  172.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   30.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00  122.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601 -125.0000 -180.0000 89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0467315000
_diffrn_orient_matrix_UB_12      0.0895361000
_diffrn_orient_matrix_UB_13      -0.0206585000
_diffrn_orient_matrix_UB_21      0.0249502000
_diffrn_orient_matrix_UB_22      0.0189035000
_diffrn_orient_matrix_UB_23      -0.0862940000
_diffrn_orient_matrix_UB_31      -0.0998351000
_diffrn_orient_matrix_UB_32      0.0340654000
_diffrn_orient_matrix_UB_33      0.0023179000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13182
_reflns_number_total             16614
_reflns_odcompleteness_completeness 98.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         3.154
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         16614
_refine_ls_number_restraints     280
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1727P)²+7.8548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.2720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C62-C61
 1.54 with sigma of 0.02
 F7-C62 = F8-C62 = F9-C62
 1.39 with sigma of 0.02
 F7-F8
 2.27 with sigma of 0.02
 F7-F9
 2.27 with sigma of 0.02
 F9-F8
 2.27 with sigma of 0.02
 F9B-F7B
 2.27 with sigma of 0.02
 O9-C57 = O10-C57
 1.2 with sigma of 0.02
 C57-C58
 1.54 with sigma of 0.02
 F2-C58 = F3-C58 = F1-C58
 1.39 with sigma of 0.02
 F3-F2
 2.27 with sigma of 0.02
 F3-F1
 2.27 with sigma of 0.02
 F2-F1
 2.27 with sigma of 0.02
 O14-C61 = O13-C61 = O14B-C61B = O13B-C61B
 1.2 with sigma of 0.02
 F8B-F7B
 2.27 with sigma of 0.02
 F8B-F9B
 2.27 with sigma of 0.02
 C61B-C62B
 1.54 with sigma of 0.02
 F9B-C62B
 1.39 with sigma of 0.02
 F7B-C62B
 1.39 with sigma of 0.02
 F8B-C62B
 1.39 with sigma of 0.02
 O13B-C62B
 2.3 with sigma of 0.02
 O103-C104
 1.43 with sigma of 0.02
 C104-C105
 1.54 with sigma of 0.02
 O103-C105
 2.42 with sigma of 0.02
 C108-C107
 1.54 with sigma of 0.02
 O106-C107
 1.43 with sigma of 0.02
 C110-O109
 1.54 with sigma of 0.02
 O109-C110
 1.43 with sigma of 0.02
 C110-C111
 1.43 with sigma of 0.02
 C110-C111
 1.54 with sigma of 0.02
 O109-C111
 2.42 with sigma of 0.02
 O112-C113
 1.43 with sigma of 0.02
 C114-C113
 1.54 with sigma of 0.02
 O115-C116
 1.43 with sigma of 0.02
 C117-C116
 1.54 with sigma of 0.02
 O115-C117
 2.42 with sigma of 0.02
 O5-C41 \\sim O5-C41B
 with sigma of 0.02
 C42B-C41B \\sim C42-C41
 with sigma of 0.02
 S4-C42B \\sim S4-C42
 with sigma of 0.02
3. Rigid bond restraints
 O119
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F7, F8, F9, C62, C61, O13, O14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C61B, C62B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C41B, C41, C42, C42B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C102, C101, O100
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F3, C58, F1, F2, C57, O10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C105, C104, O103
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C108, C107, O106
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O109, C110, C111
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O109, C110, C111
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C113, C114, O112
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C117, C116, O115
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O119: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
F7 \\sim F8 \\sim F9 \\sim C62 \\sim C61 \\sim O13 \\sim O14: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C41 \\sim C41B \\sim C42 \\sim C42B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C101 \\sim C102 \\sim O100: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C57 \\sim F3 \\sim C58 \\sim F1 \\sim F2 \\sim O10: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C61B \\sim C62B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C105 \\sim C104 \\sim O103: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C108 \\sim C107 \\sim O106: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O109 \\sim C110 \\sim C111: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O109 \\sim C110 \\sim C111: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C113 \\sim C114 \\sim O112: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C117 \\sim O115 \\sim C116: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(F9B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F7B) = Uanis(F9B) = Uanis(F8B)
5. Others
 Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=Sof(H42C)=Sof(H42D)=1-FVAR(1)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=FVAR(1)
 Fixed Sof: F7(0.6) F8(0.6) F9(0.6) O13(0.6) O14(0.6) C61(0.6) C62(0.6)
 F7B(0.4) F8B(0.4) F9B(0.4) O13B(0.4) O14B(0.4) C61B(0.4) C62B(0.4) O109(0.6)
 H109(0.6) C110(0.6) H11A(0.6) H11B(0.6) C111(0.6) H11C(0.6) H11D(0.6)
 H11E(0.6) O112(0.4) H112(0.4) C113(0.4) H11F(0.4) H11G(0.4) C114(0.4)
 H11H(0.4) H11I(0.4) H11J(0.4) O119(0.5)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C51(H51A,H51B), C53(H53A,
 H53B), C55(H55A,H55B), C41B(H41C,H41D), C42B(H42C,H42D), C110(H11A,H11B),
 C107(H10A,H10B), C101(H10F,H10G), C113(H11F,H11G), C104(H10K,H10L), C116(H11K,
 H11L)
6.c Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C114(H11H,H11I,H11J), C105(H10M,H10N,H10O), C117(H11M,
 H11N,H11O)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26)
6.e Tetrahedral OH refined with riding coordinates:
 O109(H109), O106(H106), O100(H100), O112(H112), O103(H103), O115(H115)
6.f Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C50(H50A,H50B,
 H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C),
 C111(H11C,H11D,H11E), C108(H10C,H10D,H10E), C102(H10H,H10I,H10J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.31318(4) 0.47106(4) 0.13412(3) 0.06718(19) Uani 1 1 d . . . . .
Ag2 Ag 0.81930(6) 0.76868(4) -0.24859(4) 0.0824(2) Uani 1 1 d . . . . .
Ag3 Ag 0.00261(4) 0.99895(4) 0.64974(3) 0.06625(19) Uani 1 1 d . . . . .
S1 S 0.38808(15) 0.44051(11) 0.24150(11) 0.0619(4) Uani 1 1 d . . . . .
S2 S 0.42641(15) 0.61340(11) 0.06380(12) 0.0688(5) Uani 1 1 d . . . . .
S3 S 0.72038(14) 0.65871(11) -0.11196(10) 0.0608(4) Uani 1 1 d . . . . .
S4 S 0.17269(12) 1.08220(13) 0.26578(11) 0.0588(4) Uani 1 1 d . . . . .
S5 S 0.08321(19) 0.89714(13) 0.43073(14) 0.0768(6) Uani 1 1 d . . . . .
S6 S 0.14245(12) 0.91170(12) 0.63132(9) 0.0556(4) Uani 1 1 d . . . . .
F1 F 0.1294(17) 0.7314(13) 0.0911(14) 0.349(11) Uani 1 1 d D U . . .
F2 F 0.0213(15) 0.6248(13) 0.1855(10) 0.320(10) Uani 1 1 d D U . . .
F3 F 0.0198(16) 0.668(2) 0.0634(14) 0.409(14) Uani 1 1 d D U . . .
F4 F 0.8514(6) 0.8100(4) -0.5356(3) 0.104(2) Uani 1 1 d . . . . .
F5 F 0.8817(8) 0.6906(5) -0.4711(5) 0.148(4) Uani 1 1 d . . . . .
F6 F 0.7373(6) 0.7171(6) -0.4519(4) 0.133(3) Uani 1 1 d . . . . .
F7 F 0.0897(15) 1.2276(10) 0.7315(14) 0.178(8) Uani 0.6 1 d D U P A 1
F8 F 0.0488(16) 1.1119(17) 0.8428(11) 0.255(13) Uani 0.6 1 d D U P A 1
F9 F 0.2034(13) 1.1442(12) 0.7603(10) 0.155(6) Uani 0.6 1 d D U P A 1
O1 O 0.4082(4) 0.5671(3) 0.3249(3) 0.0527(10) Uani 1 1 d . . . . .
O2 O 0.2517(3) 0.7313(3) 0.4715(3) 0.0510(10) Uani 1 1 d . . . . .
O3 O 0.7713(4) 0.7367(3) 0.0031(3) 0.0585(11) Uani 1 1 d . . . . .
O4 O 0.6956(4) 0.5072(3) 0.2560(3) 0.0687(14) Uani 1 1 d . . . . .
O5 O 0.3761(4) 1.0169(3) 0.1856(3) 0.0557(11) Uani 1 1 d . . . . .
O6 O 0.5114(4) 0.8441(3) 0.0421(2) 0.0502(10) Uani 1 1 d . . . . .
O7 O 0.3688(3) 0.9074(3) 0.5377(2) 0.0439(9) Uani 1 1 d . . . . .
O8 O 0.4724(3) 1.1415(2) 0.2868(2) 0.0480(9) Uani 1 1 d . . . . .
O9 O 0.1754(9) 0.5423(11) 0.1538(9) 0.219(9) Uani 1 1 d D . . . .
O10 O 0.1926(13) 0.5901(15) 0.0265(13) 0.268(10) Uani 1 1 d D U . . .
O11 O 0.8105(5) 0.7195(4) -0.3387(4) 0.0806(16) Uani 1 1 d . . . . .
O12 O 0.8478(5) 0.8557(3) -0.4225(3) 0.0764(16) Uani 1 1 d . . . . .
O13 O 0.0728(12) 1.0347(10) 0.7244(9) 0.113(5) Uani 0.6 1 d D U P A 1
O14 O -0.0313(14) 1.1207(10) 0.7190(11) 0.115(4) Uani 0.6 1 d D U P A 1
C1 C 0.4235(4) 0.7318(3) 0.4330(3) 0.0401(11) Uani 1 1 d . . . . .
C2 C 0.5069(5) 0.7014(4) 0.3960(3) 0.0431(12) Uani 1 1 d . . . . .
H2 H 0.5678 0.7205 0.3939 0.052 Uiso 1 1 calc R . . . .
C3 C 0.5034(4) 0.6440(3) 0.3620(3) 0.0402(11) Uani 1 1 d . . . . .
C4 C 0.4126(5) 0.6195(3) 0.3632(3) 0.0431(12) Uani 1 1 d . . . . .
C5 C 0.3274(5) 0.6497(3) 0.3969(4) 0.0448(12) Uani 1 1 d . . . . .
H5 H 0.2675 0.6339 0.3950 0.054 Uiso 1 1 calc R . . . .
C6 C 0.3328(5) 0.7038(3) 0.4335(3) 0.0414(11) Uani 1 1 d . . . . .
C7 C 0.5928(5) 0.6039(4) 0.3310(3) 0.0456(12) Uani 1 1 d . . . . .
H7 H 0.5699 0.5443 0.3466 0.055 Uiso 1 1 calc R . . . .
C8 C 0.6395(5) 0.6398(4) 0.2430(3) 0.0487(13) Uani 1 1 d . . . . .
C9 C 0.6367(4) 0.7232(4) 0.1961(3) 0.0430(12) Uani 1 1 d . . . . .
H9 H 0.6030 0.7584 0.2190 0.052 Uiso 1 1 calc R . . . .
C10 C 0.6821(5) 0.7566(4) 0.1163(3) 0.0454(12) Uani 1 1 d . . . . .
C11 C 0.7302(5) 0.7020(4) 0.0834(4) 0.0530(14) Uani 1 1 d . . . . .
C12 C 0.7371(6) 0.6193(5) 0.1286(4) 0.0597(16) Uani 1 1 d . . . . .
H12 H 0.7709 0.5841 0.1057 0.072 Uiso 1 1 calc R . . . .
C13 C 0.6933(5) 0.5891(4) 0.2080(4) 0.0569(16) Uani 1 1 d . . . . .
C14 C 0.6889(5) 0.8502(4) 0.0660(3) 0.0454(12) Uani 1 1 d . . . . .
H14 H 0.6841 0.8532 0.0171 0.054 Uiso 1 1 calc R . . . .
C15 C 0.6046(5) 0.8926(3) 0.0996(3) 0.0422(12) Uani 1 1 d . . . . .
C16 C 0.6105(4) 0.9378(4) 0.1434(3) 0.0423(12) Uani 1 1 d . . . . .
H16 H 0.6683 0.9394 0.1542 0.051 Uiso 1 1 calc R . . . .
C17 C 0.5369(4) 0.9806(3) 0.1718(3) 0.0402(11) Uani 1 1 d . . . . .
C18 C 0.4498(4) 0.9756(4) 0.1568(3) 0.0420(12) Uani 1 1 d . . . . .
C19 C 0.4388(4) 0.9297(4) 0.1144(3) 0.0433(12) Uani 1 1 d . . . . .
H19 H 0.3800 0.9260 0.1055 0.052 Uiso 1 1 calc R . . . .
C20 C 0.5158(5) 0.8899(4) 0.0859(3) 0.0429(12) Uani 1 1 d . . . . .
C21 C 0.5493(5) 1.0377(4) 0.2118(3) 0.0440(12) Uani 1 1 d . . . . .
H21 H 0.5195 1.0890 0.1902 0.053 Uiso 1 1 calc R . . . .
C22 C 0.4962(4) 1.0021(4) 0.2984(3) 0.0392(11) Uani 1 1 d . . . . .
C23 C 0.4828(4) 0.9163(3) 0.3444(3) 0.0381(11) Uani 1 1 d . . . . .
H23 H 0.5041 0.8787 0.3206 0.046 Uiso 1 1 calc R . . . .
C24 C 0.4393(4) 0.8831(3) 0.4244(3) 0.0383(11) Uani 1 1 d . . . . .
C25 C 0.4081(4) 0.9409(4) 0.4587(3) 0.0385(11) Uani 1 1 d . . . . .
C26 C 0.4187(4) 1.0276(3) 0.4145(3) 0.0389(11) Uani 1 1 d . . . . .
H26 H 0.3970 1.0652 0.4381 0.047 Uiso 1 1 calc R . . . .
C27 C 0.4620(4) 1.0576(3) 0.3346(3) 0.0389(11) Uani 1 1 d . . . . .
C28 C 0.4277(5) 0.7888(3) 0.4751(3) 0.0423(12) Uani 1 1 d . . . . .
H28 H 0.3642 0.7769 0.5162 0.051 Uiso 1 1 calc R . . . .
C29 C 0.1590(6) 0.6890(6) 0.4869(6) 0.080(3) Uani 1 1 d . . . . .
H29A H 0.1465 0.7022 0.4395 0.120 Uiso 1 1 calc GR . . . .
H29B H 0.1086 0.7075 0.5205 0.120 Uiso 1 1 calc GR . . . .
H29C H 0.1596 0.6289 0.5112 0.120 Uiso 1 1 calc GR . . . .
C30 C 0.7674(12) 0.4621(8) 0.2277(9) 0.160(8) Uani 1 1 d . . . . .
H30A H 0.7613 0.4063 0.2664 0.240 Uiso 1 1 calc R . . . .
H30B H 0.7597 0.4580 0.1829 0.240 Uiso 1 1 calc R . . . .
H30C H 0.8310 0.4909 0.2140 0.240 Uiso 1 1 calc R . . . .
C31 C 0.4307(6) 0.8511(4) 0.0155(4) 0.0569(16) Uani 1 1 d . . . . .
H31A H 0.4249 0.9098 -0.0107 0.085 Uiso 1 1 calc GR . . . .
H31B H 0.3718 0.8251 0.0585 0.085 Uiso 1 1 calc GR . . . .
H31C H 0.4407 0.8230 -0.0195 0.085 Uiso 1 1 calc GR . . . .
C32 C 0.4233(7) 1.1978(4) 0.3190(4) 0.0652(19) Uani 1 1 d . . . . .
H32A H 0.4228 1.2506 0.2784 0.098 Uiso 1 1 calc GR . . . .
H32B H 0.4568 1.2077 0.3503 0.098 Uiso 1 1 calc GR . . . .
H32C H 0.3571 1.1734 0.3503 0.098 Uiso 1 1 calc GR . . . .
C33 C 0.3322(6) 0.4989(4) 0.3615(4) 0.0542(15) Uani 1 1 d . . . . .
H33A H 0.2773 0.5119 0.3972 0.065 Uiso 1 1 calc R . . . .
H33B H 0.3556 0.4481 0.3905 0.065 Uiso 1 1 calc R . . . .
C34 C 0.2989(5) 0.4837(4) 0.3024(4) 0.0532(14) Uani 1 1 d . . . . .
H34A H 0.2834 0.5368 0.2696 0.064 Uiso 1 1 calc R . . . .
H34B H 0.2389 0.4448 0.3290 0.064 Uiso 1 1 calc R . . . .
C35 C 0.4919(6) 0.5220(5) 0.1894(5) 0.068(2) Uani 1 1 d . . . . .
H35A H 0.5183 0.5287 0.2263 0.082 Uiso 1 1 calc R . . . .
H35B H 0.5425 0.5026 0.1558 0.082 Uiso 1 1 calc R . . . .
C36 C 0.4700(6) 0.6085(5) 0.1409(5) 0.072(2) Uani 1 1 d . . . . .
H36A H 0.5294 0.6476 0.1186 0.086 Uiso 1 1 calc R . . . .
H36B H 0.4214 0.6287 0.1750 0.086 Uiso 1 1 calc R . . . .
C37 C 0.5363(6) 0.5991(4) -0.0045(5) 0.0655(19) Uani 1 1 d . . . . .
H37A H 0.5710 0.5570 0.0234 0.079 Uiso 1 1 calc R . . . .
H37B H 0.5175 0.5779 -0.0377 0.079 Uiso 1 1 calc R . . . .
C38 C 0.6044(6) 0.6807(4) -0.0539(4) 0.0619(17) Uani 1 1 d . . . . .
H38A H 0.6172 0.7061 -0.0211 0.074 Uiso 1 1 calc R . . . .
H38B H 0.5737 0.7205 -0.0874 0.074 Uiso 1 1 calc R . . . .
C39 C 0.7892(6) 0.6226(5) -0.0456(4) 0.0634(18) Uani 1 1 d . . . . .
H39A H 0.7450 0.5850 0.0043 0.076 Uiso 1 1 calc R . . . .
H39B H 0.8391 0.5899 -0.0638 0.076 Uiso 1 1 calc R . . . .
C40 C 0.8378(6) 0.6910(5) -0.0351(4) 0.0629(17) Uani 1 1 d . . . . .
H40A H 0.8806 0.6661 -0.0056 0.076 Uiso 1 1 calc R . . . .
H40B H 0.8785 0.7310 -0.0854 0.076 Uiso 1 1 calc R . . . .
C41 C 0.3197(8) 1.0708(7) 0.1447(6) 0.042(3) Uani 0.582(18) 1 d . U P B 1
H41A H 0.3343 1.0679 0.0947 0.050 Uiso 0.582(18) 1 calc R . P B 1
H41B H 0.3360 1.1289 0.1367 0.050 Uiso 0.582(18) 1 calc R . P B 1
C42 C 0.2127(7) 1.0436(8) 0.1900(6) 0.047(3) Uani 0.582(18) 1 d . U P B 1
H42A H 0.2010 0.9822 0.2122 0.056 Uiso 0.582(18) 1 calc R . P B 1
H42B H 0.1747 1.0649 0.1558 0.056 Uiso 0.582(18) 1 calc R . P B 1
C43 C 0.2373(5) 1.0222(6) 0.3305(5) 0.070(2) Uani 1 1 d . . . . .
H43A H 0.3071 1.0323 0.3018 0.084 Uiso 1 1 calc R . . . .
H43B H 0.2267 1.0435 0.3708 0.084 Uiso 1 1 calc R . . . .
C44 C 0.2073(7) 0.9292(7) 0.3670(6) 0.085(3) Uani 1 1 d . . . . .
H44A H 0.2505 0.9024 0.3956 0.102 Uiso 1 1 calc R . . . .
H44B H 0.2168 0.9083 0.3266 0.102 Uiso 1 1 calc R . . . .
C45 C 0.0842(6) 0.9296(4) 0.5075(4) 0.0579(16) Uani 1 1 d . . . . .
H45A H 0.1158 0.9872 0.4850 0.069 Uiso 1 1 calc R . . . .
H45B H 0.0171 0.9292 0.5386 0.069 Uiso 1 1 calc R . . . .
C46 C 0.1368(6) 0.8730(4) 0.5589(4) 0.0596(17) Uani 1 1 d . . . . .
H46A H 0.2028 0.8707 0.5277 0.072 Uiso 1 1 calc R . . . .
H46B H 0.1028 0.8160 0.5843 0.072 Uiso 1 1 calc R . . . .
C47 C 0.2438(4) 0.9957(4) 0.5781(4) 0.0471(13) Uani 1 1 d . . . . .
H47A H 0.2444 1.0237 0.5254 0.057 Uiso 1 1 calc R . . . .
H47B H 0.2338 1.0374 0.6009 0.057 Uiso 1 1 calc R . . . .
C48 C 0.3428(4) 0.9635(4) 0.5773(3) 0.0453(12) Uani 1 1 d . . . . .
H48A H 0.3930 1.0116 0.5527 0.054 Uiso 1 1 calc R . . . .
H48B H 0.3414 0.9340 0.6300 0.054 Uiso 1 1 calc R . . . .
C49 C 0.6731(5) 0.6036(5) 0.3659(4) 0.0564(15) Uani 1 1 d . . . . .
H49A H 0.7313 0.5854 0.3378 0.068 Uiso 1 1 calc R . . . .
H49B H 0.6900 0.6609 0.3596 0.068 Uiso 1 1 calc R . . . .
C50 C 0.6431(7) 0.5460(6) 0.4506(4) 0.073(2) Uani 1 1 d . . . . .
H50A H 0.6279 0.4889 0.4571 0.110 Uiso 1 1 calc GR . . . .
H50B H 0.5864 0.5644 0.4790 0.110 Uiso 1 1 calc GR . . . .
H50C H 0.6960 0.5485 0.4694 0.110 Uiso 1 1 calc GR . . . .
C51 C 0.7896(5) 0.8944(5) 0.0474(4) 0.0559(15) Uani 1 1 d . . . . .
H51A H 0.8394 0.8609 0.0304 0.067 Uiso 1 1 calc R . . . .
H51B H 0.7947 0.8965 0.0942 0.067 Uiso 1 1 calc R . . . .
C52 C 0.8109(7) 0.9844(5) -0.0144(5) 0.071(2) Uani 1 1 d . . . . .
H52A H 0.8140 0.9824 -0.0627 0.107 Uiso 1 1 calc GR . . . .
H52B H 0.8725 1.0100 -0.0196 0.107 Uiso 1 1 calc GR . . . .
H52C H 0.7596 1.0172 0.0001 0.107 Uiso 1 1 calc GR . . . .
C53 C 0.6569(6) 1.0674(6) 0.1956(5) 0.069(2) Uani 1 1 d . . . . .
H53A H 0.6927 1.0185 0.2080 0.083 Uiso 1 1 calc R . . . .
H53B H 0.6592 1.0969 0.2282 0.083 Uiso 1 1 calc R . . . .
C54 C 0.7066(9) 1.1276(9) 0.1092(6) 0.118(5) Uani 1 1 d . . . . .
H54A H 0.6975 1.1009 0.0769 0.177 Uiso 1 1 calc GR . . . .
H54B H 0.7755 1.1392 0.0989 0.177 Uiso 1 1 calc GR . . . .
H54C H 0.6774 1.1798 0.0988 0.177 Uiso 1 1 calc GR . . . .
C55 C 0.5060(6) 0.7695(4) 0.5144(4) 0.0550(16) Uani 1 1 d . . . . .
H55A H 0.5692 0.7723 0.4767 0.066 Uiso 1 1 calc R . . . .
H55B H 0.5109 0.8124 0.5343 0.066 Uiso 1 1 calc R . . . .
C56 C 0.4822(8) 0.6822(5) 0.5804(5) 0.072(2) Uani 1 1 d . . . . .
H56A H 0.4816 0.6393 0.5604 0.108 Uiso 1 1 calc GR . . . .
H56B H 0.4190 0.6787 0.6172 0.108 Uiso 1 1 calc GR . . . .
H56C H 0.5311 0.6736 0.6050 0.108 Uiso 1 1 calc GR . . . .
C57 C 0.155(2) 0.587(2) 0.0951(13) 0.252(10) Uani 1 1 d D U . . .
C58 C 0.0823(15) 0.6517(14) 0.1071(12) 0.230(8) Uani 1 1 d D U . . .
C59 C 0.8300(5) 0.7790(5) -0.4033(5) 0.0631(18) Uani 1 1 d . . . . .
C60 C 0.8245(7) 0.7510(5) -0.4671(5) 0.070(2) Uani 1 1 d . . . . .
C61 C 0.044(2) 1.1000(19) 0.731(3) 0.130(7) Uani 0.6 1 d D U P A 1
C62 C 0.1033(15) 1.1429(13) 0.7655(12) 0.135(6) Uani 0.6 1 d D U P A 1
C41B C 0.3037(13) 1.0324(13) 0.1480(10) 0.048(4) Uani 0.418(18) 1 d . U P B 2
H41C H 0.2582 0.9818 0.1682 0.058 Uiso 0.418(18) 1 calc R . P B 2
H41D H 0.3351 1.0481 0.0930 0.058 Uiso 0.418(18) 1 calc R . P B 2
C42B C 0.2502(13) 1.1030(10) 0.1627(7) 0.054(4) Uani 0.418(18) 1 d . U P B 2
H42C H 0.2079 1.1190 0.1315 0.065 Uiso 0.418(18) 1 calc R . P B 2
H42D H 0.2982 1.1514 0.1446 0.065 Uiso 0.418(18) 1 calc R . P B 2
F7B F 0.099(3) 1.152(2) 0.8058(19) 0.238(14) Uani 0.4 1 d D . P A 2
F8B F 0.234(3) 1.154(2) 0.705(2) 0.238(14) Uani 0.4 1 d D . P A 2
F9B F 0.114(4) 1.237(2) 0.683(2) 0.238(14) Uani 0.4 1 d D U P A 2
O13B O 0.0221(15) 1.0922(13) 0.7134(13) 0.081(5) Uani 0.4 1 d D . P A 2
O14B O 0.1332(18) 1.0198(12) 0.7444(12) 0.100(6) Uani 0.4 1 d D . P A 2
C61B C 0.091(3) 1.0806(15) 0.736(2) 0.123(13) Uani 0.4 1 d D U P A 2
C62B C 0.138(2) 1.1639(16) 0.7306(19) 0.165(17) Uani 0.4 1 d D U P A 2
O109 O 0.1193(14) 0.7462(12) 0.3020(12) 0.176(9) Uani 0.6 1 d D U P C 1
H109 H 0.0739 0.7754 0.3059 0.265 Uiso 0.6 1 calc R . P C 1
C110 C 0.193(2) 0.7862(11) 0.2254(13) 0.176(13) Uani 0.6 1 d D U P C 1
H11A H 0.2181 0.8422 0.2175 0.211 Uiso 0.6 1 calc R . P C 1
H11B H 0.1643 0.7920 0.1861 0.211 Uiso 0.6 1 calc R . P C 1
C111 C 0.2744(16) 0.7313(15) 0.2204(14) 0.114(6) Uani 0.6 1 d D U P C 1
H11C H 0.2842 0.7163 0.1770 0.171 Uiso 0.6 1 calc GR . P C 1
H11D H 0.2575 0.6807 0.2667 0.171 Uiso 0.6 1 calc GR . P C 1
H11E H 0.3336 0.7615 0.2143 0.171 Uiso 0.6 1 calc GR . P C 1
O106 O 0.0100(8) 0.8625(7) 0.8267(6) 0.130(3) Uani 1 1 d D U . . .
H106 H 0.0170 0.9145 0.8095 0.195 Uiso 1 1 calc R . . . .
C107 C 0.0664(17) 0.8312(16) 0.8738(13) 0.233(12) Uani 1 1 d D U . . .
H10A H 0.1343 0.8342 0.8428 0.279 Uiso 1 1 calc R . . . .
H10B H 0.0429 0.7724 0.9076 0.279 Uiso 1 1 calc R . . . .
C108 C 0.0579(19) 0.886(2) 0.9227(15) 0.271(15) Uani 1 1 d D U . . .
H10C H 0.1014 0.9380 0.8920 0.407 Uiso 1 1 calc GR . . . .
H10D H 0.0755 0.8554 0.9675 0.407 Uiso 1 1 calc GR . . . .
H10E H -0.0083 0.8997 0.9383 0.407 Uiso 1 1 calc GR . . . .
O100 O 0.9772(7) 0.7528(7) -0.2384(6) 0.132(3) Uani 1 1 d . U . . .
H100 H 1.0027 0.7798 -0.2212 0.198 Uiso 1 1 calc R . . . .
C101 C 1.028(2) 0.6890(11) -0.2430(11) 0.178(8) Uani 1 1 d . U . . .
H10F H 1.0317 0.6563 -0.1923 0.213 Uiso 1 1 calc R . . . .
H10G H 1.0940 0.7126 -0.2772 0.213 Uiso 1 1 calc R . . . .
C102 C 0.9950(17) 0.6322(13) -0.2681(15) 0.189(9) Uani 1 1 d . U . . .
H10H H 0.9402 0.5945 -0.2273 0.283 Uiso 1 1 calc GR . . . .
H10I H 1.0471 0.6001 -0.2826 0.283 Uiso 1 1 calc GR . . . .
H10J H 0.9752 0.6633 -0.3118 0.283 Uiso 1 1 calc GR . . . .
O112 O 0.144(2) 0.824(2) 0.273(2) 0.151(10) Uani 0.4 1 d D U P D 2
H112 H 0.1130 0.8050 0.2529 0.227 Uiso 0.4 1 calc R . P D 2
C113 C 0.232(3) 0.785(3) 0.272(4) 0.169(16) Uani 0.4 1 d D U P D 2
H11F H 0.2316 0.7523 0.3235 0.203 Uiso 0.4 1 calc R . P D 2
H11G H 0.2891 0.8270 0.2443 0.203 Uiso 0.4 1 calc R . P D 2
C114 C 0.228(2) 0.729(3) 0.229(3) 0.116(13) Uani 0.4 1 d D U P D 2
H11H H 0.2853 0.6986 0.2249 0.174 Uiso 0.4 1 calc R . P D 2
H11I H 0.1704 0.6887 0.2568 0.174 Uiso 0.4 1 calc R . P D 2
H11J H 0.2274 0.7628 0.1783 0.174 Uiso 0.4 1 calc R . P D 2
O103 O 0.0785(18) 0.567(2) 0.4101(19) 0.340(14) Uani 1 1 d D U . . .
H103 H 0.1167 0.6071 0.3758 0.510 Uiso 1 1 calc R . . . .
C104 C 0.0298(18) 0.528(2) 0.377(2) 0.258(13) Uani 1 1 d D U . . .
H10K H 0.0227 0.4668 0.4035 0.310 Uiso 1 1 calc R . . . .
H10L H 0.0663 0.5435 0.3232 0.310 Uiso 1 1 calc R . . . .
C105 C -0.0713(15) 0.5609(16) 0.3878(19) 0.271(17) Uani 1 1 d D U . . .
H10M H -0.1078 0.5364 0.3664 0.406 Uiso 1 1 calc R . . . .
H10N H -0.1064 0.5452 0.4417 0.406 Uiso 1 1 calc R . . . .
H10O H -0.0630 0.6215 0.3618 0.406 Uiso 1 1 calc R . . . .
O115 O 0.6557(9) 0.4293(5) 0.0680(7) 0.138(4) Uani 1 1 d D U . . .
H115 H 0.6799 0.4318 0.0239 0.207 Uiso 1 1 calc R . . . .
C116 C 0.622(2) 0.3366(12) 0.1238(15) 0.231(12) Uani 1 1 d D U . . .
H11K H 0.5515 0.3313 0.1504 0.278 Uiso 1 1 calc R . . . .
H11L H 0.6317 0.3018 0.0939 0.278 Uiso 1 1 calc R . . . .
C117 C 0.6692(19) 0.3029(14) 0.1807(12) 0.279(17) Uani 1 1 d D U . . .
H11M H 0.6429 0.2449 0.2126 0.419 Uiso 1 1 calc R . . . .
H11N H 0.7384 0.3059 0.1554 0.419 Uiso 1 1 calc R . . . .
H11O H 0.6580 0.3355 0.2120 0.419 Uiso 1 1 calc R . . . .
O119 O 1.0361(14) 0.532(2) -0.0421(9) 0.163(11) Uani 0.5 1 d . U P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S1 2.570(2) . ?
Ag1 S2 2.5935(19) . ?
Ag1 S3 2.5117(18) 2_665 ?
Ag1 O9 2.321(11) . ?
Ag2 S3 2.5995(18) . ?
Ag2 S4 2.450(2) 2_675 ?
Ag2 O11 2.287(6) . ?
Ag3 S4 2.6198(19) 2_576 ?
Ag3 S5 2.508(2) 2_576 ?
Ag3 S6 2.5082(19) . ?
Ag3 O13 2.300(11) . ?
Ag3 O13B 2.454(15) . ?
S1 C34 1.825(7) . ?
S1 C35 1.813(8) . ?
S2 C36 1.809(10) . ?
S2 C37 1.818(8) . ?
S3 Ag1 2.5117(18) 2_665 ?
S3 C38 1.835(8) . ?
S3 C39 1.819(8) . ?
S4 Ag2 2.450(2) 2_675 ?
S4 Ag3 2.6198(19) 2_576 ?
S4 C42 1.798(9) . ?
S4 C43 1.819(8) . ?
S4 C42B 1.896(13) . ?
S5 Ag3 2.508(2) 2_576 ?
S5 C44 1.789(12) . ?
S5 C45 1.817(7) . ?
S6 C46 1.823(7) . ?
S6 C47 1.815(6) . ?
F1 C58 1.417(17) . ?
F2 C58 1.422(17) . ?
F3 C58 1.397(17) . ?
F4 C60 1.290(10) . ?
F5 C60 1.324(11) . ?
F6 C60 1.294(11) . ?
F7 C62 1.391(17) . ?
F8 C62 1.377(18) . ?
F9 C62 1.418(17) . ?
O1 C4 1.394(7) . ?
O1 C33 1.416(8) . ?
O2 C6 1.363(8) . ?
O2 C29 1.423(9) . ?
O3 C11 1.398(8) . ?
O3 C40 1.440(8) . ?
O4 C13 1.375(8) . ?
O4 C30 1.387(12) . ?
O5 C18 1.361(8) . ?
O5 C41 1.415(11) . ?
O5 C41B 1.436(14) . ?
O6 C20 1.392(7) . ?
O6 C31 1.411(8) . ?
O7 C25 1.375(6) . ?
O7 C48 1.434(7) . ?
O8 C27 1.372(7) . ?
O8 C32 1.416(8) . ?
O9 C57 1.252(17) . ?
O10 C57 1.278(17) . ?
O11 C59 1.250(10) . ?
O12 C59 1.231(9) . ?
O13 C61 1.223(17) . ?
O14 C61 1.207(18) . ?
C1 C2 1.404(9) . ?
C1 C6 1.403(8) . ?
C1 C28 1.521(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(8) . ?
C3 C4 1.379(9) . ?
C3 C7 1.519(8) . ?
C4 C5 1.397(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(8) . ?
C7 H7 0.9800 . ?
C7 C8 1.532(8) . ?
C7 C49 1.529(9) . ?
C8 C9 1.389(9) . ?
C8 C13 1.393(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(8) . ?
C10 C11 1.392(9) . ?
C10 C14 1.521(8) . ?
C11 C12 1.385(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(10) . ?
C14 H14 0.9800 . ?
C14 C15 1.509(8) . ?
C14 C51 1.524(9) . ?
C15 C16 1.389(8) . ?
C15 C20 1.401(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(9) . ?
C17 C18 1.394(8) . ?
C17 C21 1.519(7) . ?
C18 C19 1.398(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(9) . ?
C21 H21 0.9800 . ?
C21 C22 1.523(8) . ?
C21 C53 1.541(9) . ?
C22 C23 1.386(8) . ?
C22 C27 1.395(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(7) . ?
C24 C25 1.397(8) . ?
C24 C28 1.527(8) . ?
C25 C26 1.394(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(8) . ?
C28 H28 0.9800 . ?
C28 C55 1.536(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.511(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.525(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.515(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.491(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.502(13) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.488(15) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.508(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.522(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.516(10) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.526(11) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.562(14) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.527(10) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.551(17) . ?
C59 C60 1.542(12) . ?
C61 C62 1.593(18) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C41B C42B 1.496(17) . ?
C42B H42C 0.9700 . ?
C42B H42D 0.9700 . ?
F7B C62B 1.358(18) . ?
F8B C62B 1.355(18) . ?
F9B C62B 1.367(18) . ?
O13B C61B 1.194(17) . ?
O14B C61B 1.185(17) . ?
C61B C62B 1.550(18) . ?
O109 H109 0.8200 . ?
O109 C110 1.463(13) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C110 C111 1.494(14) . ?
C111 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
O106 H106 0.8200 . ?
O106 C107 1.384(16) . ?
C107 H10A 0.9700 . ?
C107 H10B 0.9700 . ?
C107 C108 1.575(18) . ?
C108 H10C 0.9600 . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
O100 H100 0.8200 . ?
O100 C101 1.321(19) . ?
C101 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 C102 1.40(3) . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C102 H10J 0.9600 . ?
O112 H112 0.8200 . ?
O112 C113 1.43(2) . ?
C113 H11F 0.9700 . ?
C113 H11G 0.9700 . ?
C113 C114 1.52(2) . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C114 H11J 0.9600 . ?
O103 H103 0.8200 . ?
O103 C104 1.410(18) . ?
C104 H10K 0.9700 . ?
C104 H10L 0.9700 . ?
C104 C105 1.537(17) . ?
C105 H10M 0.9600 . ?
C105 H10N 0.9600 . ?
C105 H10O 0.9600 . ?
O115 H115 0.8200 . ?
O115 C116 1.534(15) . ?
C116 H11K 0.9700 . ?
C116 H11L 0.9700 . ?
C116 C117 1.439(17) . ?
C117 H11M 0.9600 . ?
C117 H11N 0.9600 . ?
C117 H11O 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ag1 S2 86.37(7) . . ?
S3 Ag1 S1 113.13(6) 2_665 . ?
S3 Ag1 S2 139.52(6) 2_665 . ?
O9 Ag1 S1 111.8(5) . . ?
O9 Ag1 S2 90.8(5) . . ?
O9 Ag1 S3 111.8(6) . 2_665 ?
S4 Ag2 S3 116.78(6) 2_675 . ?
O11 Ag2 S3 109.18(16) . . ?
O11 Ag2 S4 125.42(16) . 2_675 ?
S5 Ag3 S4 85.45(8) 2_576 2_576 ?
S5 Ag3 S6 138.40(7) 2_576 . ?
S6 Ag3 S4 117.45(6) . 2_576 ?
O13 Ag3 S4 109.8(5) . 2_576 ?
O13 Ag3 S5 121.2(4) . 2_576 ?
O13 Ag3 S6 85.1(4) . . ?
O13B Ag3 S4 102.7(5) . 2_576 ?
O13B Ag3 S5 92.9(5) . 2_576 ?
O13B Ag3 S6 112.9(4) . . ?
C34 S1 Ag1 99.0(2) . . ?
C35 S1 Ag1 98.5(3) . . ?
C35 S1 C34 104.4(3) . . ?
C36 S2 Ag1 98.5(3) . . ?
C36 S2 C37 101.7(4) . . ?
C37 S2 Ag1 107.8(2) . . ?
Ag1 S3 Ag2 104.05(7) 2_665 . ?
C38 S3 Ag1 108.3(2) . 2_665 ?
C38 S3 Ag2 121.3(3) . . ?
C39 S3 Ag1 103.6(3) . 2_665 ?
C39 S3 Ag2 114.9(3) . . ?
C39 S3 C38 103.3(4) . . ?
Ag2 S4 Ag3 112.15(6) 2_675 2_576 ?
C42 S4 Ag2 125.8(4) . 2_675 ?
C42 S4 Ag3 104.4(4) . 2_576 ?
C42 S4 C43 102.1(4) . . ?
C43 S4 Ag2 110.9(3) . 2_675 ?
C43 S4 Ag3 97.4(3) . 2_576 ?
C43 S4 C42B 109.5(6) . . ?
C42B S4 Ag2 95.3(5) . 2_675 ?
C42B S4 Ag3 131.4(6) . 2_576 ?
C44 S5 Ag3 99.8(3) . 2_576 ?
C44 S5 C45 101.9(3) . . ?
C45 S5 Ag3 107.9(2) . 2_576 ?
C46 S6 Ag3 106.9(2) . . ?
C47 S6 Ag3 99.6(2) . . ?
C47 S6 C46 102.8(3) . . ?
C4 O1 C33 118.0(5) . . ?
C6 O2 C29 116.9(5) . . ?
C11 O3 C40 119.7(6) . . ?
C13 O4 C30 117.5(7) . . ?
C18 O5 C41 126.1(6) . . ?
C18 O5 C41B 113.4(7) . . ?
C20 O6 C31 117.6(5) . . ?
C25 O7 C48 119.3(5) . . ?
C27 O8 C32 117.6(5) . . ?
C57 O9 Ag1 116.5(14) . . ?
C59 O11 Ag2 110.7(5) . . ?
C61 O13 Ag3 110.3(14) . . ?
C2 C1 C28 123.0(5) . . ?
C6 C1 C2 117.0(5) . . ?
C6 C1 C28 119.9(5) . . ?
C1 C2 H2 118.1 . . ?
C3 C2 C1 123.8(5) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C7 122.6(5) . . ?
C4 C3 C2 116.8(5) . . ?
C4 C3 C7 120.4(5) . . ?
O1 C4 C5 120.0(5) . . ?
C3 C4 O1 117.8(5) . . ?
C3 C4 C5 122.0(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(6) . . ?
C6 C5 H5 120.2 . . ?
O2 C6 C1 116.8(5) . . ?
O2 C6 C5 122.5(5) . . ?
C5 C6 C1 120.6(6) . . ?
C3 C7 H7 106.1 . . ?
C3 C7 C8 115.5(5) . . ?
C3 C7 C49 113.8(5) . . ?
C8 C7 H7 106.1 . . ?
C49 C7 H7 106.1 . . ?
C49 C7 C8 108.6(5) . . ?
C9 C8 C7 123.1(5) . . ?
C9 C8 C13 117.5(6) . . ?
C13 C8 C7 119.2(6) . . ?
C8 C9 H9 118.4 . . ?
C8 C9 C10 123.1(5) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C14 123.0(5) . . ?
C11 C10 C9 117.2(6) . . ?
C11 C10 C14 119.5(5) . . ?
C10 C11 O3 115.7(6) . . ?
C12 C11 O3 123.1(6) . . ?
C12 C11 C10 121.3(6) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(6) . . ?
C13 C12 H12 120.1 . . ?
O4 C13 C8 116.1(6) . . ?
O4 C13 C12 122.8(6) . . ?
C12 C13 C8 121.0(6) . . ?
C10 C14 H14 106.7 . . ?
C10 C14 C51 110.1(5) . . ?
C15 C14 C10 112.5(5) . . ?
C15 C14 H14 106.7 . . ?
C15 C14 C51 113.8(5) . . ?
C51 C14 H14 106.7 . . ?
C16 C15 C14 123.0(6) . . ?
C16 C15 C20 116.2(6) . . ?
C20 C15 C14 120.7(5) . . ?
C15 C16 H16 117.7 . . ?
C17 C16 C15 124.6(6) . . ?
C17 C16 H16 117.7 . . ?
C16 C17 C18 116.9(5) . . ?
C16 C17 C21 123.5(5) . . ?
C18 C17 C21 119.4(5) . . ?
O5 C18 C17 117.3(5) . . ?
O5 C18 C19 121.7(5) . . ?
C17 C18 C19 121.1(6) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
O6 C20 C15 115.3(5) . . ?
C19 C20 O6 122.9(5) . . ?
C19 C20 C15 121.8(5) . . ?
C17 C21 H21 106.0 . . ?
C17 C21 C22 115.0(5) . . ?
C17 C21 C53 114.3(5) . . ?
C22 C21 H21 106.0 . . ?
C22 C21 C53 108.7(5) . . ?
C53 C21 H21 106.0 . . ?
C23 C22 C21 123.0(5) . . ?
C23 C22 C27 117.6(5) . . ?
C27 C22 C21 119.4(5) . . ?
C22 C23 H23 118.2 . . ?
C22 C23 C24 123.7(5) . . ?
C24 C23 H23 118.2 . . ?
C23 C24 C25 117.0(5) . . ?
C23 C24 C28 123.5(5) . . ?
C25 C24 C28 119.5(5) . . ?
O7 C25 C24 116.2(5) . . ?
O7 C25 C26 122.6(5) . . ?
C26 C25 C24 121.2(5) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
O8 C27 C22 115.7(5) . . ?
O8 C27 C26 123.4(5) . . ?
C26 C27 C22 120.9(5) . . ?
C1 C28 C24 113.3(4) . . ?
C1 C28 H28 106.5 . . ?
C1 C28 C55 113.3(5) . . ?
C24 C28 H28 106.5 . . ?
C24 C28 C55 110.3(5) . . ?
C55 C28 H28 106.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 H33A 109.6 . . ?
O1 C33 H33B 109.6 . . ?
O1 C33 C34 110.4(5) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
S1 C34 H34A 108.6 . . ?
S1 C34 H34B 108.6 . . ?
C33 C34 S1 114.6(5) . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
S1 C35 H35A 108.4 . . ?
S1 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 S1 115.5(6) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
S2 C36 H36A 108.1 . . ?
S2 C36 H36B 108.1 . . ?
C35 C36 S2 116.7(5) . . ?
C35 C36 H36A 108.1 . . ?
C35 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
S2 C37 H37A 109.1 . . ?
S2 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 S2 112.4(5) . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
S3 C38 H38A 109.7 . . ?
S3 C38 H38B 109.7 . . ?
C37 C38 S3 109.9(5) . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
S3 C39 H39A 108.4 . . ?
S3 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 S3 115.3(6) . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
O3 C40 C39 114.6(6) . . ?
O3 C40 H40A 108.6 . . ?
O3 C40 H40B 108.6 . . ?
C39 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
O5 C41 H41A 109.8 . . ?
O5 C41 H41B 109.8 . . ?
O5 C41 C42 109.3(8) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
S4 C42 H42A 109.3 . . ?
S4 C42 H42B 109.3 . . ?
C41 C42 S4 111.4(8) . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
S4 C43 H43A 108.6 . . ?
S4 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 S4 114.6(5) . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
S5 C44 H44A 108.5 . . ?
S5 C44 H44B 108.5 . . ?
C43 C44 S5 115.3(5) . . ?
C43 C44 H44A 108.5 . . ?
C43 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
S5 C45 H45A 109.0 . . ?
S5 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 S5 112.9(5) . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
S6 C46 H46A 109.4 . . ?
S6 C46 H46B 109.4 . . ?
C45 C46 S6 111.3(5) . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
S6 C47 H47A 109.0 . . ?
S6 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C48 C47 S6 112.7(5) . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
O7 C48 C47 113.4(4) . . ?
O7 C48 H48A 108.9 . . ?
O7 C48 H48B 108.9 . . ?
C47 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C7 C49 H49A 109.0 . . ?
C7 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 C7 113.1(6) . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C51 H51A 108.7 . . ?
C14 C51 H51B 108.7 . . ?
C14 C51 C52 114.2(6) . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C21 C53 H53A 109.4 . . ?
C21 C53 H53B 109.4 . . ?
C21 C53 C54 111.0(8) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C28 C55 H55A 109.2 . . ?
C28 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 C28 112.0(6) . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O9 C57 O10 128(2) . . ?
O9 C57 C58 114.4(18) . . ?
O10 C57 C58 116.9(18) . . ?
F1 C58 F2 103.5(14) . . ?
F1 C58 C57 113(2) . . ?
F2 C58 C57 111.4(18) . . ?
F3 C58 F1 106.1(16) . . ?
F3 C58 F2 106.6(15) . . ?
F3 C58 C57 115.0(19) . . ?
O11 C59 C60 113.9(6) . . ?
O12 C59 O11 130.1(8) . . ?
O12 C59 C60 115.9(8) . . ?
F4 C60 F5 106.1(8) . . ?
F4 C60 F6 108.4(9) . . ?
F4 C60 C59 115.1(6) . . ?
F5 C60 C59 110.3(8) . . ?
F6 C60 F5 104.8(8) . . ?
F6 C60 C59 111.5(7) . . ?
O13 C61 C62 115.6(18) . . ?
O14 C61 O13 118(2) . . ?
O14 C61 C62 125.6(18) . . ?
F7 C62 F9 104.9(14) . . ?
F7 C62 C61 100.9(16) . . ?
F8 C62 F7 109.1(16) . . ?
F8 C62 F9 106.8(15) . . ?
F8 C62 C61 103(2) . . ?
F9 C62 C61 130.5(19) . . ?
O5 C41B H41C 110.1 . . ?
O5 C41B H41D 110.1 . . ?
O5 C41B C42B 107.8(12) . . ?
H41C C41B H41D 108.5 . . ?
C42B C41B H41C 110.1 . . ?
C42B C41B H41D 110.1 . . ?
S4 C42B H42C 107.9 . . ?
S4 C42B H42D 107.9 . . ?
C41B C42B S4 117.5(11) . . ?
C41B C42B H42C 107.9 . . ?
C41B C42B H42D 107.9 . . ?
H42C C42B H42D 107.2 . . ?
C61B O13B Ag3 113.4(14) . . ?
O13B C61B C62B 111.8(16) . . ?
O14B C61B O13B 126(2) . . ?
O14B C61B C62B 121(3) . . ?
F7B C62B F9B 112.3(18) . . ?
F7B C62B C61B 99(2) . . ?
F8B C62B F7B 116.7(19) . . ?
F8B C62B F9B 112.6(18) . . ?
F8B C62B C61B 100(3) . . ?
F9B C62B C61B 115(2) . . ?
C110 O109 H109 109.5 . . ?
O109 C110 H11A 110.1 . . ?
O109 C110 H11B 110.1 . . ?
O109 C110 C111 107.9(14) . . ?
H11A C110 H11B 108.4 . . ?
C111 C110 H11A 110.1 . . ?
C111 C110 H11B 110.1 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C107 O106 H106 109.5 . . ?
O106 C107 H10A 110.1 . . ?
O106 C107 H10B 110.1 . . ?
O106 C107 C108 107.9(19) . . ?
H10A C107 H10B 108.4 . . ?
C108 C107 H10A 110.1 . . ?
C108 C107 H10B 110.1 . . ?
C107 C108 H10C 109.5 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10C C108 H10D 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C101 O100 H100 109.5 . . ?
O100 C101 H10F 107.5 . . ?
O100 C101 H10G 107.5 . . ?
O100 C101 C102 119(2) . . ?
H10F C101 H10G 107.0 . . ?
C102 C101 H10F 107.5 . . ?
C102 C101 H10G 107.5 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
C101 C102 H10J 109.5 . . ?
H10H C102 H10I 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
C113 O112 H112 109.5 . . ?
O112 C113 H11F 111.3 . . ?
O112 C113 H11G 111.3 . . ?
O112 C113 C114 102(3) . . ?
H11F C113 H11G 109.2 . . ?
C114 C113 H11F 111.3 . . ?
C114 C113 H11G 111.3 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11I 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
C104 O103 H103 109.5 . . ?
O103 C104 H10K 110.5 . . ?
O103 C104 H10L 110.5 . . ?
O103 C104 C105 106.1(17) . . ?
H10K C104 H10L 108.7 . . ?
C105 C104 H10K 110.5 . . ?
C105 C104 H10L 110.5 . . ?
C104 C105 H10M 109.5 . . ?
C104 C105 H10N 109.5 . . ?
C104 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C116 O115 H115 109.5 . . ?
O115 C116 H11K 108.3 . . ?
O115 C116 H11L 108.3 . . ?
H11K C116 H11L 107.4 . . ?
C117 C116 O115 115.7(15) . . ?
C117 C116 H11K 108.3 . . ?
C117 C116 H11L 108.3 . . ?
C116 C117 H11M 109.5 . . ?
C116 C117 H11N 109.5 . . ?
C116 C117 H11O 109.5 . . ?
H11M C117 H11N 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C43 H43A O5 0.97 2.33 2.979(8) 124.1 .
O109 H109 O14 0.82 1.81 2.55(3) 149.1 2_576
O106 H106 O13 0.82 2.08 2.84(2) 154.4 .
O106 H106 O14B 0.82 2.18 2.85(3) 139.7 .
O100 H100 O106 0.82 2.01 2.777(16) 156.2 1_654
O103 H103 O109 0.82 2.27 2.95(4) 140.7 .
O115 H115 O10 0.82 1.91 2.508(19) 129.5 2_665

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S1 C34 C33 -164.2(4) . . . . ?
Ag1 S1 C35 C36 43.2(6) . . . . ?
Ag1 S2 C36 C35 39.1(6) . . . . ?
Ag1 S2 C37 C38 175.3(6) . . . . ?
Ag1 S3 C38 C37 27.4(7) 2_665 . . . ?
Ag1 S3 C39 C40 167.4(5) 2_665 . . . ?
Ag1 O9 C57 O10 10(5) . . . . ?
Ag1 O9 C57 C58 -163.7(18) . . . . ?
Ag2 S3 C38 C37 147.4(5) . . . . ?
Ag2 S3 C39 C40 54.5(6) . . . . ?
Ag2 S4 C42 C41 59.4(9) 2_675 . . . ?
Ag2 S4 C43 C44 158.6(5) 2_675 . . . ?
Ag2 S4 C42B C41B 155.1(13) 2_675 . . . ?
Ag2 O11 C59 O12 -3.4(12) . . . . ?
Ag2 O11 C59 C60 -179.3(5) . . . . ?
Ag3 S4 C42 C41 -168.9(7) 2_576 . . . ?
Ag3 S4 C43 C44 41.4(6) 2_576 . . . ?
Ag3 S4 C42B C41B -79.0(15) 2_576 . . . ?
Ag3 S5 C44 C43 45.6(5) 2_576 . . . ?
Ag3 S5 C45 C46 -178.3(5) 2_576 . . . ?
Ag3 S6 C46 C45 24.3(6) . . . . ?
Ag3 S6 C47 C48 163.4(4) . . . . ?
Ag3 O13 C61 O14 21(5) . . . . ?
Ag3 O13 C61 C62 -168(2) . . . . ?
Ag3 O13B C61B O14B -17(5) . . . . ?
Ag3 O13B C61B C62B 147(2) . . . . ?
S1 C35 C36 S2 -61.6(7) . . . . ?
S2 C37 C38 S3 172.5(5) . . . . ?
S3 C39 C40 O3 67.4(8) . . . . ?
S4 C43 C44 S5 -64.5(6) . . . . ?
S5 C45 C46 S6 176.5(4) . . . . ?
S6 C47 C48 O7 64.4(6) . . . . ?
O1 C4 C5 C6 -178.4(5) . . . . ?
O1 C33 C34 S1 69.4(6) . . . . ?
O3 C11 C12 C13 -179.2(7) . . . . ?
O5 C18 C19 C20 179.3(5) . . . . ?
O5 C41 C42 S4 80.1(11) . . . . ?
O5 C41B C42B S4 -65.8(19) . . . . ?
O7 C25 C26 C27 177.9(5) . . . . ?
O9 C57 C58 F1 90(3) . . . . ?
O9 C57 C58 F2 -26(4) . . . . ?
O9 C57 C58 F3 -147(3) . . . . ?
O10 C57 C58 F1 -84(3) . . . . ?
O10 C57 C58 F2 160(3) . . . . ?
O10 C57 C58 F3 38(4) . . . . ?
O11 C59 C60 F4 -175.0(8) . . . . ?
O11 C59 C60 F5 -55.1(10) . . . . ?
O11 C59 C60 F6 61.0(11) . . . . ?
O12 C59 C60 F4 8.5(12) . . . . ?
O12 C59 C60 F5 128.4(9) . . . . ?
O12 C59 C60 F6 -115.6(9) . . . . ?
O13 C61 C62 F7 152(3) . . . . ?
O13 C61 C62 F8 -95(4) . . . . ?
O13 C61 C62 F9 31(5) . . . . ?
O14 C61 C62 F7 -37(5) . . . . ?
O14 C61 C62 F8 76(5) . . . . ?
O14 C61 C62 F9 -158(3) . . . . ?
C1 C2 C3 C4 2.6(8) . . . . ?
C1 C2 C3 C7 -172.3(5) . . . . ?
C1 C28 C55 C56 -66.3(8) . . . . ?
C2 C1 C6 O2 178.0(5) . . . . ?
C2 C1 C6 C5 -1.4(8) . . . . ?
C2 C1 C28 C24 92.6(6) . . . . ?
C2 C1 C28 C55 -34.0(8) . . . . ?
C2 C3 C4 O1 175.5(5) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C2 C3 C7 C8 -104.5(6) . . . . ?
C2 C3 C7 C49 22.1(8) . . . . ?
C3 C4 C5 C6 -2.6(9) . . . . ?
C3 C7 C8 C9 29.9(9) . . . . ?
C3 C7 C8 C13 -154.7(6) . . . . ?
C3 C7 C49 C50 67.5(8) . . . . ?
C4 O1 C33 C34 145.8(6) . . . . ?
C4 C3 C7 C8 80.7(7) . . . . ?
C4 C3 C7 C49 -152.7(5) . . . . ?
C4 C5 C6 O2 -175.8(5) . . . . ?
C4 C5 C6 C1 3.5(8) . . . . ?
C6 C1 C2 C3 -1.7(8) . . . . ?
C6 C1 C28 C24 -90.7(6) . . . . ?
C6 C1 C28 C55 142.7(6) . . . . ?
C7 C3 C4 O1 -9.4(8) . . . . ?
C7 C3 C4 C5 174.7(5) . . . . ?
C7 C8 C9 C10 177.7(6) . . . . ?
C7 C8 C13 O4 3.6(10) . . . . ?
C7 C8 C13 C12 -179.7(7) . . . . ?
C8 C7 C49 C50 -162.4(6) . . . . ?
C8 C9 C10 C11 1.3(10) . . . . ?
C8 C9 C10 C14 -172.8(6) . . . . ?
C9 C8 C13 O4 179.2(6) . . . . ?
C9 C8 C13 C12 -4.1(11) . . . . ?
C9 C10 C11 O3 177.4(6) . . . . ?
C9 C10 C11 C12 -3.3(10) . . . . ?
C9 C10 C14 C15 -29.0(8) . . . . ?
C9 C10 C14 C51 99.0(7) . . . . ?
C10 C11 C12 C13 1.6(12) . . . . ?
C10 C14 C15 C16 96.4(7) . . . . ?
C10 C14 C15 C20 -85.4(6) . . . . ?
C10 C14 C51 C52 169.4(5) . . . . ?
C11 O3 C40 C39 81.0(9) . . . . ?
C11 C10 C14 C15 157.0(6) . . . . ?
C11 C10 C14 C51 -75.0(7) . . . . ?
C11 C12 C13 O4 178.7(7) . . . . ?
C11 C12 C13 C8 2.3(12) . . . . ?
C13 C8 C9 C10 2.3(10) . . . . ?
C14 C10 C11 O3 -8.2(9) . . . . ?
C14 C10 C11 C12 171.1(7) . . . . ?
C14 C15 C16 C17 176.8(5) . . . . ?
C14 C15 C20 O6 1.8(7) . . . . ?
C14 C15 C20 C19 -178.5(5) . . . . ?
C15 C14 C51 C52 -63.3(7) . . . . ?
C15 C16 C17 C18 1.8(8) . . . . ?
C15 C16 C17 C21 -172.9(5) . . . . ?
C16 C15 C20 O6 -179.9(5) . . . . ?
C16 C15 C20 C19 -0.2(8) . . . . ?
C16 C17 C18 O5 179.2(5) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C16 C17 C21 C22 -108.0(6) . . . . ?
C16 C17 C21 C53 18.8(8) . . . . ?
C17 C18 C19 C20 -1.1(8) . . . . ?
C17 C21 C22 C23 33.0(8) . . . . ?
C17 C21 C22 C27 -149.4(5) . . . . ?
C17 C21 C53 C54 66.7(9) . . . . ?
C18 O5 C41 C42 129.0(8) . . . . ?
C18 O5 C41B C42B -159.4(11) . . . . ?
C18 C17 C21 C22 77.5(7) . . . . ?
C18 C17 C21 C53 -155.7(6) . . . . ?
C18 C19 C20 O6 -178.9(5) . . . . ?
C18 C19 C20 C15 1.4(8) . . . . ?
C20 C15 C16 C17 -1.5(8) . . . . ?
C21 C17 C18 O5 -5.9(8) . . . . ?
C21 C17 C18 C19 174.4(5) . . . . ?
C21 C22 C23 C24 176.2(5) . . . . ?
C21 C22 C27 O8 5.3(8) . . . . ?
C21 C22 C27 C26 -175.9(5) . . . . ?
C22 C21 C53 C54 -163.3(7) . . . . ?
C22 C23 C24 C25 0.0(8) . . . . ?
C22 C23 C24 C28 -178.0(5) . . . . ?
C23 C22 C27 O8 -177.0(5) . . . . ?
C23 C22 C27 C26 1.8(8) . . . . ?
C23 C24 C25 O7 -177.6(5) . . . . ?
C23 C24 C25 C26 1.0(8) . . . . ?
C23 C24 C28 C1 -26.1(8) . . . . ?
C23 C24 C28 C55 102.1(6) . . . . ?
C24 C25 C26 C27 -0.6(8) . . . . ?
C24 C28 C55 C56 165.6(6) . . . . ?
C25 O7 C48 C47 80.9(6) . . . . ?
C25 C24 C28 C1 155.9(5) . . . . ?
C25 C24 C28 C55 -75.9(7) . . . . ?
C25 C26 C27 O8 177.8(5) . . . . ?
C25 C26 C27 C22 -0.9(8) . . . . ?
C27 C22 C23 C24 -1.4(8) . . . . ?
C28 C1 C2 C3 175.1(5) . . . . ?
C28 C1 C6 O2 1.1(7) . . . . ?
C28 C1 C6 C5 -178.3(5) . . . . ?
C28 C24 C25 O7 0.5(7) . . . . ?
C28 C24 C25 C26 179.1(5) . . . . ?
C29 O2 C6 C1 -166.5(7) . . . . ?
C29 O2 C6 C5 12.9(9) . . . . ?
C30 O4 C13 C8 -163.5(12) . . . . ?
C30 O4 C13 C12 19.9(15) . . . . ?
C31 O6 C20 C15 -169.5(5) . . . . ?
C31 O6 C20 C19 10.8(8) . . . . ?
C32 O8 C27 C22 168.8(6) . . . . ?
C32 O8 C27 C26 -10.0(9) . . . . ?
C33 O1 C4 C3 137.8(6) . . . . ?
C33 O1 C4 C5 -46.3(8) . . . . ?
C34 S1 C35 C36 -58.4(6) . . . . ?
C35 S1 C34 C33 -62.9(6) . . . . ?
C36 S2 C37 C38 -81.8(7) . . . . ?
C37 S2 C36 C35 -71.2(6) . . . . ?
C38 S3 C39 C40 -79.7(6) . . . . ?
C39 S3 C38 C37 -82.1(7) . . . . ?
C40 O3 C11 C10 168.4(6) . . . . ?
C40 O3 C11 C12 -10.9(11) . . . . ?
C41 O5 C18 C17 132.6(8) . . . . ?
C41 O5 C18 C19 -47.8(10) . . . . ?
C42 S4 C43 C44 -65.1(7) . . . . ?
C43 S4 C42 C41 -67.9(8) . . . . ?
C43 S4 C42B C41B 40.7(15) . . . . ?
C44 S5 C45 C46 -73.8(6) . . . . ?
C45 S5 C44 C43 -65.2(6) . . . . ?
C46 S6 C47 C48 -86.7(5) . . . . ?
C47 S6 C46 C45 -80.1(6) . . . . ?
C48 O7 C25 C24 174.8(5) . . . . ?
C48 O7 C25 C26 -3.7(8) . . . . ?
C49 C7 C8 C9 -99.3(7) . . . . ?
C49 C7 C8 C13 76.1(8) . . . . ?
C51 C14 C15 C16 -29.6(8) . . . . ?
C51 C14 C15 C20 148.6(5) . . . . ?
C53 C21 C22 C23 -96.5(7) . . . . ?
C53 C21 C22 C27 81.0(7) . . . . ?
C41B O5 C18 C17 160.7(10) . . . . ?
C41B O5 C18 C19 -19.7(12) . . . . ?
C42B S4 C43 C44 -97.5(8) . . . . ?
O13B C61B C62B F7B 102(3) . . . . ?
O13B C61B C62B F8B -139(3) . . . . ?
O13B C61B C62B F9B -18(4) . . . . ?
O14B C61B C62B F7B -94(4) . . . . ?
O14B C61B C62B F8B 26(4) . . . . ?
O14B C61B C62B F9B 147(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, ethanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-A
_database_code_depnum_ccdc_archive 'CCDC 1449685'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014/6
_chemical_name_common            
;
n-Ag4.5[C-pentyl tetramethoxy resorcinarene bis-thiacrown][trifluoroacetate]4.5 ethanol solvate hydrate
;
_chemical_name_systematic        
'n-Ag4.5[C-pentyl tetramethoxy resorcinarene bis-thiacrown][trifluoroacetate]4.5 ethanol solvate hydrate'
_chemical_formula_moiety         
'C78 H103 Ag4.5 F13.5 O17.5 S6, 0.5(C2 H5 O), 2.5(O)'
_chemical_formula_sum            'C79 H111 Ag4.50 F13.50 O20.50 S6'
_chemical_formula_weight         2322.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9657(3)
_cell_length_b                   31.1456(7)
_cell_length_c                   22.3769(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.729(2)
_cell_angle_gamma                90
_cell_volume                     10394.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22952
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      74.1470
_cell_measurement_theta_min      3.9700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77724
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.160
_diffrn_reflns_theta_min         3.426
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   33.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   37.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -14.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00  139.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -77.0000    0.0000 108

#__ type_ start__ end____ width___ exp.time_
  4 omega   78.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   61.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega   24.00  108.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   25.00  159.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -15.0000  -30.0000 134

#__ type_ start__ end____ width___ exp.time_
  7 omega -114.00  -14.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega  -30.00   70.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6513  -57.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000  120.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega   24.00  108.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega   78.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   30.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 12 omega   74.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   77.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
 13 omega -114.00  -77.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
 14 omega -114.00  -14.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000  120.0000 100
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0705938000
_diffrn_orient_matrix_UB_12      0.0114804000
_diffrn_orient_matrix_UB_13      -0.0438005000
_diffrn_orient_matrix_UB_21      -0.0044485000
_diffrn_orient_matrix_UB_22      0.0474779000
_diffrn_orient_matrix_UB_23      0.0188297000
_diffrn_orient_matrix_UB_31      0.0753230000
_diffrn_orient_matrix_UB_32      -0.0078648000
_diffrn_orient_matrix_UB_33      0.0499327000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14529
_reflns_number_total             20645
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.926
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         20645
_refine_ls_number_restraints     419
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0918
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1644P)²+28.1016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2610
_refine_ls_wR_factor_ref         0.2876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 F9-F8
 2.27 with sigma of 0.02
 F8-F7
 2.27 with sigma of 0.02
 O100-C101
 1.43 with sigma of 0.02
 C101-C102
 1.54 with sigma of 0.02
 O100-C101
 1.43 with sigma of 0.02
 C102-C101
 1.54 with sigma of 0.02
 C52-C51 = C50-C51
 1.54 with sigma of 0.02
 C53-C52
 1.54 with sigma of 0.02
 C62B-C63B
 1.54 with sigma of 0.02
 F7B-F8B
 2.27 with sigma of 0.02
 F9B-F7B
 2.27 with sigma of 0.02
 C77-O17
 1.2 with sigma of 0.02
 O18-C77
 1.2 with sigma of 0.02
 C78-C77
 1.54 with sigma of 0.02
 C78-O17
 2.3 with sigma of 0.02
 F15-C78 = F13-C78 = F14-C78
 1.39 with sigma of 0.02
 F15-F14
 2.27 with sigma of 0.02
 F14-F13
 2.27 with sigma of 0.02
 F13-F15
 2.27 with sigma of 0.02
 O103-C104
 1.43 with sigma of 0.02
 C105-C104
 1.54 with sigma of 0.02
 C53B-C52B
 1.54 with sigma of 0.02
 C68-C67 = C67-C66 = C65-C66 = C65-C64
 1.54 with sigma of 0.02
 C57-C58 = C55-C56 = C56-C57 = C55-C54
 1.54 with sigma of 0.02
 F8-C74 = F7-C74 = F9-C74
 1.39 with sigma of 0.02
 S1-C35 = S1-C34 = S1B-C34 = S1B-C35B
 1.83 with sigma of 0.02
 C61-C62B
 1.54 with sigma of 0.02
 C62-C61 = C63-C62
 1.54 with sigma of 0.02
 C71-C72
 1.54 with sigma of 0.02
 F6-C72 = F4-C72 = F5-C72
 1.39 with sigma of 0.02
 F12-C76
 1.39 with sigma of 0.02
 F8B-C74 = F7B-C74 = F9B-C74
 1.39 with sigma of 0.02
 S5B-C45 = S5-C45 = S5-C44 = S5B-C44B
 1.83 with sigma of 0.02
 C50B-C49 = C51B-C50B = C52B-C51B
 1.54 with sigma of 0.02
 C36-C35 \\sim C36-C35B
 with sigma of 0.02
 C44B-C43B \\sim C44-C43
 with sigma of 0.02
 S4-C43 \\sim S4B-C43B
 with sigma of 0.02
3. Rigid bond restraints
 C102, C101, O100
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C105, C104, O103
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C65, C66, C67, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S1, S1B, C35, C35B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C61, C62B, C63, C63B, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S4B, S4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C44B, C43B, C44, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C74, F8, F7B, F7, F9B, F9, F8B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S5, S5B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O14, C73, O13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F4, F6, C72, F5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C52B, C51B, C50B, C50, C51, C52, C53B, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C102 \\sim C101 \\sim O100: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C105 \\sim C104 \\sim O103: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C65 \\sim C66 \\sim C67 \\sim C68: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
S1 \\sim S1B \\sim C35 \\sim C35B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C61 \\sim C62B \\sim C62 \\sim C63B \\sim C63: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
S4B \\sim S4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C44 \\sim C44B \\sim C43B \\sim C43: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C74 \\sim F8 \\sim F7B \\sim F7 \\sim F9B \\sim F9 \\sim F8B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
S5 \\sim S5B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O14 \\sim C73 \\sim O13: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
F6 \\sim F4 \\sim C72 \\sim F5: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C52 \\sim C52B \\sim C51 \\sim C50 \\sim C50B \\sim C51B \\sim C53B \\sim C53:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O106) \\sim Ueq, Uanis(O110) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F7) = Uanis(F8) = Uanis(F9)
Uanis(F13) = Uanis(F14) = Uanis(F15)
Uanis(O17) = Uanis(O18)
Uanis(C78) = Uanis(C77)
Uanis(C44) = Uanis(C44B)
Uanis(C50B) = Uanis(C50)
5. Others
 Fixed Sof: Ag5(0.5) S1(0.53) S4(0.5) S5(0.5) F7(0.51) F8(0.51) F9(0.51)
 F13(0.5) F14(0.5) F15(0.5) O17(0.5) O18(0.5) H34A(0.53) H34B(0.53) H34C(0.47)
 H34D(0.47) C35(0.53) H35A(0.53) H35B(0.53) H36A(0.53) H36B(0.53) H36C(0.47)
 H36D(0.47) H42C(0.5) H42D(0.5) H42A(0.5) H42B(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) H45C(0.5) H45D(0.5) H45A(0.5) H45B(0.5)
 H49A(0.65) H49B(0.65) H49C(0.35) H49D(0.35) C50(0.65) H50A(0.65) H50B(0.65)
 C51(0.65) H51A(0.65) H51B(0.65) C52(0.65) H52A(0.65) H52B(0.65) C53(0.65)
 H53A(0.65) H53B(0.65) H53C(0.65) H61C(0.47) H61D(0.47) H61A(0.53) H61B(0.53)
 C62(0.53) H62A(0.53) H62B(0.53) C63(0.53) H63A(0.53) H63B(0.53) H63C(0.53)
 C77(0.5) C78(0.5) S1B(0.47) S4B(0.5) S5B(0.5) F7B(0.49) F8B(0.49) F9B(0.49)
 C35B(0.47) H35C(0.47) H35D(0.47) C43B(0.5) H43C(0.5) H43D(0.5) C44B(0.5)
 H44C(0.5) H44D(0.5) C50B(0.35) H50C(0.35) H50D(0.35) C51B(0.35) H51C(0.35)
 H51D(0.35) C52B(0.35) H52C(0.35) H52D(0.35) C53B(0.35) H53D(0.35) H53E(0.35)
 H53F(0.35) C62B(0.47) H62C(0.47) H62D(0.47) C63B(0.47) H63D(0.47) H63E(0.47)
 H63F(0.47) O100(0.5) C101(0.5) H10F(0.5) H10G(0.5) C102(0.5) H10H(0.5)
 H10I(0.5) H10J(0.5) O103(0.5) H13(0.5) C104(0.5) H10A(0.5) H10B(0.5) C105(0.5)
 H10C(0.5) H10D(0.5) H10E(0.5) O106(0.5) O107(0.5) O108(0.5) O109(0.5) O110(0.5)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C34(H34C,H34D), C35(H35A,H35B), C36(H36A,
 H36B), C36(H36C,H36D), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42C,H42D), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C45(H45C,H45D), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C49(H49C,H49D), C50(H50A,H50B),
 C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
  C57(H57A,H57B), C59(H59A,H59B), C60(H60A,H60B), C61(H61C,H61D), C61(H61A,
 H61B), C62(H62A,H62B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B),
 C67(H67A,H67B), C35B(H35C,H35D), C43B(H43C,H43D), C44B(H44C,H44D), C50B(H50C,
 H50D), C51B(H51C,H51D), C52B(H52C,H52D), C62B(H62C,H62D), C101(H10F,H10G),
 C104(H10A,H10B)
6.c Me refined with riding coordinates:
 C53(H53A,H53B,H53C), C53B(H53D,H53E,H53F)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26)
6.e Tetrahedral OH refined with riding coordinates:
 O103(H13)
6.f Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C58(H58A,H58B,H58C), C63(H63A,H63B,H63C), C68(H68A,H68B,H68C),
 C63B(H63D,H63E,H63F), C102(H10H,H10I,H10J), C105(H10C,H10D,H10E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.47032(4) 0.92944(2) 0.22357(3) 0.05639(19) Uani 1 1 d . . . . .
Ag2 Ag 0.66029(5) 0.93304(2) 0.26772(4) 0.0684(2) Uani 1 1 d . . . . .
Ag3 Ag 0.52338(5) 0.44151(2) 0.23064(4) 0.0702(2) Uani 1 1 d . . . . .
Ag4 Ag 0.34729(4) 0.44761(2) 0.28177(4) 0.0688(2) Uani 1 1 d . . . . .
Ag5 Ag 0.41573(11) 0.59842(5) 0.29908(8) 0.0763(4) Uani 0.5 1 d . . P A 1
S1 S 0.4350(3) 0.85224(13) 0.22503(19) 0.0546(9) Uani 0.53 1 d D U P B 1
S2 S 0.64626(14) 0.86644(7) 0.20280(10) 0.0580(5) Uani 1 1 d . . . . .
S3 S 0.82373(13) 0.90760(6) 0.29700(10) 0.0544(5) Uani 1 1 d . . . . .
S4 S 0.5481(2) 0.51623(12) 0.2581(2) 0.0481(8) Uani 0.5 1 d . U P A 1
S5 S 0.3455(3) 0.53146(16) 0.2504(2) 0.0639(11) Uani 0.5 1 d D U P A 1
S6 S 0.18499(12) 0.46790(6) 0.30966(9) 0.0496(4) Uani 1 1 d . . . . .
F1 F 0.6394(9) 0.9682(5) 0.0445(5) 0.176(6) Uani 1 1 d . . . . .
F2 F 0.5422(5) 1.0178(3) 0.0593(4) 0.112(3) Uani 1 1 d . . . . .
F3 F 0.6780(6) 1.0277(5) 0.0862(7) 0.201(7) Uani 1 1 d . . . . .
F4 F 0.4861(11) 1.0526(3) 0.3673(7) 0.188(5) Uani 1 1 d D U . . .
F5 F 0.5839(12) 1.0273(8) 0.4257(9) 0.311(11) Uani 1 1 d D U . . .
F6 F 0.4488(16) 1.0040(4) 0.4255(8) 0.246(8) Uani 1 1 d D U . . .
F7 F 0.3999(12) 0.3496(9) 0.0757(10) 0.171(6) Uani 0.51 1 d D U P C 1
F8 F 0.2637(14) 0.3474(9) 0.1107(10) 0.171(6) Uani 0.51 1 d D U P C 1
F9 F 0.3028(15) 0.4041(8) 0.0570(10) 0.171(6) Uani 0.51 1 d D U P C 1
F10 F 0.5582(7) 0.3210(3) 0.3666(5) 0.148(5) Uani 1 1 d . . . . .
F11 F 0.4288(8) 0.3223(3) 0.3955(5) 0.142(4) Uani 1 1 d . . . . .
F12 F 0.5193(7) 0.3595(3) 0.4405(4) 0.131(3) Uani 1 1 d D . . . .
F13 F 0.4167(16) 0.7277(9) 0.1688(13) 0.242(10) Uani 0.5 1 d D . P A 1
F14 F 0.5556(19) 0.7047(9) 0.1686(13) 0.242(10) Uani 0.5 1 d D . P A 1
F15 F 0.511(2) 0.7337(8) 0.2529(11) 0.242(10) Uani 0.5 1 d D . P A 1
O1 O 0.3456(4) 0.79045(18) 0.3293(3) 0.0635(16) Uani 1 1 d . . . . .
O2 O 0.2464(4) 0.6443(2) 0.2884(3) 0.0700(18) Uani 1 1 d . . . . .
O3 O 0.7322(4) 0.84531(16) 0.3886(3) 0.0490(12) Uani 1 1 d . . . . .
O4 O 0.4340(5) 0.85978(19) 0.4564(4) 0.0712(19) Uani 1 1 d . . . . .
O5 O 0.6660(4) 0.58521(17) 0.3095(2) 0.0509(12) Uani 1 1 d . . . . .
O6 O 0.7390(5) 0.73315(19) 0.2654(3) 0.0629(16) Uani 1 1 d . . . . .
O7 O 0.2994(3) 0.52997(16) 0.3992(3) 0.0505(13) Uani 1 1 d . . . . .
O8 O 0.6219(3) 0.51383(14) 0.4331(3) 0.0461(12) Uani 1 1 d . . . . .
O9 O 0.5266(5) 0.9720(3) 0.1547(4) 0.099(3) Uani 1 1 d . . . . .
O10 O 0.6722(5) 0.9736(3) 0.1769(5) 0.113(4) Uani 1 1 d . . . . .
O11 O 0.4745(6) 0.9768(4) 0.3074(4) 0.107(3) Uani 1 1 d . . . . .
O12 O 0.6173(7) 0.9729(3) 0.3428(5) 0.118(4) Uani 1 1 d . . . . .
O13 O 0.4481(5) 0.4091(4) 0.1518(5) 0.122(4) Uani 1 1 d . U . . .
O14 O 0.3263(7) 0.4031(6) 0.1940(5) 0.168(6) Uani 1 1 d . U . . .
O15 O 0.5300(5) 0.3910(3) 0.3067(4) 0.080(2) Uani 1 1 d . . . . .
O16 O 0.4072(5) 0.4032(3) 0.3517(4) 0.088(3) Uani 1 1 d . . . . .
O17 O 0.480(3) 0.6586(13) 0.2761(19) 0.244(19) Uani 0.5 1 d D . P A 1
O18 O 0.398(3) 0.6505(12) 0.1925(16) 0.244(19) Uani 0.5 1 d D . P A 1
C1 C 0.3188(5) 0.6631(2) 0.3816(4) 0.0521(19) Uani 1 1 d . . . . .
C2 C 0.3585(5) 0.6944(2) 0.4195(4) 0.0512(19) Uani 1 1 d . . . . .
H2 H 0.3812 0.6861 0.4577 0.061 Uiso 1 1 calc R . . . .
C3 C 0.3662(5) 0.7377(2) 0.4035(4) 0.0495(19) Uani 1 1 d . . . . .
C4 C 0.3324(5) 0.7487(3) 0.3453(5) 0.058(2) Uani 1 1 d . . . . .
C5 C 0.2926(5) 0.7180(3) 0.3062(4) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.2707 0.7257 0.2676 0.069 Uiso 1 1 calc R . . . .
C6 C 0.2857(5) 0.6755(3) 0.3254(4) 0.057(2) Uani 1 1 d . . . . .
C7 C 0.4008(5) 0.7726(3) 0.4469(4) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.3565 0.7959 0.4433 0.066 Uiso 1 1 calc R . . . .
C8 C 0.4896(5) 0.7921(2) 0.4324(4) 0.0464(17) Uani 1 1 d . . . . .
C9 C 0.5605(5) 0.7672(2) 0.4139(3) 0.0421(15) Uani 1 1 d . . . . .
H9 H 0.5516 0.7378 0.4094 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6430(5) 0.7840(2) 0.4021(3) 0.0417(15) Uani 1 1 d . . . . .
C11 C 0.6538(5) 0.8287(2) 0.4072(3) 0.0430(15) Uani 1 1 d . . . . .
C12 C 0.5846(5) 0.8552(3) 0.4248(4) 0.0520(18) Uani 1 1 d . . . . .
H12 H 0.5922 0.8848 0.4278 0.062 Uiso 1 1 calc R . . . .
C13 C 0.5047(6) 0.8359(3) 0.4376(4) 0.056(2) Uani 1 1 d . . . . .
C14 C 0.7221(5) 0.7582(2) 0.3830(4) 0.0441(16) Uani 1 1 d . . . . .
H14 H 0.7452 0.7735 0.3492 0.053 Uiso 1 1 calc R . . . .
C15 C 0.7000(5) 0.7129(2) 0.3617(3) 0.0433(16) Uani 1 1 d . . . . .
C16 C 0.6762(4) 0.6806(2) 0.4003(3) 0.0381(14) Uani 1 1 d . . . . .
H16 H 0.6666 0.6881 0.4395 0.046 Uiso 1 1 calc R . . . .
C17 C 0.6661(4) 0.6379(2) 0.3841(3) 0.0374(14) Uani 1 1 d . . . . .
C18 C 0.6789(4) 0.6274(2) 0.3248(3) 0.0404(14) Uani 1 1 d . . . . .
C19 C 0.7029(5) 0.6590(3) 0.2839(4) 0.0503(18) Uani 1 1 d . . . . .
H19 H 0.7113 0.6517 0.2445 0.060 Uiso 1 1 calc R . . . .
C20 C 0.7137(5) 0.7006(2) 0.3029(4) 0.0470(17) Uani 1 1 d . . . . .
C21 C 0.6511(4) 0.6017(2) 0.4285(3) 0.0385(14) Uani 1 1 d . . . . .
H21 H 0.6928 0.5787 0.4198 0.046 Uiso 1 1 calc R . . . .
C22 C 0.5574(4) 0.5822(2) 0.4206(3) 0.0368(13) Uani 1 1 d . . . . .
C23 C 0.4798(4) 0.6074(2) 0.4125(3) 0.0386(14) Uani 1 1 d . . . . .
H23 H 0.4863 0.6370 0.4102 0.046 Uiso 1 1 calc R . . A .
C24 C 0.3932(4) 0.5902(2) 0.4075(3) 0.0394(14) Uani 1 1 d . . . . .
C25 C 0.3848(5) 0.5457(2) 0.4094(3) 0.0410(15) Uani 1 1 d . . . . .
C26 C 0.4598(5) 0.5191(2) 0.4195(3) 0.0422(15) Uani 1 1 d . . . . .
H26 H 0.4530 0.4896 0.4231 0.051 Uiso 1 1 calc R . . . .
C27 C 0.5459(4) 0.5378(2) 0.4241(3) 0.0379(14) Uani 1 1 d . . . . .
C28 C 0.3068(5) 0.6172(3) 0.4022(4) 0.054(2) Uani 1 1 d . . . . .
H28 H 0.2655 0.6033 0.3719 0.065 Uiso 1 1 calc R . . . .
C29 C 0.1828(10) 0.6583(5) 0.2431(7) 0.103(4) Uani 1 1 d . . . . .
H29A H 0.2123 0.6649 0.2077 0.155 Uiso 1 1 calc GR . . . .
H29B H 0.1535 0.6836 0.2563 0.155 Uiso 1 1 calc GR . . . .
H29C H 0.1392 0.6362 0.2343 0.155 Uiso 1 1 calc GR . . . .
C30 C 0.4440(8) 0.9052(3) 0.4565(7) 0.089(4) Uani 1 1 d . . . . .
H30A H 0.4469 0.9152 0.4162 0.134 Uiso 1 1 calc GR . . . .
H30B H 0.4982 0.9129 0.4800 0.134 Uiso 1 1 calc GR . . . .
H30C H 0.3937 0.9182 0.4735 0.134 Uiso 1 1 calc GR . . . .
C31 C 0.7783(11) 0.7198(4) 0.2117(6) 0.107(5) Uani 1 1 d . . . . .
H31A H 0.7353 0.7035 0.1869 0.161 Uiso 1 1 calc GR . . . .
H31B H 0.8302 0.7024 0.2223 0.161 Uiso 1 1 calc GR . . . .
H31C H 0.7957 0.7447 0.1901 0.161 Uiso 1 1 calc GR . . . .
C32 C 0.6138(5) 0.4682(2) 0.4236(4) 0.0510(18) Uani 1 1 d . . . . .
H32A H 0.5876 0.4628 0.3837 0.077 Uiso 1 1 calc GR . . . .
H32B H 0.5763 0.4562 0.4522 0.077 Uiso 1 1 calc GR . . . .
H32C H 0.6721 0.4553 0.4287 0.077 Uiso 1 1 calc GR . . . .
C33 C 0.3061(6) 0.8041(4) 0.2718(6) 0.083(4) Uani 1 1 d . . . . .
H33A H 0.2413 0.8024 0.2706 0.100 Uiso 1 1 calc R . . . .
H33B H 0.3262 0.7858 0.2405 0.100 Uiso 1 1 calc R . . . .
C34 C 0.3352(5) 0.8501(3) 0.2624(5) 0.075(3) Uani 1 1 d D . . . .
H34A H 0.3450 0.8643 0.3010 0.090 Uiso 0.53 1 calc R . P B 1
H34B H 0.2879 0.8653 0.2389 0.090 Uiso 0.53 1 calc R . P B 1
H34C H 0.3036 0.8686 0.2885 0.090 Uiso 0.47 1 calc R . P B 2
H34D H 0.3170 0.8583 0.2214 0.090 Uiso 0.47 1 calc R . P B 2
C35 C 0.5155(9) 0.8150(5) 0.2404(10) 0.063(4) Uani 0.53 1 d D U P B 1
H35A H 0.5021 0.8022 0.2782 0.075 Uiso 0.53 1 calc R . P B 1
H35B H 0.5039 0.7928 0.2103 0.075 Uiso 0.53 1 calc R . P B 1
C36 C 0.6080(6) 0.8208(3) 0.2451(5) 0.060(2) Uani 1 1 d . . . . .
H36A H 0.6359 0.7949 0.2312 0.072 Uiso 0.53 1 calc R . P B 1
H36B H 0.6283 0.8246 0.2870 0.072 Uiso 0.53 1 calc R . P B 1
H36C H 0.5943 0.7975 0.2171 0.072 Uiso 0.47 1 calc R . P B 2
H36D H 0.6574 0.8115 0.2728 0.072 Uiso 0.47 1 calc R . P B 2
C37 C 0.7661(6) 0.8541(3) 0.2039(4) 0.060(2) Uani 1 1 d . . . . .
H37A H 0.7724 0.8260 0.1860 0.072 Uiso 1 1 calc R . . . .
H37B H 0.7935 0.8748 0.1787 0.072 Uiso 1 1 calc R . . . .
C38 C 0.8176(6) 0.8541(3) 0.2643(4) 0.0543(19) Uani 1 1 d . . . . .
H38A H 0.8778 0.8436 0.2603 0.065 Uiso 1 1 calc R . . . .
H38B H 0.7888 0.8349 0.2908 0.065 Uiso 1 1 calc R . . . .
C39 C 0.8423(6) 0.8983(3) 0.3768(4) 0.062(2) Uani 1 1 d . . . . .
H39A H 0.8854 0.8752 0.3837 0.075 Uiso 1 1 calc R . . . .
H39B H 0.8684 0.9239 0.3957 0.075 Uiso 1 1 calc R . . . .
C40 C 0.7592(7) 0.8870(3) 0.4060(4) 0.060(2) Uani 1 1 d . . . . .
H40A H 0.7707 0.8884 0.4492 0.072 Uiso 1 1 calc R . . . .
H40B H 0.7119 0.9073 0.3939 0.072 Uiso 1 1 calc R . . . .
C41 C 0.6904(6) 0.5710(3) 0.2522(5) 0.066(3) Uani 1 1 d . . . . .
H41A H 0.7546 0.5734 0.2497 0.079 Uiso 1 1 calc R . . . .
H41B H 0.6600 0.5879 0.2203 0.079 Uiso 1 1 calc R . . . .
C42 C 0.6617(5) 0.5250(3) 0.2475(5) 0.060(2) Uani 1 1 d . . . . .
H42C H 0.6674 0.5119 0.2869 0.072 Uiso 0.5 1 calc R . P A 2
H42D H 0.7002 0.5095 0.2221 0.072 Uiso 0.5 1 calc R . P A 2
H42A H 0.6980 0.5084 0.2771 0.072 Uiso 0.5 1 calc R . P A 1
H42B H 0.6735 0.5143 0.2082 0.072 Uiso 0.5 1 calc R . P A 1
C43 C 0.4924(10) 0.5413(7) 0.1900(9) 0.069(5) Uani 0.5 1 d . U P A 1
H43A H 0.4951 0.5723 0.1942 0.082 Uiso 0.5 1 calc R . P A 1
H43B H 0.5245 0.5335 0.1556 0.082 Uiso 0.5 1 calc R . P A 1
C44 C 0.3947(10) 0.5275(6) 0.1784(7) 0.059(3) Uani 0.5 1 d D U P A 1
H44A H 0.3909 0.4983 0.1635 0.071 Uiso 0.5 1 calc R . P A 1
H44B H 0.3633 0.5463 0.1491 0.071 Uiso 0.5 1 calc R . P A 1
C45 C 0.2195(6) 0.5257(4) 0.2208(6) 0.090(4) Uani 1 1 d D . . . .
H45C H 0.2193 0.5561 0.2115 0.108 Uiso 0.5 1 calc R . P A 2
H45D H 0.1792 0.5122 0.1902 0.108 Uiso 0.5 1 calc R . P A 2
H45A H 0.1983 0.5509 0.1984 0.108 Uiso 0.5 1 calc R . P A 1
H45B H 0.2096 0.5004 0.1959 0.108 Uiso 0.5 1 calc R . P A 1
C46 C 0.1755(6) 0.5216(3) 0.2781(4) 0.059(2) Uani 1 1 d . . . . .
H46A H 0.1125 0.5289 0.2708 0.070 Uiso 1 1 calc R . . . .
H46B H 0.2026 0.5419 0.3071 0.070 Uiso 1 1 calc R . . . .
C47 C 0.1857(5) 0.4774(2) 0.3902(4) 0.0487(17) Uani 1 1 d . . . . .
H47A H 0.1458 0.5011 0.3972 0.058 Uiso 1 1 calc R . . . .
H47B H 0.1632 0.4520 0.4092 0.058 Uiso 1 1 calc R . . . .
C48 C 0.2780(5) 0.4875(2) 0.4181(4) 0.0479(17) Uani 1 1 d . . . . .
H48A H 0.2790 0.4863 0.4615 0.058 Uiso 1 1 calc R . . . .
H48B H 0.3211 0.4671 0.4051 0.058 Uiso 1 1 calc R . . . .
C49 C 0.4073(8) 0.7583(3) 0.5127(5) 0.073(3) Uani 1 1 d D . . . .
H49A H 0.3492 0.7472 0.5212 0.087 Uiso 0.65 1 calc R . P D 1
H49B H 0.4495 0.7346 0.5169 0.087 Uiso 0.65 1 calc R . P D 1
H49C H 0.4402 0.7798 0.5369 0.087 Uiso 0.35 1 calc R . P E 2
H49D H 0.4409 0.7317 0.5165 0.087 Uiso 0.35 1 calc R . P E 2
C50 C 0.4346(15) 0.7903(7) 0.5589(10) 0.105(6) Uani 0.65 1 d D U P F 1
H50A H 0.4835 0.8075 0.5460 0.126 Uiso 0.65 1 calc R . P F 1
H50B H 0.4554 0.7759 0.5959 0.126 Uiso 0.65 1 calc R . P F 1
C51 C 0.3559(16) 0.8192(6) 0.5698(11) 0.130(7) Uani 0.65 1 d D U P F 1
H51A H 0.3080 0.8024 0.5849 0.155 Uiso 0.65 1 calc R . P F 1
H51B H 0.3331 0.8327 0.5326 0.155 Uiso 0.65 1 calc R . P F 1
C52 C 0.389(2) 0.8540(8) 0.6166(13) 0.180(12) Uani 0.65 1 d D U P F 1
H52A H 0.4095 0.8403 0.6541 0.216 Uiso 0.65 1 calc R . P F 1
H52B H 0.4392 0.8695 0.6021 0.216 Uiso 0.65 1 calc R . P F 1
C53 C 0.313(3) 0.8856(10) 0.6271(19) 0.212(17) Uani 0.65 1 d D U P F 1
H53A H 0.3343 0.9068 0.6559 0.319 Uiso 0.65 1 calc R . P F 1
H53B H 0.2933 0.8995 0.5900 0.319 Uiso 0.65 1 calc R . P F 1
H53C H 0.2637 0.8703 0.6419 0.319 Uiso 0.65 1 calc R . P F 1
C54 C 0.7986(5) 0.7569(3) 0.4336(4) 0.0530(18) Uani 1 1 d D . . . .
H54A H 0.8090 0.7858 0.4487 0.064 Uiso 1 1 calc R . . . .
H54B H 0.7793 0.7396 0.4662 0.064 Uiso 1 1 calc R . . . .
C55 C 0.8874(6) 0.7388(3) 0.4148(5) 0.075(3) Uani 1 1 d D . . . .
H55A H 0.8780 0.7092 0.4021 0.090 Uiso 1 1 calc R . . . .
H55B H 0.9308 0.7387 0.4495 0.090 Uiso 1 1 calc R . . . .
C56 C 0.9270(6) 0.7640(4) 0.3637(6) 0.085(3) Uani 1 1 d D . . . .
H56A H 0.8826 0.7646 0.3296 0.102 Uiso 1 1 calc R . . . .
H56B H 0.9368 0.7934 0.3770 0.102 Uiso 1 1 calc R . . . .
C57 C 1.0140(9) 0.7470(5) 0.3427(10) 0.163(10) Uani 1 1 d D . . . .
H57A H 1.0068 0.7169 0.3326 0.196 Uiso 1 1 calc R . . . .
H57B H 1.0609 0.7494 0.3751 0.196 Uiso 1 1 calc R . . . .
C58 C 1.0430(10) 0.7716(5) 0.2873(9) 0.148(8) Uani 1 1 d D . . . .
H58A H 0.9937 0.7729 0.2571 0.222 Uiso 1 1 calc GR . . . .
H58B H 1.0924 0.7570 0.2716 0.222 Uiso 1 1 calc GR . . . .
H58C H 1.0609 0.8002 0.2989 0.222 Uiso 1 1 calc GR . . . .
C59 C 0.6744(5) 0.6143(2) 0.4929(3) 0.0436(15) Uani 1 1 d . . . . .
H59A H 0.6549 0.5917 0.5187 0.052 Uiso 1 1 calc R . . . .
H59B H 0.6418 0.6402 0.5014 0.052 Uiso 1 1 calc R . . . .
C60 C 0.7750(6) 0.6222(3) 0.5080(4) 0.060(2) Uani 1 1 d . . . . .
H60A H 0.8068 0.5954 0.5037 0.072 Uiso 1 1 calc R . . . .
H60B H 0.7958 0.6424 0.4792 0.072 Uiso 1 1 calc R . . . .
C61 C 0.7987(10) 0.6396(6) 0.5706(7) 0.113(5) Uani 1 1 d D U . . .
H61C H 0.7647 0.6241 0.5989 0.136 Uiso 0.47 1 calc R . P G 2
H61D H 0.7820 0.6696 0.5720 0.136 Uiso 0.47 1 calc R . P G 2
H61A H 0.7993 0.6169 0.6004 0.136 Uiso 0.53 1 calc R . P H 1
H61B H 0.7570 0.6618 0.5807 0.136 Uiso 0.53 1 calc R . P H 1
C62 C 0.8981(15) 0.6589(10) 0.5654(15) 0.131(8) Uani 0.53 1 d D U P I 1
H62A H 0.8992 0.6748 0.5282 0.157 Uiso 0.53 1 calc R . P I 1
H62B H 0.9127 0.6787 0.5983 0.157 Uiso 0.53 1 calc R . P I 1
C63 C 0.9700(17) 0.6222(10) 0.5671(15) 0.132(10) Uani 0.53 1 d D U P I 1
H63A H 0.9796 0.6111 0.6072 0.198 Uiso 0.53 1 calc GR . P I 1
H63B H 1.0254 0.6334 0.5548 0.198 Uiso 0.53 1 calc GR . P I 1
H63C H 0.9492 0.5995 0.5404 0.198 Uiso 0.53 1 calc GR . P I 1
C64 C 0.2620(6) 0.6157(3) 0.4619(5) 0.075(3) Uani 1 1 d D . . . .
H64A H 0.2972 0.6323 0.4920 0.090 Uiso 1 1 calc R . . . .
H64B H 0.2603 0.5862 0.4759 0.090 Uiso 1 1 calc R . . . .
C65 C 0.1656(7) 0.6338(4) 0.4542(7) 0.103(4) Uani 1 1 d D U . . .
H65A H 0.1691 0.6640 0.4441 0.123 Uiso 1 1 calc R . . . .
H65B H 0.1400 0.6319 0.4925 0.123 Uiso 1 1 calc R . . . .
C66 C 0.0997(8) 0.6117(5) 0.4060(8) 0.130(5) Uani 1 1 d D U . . .
H66A H 0.1249 0.6155 0.3678 0.156 Uiso 1 1 calc R . . . .
H66B H 0.1019 0.5812 0.4147 0.156 Uiso 1 1 calc R . . . .
C67 C 0.0002(9) 0.6237(6) 0.3960(11) 0.172(8) Uani 1 1 d D U . . .
H67A H -0.0031 0.6548 0.3937 0.207 Uiso 1 1 calc R . . . .
H67B H -0.0279 0.6153 0.4317 0.207 Uiso 1 1 calc R . . . .
C68 C -0.0584(12) 0.6057(9) 0.3413(12) 0.221(12) Uani 1 1 d D U . . .
H68A H -0.0788 0.5774 0.3505 0.332 Uiso 1 1 calc GR . . . .
H68B H -0.0236 0.6044 0.3072 0.332 Uiso 1 1 calc GR . . . .
H68C H -0.1091 0.6242 0.3325 0.332 Uiso 1 1 calc GR . . . .
C69 C 0.6047(6) 0.9790(3) 0.1453(5) 0.072(3) Uani 1 1 d . . . . .
C70 C 0.6155(8) 0.9979(5) 0.0836(7) 0.104(5) Uani 1 1 d . . . . .
C71 C 0.5381(11) 0.9844(4) 0.3415(6) 0.095(4) Uani 1 1 d D . . . .
C72 C 0.5152(12) 1.0150(5) 0.3912(8) 0.155(6) Uani 1 1 d D U . . .
C73 C 0.3729(8) 0.3979(6) 0.1559(6) 0.103(4) Uani 1 1 d . U . . .
C74 C 0.3323(10) 0.3738(6) 0.1020(7) 0.175(7) Uani 1 1 d D U . . .
C75 C 0.4762(7) 0.3841(3) 0.3425(4) 0.065(2) Uani 1 1 d . . . . .
C76 C 0.4997(9) 0.3459(4) 0.3846(5) 0.087(4) Uani 1 1 d D . . . .
C77 C 0.464(2) 0.6632(9) 0.2227(18) 0.19(2) Uani 0.5 1 d D . P A 1
C78 C 0.4851(14) 0.7099(7) 0.2039(12) 0.19(2) Uani 0.5 1 d D . P A 1
S1B S 0.4537(3) 0.85970(12) 0.2765(2) 0.0478(9) Uani 0.47 1 d D U P B 2
S4B S 0.5449(3) 0.52118(14) 0.2157(3) 0.0592(10) Uani 0.5 1 d . U P A 2
S5B S 0.3293(2) 0.50675(12) 0.20881(16) 0.0454(7) Uani 0.5 1 d D U P A 2
F7B F 0.332(2) 0.3301(7) 0.1151(12) 0.209(10) Uani 0.49 1 d D U P C 2
F8B F 0.2445(13) 0.3869(10) 0.0894(12) 0.218(11) Uani 0.49 1 d D U P C 2
F9B F 0.355(3) 0.3838(12) 0.0476(9) 0.274(15) Uani 0.49 1 d D U P C 2
C35B C 0.5345(11) 0.8271(6) 0.2773(9) 0.061(4) Uani 0.47 1 d D U P B 2
H35C H 0.5608 0.8289 0.3183 0.073 Uiso 0.47 1 calc R . P B 2
H35D H 0.5047 0.7994 0.2745 0.073 Uiso 0.47 1 calc R . P B 2
C43B C 0.4771(10) 0.5432(6) 0.2714(9) 0.066(5) Uani 0.5 1 d . U P A 2
H43C H 0.4719 0.5224 0.3032 0.080 Uiso 0.5 1 calc R . P A 2
H43D H 0.5058 0.5687 0.2889 0.080 Uiso 0.5 1 calc R . P A 2
C44B C 0.3844(10) 0.5547(5) 0.2432(9) 0.059(3) Uani 0.5 1 d D U P A 2
H44C H 0.3894 0.5766 0.2129 0.071 Uiso 0.5 1 calc R . P A 2
H44D H 0.3484 0.5661 0.2736 0.071 Uiso 0.5 1 calc R . P A 2
C50B C 0.3136(19) 0.7515(11) 0.5371(19) 0.105(6) Uani 0.35 1 d D U P F 2
H50C H 0.2795 0.7315 0.5110 0.126 Uiso 0.35 1 calc R . P F 2
H50D H 0.3222 0.7384 0.5765 0.126 Uiso 0.35 1 calc R . P F 2
C51B C 0.258(3) 0.7926(11) 0.542(2) 0.131(11) Uani 0.35 1 d D U P F 2
H51C H 0.2027 0.7843 0.5580 0.157 Uiso 0.35 1 calc R . P F 2
H51D H 0.2429 0.8025 0.5014 0.157 Uiso 0.35 1 calc R . P F 2
C52B C 0.294(4) 0.8324(13) 0.579(3) 0.146(12) Uani 0.35 1 d D U P F 2
H52C H 0.3395 0.8445 0.5552 0.175 Uiso 0.35 1 calc R . P F 2
H52D H 0.3256 0.8205 0.6142 0.175 Uiso 0.35 1 calc R . P F 2
C53B C 0.243(5) 0.8720(15) 0.601(3) 0.144(18) Uani 0.35 1 d D U P F 2
H53D H 0.2850 0.8910 0.6226 0.217 Uiso 0.35 1 calc R . P F 2
H53E H 0.2134 0.8869 0.5677 0.217 Uiso 0.35 1 calc R . P F 2
H53F H 0.1993 0.8626 0.6275 0.217 Uiso 0.35 1 calc R . P F 2
C62B C 0.9030(15) 0.6348(11) 0.5900(16) 0.111(8) Uani 0.47 1 d D U P I 2
H62C H 0.9133 0.6365 0.6333 0.133 Uiso 0.47 1 calc R . P I 2
H62D H 0.9241 0.6071 0.5773 0.133 Uiso 0.47 1 calc R . P I 2
C63B C 0.956(3) 0.6717(14) 0.5603(19) 0.160(15) Uani 0.47 1 d D U P I 2
H63D H 0.9486 0.6687 0.5175 0.241 Uiso 0.47 1 calc GR . P I 2
H63E H 1.0181 0.6699 0.5738 0.241 Uiso 0.47 1 calc GR . P I 2
H63F H 0.9325 0.6990 0.5715 0.241 Uiso 0.47 1 calc GR . P I 2
O100 O 0.7667(18) 0.8903(8) 0.6110(12) 0.142(8) Uani 0.5 1 d D U P J 2
C101 C 0.688(2) 0.8721(12) 0.5814(14) 0.147(12) Uani 0.5 1 d D U P J 2
H10F H 0.6731 0.8861 0.5432 0.177 Uiso 0.5 1 calc R . P J 2
H10G H 0.6376 0.8751 0.6058 0.177 Uiso 0.5 1 calc R . P J 2
C102 C 0.709(3) 0.8241(12) 0.5720(15) 0.145(13) Uani 0.5 1 d D U P J 2
H10H H 0.6825 0.8149 0.5337 0.218 Uiso 0.5 1 calc GR . P J 2
H10I H 0.6859 0.8074 0.6031 0.218 Uiso 0.5 1 calc GR . P J 2
H10J H 0.7732 0.8203 0.5733 0.218 Uiso 0.5 1 calc GR . P J 2
O103 O 0.286(2) 0.7013(11) 0.1357(14) 0.186(13) Uani 0.5 1 d D U P K 1
H13 H 0.3392 0.7074 0.1396 0.279 Uiso 0.5 1 calc R . P K 1
C104 C 0.237(3) 0.7350(13) 0.103(2) 0.193(18) Uani 0.5 1 d D U P K 1
H10A H 0.2729 0.7473 0.0736 0.231 Uiso 0.5 1 calc R . P K 1
H10B H 0.2223 0.7576 0.1308 0.231 Uiso 0.5 1 calc R . P K 1
C105 C 0.152(3) 0.7157(15) 0.0736(19) 0.164(16) Uani 0.5 1 d D U P K 1
H10C H 0.1510 0.7200 0.0311 0.247 Uiso 0.5 1 calc GR . P K 1
H10D H 0.1013 0.7292 0.0888 0.247 Uiso 0.5 1 calc GR . P K 1
H10E H 0.1514 0.6855 0.0820 0.247 Uiso 0.5 1 calc GR . P K 1
O106 O 0.479(3) 0.627(2) 0.0390(19) 0.32(3) Uani 0.5 1 d . U P L 1
O107 O 0.5211(14) 0.5645(8) 0.1247(9) 0.139(11) Uani 0.5 1 d . . P M 2
O108 O 0.7094(17) 0.4995(8) 0.1047(10) 0.124(7) Uani 0.5 1 d . . P N 2
O109 O 0.484(3) 0.6576(13) 0.2418(15) 0.136(10) Uiso 0.5 1 d . . P O 2
O110 O 0.279(5) 0.509(2) 0.002(4) 0.49(6) Uani 0.5 1 d . U P P 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.9341(9) . ?
Ag1 S1 2.463(4) . ?
Ag1 S6 2.6654(19) 2 ?
Ag1 O9 2.248(7) . ?
Ag1 O11 2.384(9) . ?
Ag1 S1B 2.496(4) . ?
Ag2 S2 2.531(3) . ?
Ag2 S3 2.603(2) . ?
Ag2 O10 2.413(9) . ?
Ag2 O12 2.225(10) . ?
Ag3 Ag4 2.9643(9) . ?
Ag3 S3 2.6396(19) 2_645 ?
Ag3 S4 2.427(4) . ?
Ag3 O13 2.252(9) . ?
Ag3 O15 2.314(8) . ?
Ag3 S4B 2.528(5) . ?
Ag4 S5 2.704(5) . ?
Ag4 S6 2.6340(19) . ?
Ag4 O14 2.403(11) . ?
Ag4 O16 2.222(7) . ?
Ag4 S5B 2.461(4) . ?
Ag5 S5 2.540(6) . ?
Ag5 O17 2.19(4) . ?
Ag5 C23 2.652(8) . ?
Ag5 C24 2.491(7) . ?
S1 C34 1.772(9) . ?
S1 C35 1.687(13) . ?
S2 C36 1.825(8) . ?
S2 C37 1.833(9) . ?
S3 Ag3 2.6397(19) 2_655 ?
S3 C38 1.818(9) . ?
S3 C39 1.807(10) . ?
S4 C42 1.756(8) . ?
S4 C43 1.849(16) . ?
S5 C44 1.829(14) . ?
S5 C45 1.955(10) . ?
S6 Ag1 2.6653(19) 2_545 ?
S6 C46 1.815(9) . ?
S6 C47 1.825(9) . ?
F1 C70 1.34(2) . ?
F2 C70 1.337(14) . ?
F3 C70 1.315(18) . ?
F4 C72 1.345(16) . ?
F5 C72 1.293(16) . ?
F6 C72 1.348(16) . ?
F7 C74 1.428(17) . ?
F8 C74 1.343(16) . ?
F9 C74 1.423(17) . ?
F10 C76 1.261(13) . ?
F11 C76 1.330(17) . ?
F12 C76 1.330(12) . ?
F13 C78 1.357(18) . ?
F14 C78 1.380(17) . ?
F15 C78 1.354(18) . ?
O1 C4 1.368(9) . ?
O1 C33 1.436(13) . ?
O2 C6 1.378(12) . ?
O2 C29 1.402(14) . ?
O3 C11 1.378(9) . ?
O3 C40 1.405(10) . ?
O4 C13 1.386(9) . ?
O4 C30 1.422(12) . ?
O5 C18 1.368(9) . ?
O5 C41 1.433(10) . ?
O6 C20 1.389(9) . ?
O6 C31 1.442(11) . ?
O7 C25 1.370(8) . ?
O7 C48 1.432(8) . ?
O8 C27 1.361(8) . ?
O8 C32 1.440(8) . ?
O9 C69 1.224(11) . ?
O10 C69 1.195(13) . ?
O11 C71 1.193(16) . ?
O12 C71 1.237(17) . ?
O13 C73 1.189(13) . ?
O14 C73 1.157(15) . ?
O15 C75 1.202(12) . ?
O16 C75 1.223(11) . ?
O17 C77 1.21(2) . ?
O18 C77 1.21(2) . ?
C1 C2 1.393(13) . ?
C1 C6 1.368(13) . ?
C1 C28 1.517(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.403(10) . ?
C3 C4 1.401(13) . ?
C3 C7 1.518(13) . ?
C4 C5 1.396(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(11) . ?
C7 H7 0.9800 . ?
C7 C8 1.521(10) . ?
C7 C49 1.533(13) . ?
C8 C9 1.403(9) . ?
C8 C13 1.387(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(9) . ?
C10 C11 1.404(10) . ?
C10 C14 1.521(9) . ?
C11 C12 1.406(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(12) . ?
C14 H14 0.9800 . ?
C14 C15 1.518(10) . ?
C14 C54 1.542(11) . ?
C15 C16 1.392(9) . ?
C15 C20 1.401(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(9) . ?
C17 C18 1.393(10) . ?
C17 C21 1.530(9) . ?
C18 C19 1.411(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(11) . ?
C21 H21 0.9800 . ?
C21 C22 1.526(9) . ?
C21 C59 1.507(11) . ?
C22 C23 1.401(9) . ?
C22 C27 1.395(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.398(9) . ?
C24 C25 1.393(9) . ?
C24 C28 1.538(9) . ?
C25 C26 1.398(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.410(9) . ?
C28 H28 0.9800 . ?
C28 C64 1.545(12) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.517(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 S1B 1.801(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.391(16) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C36 H36D 0.9700 . ?
C36 C35B 1.378(16) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.499(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.495(12) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.497(13) . ?
C42 H42C 0.9700 . ?
C42 H42D 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 S4B 1.836(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.525(19) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45C 0.9700 . ?
C45 H45D 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.495(14) . ?
C45 S5B 1.788(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.502(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C49 H49D 0.9700 . ?
C49 C50 1.47(3) . ?
C49 C50B 1.562(18) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.516(17) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.560(18) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.538(19) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.533(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.545(12) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.516(12) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.548(15) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.535(11) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.516(15) . ?
C61 H61C 0.9700 . ?
C61 H61D 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.618(18) . ?
C61 C62B 1.593(18) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.570(19) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.545(11) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.559(16) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.533(14) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.550(18) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.522(17) . ?
C71 C72 1.523(15) . ?
C73 C74 1.50(2) . ?
C74 F7B 1.393(17) . ?
C74 F8B 1.382(17) . ?
C74 F9B 1.329(17) . ?
C75 C76 1.541(16) . ?
C77 C78 1.555(19) . ?
S1B C35B 1.578(14) . ?
S4B C43B 1.806(15) . ?
S5B C44B 1.842(14) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C43B H43C 0.9700 . ?
C43B H43D 0.9700 . ?
C43B C44B 1.52(2) . ?
C44B H44C 0.9700 . ?
C44B H44D 0.9700 . ?
C50B H50C 0.9700 . ?
C50B H50D 0.9700 . ?
C50B C51B 1.533(19) . ?
C51B H51C 0.9700 . ?
C51B H51D 0.9700 . ?
C51B C52B 1.55(2) . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?
C52B C53B 1.56(2) . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
C62B H62C 0.9700 . ?
C62B H62D 0.9700 . ?
C62B C63B 1.572(19) . ?
C63B H63D 0.9600 . ?
C63B H63E 0.9600 . ?
C63B H63F 0.9600 . ?
O100 C101 1.423(14) . ?
C101 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 C102 1.545(14) . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C102 H10J 0.9600 . ?
O103 H13 0.8200 . ?
O103 C104 1.440(19) . ?
C104 H10A 0.9700 . ?
C104 H10B 0.9700 . ?
C104 C105 1.51(2) . ?
C105 H10C 0.9600 . ?
C105 H10D 0.9600 . ?
C105 H10E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ag1 Ag2 103.65(10) . . ?
S1 Ag1 S6 105.02(10) . 2 ?
S6 Ag1 Ag2 151.08(5) 2 . ?
O9 Ag1 Ag2 78.5(2) . . ?
O9 Ag1 S1 132.6(3) . . ?
O9 Ag1 S6 84.92(19) . 2 ?
O9 Ag1 O11 100.8(4) . . ?
O9 Ag1 S1B 153.6(3) . . ?
O11 Ag1 Ag2 75.5(2) . . ?
O11 Ag1 S1 125.9(3) . . ?
O11 Ag1 S6 84.7(2) . 2 ?
O11 Ag1 S1B 99.4(3) . . ?
S1B Ag1 Ag2 90.28(10) . . ?
S1B Ag1 S6 113.88(10) . 2 ?
S2 Ag2 Ag1 75.12(5) . . ?
S2 Ag2 S3 85.80(7) . . ?
S3 Ag2 Ag1 159.63(6) . . ?
O10 Ag2 Ag1 82.69(18) . . ?
O10 Ag2 S2 87.4(3) . . ?
O10 Ag2 S3 103.8(2) . . ?
O12 Ag2 Ag1 86.7(3) . . ?
O12 Ag2 S2 151.0(3) . . ?
O12 Ag2 S3 107.7(3) . . ?
O12 Ag2 O10 112.9(4) . . ?
S3 Ag3 Ag4 158.67(6) 2_645 . ?
S4 Ag3 Ag4 87.88(9) . . ?
S4 Ag3 S3 109.01(10) . 2_645 ?
O13 Ag3 Ag4 85.9(2) . . ?
O13 Ag3 S3 91.4(2) . 2_645 ?
O13 Ag3 S4 133.1(4) . . ?
O13 Ag3 O15 105.0(4) . . ?
O13 Ag3 S4B 113.4(4) . . ?
O15 Ag3 Ag4 75.25(17) . . ?
O15 Ag3 S3 85.10(17) . 2_645 ?
O15 Ag3 S4 118.0(3) . . ?
O15 Ag3 S4B 140.1(3) . . ?
S4B Ag3 Ag4 96.60(10) . . ?
S4B Ag3 S3 103.86(11) . 2_645 ?
S5 Ag4 Ag3 87.24(9) . . ?
S6 Ag4 Ag3 166.73(5) . . ?
S6 Ag4 S5 80.81(10) . . ?
O14 Ag4 Ag3 73.0(2) . . ?
O14 Ag4 S5 110.3(4) . . ?
O14 Ag4 S6 105.7(3) . . ?
O14 Ag4 S5B 83.7(4) . . ?
O16 Ag4 Ag3 84.96(18) . . ?
O16 Ag4 S5 141.2(3) . . ?
O16 Ag4 S6 107.99(18) . . ?
O16 Ag4 O14 103.5(5) . . ?
O16 Ag4 S5B 161.6(3) . . ?
S5B Ag4 Ag3 81.02(9) . . ?
S5B Ag4 S6 85.71(9) . . ?
S5 Ag5 C23 126.92(19) . . ?
O17 Ag5 S5 141.0(13) . . ?
O17 Ag5 C23 90.2(13) . . ?
O17 Ag5 C24 114.5(13) . . ?
C24 Ag5 S5 104.4(2) . . ?
C24 Ag5 C23 31.4(2) . . ?
C34 S1 Ag1 103.5(4) . . ?
C35 S1 Ag1 121.5(6) . . ?
C35 S1 C34 119.5(7) . . ?
C36 S2 Ag2 110.8(3) . . ?
C36 S2 C37 100.3(4) . . ?
C37 S2 Ag2 97.5(3) . . ?
Ag2 S3 Ag3 129.34(8) . 2_655 ?
C38 S3 Ag2 99.3(3) . . ?
C38 S3 Ag3 106.7(3) . 2_655 ?
C39 S3 Ag2 111.3(3) . . ?
C39 S3 Ag3 103.3(3) . 2_655 ?
C39 S3 C38 104.5(4) . . ?
C42 S4 Ag3 104.1(3) . . ?
C42 S4 C43 101.5(7) . . ?
C43 S4 Ag3 98.5(7) . . ?
Ag5 S5 Ag4 133.4(2) . . ?
C44 S5 Ag4 99.7(6) . . ?
C44 S5 Ag5 104.5(5) . . ?
C44 S5 C45 98.2(7) . . ?
C45 S5 Ag4 89.3(4) . . ?
C45 S5 Ag5 125.0(5) . . ?
Ag4 S6 Ag1 128.76(8) . 2_545 ?
C46 S6 Ag1 105.5(3) . 2_545 ?
C46 S6 Ag4 100.0(3) . . ?
C46 S6 C47 103.2(4) . . ?
C47 S6 Ag1 106.4(2) . 2_545 ?
C47 S6 Ag4 110.0(3) . . ?
C4 O1 C33 117.2(8) . . ?
C6 O2 C29 116.4(9) . . ?
C11 O3 C40 119.7(6) . . ?
C13 O4 C30 116.8(7) . . ?
C18 O5 C41 118.7(6) . . ?
C20 O6 C31 116.4(7) . . ?
C25 O7 C48 120.6(6) . . ?
C27 O8 C32 117.4(5) . . ?
C69 O9 Ag1 129.7(7) . . ?
C69 O10 Ag2 116.9(7) . . ?
C71 O11 Ag1 126.4(9) . . ?
C71 O12 Ag2 118.8(8) . . ?
C73 O13 Ag3 119.1(9) . . ?
C73 O14 Ag4 129.6(10) . . ?
C75 O15 Ag3 128.3(7) . . ?
C75 O16 Ag4 118.7(7) . . ?
C77 O17 Ag5 106(3) . . ?
C2 C1 C28 122.0(8) . . ?
C6 C1 C2 117.8(7) . . ?
C6 C1 C28 120.1(8) . . ?
C1 C2 H2 118.1 . . ?
C1 C2 C3 123.9(8) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C7 123.8(8) . . ?
C4 C3 C2 116.1(8) . . ?
C4 C3 C7 119.9(7) . . ?
O1 C4 C3 115.2(9) . . ?
O1 C4 C5 123.5(9) . . ?
C5 C4 C3 121.3(7) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(9) . . ?
C6 C5 H5 120.2 . . ?
O2 C6 C5 121.5(8) . . ?
C1 C6 O2 117.3(7) . . ?
C1 C6 C5 121.2(9) . . ?
C3 C7 H7 106.5 . . ?
C3 C7 C8 114.0(6) . . ?
C3 C7 C49 113.4(7) . . ?
C8 C7 H7 106.5 . . ?
C8 C7 C49 109.5(8) . . ?
C49 C7 H7 106.5 . . ?
C9 C8 C7 122.5(7) . . ?
C13 C8 C7 120.9(7) . . ?
C13 C8 C9 116.5(7) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 C8 123.7(7) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C11 117.1(6) . . ?
C9 C10 C14 125.5(6) . . ?
C11 C10 C14 117.3(6) . . ?
O3 C11 C10 116.3(6) . . ?
O3 C11 C12 121.9(6) . . ?
C10 C11 C12 121.5(7) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118.0(7) . . ?
C13 C12 H12 121.0 . . ?
O4 C13 C8 115.5(7) . . ?
O4 C13 C12 121.5(7) . . ?
C8 C13 C12 123.0(7) . . ?
C10 C14 H14 107.0 . . ?
C10 C14 C54 110.9(6) . . ?
C15 C14 C10 115.1(6) . . ?
C15 C14 H14 107.0 . . ?
C15 C14 C54 109.5(6) . . ?
C54 C14 H14 107.0 . . ?
C16 C15 C14 122.5(7) . . ?
C16 C15 C20 116.8(7) . . ?
C20 C15 C14 120.2(6) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 C15 124.0(7) . . ?
C17 C16 H16 118.0 . . ?
C16 C17 C18 117.0(6) . . ?
C16 C17 C21 123.7(6) . . ?
C18 C17 C21 119.0(6) . . ?
O5 C18 C17 115.8(6) . . ?
O5 C18 C19 123.1(7) . . ?
C17 C18 C19 121.1(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(7) . . ?
C20 C19 H19 120.4 . . ?
O6 C20 C15 115.9(7) . . ?
C19 C20 O6 122.3(7) . . ?
C19 C20 C15 121.8(7) . . ?
C17 C21 H21 106.2 . . ?
C22 C21 C17 113.6(6) . . ?
C22 C21 H21 106.2 . . ?
C59 C21 C17 113.3(6) . . ?
C59 C21 H21 106.2 . . ?
C59 C21 C22 110.6(5) . . ?
C23 C22 C21 122.4(6) . . ?
C27 C22 C21 120.3(6) . . ?
C27 C22 C23 117.2(6) . . ?
Ag5 C23 H23 94.8 . . ?
C22 C23 Ag5 107.2(5) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 Ag5 68.0(4) . . ?
C24 C23 C22 123.4(6) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 Ag5 80.7(4) . . ?
C23 C24 C28 124.4(6) . . ?
C25 C24 Ag5 98.6(5) . . ?
C25 C24 C23 117.6(6) . . ?
C25 C24 C28 118.0(6) . . ?
C28 C24 Ag5 92.8(5) . . ?
O7 C25 C24 115.8(6) . . ?
O7 C25 C26 122.8(6) . . ?
C24 C25 C26 121.4(6) . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
O8 C27 C22 116.5(6) . . ?
O8 C27 C26 122.1(6) . . ?
C22 C27 C26 121.3(6) . . ?
C1 C28 C24 114.7(6) . . ?
C1 C28 H28 106.9 . . ?
C1 C28 C64 111.3(7) . . ?
C24 C28 H28 106.9 . . ?
C24 C28 C64 109.7(7) . . ?
C64 C28 H28 106.9 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 H33A 110.2 . . ?
O1 C33 H33B 110.2 . . ?
O1 C33 C34 107.6(10) . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
S1 C34 H34A 109.4 . . ?
S1 C34 H34B 109.4 . . ?
C33 C34 S1 111.3(8) . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 H34C 108.5 . . ?
C33 C34 H34D 108.5 . . ?
C33 C34 S1B 115.0(6) . . ?
H34A C34 H34B 108.0 . . ?
H34C C34 H34D 107.5 . . ?
S1B C34 H34C 108.5 . . ?
S1B C34 H34D 108.5 . . ?
S1 C35 H35A 105.3 . . ?
S1 C35 H35B 105.3 . . ?
H35A C35 H35B 106.0 . . ?
C36 C35 S1 128.0(11) . . ?
C36 C35 H35A 105.3 . . ?
C36 C35 H35B 105.3 . . ?
S2 C36 H36A 108.6 . . ?
S2 C36 H36B 108.6 . . ?
S2 C36 H36C 108.0 . . ?
S2 C36 H36D 108.0 . . ?
C35 C36 S2 114.5(8) . . ?
C35 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
H36C C36 H36D 107.2 . . ?
C35B C36 S2 117.3(9) . . ?
C35B C36 H36C 108.0 . . ?
C35B C36 H36D 108.0 . . ?
S2 C37 H37A 108.2 . . ?
S2 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 S2 116.2(6) . . ?
C38 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
S3 C38 H38A 109.3 . . ?
S3 C38 H38B 109.3 . . ?
C37 C38 S3 111.7(6) . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
S3 C39 H39A 108.8 . . ?
S3 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 S3 113.8(7) . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
O3 C40 C39 109.1(8) . . ?
O3 C40 H40A 109.9 . . ?
O3 C40 H40B 109.9 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O5 C41 H41A 110.7 . . ?
O5 C41 H41B 110.7 . . ?
O5 C41 C42 105.5(7) . . ?
H41A C41 H41B 108.8 . . ?
C42 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
S4 C42 H42A 108.6 . . ?
S4 C42 H42B 108.6 . . ?
C41 C42 S4 114.5(6) . . ?
C41 C42 H42C 109.6 . . ?
C41 C42 H42D 109.6 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
C41 C42 S4B 110.4(7) . . ?
H42C C42 H42D 108.1 . . ?
H42A C42 H42B 107.6 . . ?
S4B C42 H42C 109.6 . . ?
S4B C42 H42D 109.6 . . ?
S4 C43 H43A 109.1 . . ?
S4 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 S4 112.4(12) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
S5 C44 H44A 110.5 . . ?
S5 C44 H44B 110.5 . . ?
C43 C44 S5 106.4(12) . . ?
C43 C44 H44A 110.5 . . ?
C43 C44 H44B 110.5 . . ?
H44A C44 H44B 108.6 . . ?
S5 C45 H45A 111.5 . . ?
S5 C45 H45B 111.5 . . ?
H45C C45 H45D 106.3 . . ?
H45A C45 H45B 109.3 . . ?
C46 C45 S5 101.5(7) . . ?
C46 C45 H45C 106.0 . . ?
C46 C45 H45D 106.0 . . ?
C46 C45 H45A 111.5 . . ?
C46 C45 H45B 111.5 . . ?
C46 C45 S5B 125.2(7) . . ?
S5B C45 H45C 106.0 . . ?
S5B C45 H45D 106.0 . . ?
S6 C46 H46A 109.0 . . ?
S6 C46 H46B 109.0 . . ?
C45 C46 S6 112.8(8) . . ?
C45 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
S6 C47 H47A 109.2 . . ?
S6 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 S6 112.1(5) . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
O7 C48 C47 107.0(6) . . ?
O7 C48 H48A 110.3 . . ?
O7 C48 H48B 110.3 . . ?
C47 C48 H48A 110.3 . . ?
C47 C48 H48B 110.3 . . ?
H48A C48 H48B 108.6 . . ?
C7 C49 H49A 107.8 . . ?
C7 C49 H49B 107.8 . . ?
C7 C49 H49C 109.0 . . ?
C7 C49 H49D 109.0 . . ?
C7 C49 C50B 112.8(18) . . ?
H49A C49 H49B 107.1 . . ?
H49C C49 H49D 107.8 . . ?
C50 C49 C7 118.1(11) . . ?
C50 C49 H49A 107.8 . . ?
C50 C49 H49B 107.8 . . ?
C50B C49 H49C 109.0 . . ?
C50B C49 H49D 109.0 . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
C49 C50 C51 109.9(19) . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
C50 C51 H51A 110.1 . . ?
C50 C51 H51B 110.1 . . ?
C50 C51 C52 108(2) . . ?
H51A C51 H51B 108.4 . . ?
C52 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 C51 110(2) . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C14 C54 H54A 108.6 . . ?
C14 C54 H54B 108.6 . . ?
H54A C54 H54B 107.6 . . ?
C55 C54 C14 114.6(8) . . ?
C55 C54 H54A 108.6 . . ?
C55 C54 H54B 108.6 . . ?
C54 C55 H55A 108.7 . . ?
C54 C55 H55B 108.7 . . ?
C54 C55 C56 114.2(7) . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
C55 C56 H56A 108.2 . . ?
C55 C56 H56B 108.2 . . ?
H56A C56 H56B 107.3 . . ?
C57 C56 C55 116.4(9) . . ?
C57 C56 H56A 108.2 . . ?
C57 C56 H56B 108.2 . . ?
C56 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C56 C57 C58 112.4(10) . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C21 C59 H59A 108.9 . . ?
C21 C59 H59B 108.9 . . ?
C21 C59 C60 113.4(6) . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C59 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 C59 114.3(9) . . ?
C61 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
C60 C61 H61C 109.3 . . ?
C60 C61 H61D 109.3 . . ?
C60 C61 H61A 111.3 . . ?
C60 C61 H61B 111.3 . . ?
C60 C61 C62 102.2(15) . . ?
C60 C61 C62B 111.6(18) . . ?
H61C C61 H61D 108.0 . . ?
H61A C61 H61B 109.2 . . ?
C62 C61 H61A 111.3 . . ?
C62 C61 H61B 111.3 . . ?
C62B C61 H61C 109.3 . . ?
C62B C61 H61D 109.3 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 C61 111(2) . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C28 C64 H64A 109.4 . . ?
C28 C64 H64B 109.4 . . ?
C28 C64 C65 111.1(9) . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 H64A 109.4 . . ?
C65 C64 H64B 109.4 . . ?
C64 C65 H65A 108.1 . . ?
C64 C65 H65B 108.1 . . ?
C64 C65 C66 116.6(10) . . ?
H65A C65 H65B 107.3 . . ?
C66 C65 H65A 108.1 . . ?
C66 C65 H65B 108.1 . . ?
C65 C66 H66A 106.6 . . ?
C65 C66 H66B 106.6 . . ?
H66A C66 H66B 106.5 . . ?
C67 C66 C65 123.0(15) . . ?
C67 C66 H66A 106.6 . . ?
C67 C66 H66B 106.6 . . ?
C66 C67 H67A 107.2 . . ?
C66 C67 H67B 107.2 . . ?
C66 C67 C68 120.4(17) . . ?
H67A C67 H67B 106.8 . . ?
C68 C67 H67A 107.2 . . ?
C68 C67 H67B 107.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O9 C69 C70 113.5(9) . . ?
O10 C69 O9 130.3(11) . . ?
O10 C69 C70 116.2(9) . . ?
F1 C70 C69 112.2(12) . . ?
F2 C70 F1 107.9(14) . . ?
F2 C70 C69 113.8(10) . . ?
F3 C70 F1 106.8(13) . . ?
F3 C70 F2 104.3(12) . . ?
F3 C70 C69 111.2(14) . . ?
O11 C71 O12 132.0(12) . . ?
O11 C71 C72 112.0(13) . . ?
O12 C71 C72 116.0(13) . . ?
F4 C72 F6 102.6(15) . . ?
F4 C72 C71 109.8(14) . . ?
F5 C72 F4 101.2(17) . . ?
F5 C72 F6 109(2) . . ?
F5 C72 C71 114.0(15) . . ?
F6 C72 C71 118.5(14) . . ?
O13 C73 C74 114.0(12) . . ?
O14 C73 O13 130.3(14) . . ?
O14 C73 C74 115.6(11) . . ?
F7 C74 C73 109.9(14) . . ?
F8 C74 F7 108.1(16) . . ?
F8 C74 F9 108.2(14) . . ?
F8 C74 C73 117.0(15) . . ?
F9 C74 F7 104.3(18) . . ?
F9 C74 C73 108.7(17) . . ?
F7B C74 C73 109.1(17) . . ?
F8B C74 C73 109.4(16) . . ?
F8B C74 F7B 107.8(14) . . ?
F9B C74 C73 120.1(18) . . ?
F9B C74 F7B 115.3(19) . . ?
F9B C74 F8B 93(3) . . ?
O15 C75 O16 130.4(10) . . ?
O15 C75 C76 114.4(9) . . ?
O16 C75 C76 115.2(9) . . ?
F10 C76 F11 107.7(12) . . ?
F10 C76 F12 113.1(12) . . ?
F10 C76 C75 114.2(9) . . ?
F11 C76 F12 97.0(10) . . ?
F11 C76 C75 113.2(11) . . ?
F12 C76 C75 110.5(10) . . ?
O17 C77 O18 127(4) . . ?
O17 C77 C78 110(2) . . ?
O18 C77 C78 109(3) . . ?
F13 C78 F14 107.0(17) . . ?
F13 C78 C77 112(2) . . ?
F14 C78 C77 103(2) . . ?
F15 C78 F13 113.5(18) . . ?
F15 C78 F14 110.3(17) . . ?
F15 C78 C77 110(2) . . ?
C34 S1B Ag1 101.3(3) . . ?
C35B S1B Ag1 117.4(7) . . ?
C35B S1B C34 129.6(9) . . ?
C42 S4B Ag3 98.0(4) . . ?
C43B S4B Ag3 101.4(7) . . ?
C43B S4B C42 106.2(7) . . ?
C45 S5B Ag4 101.5(4) . . ?
C45 S5B C44B 93.2(7) . . ?
C44B S5B Ag4 108.0(6) . . ?
C36 C35B S1B 136.8(14) . . ?
C36 C35B H35C 102.9 . . ?
C36 C35B H35D 102.9 . . ?
S1B C35B H35C 102.9 . . ?
S1B C35B H35D 102.9 . . ?
H35C C35B H35D 105.1 . . ?
S4B C43B H43C 109.6 . . ?
S4B C43B H43D 109.6 . . ?
H43C C43B H43D 108.1 . . ?
C44B C43B S4B 110.3(13) . . ?
C44B C43B H43C 109.6 . . ?
C44B C43B H43D 109.6 . . ?
S5B C44B H44C 109.6 . . ?
S5B C44B H44D 109.6 . . ?
C43B C44B S5B 110.2(11) . . ?
C43B C44B H44C 109.6 . . ?
C43B C44B H44D 109.6 . . ?
H44C C44B H44D 108.1 . . ?
C49 C50B H50C 108.6 . . ?
C49 C50B H50D 108.6 . . ?
H50C C50B H50D 107.6 . . ?
C51B C50B C49 115(2) . . ?
C51B C50B H50C 108.6 . . ?
C51B C50B H50D 108.6 . . ?
C50B C51B H51C 106.6 . . ?
C50B C51B H51D 106.6 . . ?
C50B C51B C52B 123(4) . . ?
H51C C51B H51D 106.6 . . ?
C52B C51B H51C 106.6 . . ?
C52B C51B H51D 106.6 . . ?
C51B C52B H52C 104.6 . . ?
C51B C52B H52D 104.6 . . ?
C51B C52B C53B 131(5) . . ?
H52C C52B H52D 105.7 . . ?
C53B C52B H52C 104.6 . . ?
C53B C52B H52D 104.6 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C61 C62B H62C 109.8 . . ?
C61 C62B H62D 109.8 . . ?
H62C C62B H62D 108.3 . . ?
C63B C62B C61 109(2) . . ?
C63B C62B H62C 109.8 . . ?
C63B C62B H62D 109.8 . . ?
C62B C63B H63D 109.5 . . ?
C62B C63B H63E 109.5 . . ?
C62B C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
O100 C101 H10F 110.6 . . ?
O100 C101 H10G 110.6 . . ?
O100 C101 C102 106(3) . . ?
H10F C101 H10G 108.7 . . ?
C102 C101 H10F 110.6 . . ?
C102 C101 H10G 110.6 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
C101 C102 H10J 109.5 . . ?
H10H C102 H10I 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
C104 O103 H13 109.5 . . ?
O103 C104 H10A 110.2 . . ?
O103 C104 H10B 110.2 . . ?
O103 C104 C105 108(3) . . ?
H10A C104 H10B 108.5 . . ?
C105 C104 H10A 110.2 . . ?
C105 C104 H10B 110.2 . . ?
C104 C105 H10C 109.5 . . ?
C104 C105 H10D 109.5 . . ?
C104 C105 H10E 109.5 . . ?
H10C C105 H10D 109.5 . . ?
H10C C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C34 H34C O14 0.97 2.28 3.148(14) 147.8 2
C38 H38B O3 0.97 2.43 3.169(10) 132.3 .
C46 H46B O7 0.97 2.45 3.166(11) 130.5 .
C51 H51B O4 0.97 2.51 3.15(2) 122.6 .
C43B H43D O5 0.97 2.46 3.167(17) 129.7 .
O103 H13 F13 0.82 1.43 2.20(4) 153.8 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S1 C34 C33 -175.8(8) . . . . ?
Ag1 S1 C35 C36 -10(2) . . . . ?
Ag1 S6 C46 C45 -98.6(7) 2_545 . . . ?
Ag1 S6 C47 C48 164.2(5) 2_545 . . . ?
Ag1 O9 C69 O10 -19(2) . . . . ?
Ag1 O9 C69 C70 161.6(10) . . . . ?
Ag1 O11 C71 O12 4(3) . . . . ?
Ag1 O11 C71 C72 -177.8(10) . . . . ?
Ag1 S1B C35B C36 -19(3) . . . . ?
Ag2 S2 C36 C35 92.5(12) . . . . ?
Ag2 S2 C36 C35B 48.8(13) . . . . ?
Ag2 S2 C37 C38 48.7(7) . . . . ?
Ag2 S3 C38 C37 41.3(6) . . . . ?
Ag2 S3 C39 C40 26.4(8) . . . . ?
Ag2 O10 C69 O9 11(2) . . . . ?
Ag2 O10 C69 C70 -170.1(10) . . . . ?
Ag2 O12 C71 O11 4(3) . . . . ?
Ag2 O12 C71 C72 -174.5(10) . . . . ?
Ag3 S3 C38 C37 -94.8(6) 2_655 . . . ?
Ag3 S3 C39 C40 168.7(6) 2_655 . . . ?
Ag3 S4 C42 C41 170.8(7) . . . . ?
Ag3 S4 C43 C44 57.4(14) . . . . ?
Ag3 O13 C73 O14 6(3) . . . . ?
Ag3 O13 C73 C74 -175.8(11) . . . . ?
Ag3 O15 C75 O16 -5.5(19) . . . . ?
Ag3 O15 C75 C76 176.4(8) . . . . ?
Ag3 S4B C43B C44B -95.9(13) . . . . ?
Ag4 S5 C44 C43 -101.6(11) . . . . ?
Ag4 S6 C46 C45 36.5(7) . . . . ?
Ag4 S6 C47 C48 20.9(6) . . . . ?
Ag4 O14 C73 O13 9(4) . . . . ?
Ag4 O14 C73 C74 -169.6(13) . . . . ?
Ag4 O16 C75 O15 17.0(18) . . . . ?
Ag4 O16 C75 C76 -164.8(8) . . . . ?
Ag4 S5B C44B C43B 47.4(15) . . . . ?
Ag5 S5 C44 C43 38.1(13) . . . . ?
Ag5 O17 C77 O18 30(5) . . . . ?
Ag5 O17 C77 C78 165.7(18) . . . . ?
Ag5 C23 C24 C25 94.9(7) . . . . ?
Ag5 C23 C24 C28 -87.0(7) . . . . ?
Ag5 C24 C25 O7 -90.6(6) . . . . ?
Ag5 C24 C25 C26 87.9(7) . . . . ?
Ag5 C24 C28 C1 -60.9(8) . . . . ?
Ag5 C24 C28 C64 173.0(6) . . . . ?
S1 C35 C36 S2 -26(2) . . . . ?
S2 C36 C35B S1B 21(3) . . . . ?
S2 C37 C38 S3 -66.5(8) . . . . ?
S3 C39 C40 O3 71.5(9) . . . . ?
S4 C43 C44 S5 45.8(16) . . . . ?
S5 C45 C46 S6 -79.4(8) . . . . ?
S6 C47 C48 O7 72.3(7) . . . . ?
O1 C4 C5 C6 176.9(7) . . . . ?
O1 C33 C34 S1 91.6(10) . . . . ?
O1 C33 C34 S1B 49.5(12) . . . . ?
O3 C11 C12 C13 174.2(8) . . . . ?
O5 C18 C19 C20 179.4(7) . . . . ?
O5 C41 C42 S4 54.9(10) . . . . ?
O5 C41 C42 S4B 88.0(9) . . . . ?
O7 C25 C26 C27 174.3(7) . . . . ?
O9 C69 C70 F1 -100.0(14) . . . . ?
O9 C69 C70 F2 23(2) . . . . ?
O9 C69 C70 F3 140.4(13) . . . . ?
O10 C69 C70 F1 80.6(17) . . . . ?
O10 C69 C70 F2 -156.4(14) . . . . ?
O10 C69 C70 F3 -38.9(19) . . . . ?
O11 C71 C72 F4 -61(2) . . . . ?
O11 C71 C72 F5 -174(2) . . . . ?
O11 C71 C72 F6 56(2) . . . . ?
O12 C71 C72 F4 117.6(17) . . . . ?
O12 C71 C72 F5 5(3) . . . . ?
O12 C71 C72 F6 -125(2) . . . . ?
O13 C73 C74 F7 33(2) . . . . ?
O13 C73 C74 F8 157(2) . . . . ?
O13 C73 C74 F9 -81(2) . . . . ?
O13 C73 C74 F7B 103(2) . . . . ?
O13 C73 C74 F8B -139(2) . . . . ?
O13 C73 C74 F9B -33(3) . . . . ?
O14 C73 C74 F7 -148(2) . . . . ?
O14 C73 C74 F8 -25(3) . . . . ?
O14 C73 C74 F9 98(2) . . . . ?
O14 C73 C74 F7B -78(2) . . . . ?
O14 C73 C74 F8B 39(3) . . . . ?
O14 C73 C74 F9B 145(3) . . . . ?
O15 C75 C76 F10 -16.8(18) . . . . ?
O15 C75 C76 F11 -140.5(11) . . . . ?
O15 C75 C76 F12 111.9(12) . . . . ?
O16 C75 C76 F10 164.7(13) . . . . ?
O16 C75 C76 F11 41.1(15) . . . . ?
O16 C75 C76 F12 -66.5(15) . . . . ?
O17 C77 C78 F13 -131(3) . . . . ?
O17 C77 C78 F14 114(4) . . . . ?
O17 C77 C78 F15 -4(4) . . . . ?
O18 C77 C78 F13 13(4) . . . . ?
O18 C77 C78 F14 -102(3) . . . . ?
O18 C77 C78 F15 140(3) . . . . ?
C1 C2 C3 C4 -1.1(10) . . . . ?
C1 C2 C3 C7 173.5(7) . . . . ?
C1 C28 C64 C65 64.4(11) . . . . ?
C2 C1 C6 O2 -179.8(7) . . . . ?
C2 C1 C6 C5 1.0(11) . . . . ?
C2 C1 C28 C24 -75.0(10) . . . . ?
C2 C1 C28 C64 50.4(10) . . . . ?
C2 C3 C4 O1 -176.1(6) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
C2 C3 C7 C8 113.6(8) . . . . ?
C2 C3 C7 C49 -12.6(10) . . . . ?
C3 C4 C5 C6 0.3(12) . . . . ?
C3 C7 C8 C9 -41.6(11) . . . . ?
C3 C7 C8 C13 139.3(8) . . . . ?
C3 C7 C49 C50 -176.2(11) . . . . ?
C3 C7 C49 C50B -69.5(17) . . . . ?
C4 O1 C33 C34 -176.0(7) . . . . ?
C4 C3 C7 C8 -72.0(9) . . . . ?
C4 C3 C7 C49 161.8(7) . . . . ?
C4 C5 C6 O2 179.6(7) . . . . ?
C4 C5 C6 C1 -1.3(12) . . . . ?
C6 C1 C2 C3 0.1(11) . . . . ?
C6 C1 C28 C24 108.9(9) . . . . ?
C6 C1 C28 C64 -125.7(9) . . . . ?
C7 C3 C4 O1 9.1(9) . . . . ?
C7 C3 C4 C5 -174.0(7) . . . . ?
C7 C8 C9 C10 -178.0(8) . . . . ?
C7 C8 C13 O4 -0.3(13) . . . . ?
C7 C8 C13 C12 -179.9(9) . . . . ?
C7 C49 C50 C51 78.4(16) . . . . ?
C7 C49 C50B C51B -67(4) . . . . ?
C8 C7 C49 C50 55.3(13) . . . . ?
C8 C7 C49 C50B 161.9(16) . . . . ?
C8 C9 C10 C11 -2.2(12) . . . . ?
C8 C9 C10 C14 179.0(7) . . . . ?
C9 C8 C13 O4 -179.5(8) . . . . ?
C9 C8 C13 C12 0.9(14) . . . . ?
C9 C10 C11 O3 -172.7(7) . . . . ?
C9 C10 C11 C12 1.3(12) . . . . ?
C9 C10 C14 C15 14.9(11) . . . . ?
C9 C10 C14 C54 -110.1(8) . . . . ?
C10 C11 C12 C13 0.5(13) . . . . ?
C10 C14 C15 C16 -69.6(9) . . . . ?
C10 C14 C15 C20 118.3(8) . . . . ?
C10 C14 C54 C55 -169.4(6) . . . . ?
C11 O3 C40 C39 -176.2(7) . . . . ?
C11 C10 C14 C15 -164.0(7) . . . . ?
C11 C10 C14 C54 71.0(8) . . . . ?
C11 C12 C13 O4 178.7(8) . . . . ?
C11 C12 C13 C8 -1.7(14) . . . . ?
C13 C8 C9 C10 1.1(12) . . . . ?
C14 C10 C11 O3 6.3(10) . . . . ?
C14 C10 C11 C12 -179.7(7) . . . . ?
C14 C15 C16 C17 -172.0(6) . . . . ?
C14 C15 C20 O6 -6.3(11) . . . . ?
C14 C15 C20 C19 173.5(7) . . . . ?
C14 C54 C55 C56 59.5(11) . . . . ?
C15 C14 C54 C55 62.5(8) . . . . ?
C15 C16 C17 C18 -1.4(10) . . . . ?
C15 C16 C17 C21 172.3(6) . . . . ?
C16 C15 C20 O6 -178.8(7) . . . . ?
C16 C15 C20 C19 1.0(11) . . . . ?
C16 C17 C18 O5 -178.2(6) . . . . ?
C16 C17 C18 C19 1.2(10) . . . . ?
C16 C17 C21 C22 110.9(7) . . . . ?
C16 C17 C21 C59 -16.5(9) . . . . ?
C17 C18 C19 C20 0.1(11) . . . . ?
C17 C21 C22 C23 -45.0(9) . . . . ?
C17 C21 C22 C27 138.0(7) . . . . ?
C17 C21 C59 C60 -67.3(8) . . . . ?
C18 O5 C41 C42 -175.7(7) . . . . ?
C18 C17 C21 C22 -75.5(8) . . . . ?
C18 C17 C21 C59 157.1(6) . . . . ?
C18 C19 C20 O6 178.6(7) . . . . ?
C18 C19 C20 C15 -1.2(12) . . . . ?
C20 C15 C16 C17 0.3(11) . . . . ?
C21 C17 C18 O5 7.8(9) . . . . ?
C21 C17 C18 C19 -172.8(6) . . . . ?
C21 C22 C23 Ag5 108.1(6) . . . . ?
C21 C22 C23 C24 -177.3(7) . . . . ?
C21 C22 C27 O8 -1.8(10) . . . . ?
C21 C22 C27 C26 177.3(7) . . . . ?
C21 C59 C60 C61 173.7(9) . . . . ?
C22 C21 C59 C60 163.8(6) . . . . ?
C22 C23 C24 Ag5 -96.6(7) . . . . ?
C22 C23 C24 C25 -1.7(11) . . . . ?
C22 C23 C24 C28 176.4(7) . . . . ?
C23 C22 C27 O8 -178.9(6) . . . . ?
C23 C22 C27 C26 0.3(10) . . . . ?
C23 C24 C25 O7 -174.6(7) . . . . ?
C23 C24 C25 C26 3.9(11) . . . . ?
C23 C24 C28 C1 19.7(12) . . . . ?
C23 C24 C28 C64 -106.4(9) . . . . ?
C24 C25 C26 C27 -4.1(11) . . . . ?
C24 C28 C64 C65 -167.5(8) . . . . ?
C25 O7 C48 C47 -169.3(7) . . . . ?
C25 C24 C28 C1 -162.2(8) . . . . ?
C25 C24 C28 C64 71.7(10) . . . . ?
C25 C26 C27 O8 -179.0(7) . . . . ?
C25 C26 C27 C22 1.9(11) . . . . ?
C27 C22 C23 Ag5 -74.9(7) . . . . ?
C27 C22 C23 C24 -0.3(11) . . . . ?
C28 C1 C2 C3 -176.1(6) . . . . ?
C28 C1 C6 O2 -3.5(11) . . . . ?
C28 C1 C6 C5 177.3(7) . . . . ?
C28 C24 C25 O7 7.2(10) . . . . ?
C28 C24 C25 C26 -174.3(7) . . . . ?
C28 C64 C65 C66 57.4(13) . . . . ?
C29 O2 C6 C1 155.1(10) . . . . ?
C29 O2 C6 C5 -25.8(13) . . . . ?
C30 O4 C13 C8 -174.0(10) . . . . ?
C30 O4 C13 C12 5.6(15) . . . . ?
C31 O6 C20 C15 162.4(10) . . . . ?
C31 O6 C20 C19 -17.4(14) . . . . ?
C32 O8 C27 C22 -166.4(7) . . . . ?
C32 O8 C27 C26 14.4(10) . . . . ?
C33 O1 C4 C3 -175.3(7) . . . . ?
C33 O1 C4 C5 7.9(11) . . . . ?
C33 C34 S1B Ag1 162.0(9) . . . . ?
C33 C34 S1B C35B 21.3(15) . . . . ?
C34 S1 C35 C36 -141.6(17) . . . . ?
C34 S1B C35B C36 117(2) . . . . ?
C35 S1 C34 C33 -36.8(13) . . . . ?
C36 S2 C37 C38 -64.2(8) . . . . ?
C37 S2 C36 C35 -165.4(12) . . . . ?
C37 S2 C36 C35B 150.9(13) . . . . ?
C38 S3 C39 C40 -79.8(8) . . . . ?
C39 S3 C38 C37 156.3(6) . . . . ?
C40 O3 C11 C10 -163.7(7) . . . . ?
C40 O3 C11 C12 22.3(11) . . . . ?
C41 O5 C18 C17 -171.1(7) . . . . ?
C41 O5 C18 C19 9.5(11) . . . . ?
C41 C42 S4B Ag3 -172.5(6) . . . . ?
C41 C42 S4B C43B -68.2(10) . . . . ?
C42 S4 C43 C44 163.8(13) . . . . ?
C42 S4B C43B C44B 162.2(12) . . . . ?
C43 S4 C42 C41 68.9(11) . . . . ?
C45 S5 C44 C43 167.6(12) . . . . ?
C45 S5B C44B C43B 150.6(14) . . . . ?
C46 S6 C47 C48 -85.0(6) . . . . ?
C46 C45 S5B Ag4 26.5(12) . . . . ?
C46 C45 S5B C44B -82.5(13) . . . . ?
C47 S6 C46 C45 150.0(7) . . . . ?
C48 O7 C25 C24 -160.0(7) . . . . ?
C48 O7 C25 C26 21.5(11) . . . . ?
C49 C7 C8 C9 86.6(10) . . . . ?
C49 C7 C8 C13 -92.5(10) . . . . ?
C49 C50 C51 C52 -177.1(16) . . . . ?
C49 C50B C51B C52B -56(5) . . . . ?
C50 C51 C52 C53 177(2) . . . . ?
C54 C14 C15 C16 56.1(9) . . . . ?
C54 C14 C15 C20 -116.0(8) . . . . ?
C54 C55 C56 C57 -179.0(13) . . . . ?
C55 C56 C57 C58 174.2(14) . . . . ?
C59 C21 C22 C23 83.7(8) . . . . ?
C59 C21 C22 C27 -93.2(8) . . . . ?
C59 C60 C61 C62 -162.0(14) . . . . ?
C59 C60 C61 C62B 164.1(14) . . . . ?
C60 C61 C62 C63 -77(2) . . . . ?
C60 C61 C62B C63B 79(3) . . . . ?
C64 C65 C66 C67 175.5(14) . . . . ?
C65 C66 C67 C68 170.6(18) . . . . ?
S4B C43B C44B S5B 58.5(17) . . . . ?
S5B C45 C46 S6 -47.1(13) . . . . ?
C50B C51B C52B C53B -164(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, ethanol'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-A
_database_code_depnum_ccdc_archive 'CCDC 1449686'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014/6
_chemical_name_common            
;
n-Ag5[C-pentyl tetramethoxy resorcinarene bis-thiacrown]2[trifluoroacetate]5 ethanol solvate hydrate
;
_chemical_name_systematic        
'n-Ag5[C-pentyl tetramethoxy resorcinarene bis-thiacrown]2[trifluoroacetate]5 ethanol solvate hydrate'
_chemical_formula_moiety         'C142 H192 Ag5 F15 O26 S8, 5.5(C2 H6 O), O'
_chemical_formula_sum            'C153 H227 Ag5 F15 O32.50 S8'
_chemical_formula_weight         3667.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.7963(6)
_cell_length_b                   20.7997(6)
_cell_length_c                   24.3087(5)
_cell_angle_alpha                92.255(2)
_cell_angle_beta                 98.785(2)
_cell_angle_gamma                106.258(3)
_cell_volume                     8504.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17752
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.0270
_cell_measurement_theta_min      3.8940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3806
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52066
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.578
_diffrn_reflns_theta_min         3.304
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00  -14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  -57.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -70.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   57.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -93.00   -2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513  125.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00   91.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00   91.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000  120.0000 61

#__ type_ start__ end____ width___ exp.time_
  6 omega   24.00  101.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   91.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega   78.00  177.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601   30.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  9 omega   52.00  122.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601 -125.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
 10 omega   32.00   91.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00   88.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -30.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   44.00  108.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -94.0000    0.0000 64

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00  134.00   1.0000   47.0000
omega____ theta____ kappa____ phi______ frames
    -      106.6601  -77.0000   60.0000 98
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0759951000
_diffrn_orient_matrix_UB_12      0.0187526000
_diffrn_orient_matrix_UB_13      0.0071545000
_diffrn_orient_matrix_UB_21      -0.0452209000
_diffrn_orient_matrix_UB_22      -0.0750541000
_diffrn_orient_matrix_UB_23      -0.0009392000
_diffrn_orient_matrix_UB_31      0.0235565000
_diffrn_orient_matrix_UB_32      0.0035453000
_diffrn_orient_matrix_UB_33      0.0639631000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20529
_reflns_number_total             32678
_reflns_odcompleteness_completeness 98.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.390
_refine_diff_density_min         -2.023
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.00028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1997
_refine_ls_number_reflns         32678
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0739
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1327P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2279
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Shared sites
{C61, C61B}
3. Restrained distances
 F11-C74
 1.39 with sigma of 0.02
 C52A-C53A = C54A-C53A = C54A-C55A = C56A-C55A
 1.54 with sigma of 0.02
 O109-C110
 1.43 with sigma of 0.02
 C111-C110
 1.54 with sigma of 0.02
 C113-C114
 1.54 with sigma of 0.02
 C113-O112
 1.43 with sigma of 0.02
 C104-C105
 1.54 with sigma of 0.02
 O103-C104
 1.43 with sigma of 0.02
 C101-O100
 1.43 with sigma of 0.02
 C101-C102
 1.54 with sigma of 0.02
 C116-O117
 1.43 with sigma of 0.02
 C115-C116
 1.54 with sigma of 0.02
 C55B-C54A = C56A-C55B
 1.54 with sigma of 0.02
 C66A-C65A = C65A-C64A
 1.54 with sigma of 0.02
 C66B-C65A
 1.54 with sigma of 0.02
 F10-C74 = F12-C74
 1.39 with sigma of 0.02
 O106-C107
 1.43 with sigma of 0.02
 C108-C107
 1.54 with sigma of 0.02
 O109-C111
 2.42 with sigma of 0.02
 O103-C105
 2.42 with sigma of 0.02
 O100-C102
 2.42 with sigma of 0.02
 O106-C108
 2.42 with sigma of 0.02
 O112-C114
 2.42 with sigma of 0.02
 C115-O117
 2.42 with sigma of 0.02
 C59B-C60B
 1.54 with sigma of 0.02
 C58-C59B
 1.54 with sigma of 0.02
 C58-C59 = C60-C59 = C58-C57
 1.54 with sigma of 0.02
 C61-C60B = C61-C60
 1.54 with sigma of 0.02
 C61B-C60B
 1.54 with sigma of 0.02
 O1-C33 \\sim O1-C33B
 with sigma of 0.02
 C33-C34 \\sim C33B-C34
 with sigma of 0.02
4. Rigid bond restraints
 C52A, C53A, C54A, C55A, C55B, C56A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66A, C66B, C65A, C64A, C63A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F12, F11, F10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C108, C107, O106
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O100, C101, C102
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C111, C110, O109
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O112, C113, C114
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C105, C104, O103
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C115, C116, O117
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59B, C59, C60B, C60, C61, C58, C61B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C52A \\sim C53A \\sim C54A \\sim C55A \\sim C55B \\sim C56A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C66A \\sim C66B \\sim C65A \\sim C64A \\sim C63A: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
F12 \\sim F11 \\sim F10: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C108 \\sim C107 \\sim O106: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O100 \\sim C101 \\sim C102: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C111 \\sim C110 \\sim O109: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O112 \\sim C113 \\sim C114: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C105 \\sim C104 \\sim O103: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O117 \\sim C116 \\sim C115: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C61 \\sim C60 \\sim C60B \\sim C59 \\sim C59B \\sim C58 \\sim C61B: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C114) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C102) \\sim Ueq, Uanis(C101) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O118) \\sim Ueq, Uanis(O119) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C33B) = Uanis(C33)
Uanis(C61) = Uanis(C61B)
Uanis(C66B) = Uanis(C66A)
6. Others
 Sof(H34C)=Sof(H34D)=Sof(C33B)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H34A)=Sof(H34B)=FVAR(1)
 Sof(H54E)=Sof(H54F)=Sof(H56G)=Sof(H56H)=Sof(H56I)=Sof(C55B)=Sof(H55E)=
 Sof(H55F)=1-FVAR(2)
 Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(H56D)=Sof(H56E)=
 Sof(H56F)=FVAR(2)
 Sof(H58C)=Sof(H58D)=Sof(H65E)=Sof(H65F)=Sof(C59B)=Sof(H59E)=Sof(H59F)=
 Sof(C60B)=Sof(H60E)=Sof(H60F)=Sof(C61B)=Sof(H61G)=Sof(H61H)=Sof(H61I)=
 Sof(C66B)=Sof(H66G)=Sof(H66H)=Sof(H66I)=1-FVAR(3)
 Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66D)=
 Sof(H66E)=Sof(H66F)=FVAR(3)
 Fixed Sof: O117(0.5) H117(0.5) C115(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
 C116(0.5) H11D(0.5) H11E(0.5) O118(0.5) O119(0.5)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14), C21(H21), C28(H28), C7A(H7A), C14A(H14A), C21A(H21A),
 C28A(H28A)
7.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C34(H34C,H34D), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
  C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,
 H50B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
 C57(H57A,H57B), C58(H58A,H58B), C58(H58C,H58D), C59(H59A,H59B), C60(H60A,H60B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C33A(H33C,
 H33D), C34A(H34E,H34F), C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D),
 C38A(H38C,H38D), C39A(H39C,H39D), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,
 H42D), C43A(H43C,H43D), C44A(H44C,H44D), C45A(H45C,H45D), C46A(H46C,H46D),
 C47A(H47C,H47D), C48A(H48C,H48D), C49A(H49C,H49D), C50A(H50C,H50D), C52A(H52C,
 H52D), C53A(H53C,H53D), C54A(H54C,H54D), C54A(H54E,H54F), C55A(H55C,H55D),
 C57A(H57C,H57D), C58A(H58E,H58F), C59A(H59C,H59D), C60A(H60C,H60D), C62A(H62C,
 H62D), C63A(H63C,H63D), C64A(H64C,H64D), C65A(H65C,H65D), C65A(H65E,H65F),
 C33B(H33E,H33F), C55B(H55E,H55F), C59B(H59E,H59F), C60B(H60E,H60F), C107(H10A,
 H10B), C116(H11D,H11E), C110(H11F,H11G), C113(H11K,H11L), C101(H10F,H10G),
 C104(H10K,H10L)
7.c Me refined with riding coordinates:
 C61(H61A,H61B,H61C), C56A(H56D,H56E,H56F), C56A(H56G,H56H,H56I), C61A(H61D,
 H61E,H61F), C66A(H66D,H66E,H66F), C61B(H61G,H61H,H61I), C66B(H66G,H66H,H66I),
 C108(H10C,H10D,H10E), C115(H11A,H11B,H11C), C105(H10M,H10N,H10O)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26),
 C2A(H2A), C5A(H5A), C9A(H9A), C12A(H12A), C16A(H16A), C19A(H19A), C23A(H23A),
 C26A(H26A)
7.e Tetrahedral OH refined with riding coordinates:
 O106(H106), O117(H117), O109(H109), O112(H112), O100(H100), O103(H103)
7.f Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C), C66(H66A,H66B,H66C),
 C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C32A(H32D,
 H32E,H32F), C51A(H51D,H51E,H51F), C111(H11H,H11I,H11J), C114(H11M,H11N,H11O),
 C102(H10H,H10I,H10J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.43242(3) 0.27912(3) 0.59150(2) 0.05297(16) Uani 1 1 d . . . . .
Ag2 Ag 0.51768(3) 0.38028(3) 0.78567(3) 0.05705(17) Uani 1 1 d . . . . .
Ag3 Ag 0.51828(3) 0.09655(3) 0.58819(2) 0.05023(15) Uani 1 1 d . . . . .
Ag4 Ag 0.35980(3) 0.08577(3) 0.65230(2) 0.04756(14) Uani 1 1 d . . . . .
Ag5 Ag 1.43978(3) 0.40465(3) 0.93277(2) 0.04782(14) Uani 1 1 d . . . . .
S1 S 0.32108(8) 0.18317(8) 0.61762(7) 0.0414(4) Uani 1 1 d . . . . .
S2 S 0.39988(9) 0.31559(9) 0.82484(8) 0.0508(4) Uani 1 1 d . . . . .
S3 S -0.33465(9) 0.14282(9) 0.57786(9) 0.0549(5) Uani 1 1 d . . . . .
S4 S -0.41245(8) -0.12024(8) 0.47928(7) 0.0446(4) Uani 1 1 d . . . . .
F1 F 0.2738(4) 0.3767(4) 0.4528(3) 0.112(2) Uani 1 1 d . . . . .
F2 F 0.3865(5) 0.4246(5) 0.4319(4) 0.142(3) Uani 1 1 d . . . . .
F3 F 0.3188(5) 0.3291(5) 0.3923(3) 0.126(3) Uani 1 1 d . . . . .
F4 F 0.3734(4) 0.4659(5) 0.6159(4) 0.131(3) Uani 1 1 d . . . . .
F5 F 0.4915(5) 0.5292(3) 0.6381(3) 0.107(2) Uani 1 1 d . . . . .
F6 F 0.4675(4) 0.4461(3) 0.5781(2) 0.0867(17) Uani 1 1 d . . . . .
F7 F 0.5554(4) 0.0944(3) 0.8174(2) 0.0847(16) Uani 1 1 d . . . . .
F8 F 0.5762(3) 0.2012(3) 0.8152(2) 0.0696(13) Uani 1 1 d . . . . .
F9 F 0.6531(3) 0.1536(3) 0.7815(2) 0.0788(16) Uani 1 1 d . . . . .
F10 F 0.4521(3) -0.1414(3) 0.6414(3) 0.0766(14) Uani 1 1 d D U . . .
F11 F 0.3328(4) -0.1450(3) 0.6482(4) 0.132(3) Uani 1 1 d D U . . .
F12 F 0.3673(4) -0.1541(3) 0.5702(3) 0.106(2) Uani 1 1 d D U . . .
F13 F 1.5666(3) 0.6339(2) 0.8576(2) 0.0664(12) Uani 1 1 d . . . . .
F14 F 1.6211(3) 0.6238(2) 0.9406(2) 0.0665(12) Uani 1 1 d . . . . .
F15 F 1.6706(3) 0.5989(3) 0.8711(2) 0.0725(14) Uani 1 1 d . . . . .
O1 O 0.1519(2) 0.0855(3) 0.6033(2) 0.0524(12) Uani 1 1 d . . . . .
O2 O -0.1322(3) 0.0103(3) 0.5399(2) 0.0505(12) Uani 1 1 d . . . . .
O3 O 0.2842(3) 0.1875(3) 0.8638(2) 0.0549(13) Uani 1 1 d . . . . .
O4 O 0.3018(2) 0.0157(2) 0.73018(19) 0.0435(10) Uani 1 1 d . . . . .
O5 O -0.1821(3) 0.1506(3) 0.7152(3) 0.0735(18) Uani 1 1 d . . . . .
O6 O 0.1045(3) 0.2464(2) 0.7406(3) 0.0583(14) Uani 1 1 d . . . . .
O7 O -0.3159(2) -0.1344(3) 0.5912(2) 0.0512(12) Uani 1 1 d . . . . .
O8 O -0.3386(3) -0.0031(3) 0.7539(3) 0.0639(16) Uani 1 1 d . . . . .
O9 O 0.3471(4) 0.3127(4) 0.5216(3) 0.0770(18) Uani 1 1 d . . . . .
O10 O 0.4484(4) 0.3312(3) 0.4754(3) 0.0794(19) Uani 1 1 d . . . . .
O11 O 0.4233(4) 0.3607(3) 0.6618(3) 0.0820(19) Uani 1 1 d . . . . .
O12 O 0.5100(4) 0.4479(3) 0.7149(3) 0.0742(17) Uani 1 1 d . . . . .
O13 O 0.5510(3) 0.1293(3) 0.6876(2) 0.0655(16) Uani 1 1 d . . . . .
O14 O 0.4527(3) 0.1302(3) 0.7340(2) 0.0663(16) Uani 1 1 d . . . . .
O15 O 0.4765(3) -0.0189(3) 0.6060(2) 0.0565(13) Uani 1 1 d . . . . .
O16 O 0.3571(3) -0.0200(3) 0.6253(2) 0.0584(14) Uani 1 1 d . . . . .
O17 O 1.4905(3) 0.5159(3) 0.9095(2) 0.0572(13) Uani 1 1 d . . . . .
O18 O 1.5669(3) 0.4792(3) 0.8588(2) 0.0636(15) Uani 1 1 d . . . . .
C1 C -0.0731(3) -0.0427(3) 0.6116(3) 0.0394(14) Uani 1 1 d . . . . .
C2 C -0.0038(3) -0.0455(3) 0.6462(3) 0.0373(13) Uani 1 1 d . . . . .
H2 H -0.0083 -0.0777 0.6720 0.045 Uiso 1 1 calc R . . . .
C3 C 0.0720(3) -0.0027(3) 0.6442(3) 0.0360(13) Uani 1 1 d . . . . .
C4 C 0.0772(3) 0.0460(3) 0.6067(3) 0.0375(13) Uani 1 1 d . . . . .
C5 C 0.0100(3) 0.0524(3) 0.5732(3) 0.0408(14) Uani 1 1 d . . . . .
H5 H 0.0144 0.0867 0.5494 0.049 Uiso 1 1 calc R . . . .
C6 C -0.0641(3) 0.0079(3) 0.5749(3) 0.0399(14) Uani 1 1 d . . . . .
C7 C 0.1462(3) -0.0109(3) 0.6803(3) 0.0388(14) Uani 1 1 d . . . . .
H7 H 0.1867 -0.0050 0.6563 0.047 Uiso 1 1 calc R . . . .
C8 C 0.1811(3) 0.0417(3) 0.7300(3) 0.0403(14) Uani 1 1 d . . . . .
C9 C 0.1382(4) 0.0791(3) 0.7536(3) 0.0419(15) Uani 1 1 d . . . . .
H9 H 0.0853 0.0724 0.7379 0.050 Uiso 1 1 calc R . . . .
C10 C 0.1715(3) 0.1265(3) 0.7999(3) 0.0432(15) Uani 1 1 d . . . . .
C11 C 0.2515(4) 0.1361(4) 0.8218(3) 0.0460(16) Uani 1 1 d . . . . .
C12 C 0.2951(4) 0.0983(4) 0.8016(3) 0.0451(16) Uani 1 1 d . . . . .
H12 H 0.3473 0.1035 0.8184 0.054 Uiso 1 1 calc R . . . .
C13 C 0.2593(4) 0.0516(3) 0.7553(3) 0.0422(15) Uani 1 1 d . . . . .
C14 C 0.1251(4) 0.1666(3) 0.8264(3) 0.0475(17) Uani 1 1 d . . . . .
H14 H 0.1557 0.2140 0.8277 0.057 Uiso 1 1 calc R . . . .
C15 C 0.0437(4) 0.1598(3) 0.7913(3) 0.0468(17) Uani 1 1 d . . . . .
C16 C -0.0250(4) 0.1118(4) 0.8004(4) 0.0534(19) Uani 1 1 d . . . . .
H16 H -0.0194 0.0818 0.8270 0.064 Uiso 1 1 calc R . . . .
C17 C -0.1005(4) 0.1059(4) 0.7725(4) 0.059(2) Uani 1 1 d . . . . .
C18 C -0.1063(4) 0.1515(4) 0.7354(4) 0.064(2) Uani 1 1 d . . . . .
C19 C -0.0398(4) 0.1977(4) 0.7220(4) 0.062(2) Uani 1 1 d . . . . .
H19 H -0.0458 0.2262 0.6942 0.075 Uiso 1 1 calc R . . . .
C20 C 0.0351(4) 0.2013(3) 0.7499(4) 0.053(2) Uani 1 1 d . . . . .
C21 C -0.1757(4) 0.0533(4) 0.7823(4) 0.072(3) Uani 1 1 d . . . . .
H21 H -0.2136 0.0780 0.7886 0.087 Uiso 1 1 calc R . . . .
C22 C -0.2139(4) 0.0054(4) 0.7289(4) 0.0536(19) Uani 1 1 d . . . . .
C23 C -0.1692(4) -0.0150(4) 0.6936(3) 0.0480(17) Uani 1 1 d . . . . .
H23 H -0.1143 0.0034 0.7008 0.058 Uiso 1 1 calc R . . . .
C24 C -0.2032(4) -0.0623(3) 0.6474(3) 0.0431(15) Uani 1 1 d . . . . .
C25 C -0.2854(4) -0.0878(3) 0.6365(3) 0.0451(15) Uani 1 1 d . . . . .
C26 C -0.3327(4) -0.0681(4) 0.6703(3) 0.0510(18) Uani 1 1 d . . . . .
H26 H -0.3878 -0.0848 0.6618 0.061 Uiso 1 1 calc R . . . .
C27 C -0.2966(4) -0.0230(4) 0.7172(3) 0.0528(18) Uani 1 1 d . . . . .
C28 C -0.1539(4) -0.0919(4) 0.6129(3) 0.0443(15) Uani 1 1 d . . . . .
H28 H -0.1828 -0.1014 0.5744 0.053 Uiso 1 1 calc R . . . .
C29 C -0.1239(4) 0.0578(4) 0.4984(3) 0.0483(16) Uani 1 1 d . . . . .
H29A H -0.1740 0.0504 0.4741 0.072 Uiso 1 1 calc GR . . . .
H29B H -0.0849 0.0520 0.4769 0.072 Uiso 1 1 calc GR . . . .
H29C H -0.1073 0.1026 0.5163 0.072 Uiso 1 1 calc GR . . . .
C30 C 0.3542(4) -0.0110(4) 0.7675(3) 0.0570(19) Uani 1 1 d . . . . .
H30A H 0.3740 -0.0408 0.7465 0.086 Uiso 1 1 calc GR . . . .
H30B H 0.3257 -0.0353 0.7943 0.086 Uiso 1 1 calc GR . . . .
H30C H 0.3979 0.0252 0.7866 0.086 Uiso 1 1 calc GR . . . .
C31 C 0.1025(5) 0.2799(4) 0.6901(4) 0.059(2) Uani 1 1 d . . . . .
H31A H 0.0854 0.2471 0.6584 0.089 Uiso 1 1 calc GR . . . .
H31B H 0.1547 0.3085 0.6885 0.089 Uiso 1 1 calc GR . . . .
H31C H 0.0662 0.3065 0.6896 0.089 Uiso 1 1 calc GR . . . .
C32 C -0.4229(4) -0.0337(5) 0.7448(4) 0.076(3) Uani 1 1 d . . . . .
H32A H -0.4465 -0.0206 0.7105 0.114 Uiso 1 1 calc GR . . . .
H32B H -0.4446 -0.0193 0.7752 0.114 Uiso 1 1 calc GR . . . .
H32C H -0.4339 -0.0817 0.7425 0.114 Uiso 1 1 calc GR . . . .
C33 C 0.1588(5) 0.1357(5) 0.5656(4) 0.044(2) Uani 0.765(13) 1 d . . P A 1
H33A H 0.1413 0.1721 0.5802 0.053 Uiso 0.765(13) 1 calc R . P A 1
H33B H 0.1246 0.1171 0.5302 0.053 Uiso 0.765(13) 1 calc R . P A 1
C34 C 0.2426(4) 0.1627(4) 0.5562(3) 0.0458(16) Uani 1 1 d . . . . .
H34A H 0.2464 0.2030 0.5368 0.055 Uiso 0.765(13) 1 calc R . P A 1
H34B H 0.2533 0.1299 0.5314 0.055 Uiso 0.765(13) 1 calc R . P A 1
H34C H 0.2171 0.1983 0.5537 0.055 Uiso 0.235(13) 1 calc R . P A 2
H34D H 0.2665 0.1613 0.5231 0.055 Uiso 0.235(13) 1 calc R . P A 2
C35 C 0.2799(4) 0.2220(4) 0.6696(3) 0.0467(17) Uani 1 1 d . . . . .
H35A H 0.2682 0.2621 0.6563 0.056 Uiso 1 1 calc R . . . .
H35B H 0.2311 0.1910 0.6767 0.056 Uiso 1 1 calc R . . . .
C36 C 0.3409(4) 0.2397(4) 0.7220(3) 0.0479(16) Uani 1 1 d . . . . .
H36A H 0.3923 0.2624 0.7126 0.058 Uiso 1 1 calc R . . . .
H36B H 0.3448 0.1988 0.7384 0.058 Uiso 1 1 calc R . . . .
C37 C 0.3207(4) 0.2847(4) 0.7643(3) 0.0489(17) Uani 1 1 d . . . . .
H37A H 0.2726 0.2599 0.7770 0.059 Uiso 1 1 calc R . . . .
H37B H 0.3101 0.3228 0.7462 0.059 Uiso 1 1 calc R . . . .
C38 C 0.4212(4) 0.2399(4) 0.8487(3) 0.0516(18) Uani 1 1 d . . . . .
H38A H 0.4170 0.2094 0.8165 0.062 Uiso 1 1 calc R . . . .
H38B H 0.4756 0.2517 0.8684 0.062 Uiso 1 1 calc R . . . .
C39 C 0.3666(4) 0.2043(4) 0.8867(3) 0.056(2) Uani 1 1 d . . . . .
H39A H 0.3797 0.1633 0.8959 0.068 Uiso 1 1 calc R . . . .
H39B H 0.3765 0.2326 0.9212 0.068 Uiso 1 1 calc R . . . .
C40 C -0.2017(5) 0.1646(5) 0.6603(4) 0.071(3) Uani 1 1 d . . . . .
H40A H -0.1721 0.1475 0.6359 0.085 Uiso 1 1 calc R . . . .
H40B H -0.1918 0.2126 0.6575 0.085 Uiso 1 1 calc R . . . .
C41 C -0.2906(4) 0.1278(4) 0.6461(4) 0.058(2) Uani 1 1 d . . . . .
H41A H -0.3175 0.1423 0.6739 0.069 Uiso 1 1 calc R . . . .
H41B H -0.2983 0.0799 0.6477 0.069 Uiso 1 1 calc R . . . .
C42 C -0.3090(4) 0.0802(4) 0.5360(4) 0.062(2) Uani 1 1 d . . . . .
H42A H -0.3035 0.0957 0.4993 0.074 Uiso 1 1 calc R . . . .
H42B H -0.2580 0.0760 0.5533 0.074 Uiso 1 1 calc R . . . .
C43 C -0.3690(4) 0.0125(3) 0.5293(3) 0.0490(18) Uani 1 1 d . . . . .
H43A H -0.4185 0.0150 0.5077 0.059 Uiso 1 1 calc R . . . .
H43B H -0.3792 -0.0013 0.5658 0.059 Uiso 1 1 calc R . . . .
C44 C -0.3393(3) -0.0395(3) 0.4998(3) 0.0431(15) Uani 1 1 d . . . . .
H44A H -0.2945 -0.0465 0.5244 0.052 Uiso 1 1 calc R . . . .
H44B H -0.3203 -0.0213 0.4667 0.052 Uiso 1 1 calc R . . . .
C45 C -0.4503(4) -0.1434(4) 0.5434(3) 0.0496(18) Uani 1 1 d . . . . .
H45A H -0.4551 -0.1038 0.5632 0.060 Uiso 1 1 calc R . . . .
H45B H -0.5029 -0.1752 0.5341 0.060 Uiso 1 1 calc R . . . .
C46 C -0.3971(4) -0.1742(4) 0.5809(3) 0.0511(17) Uani 1 1 d . . . . .
H46A H -0.4159 -0.1805 0.6162 0.061 Uiso 1 1 calc R . . . .
H46B H -0.4006 -0.2182 0.5639 0.061 Uiso 1 1 calc R . . . .
C47 C 0.1359(4) -0.0814(3) 0.7024(3) 0.0419(15) Uani 1 1 d . . . . .
H47A H 0.1802 -0.0788 0.7320 0.050 Uiso 1 1 calc R . . . .
H47B H 0.0877 -0.0937 0.7185 0.050 Uiso 1 1 calc R . . . .
C48 C 0.1316(4) -0.1365(4) 0.6579(3) 0.0518(18) Uani 1 1 d . . . . .
H48A H 0.0877 -0.1391 0.6280 0.062 Uiso 1 1 calc R . . . .
H48B H 0.1802 -0.1249 0.6422 0.062 Uiso 1 1 calc R . . . .
C49 C 0.1204(5) -0.2047(4) 0.6810(4) 0.063(2) Uani 1 1 d . . . . .
H49A H 0.1158 -0.2379 0.6506 0.076 Uiso 1 1 calc R . . . .
H49B H 0.0709 -0.2166 0.6954 0.076 Uiso 1 1 calc R . . . .
C50 C 0.1872(5) -0.2085(4) 0.7273(4) 0.065(2) Uani 1 1 d . . . . .
H50A H 0.2376 -0.1916 0.7145 0.078 Uiso 1 1 calc R . . . .
H50B H 0.1878 -0.1792 0.7596 0.078 Uiso 1 1 calc R . . . .
C51 C 0.1801(7) -0.2776(5) 0.7450(5) 0.091(3) Uani 1 1 d . . . . .
H51A H 0.1830 -0.3063 0.7140 0.136 Uiso 1 1 calc GR . . . .
H51B H 0.1302 -0.2950 0.7573 0.136 Uiso 1 1 calc GR . . . .
H51C H 0.2227 -0.2759 0.7750 0.136 Uiso 1 1 calc GR . . . .
C52 C 0.1184(4) 0.1516(4) 0.8873(3) 0.0518(18) Uani 1 1 d . . . . .
H52A H 0.0805 0.1078 0.8874 0.062 Uiso 1 1 calc R . . . .
H52B H 0.1696 0.1496 0.9065 0.062 Uiso 1 1 calc R . . . .
C53 C 0.0927(4) 0.2034(4) 0.9191(3) 0.058(2) Uani 1 1 d . . . . .
H53A H 0.1345 0.2456 0.9234 0.069 Uiso 1 1 calc R . . . .
H53B H 0.0460 0.2103 0.8967 0.069 Uiso 1 1 calc R . . . .
C54 C 0.0739(6) 0.1862(5) 0.9755(4) 0.078(3) Uani 1 1 d . . . . .
H54A H 0.1195 0.1766 0.9970 0.094 Uiso 1 1 calc R . . . .
H54B H 0.0299 0.1454 0.9709 0.094 Uiso 1 1 calc R . . . .
C55 C 0.0528(7) 0.2391(7) 1.0089(5) 0.093(4) Uani 1 1 d . . . . .
H55A H 0.0289 0.2189 1.0397 0.111 Uiso 1 1 calc R . . . .
H55B H 0.0133 0.2544 0.9853 0.111 Uiso 1 1 calc R . . . .
C56 C 0.1222(8) 0.2991(5) 1.0320(5) 0.097(4) Uani 1 1 d . . . . .
H56A H 0.1431 0.3222 1.0018 0.146 Uiso 1 1 calc GR . . . .
H56B H 0.1627 0.2844 1.0542 0.146 Uiso 1 1 calc GR . . . .
H56C H 0.1049 0.3290 1.0549 0.146 Uiso 1 1 calc GR . . . .
C57 C -0.1666(5) 0.0136(6) 0.8331(4) 0.089(4) Uani 1 1 d D . . . .
H57A H -0.1224 -0.0046 0.8316 0.107 Uiso 1 1 calc R . . . .
H57B H -0.2141 -0.0241 0.8302 0.107 Uiso 1 1 calc R . . . .
C58 C -0.1530(7) 0.0523(7) 0.8906(4) 0.122(5) Uani 1 1 d D U . . .
H58A H -0.1983 0.0685 0.8941 0.146 Uiso 0.67(3) 1 calc R . P B 1
H58B H -0.1063 0.0908 0.8943 0.146 Uiso 0.67(3) 1 calc R . P B 1
H58C H -0.2030 0.0594 0.8961 0.146 Uiso 0.33(3) 1 calc R . P B 2
H58D H -0.1160 0.0962 0.8894 0.146 Uiso 0.33(3) 1 calc R . P B 2
C59 C -0.141(2) 0.0057(11) 0.9376(9) 0.169(9) Uani 0.67(3) 1 d D U P B 1
H59A H -0.1830 -0.0369 0.9311 0.203 Uiso 0.67(3) 1 calc R . P B 1
H59B H -0.0902 -0.0028 0.9405 0.203 Uiso 0.67(3) 1 calc R . P B 1
C60 C -0.147(2) 0.0464(13) 0.9902(8) 0.179(11) Uani 0.67(3) 1 d D U P B 1
H60A H -0.0977 0.0822 1.0017 0.215 Uiso 0.67(3) 1 calc R . P B 1
H60B H -0.1898 0.0666 0.9822 0.215 Uiso 0.67(3) 1 calc R . P B 1
C61 C -0.1612(18) 0.0010(13) 1.0360(8) 0.269(13) Uani 0.67(3) 1 d D U P B 1
H61A H -0.1646 0.0264 1.0689 0.403 Uiso 0.67(3) 1 calc R . P B 1
H61B H -0.2102 -0.0340 1.0245 0.403 Uiso 0.67(3) 1 calc R . P B 1
H61C H -0.1183 -0.0185 1.0440 0.403 Uiso 0.67(3) 1 calc R . P B 1
C62 C -0.1506(4) -0.1589(3) 0.6345(3) 0.0435(15) Uani 1 1 d . . . . .
H62A H -0.1192 -0.1501 0.6718 0.052 Uiso 1 1 calc R . . . .
H62B H -0.2041 -0.1846 0.6379 0.052 Uiso 1 1 calc R . . . .
C63 C -0.1166(4) -0.2023(4) 0.5996(3) 0.0488(17) Uani 1 1 d . . . . .
H63A H -0.1517 -0.2167 0.5639 0.059 Uiso 1 1 calc R . . . .
H63B H -0.0655 -0.1755 0.5923 0.059 Uiso 1 1 calc R . . . .
C64 C -0.1062(4) -0.2633(4) 0.6275(3) 0.0539(18) Uani 1 1 d . . . . .
H64A H -0.1572 -0.2888 0.6358 0.065 Uiso 1 1 calc R . . . .
H64B H -0.0704 -0.2483 0.6628 0.065 Uiso 1 1 calc R . . . .
C65 C -0.0742(5) -0.3101(4) 0.5942(4) 0.067(2) Uani 1 1 d . . . . .
H65A H -0.1111 -0.3270 0.5596 0.080 Uiso 1 1 calc R . . . .
H65B H -0.0241 -0.2845 0.5846 0.080 Uiso 1 1 calc R . . . .
C66 C -0.0616(7) -0.3688(5) 0.6246(5) 0.082(3) Uani 1 1 d . . . . .
H66A H -0.0213 -0.3527 0.6571 0.123 Uiso 1 1 calc GR . . . .
H66B H -0.0451 -0.3978 0.6003 0.123 Uiso 1 1 calc GR . . . .
H66C H -0.1103 -0.3934 0.6357 0.123 Uiso 1 1 calc GR . . . .
C67 C 0.3833(6) 0.3331(4) 0.4847(4) 0.072(3) Uani 1 1 d . . . . .
C68 C 0.3386(5) 0.3665(6) 0.4412(5) 0.077(3) Uani 1 1 d . . . . .
C69 C 0.4620(5) 0.4208(5) 0.6727(4) 0.069(2) Uani 1 1 d . . . . .
C70 C 0.4483(6) 0.4676(6) 0.6263(5) 0.082(3) Uani 1 1 d . . . . .
C71 C 0.5220(4) 0.1341(4) 0.7289(3) 0.0460(16) Uani 1 1 d . . . . .
C72 C 0.5782(4) 0.1460(4) 0.7852(4) 0.057(2) Uani 1 1 d . . . . .
C73 C 0.4108(4) -0.0442(4) 0.6182(3) 0.0536(18) Uani 1 1 d . . . . .
C74 C 0.3906(4) -0.1198(4) 0.6231(4) 0.063(2) Uani 1 1 d D . . . .
C75 C 1.5476(4) 0.5222(4) 0.8849(3) 0.0455(15) Uani 1 1 d . . . . .
C76 C 1.6028(4) 0.5951(4) 0.8872(3) 0.0520(18) Uani 1 1 d . . . . .
S1A S 0.64833(10) 0.35291(9) 0.81279(8) 0.0482(4) Uani 1 1 d . . . . .
S2A S 0.56934(9) 0.28541(10) 0.58093(8) 0.0525(4) Uani 1 1 d . . . . .
S3A S 1.29421(9) 0.38735(9) 0.93648(8) 0.0460(4) Uani 1 1 d . . . . .
S4A S 1.45096(9) 0.64520(9) 1.03537(8) 0.0491(4) Uani 1 1 d . . . . .
O1A O 0.8299(3) 0.5148(2) 0.8656(2) 0.0469(11) Uani 1 1 d . . . . .
O2A O 1.0922(3) 0.5048(3) 0.9460(2) 0.0563(13) Uani 1 1 d . . . . .
O3A O 0.7162(3) 0.4217(2) 0.6323(2) 0.0483(11) Uani 1 1 d . . . . .
O4A O 0.7373(3) 0.6188(3) 0.7523(2) 0.0510(12) Uani 1 1 d . . . . .
O5A O 1.1640(3) 0.4084(2) 0.7949(2) 0.0479(12) Uani 1 1 d . . . . .
O6A O 0.8756(3) 0.3339(3) 0.7665(3) 0.0591(14) Uani 1 1 d . . . . .
O7A O 1.3286(3) 0.6588(3) 0.9282(2) 0.0515(12) Uani 1 1 d . . . . .
O8A O 1.3346(3) 0.5483(3) 0.7501(2) 0.0652(16) Uani 1 1 d . . . . .
C1A C 1.0747(4) 0.5939(4) 0.8936(3) 0.0464(16) Uani 1 1 d . . . . .
C2A C 1.0248(4) 0.6228(4) 0.8587(3) 0.0468(16) Uani 1 1 d . . . . .
H2A H 1.0480 0.6621 0.8430 0.056 Uiso 1 1 calc R . . . .
C3A C 0.9427(4) 0.5957(3) 0.8462(3) 0.0423(15) Uani 1 1 d . . . . .
C4A C 0.9110(4) 0.5381(3) 0.8722(3) 0.0433(15) Uani 1 1 d . . . . .
C5A C 0.9582(4) 0.5050(4) 0.9041(3) 0.0469(16) Uani 1 1 d . . . . .
H5A H 0.9353 0.4646 0.9182 0.056 Uiso 1 1 calc R . . . .
C6A C 1.0409(4) 0.5339(4) 0.9144(3) 0.0460(15) Uani 1 1 d . . . . .
C7A C 0.8868(4) 0.6231(3) 0.8070(3) 0.0420(15) Uani 1 1 d . . . . .
H7A H 0.8463 0.6294 0.8280 0.050 Uiso 1 1 calc R . . . .
C8A C 0.8435(4) 0.5716(3) 0.7579(3) 0.0437(15) Uani 1 1 d . . . . .
C9A C 0.8747(4) 0.5225(3) 0.7387(3) 0.0430(15) Uani 1 1 d . . . . .
H9A H 0.9253 0.5226 0.7555 0.052 Uiso 1 1 calc R . . . .
C10A C 0.8339(4) 0.4728(3) 0.6955(3) 0.0450(16) Uani 1 1 d . . . . .
C11A C 0.7580(4) 0.4738(3) 0.6715(3) 0.0437(15) Uani 1 1 d . . . . .
C12A C 0.7252(4) 0.5227(4) 0.6886(3) 0.0453(15) Uani 1 1 d . . . . .
H12A H 0.6750 0.5231 0.6712 0.054 Uiso 1 1 calc R . . . .
C13A C 0.7673(4) 0.5712(3) 0.7319(3) 0.0448(15) Uani 1 1 d . . . . .
C14A C 0.8670(4) 0.4166(4) 0.6776(3) 0.055(2) Uani 1 1 d . . . . .
H14A H 0.8280 0.3743 0.6823 0.066 Uiso 1 1 calc R . . . .
C15A C 0.9449(4) 0.4166(3) 0.7135(3) 0.0495(18) Uani 1 1 d . . . . .
C16A C 1.0174(4) 0.4599(3) 0.7037(3) 0.0488(17) Uani 1 1 d . . . . .
H16A H 1.0157 0.4902 0.6767 0.059 Uiso 1 1 calc R . . . .
C17A C 1.0906(4) 0.4597(3) 0.7320(3) 0.0475(17) Uani 1 1 d . . . . .
C18A C 1.0898(4) 0.4119(3) 0.7717(3) 0.0472(17) Uani 1 1 d . . . . .
C19A C 1.0203(4) 0.3707(4) 0.7854(3) 0.0511(18) Uani 1 1 d . . . . .
H19A H 1.0221 0.3418 0.8135 0.061 Uiso 1 1 calc R . . . .
C20A C 0.9467(4) 0.3736(3) 0.7558(3) 0.0505(19) Uani 1 1 d . . . . .
C21A C 1.1699(4) 0.5058(3) 0.7226(3) 0.0496(18) Uani 1 1 d . . . . .
H21A H 1.2023 0.4767 0.7145 0.060 Uiso 1 1 calc R . . . .
C22A C 1.2137(4) 0.5497(3) 0.7759(3) 0.0436(15) Uani 1 1 d . . . . .
C23A C 1.1731(4) 0.5717(3) 0.8143(3) 0.0452(16) Uani 1 1 d . . . . .
H23A H 1.1180 0.5605 0.8057 0.054 Uiso 1 1 calc R . . . .
C24A C 1.2101(4) 0.6089(3) 0.8643(3) 0.0412(14) Uani 1 1 d . . . . .
C25A C 1.2926(4) 0.6252(4) 0.8757(3) 0.0453(16) Uani 1 1 d . . . . .
C26A C 1.3360(4) 0.6062(4) 0.8387(3) 0.0459(16) Uani 1 1 d . . . . .
H26A H 1.3912 0.6182 0.8470 0.055 Uiso 1 1 calc R . . . .
C27A C 1.2958(4) 0.5689(4) 0.7889(3) 0.0492(17) Uani 1 1 d . . . . .
C28A C 1.1641(4) 0.6285(4) 0.9079(3) 0.0502(17) Uani 1 1 d . . . . .
H28A H 1.1836 0.6137 0.9437 0.060 Uiso 1 1 calc R . . . .
C29A C 1.0589(5) 0.4387(4) 0.9612(4) 0.0583(19) Uani 1 1 d . . . . .
H29D H 1.0354 0.4089 0.9280 0.087 Uiso 1 1 calc GR . . . .
H29E H 1.0189 0.4391 0.9835 0.087 Uiso 1 1 calc GR . . . .
H29F H 1.0999 0.4235 0.9822 0.087 Uiso 1 1 calc GR . . . .
C30A C 0.6530(5) 0.6087(5) 0.7371(4) 0.070(3) Uani 1 1 d . . . . .
H30D H 0.6413 0.6193 0.6992 0.104 Uiso 1 1 calc GR . . . .
H30E H 0.6366 0.6374 0.7616 0.104 Uiso 1 1 calc GR . . . .
H30F H 0.6252 0.5626 0.7403 0.104 Uiso 1 1 calc GR . . . .
C31A C 0.8749(4) 0.2950(4) 0.8129(4) 0.063(2) Uani 1 1 d . . . . .
H31D H 0.9051 0.2640 0.8088 0.094 Uiso 1 1 calc GR . . . .
H31E H 0.8211 0.2705 0.8150 0.094 Uiso 1 1 calc GR . . . .
H31F H 0.8979 0.3242 0.8465 0.094 Uiso 1 1 calc GR . . . .
C32A C 1.4183(5) 0.5592(7) 0.7658(4) 0.097(4) Uani 1 1 d . . . . .
H32D H 1.4386 0.5431 0.7353 0.146 Uiso 1 1 calc GR . . . .
H32E H 1.4282 0.5354 0.7979 0.146 Uiso 1 1 calc GR . . . .
H32F H 1.4441 0.6064 0.7747 0.146 Uiso 1 1 calc GR . . . .
C33A C 0.7932(4) 0.4439(4) 0.8554(3) 0.0489(16) Uani 1 1 d . . . . .
H33C H 0.7878 0.4233 0.8903 0.059 Uiso 1 1 calc R . . . .
H33D H 0.8239 0.4228 0.8349 0.059 Uiso 1 1 calc R . . . .
C34A C 0.7128(4) 0.4377(4) 0.8213(3) 0.0482(16) Uani 1 1 d . . . . .
H34E H 0.7198 0.4531 0.7848 0.058 Uiso 1 1 calc R . . . .
H34F H 0.6879 0.4666 0.8394 0.058 Uiso 1 1 calc R . . . .
C35A C 0.6723(4) 0.3187(4) 0.7492(3) 0.0517(18) Uani 1 1 d . . . . .
H35C H 0.7238 0.3463 0.7432 0.062 Uiso 1 1 calc R . . . .
H35D H 0.6763 0.2737 0.7545 0.062 Uiso 1 1 calc R . . . .
C36A C 0.6121(4) 0.3159(4) 0.6983(3) 0.0474(16) Uani 1 1 d . . . . .
H36C H 0.6112 0.3612 0.6910 0.057 Uiso 1 1 calc R . . . .
H36D H 0.5599 0.2912 0.7052 0.057 Uiso 1 1 calc R . . . .
C37A C 0.6301(4) 0.2820(4) 0.6468(3) 0.0504(17) Uani 1 1 d . . . . .
H37C H 0.6243 0.2352 0.6528 0.060 Uiso 1 1 calc R . . . .
H37D H 0.6852 0.3027 0.6438 0.060 Uiso 1 1 calc R . . . .
C38A C 0.6165(4) 0.3644(4) 0.5575(3) 0.0578(19) Uani 1 1 d . . . . .
H38C H 0.6618 0.3595 0.5419 0.069 Uiso 1 1 calc R . . . .
H38D H 0.5797 0.3732 0.5271 0.069 Uiso 1 1 calc R . . . .
C39A C 0.6451(4) 0.4255(4) 0.5983(3) 0.0516(17) Uani 1 1 d . . . . .
H39C H 0.6556 0.4659 0.5786 0.062 Uiso 1 1 calc R . . . .
H39D H 0.6052 0.4267 0.6211 0.062 Uiso 1 1 calc R . . . .
C40A C 1.1752(4) 0.3897(4) 0.8497(3) 0.0509(18) Uani 1 1 d . . . . .
H40C H 1.1532 0.3416 0.8506 0.061 Uiso 1 1 calc R . . . .
H40D H 1.1505 0.4128 0.8737 0.061 Uiso 1 1 calc R . . . .
C41A C 1.2650(4) 0.4110(4) 0.8678(3) 0.0445(15) Uani 1 1 d . . . . .
H41C H 1.2853 0.4594 0.8675 0.053 Uiso 1 1 calc R . . . .
H41D H 1.2886 0.3905 0.8411 0.053 Uiso 1 1 calc R . . . .
C42A C 1.2877(4) 0.4576(4) 0.9802(3) 0.0458(16) Uani 1 1 d . . . . .
H42C H 1.2418 0.4712 0.9642 0.055 Uiso 1 1 calc R . . . .
H42D H 1.2801 0.4433 1.0169 0.055 Uiso 1 1 calc R . . . .
C43A C 1.3626(4) 0.5181(4) 0.9860(3) 0.0433(15) Uani 1 1 d . . . . .
H43C H 1.4088 0.5040 1.0005 0.052 Uiso 1 1 calc R . . . .
H43D H 1.3690 0.5334 0.9494 0.052 Uiso 1 1 calc R . . . .
C44A C 1.3591(4) 0.5758(4) 1.0241(3) 0.0472(16) Uani 1 1 d . . . . .
H44C H 1.3485 0.5596 1.0599 0.057 Uiso 1 1 calc R . . . .
H44D H 1.3154 0.5922 1.0081 0.057 Uiso 1 1 calc R . . . .
C45A C 1.4656(4) 0.6662(4) 0.9639(3) 0.0543(19) Uani 1 1 d . . . . .
H45C H 1.5192 0.6952 0.9654 0.065 Uiso 1 1 calc R . . . .
H45D H 1.4603 0.6252 0.9413 0.065 Uiso 1 1 calc R . . . .
C46A C 1.4089(4) 0.7001(4) 0.9363(3) 0.0572(19) Uani 1 1 d . . . . .
H46C H 1.4136 0.7409 0.9590 0.069 Uiso 1 1 calc R . . . .
H46D H 1.4227 0.7127 0.9004 0.069 Uiso 1 1 calc R . . . .
C47A C 0.9243(4) 0.6908(3) 0.7864(3) 0.0476(16) Uani 1 1 d . . . . .
H47C H 0.9723 0.6890 0.7729 0.057 Uiso 1 1 calc R . . . .
H47D H 0.8880 0.6982 0.7550 0.057 Uiso 1 1 calc R . . . .
C48A C 0.9451(5) 0.7500(4) 0.8297(3) 0.0538(18) Uani 1 1 d . . . . .
H48C H 0.8975 0.7511 0.8440 0.065 Uiso 1 1 calc R . . . .
H48D H 0.9828 0.7432 0.8607 0.065 Uiso 1 1 calc R . . . .
C49A C 0.9802(6) 0.8171(4) 0.8084(4) 0.061(2) Uani 1 1 d . . . . .
H49C H 0.9455 0.8217 0.7749 0.073 Uiso 1 1 calc R . . . .
H49D H 1.0310 0.8179 0.7982 0.073 Uiso 1 1 calc R . . . .
C50A C 0.9925(7) 0.8774(4) 0.8504(4) 0.074(3) Uani 1 1 d . . . . .
H50C H 0.9417 0.8772 0.8604 0.088 Uiso 1 1 calc R . . . .
H50D H 1.0270 0.8730 0.8841 0.088 Uiso 1 1 calc R . . . .
C51A C 1.0284(8) 0.9437(4) 0.8280(5) 0.104(4) Uani 1 1 d . . . . .
H51D H 0.9963 0.9472 0.7934 0.156 Uiso 1 1 calc GR . . . .
H51E H 1.0811 0.9462 0.8219 0.156 Uiso 1 1 calc GR . . . .
H51F H 1.0306 0.9799 0.8545 0.156 Uiso 1 1 calc GR . . . .
C52A C 0.8746(5) 0.4151(5) 0.6156(4) 0.074(3) Uani 1 1 d D U . . .
H52C H 0.9230 0.4482 0.6103 0.089 Uiso 1 1 calc R . . . .
H52D H 0.8299 0.4255 0.5937 0.089 Uiso 1 1 calc R . . . .
C53A C 0.8764(9) 0.3432(7) 0.5969(5) 0.120(5) Uani 1 1 d D U . . .
H53C H 0.9243 0.3353 0.6165 0.144 Uiso 1 1 calc R . . . .
H53D H 0.8312 0.3104 0.6072 0.144 Uiso 1 1 calc R . . . .
C54A C 0.8740(10) 0.3333(7) 0.5355(5) 0.136(5) Uani 1 1 d D U . . .
H54C H 0.9240 0.3587 0.5255 0.163 Uiso 0.70(3) 1 calc R . P C 1
H54D H 0.8316 0.3483 0.5152 0.163 Uiso 0.70(3) 1 calc R . P C 1
H54E H 0.8951 0.3778 0.5236 0.163 Uiso 0.30(3) 1 calc R . P C 2
H54F H 0.8182 0.3184 0.5190 0.163 Uiso 0.30(3) 1 calc R . P C 2
C55A C 0.8590(16) 0.2555(9) 0.5208(8) 0.129(7) Uani 0.70(3) 1 d D U P C 1
H55C H 0.9034 0.2412 0.5389 0.155 Uiso 0.70(3) 1 calc R . P C 1
H55D H 0.8111 0.2299 0.5333 0.155 Uiso 0.70(3) 1 calc R . P C 1
C56A C 0.8504(13) 0.2446(10) 0.4580(7) 0.184(8) Uani 1 1 d D U . . .
H56D H 0.8412 0.1978 0.4473 0.276 Uiso 0.70(3) 1 calc R . P C 1
H56E H 0.8064 0.2590 0.4406 0.276 Uiso 0.70(3) 1 calc R . P C 1
H56F H 0.8982 0.2702 0.4462 0.276 Uiso 0.70(3) 1 calc R . P C 1
H56G H 0.8734 0.2156 0.4389 0.276 Uiso 0.30(3) 1 calc R . P C 2
H56H H 0.8059 0.2180 0.4728 0.276 Uiso 0.30(3) 1 calc R . P C 2
H56I H 0.8329 0.2735 0.4323 0.276 Uiso 0.30(3) 1 calc R . P C 2
C57A C 1.1625(4) 0.5468(4) 0.6723(3) 0.0563(19) Uani 1 1 d . . . . .
H57C H 1.1196 0.5669 0.6731 0.068 Uiso 1 1 calc R . . . .
H57D H 1.2114 0.5826 0.6734 0.068 Uiso 1 1 calc R . . . .
C58A C 1.1462(6) 0.5014(6) 0.6202(4) 0.081(3) Uani 1 1 d . . . . .
H58E H 1.1035 0.4612 0.6226 0.097 Uiso 1 1 calc R . . . .
H58F H 1.1932 0.4879 0.6161 0.097 Uiso 1 1 calc R . . . .
C59A C 1.1229(8) 0.5369(7) 0.5694(5) 0.100(4) Uani 1 1 d . . . . .
H59C H 1.1614 0.5808 0.5711 0.119 Uiso 1 1 calc R . . . .
H59D H 1.0716 0.5439 0.5711 0.119 Uiso 1 1 calc R . . . .
C60A C 1.1182(8) 0.4978(7) 0.5131(5) 0.104(4) Uani 1 1 d . . . . .
H60C H 1.0871 0.4514 0.5138 0.125 Uiso 1 1 calc R . . . .
H60D H 1.0910 0.5170 0.4833 0.125 Uiso 1 1 calc R . . . .
C61A C 1.2009(9) 0.4993(9) 0.5003(6) 0.130(6) Uani 1 1 d . . . . .
H61D H 1.1950 0.4745 0.4651 0.195 Uiso 1 1 calc R . . . .
H61E H 1.2314 0.5451 0.4988 0.195 Uiso 1 1 calc R . . . .
H61F H 1.2276 0.4795 0.5293 0.195 Uiso 1 1 calc R . . . .
C62A C 1.1827(4) 0.7066(4) 0.9156(4) 0.061(2) Uani 1 1 d . . . . .
H62C H 1.1648 0.7227 0.8805 0.073 Uiso 1 1 calc R . . . .
H62D H 1.2397 0.7266 0.9254 0.073 Uiso 1 1 calc R . . . .
C63A C 1.1410(5) 0.7298(5) 0.9625(4) 0.082(3) Uani 1 1 d . U . . .
H63C H 1.1572 0.7785 0.9667 0.099 Uiso 1 1 calc R . . . .
H63D H 1.0841 0.7149 0.9495 0.099 Uiso 1 1 calc R . . . .
C64A C 1.1576(7) 0.7049(7) 1.0200(5) 0.099(3) Uani 1 1 d D U . . .
H64C H 1.1273 0.7212 1.0443 0.119 Uiso 1 1 calc R . . . .
H64D H 1.1384 0.6562 1.0165 0.119 Uiso 1 1 calc R . . . .
C65A C 1.2441(7) 0.7261(6) 1.0475(6) 0.106(4) Uani 1 1 d D U . . .
H65C H 1.2774 0.7217 1.0204 0.127 Uiso 0.67(3) 1 calc R . P B 1
H65D H 1.2523 0.6978 1.0773 0.127 Uiso 0.67(3) 1 calc R . P B 1
H65E H 1.2717 0.7009 1.0279 0.127 Uiso 0.33(3) 1 calc R . P B 2
H65F H 1.2469 0.7130 1.0855 0.127 Uiso 0.33(3) 1 calc R . P B 2
C66A C 1.265(3) 0.7987(11) 1.071(2) 0.172(15) Uani 0.67(3) 1 d D U P B 1
H66D H 1.3200 0.8133 1.0888 0.259 Uiso 0.67(3) 1 calc R . P B 1
H66E H 1.2571 0.8263 1.0413 0.259 Uiso 0.67(3) 1 calc R . P B 1
H66F H 1.2321 0.8025 1.0979 0.259 Uiso 0.67(3) 1 calc R . P B 1
C33B C 0.1821(14) 0.0988(11) 0.5566(9) 0.044(2) Uani 0.235(13) 1 d . . P A 2
H33E H 0.1385 0.0965 0.5267 0.053 Uiso 0.235(13) 1 calc R . P A 2
H33F H 0.2047 0.0631 0.5477 0.053 Uiso 0.235(13) 1 calc R . P A 2
C55B C 0.913(2) 0.288(3) 0.506(2) 0.141(11) Uani 0.30(3) 1 d D U P C 2
H55E H 0.9314 0.2591 0.5324 0.169 Uiso 0.30(3) 1 calc R . P C 2
H55F H 0.9585 0.3148 0.4917 0.169 Uiso 0.30(3) 1 calc R . P C 2
C59B C -0.121(4) 0.021(3) 0.943(2) 0.176(11) Uani 0.33(3) 1 d D U P B 2
H59E H -0.1611 -0.0224 0.9342 0.211 Uiso 0.33(3) 1 calc R . P B 2
H59F H -0.0763 0.0142 0.9282 0.211 Uiso 0.33(3) 1 calc R . P B 2
C60B C -0.092(2) 0.009(3) 1.0029(12) 0.205(12) Uani 0.33(3) 1 d D U P B 2
H60E H -0.0475 0.0462 1.0199 0.246 Uiso 0.33(3) 1 calc R . P B 2
H60F H -0.0754 -0.0318 1.0033 0.246 Uiso 0.33(3) 1 calc R . P B 2
C61B C -0.1612(18) 0.0010(13) 1.0360(8) 0.269(13) Uani 0.33(3) 1 d D U P B 2
H61G H -0.1440 -0.0068 1.0739 0.403 Uiso 0.33(3) 1 calc R . P B 2
H61H H -0.1774 0.0414 1.0356 0.403 Uiso 0.33(3) 1 calc R . P B 2
H61I H -0.2053 -0.0363 1.0191 0.403 Uiso 0.33(3) 1 calc R . P B 2
C66B C 1.289(6) 0.8011(16) 1.050(4) 0.172(15) Uani 0.33(3) 1 d D U P B 2
H66G H 1.3430 0.8086 1.0682 0.259 Uiso 0.33(3) 1 calc R . P B 2
H66H H 1.2887 0.8148 1.0126 0.259 Uiso 0.33(3) 1 calc R . P B 2
H66I H 1.2638 0.8269 1.0704 0.259 Uiso 0.33(3) 1 calc R . P B 2
O106 O 0.5891(8) 0.7476(7) 0.7325(7) 0.204(6) Uani 1 1 d D U . . .
H106 H 0.5623 0.7274 0.7033 0.307 Uiso 1 1 calc R . . . .
C107 C 0.6727(10) 0.7728(11) 0.7255(7) 0.157(7) Uani 1 1 d D U . . .
H10A H 0.6782 0.8052 0.6977 0.189 Uiso 1 1 calc R . . . .
H10B H 0.6913 0.7359 0.7132 0.189 Uiso 1 1 calc R . . . .
C108 C 0.7211(13) 0.8056(10) 0.7814(9) 0.231(11) Uani 1 1 d D U . . .
H10C H 0.7760 0.8224 0.7779 0.346 Uiso 1 1 calc R . . . .
H10D H 0.7024 0.8421 0.7932 0.346 Uiso 1 1 calc R . . . .
H10E H 0.7155 0.7730 0.8086 0.346 Uiso 1 1 calc R . . . .
O117 O 0.606(3) 0.9579(19) 0.0750(12) 0.30(2) Uani 0.5 1 d D U P . .
H117 H 0.6171 0.9962 0.0653 0.446 Uiso 0.5 1 calc R . P . .
C115 C 0.521(3) 0.882(2) -0.0034(18) 0.26(2) Uani 0.5 1 d D U P . .
H11A H 0.4664 0.8588 -0.0188 0.392 Uiso 0.5 1 calc R . P . .
H11B H 0.5443 0.9108 -0.0296 0.392 Uiso 0.5 1 calc R . P . .
H11C H 0.5493 0.8491 0.0042 0.392 Uiso 0.5 1 calc R . P . .
C116 C 0.525(3) 0.923(2) 0.0504(15) 0.27(2) Uani 0.5 1 d D U P . .
H11D H 0.4950 0.9549 0.0427 0.319 Uiso 0.5 1 calc R . P . .
H11E H 0.5000 0.8932 0.0766 0.319 Uiso 0.5 1 calc R . P . .
O109 O 0.4902(7) 0.6816(6) 0.6246(5) 0.162(5) Uani 1 1 d D U . . .
H109 H 0.5171 0.6612 0.6108 0.243 Uiso 1 1 calc R . . . .
C110 C 0.4047(9) 0.6431(11) 0.6095(11) 0.211(10) Uani 1 1 d D U . . .
H11F H 0.3982 0.6132 0.5764 0.253 Uiso 1 1 calc R . . . .
H11G H 0.3904 0.6153 0.6396 0.253 Uiso 1 1 calc R . . . .
C111 C 0.3489(12) 0.6828(12) 0.5989(12) 0.250(13) Uani 1 1 d D U . . .
H11H H 0.3652 0.7137 0.5717 0.375 Uiso 1 1 calc GR . . . .
H11I H 0.3482 0.7073 0.6330 0.375 Uiso 1 1 calc GR . . . .
H11J H 0.2967 0.6534 0.5849 0.375 Uiso 1 1 calc GR . . . .
O112 O 0.2067(8) 0.3049(10) 0.5671(7) 0.225(9) Uani 1 1 d D U . . .
H112 H 0.2390 0.3131 0.5457 0.338 Uiso 1 1 calc R . . . .
C113 C 0.1647(13) 0.3531(13) 0.5645(12) 0.298(15) Uani 1 1 d D U . . .
H11K H 0.1732 0.3790 0.5325 0.358 Uiso 1 1 calc R . . . .
H11L H 0.1807 0.3836 0.5982 0.358 Uiso 1 1 calc R . . . .
C114 C 0.0732(11) 0.3093(18) 0.5586(11) 0.35(2) Uani 1 1 d D U . . .
H11M H 0.0547 0.2882 0.5212 0.532 Uiso 1 1 calc GR . . . .
H11N H 0.0416 0.3380 0.5664 0.532 Uiso 1 1 calc GR . . . .
H11O H 0.0687 0.2753 0.5846 0.532 Uiso 1 1 calc GR . . . .
O100 O 0.5085(8) 0.7700(8) 0.8115(7) 0.200(6) Uani 1 1 d D U . . .
H100 H 0.5390 0.7626 0.7917 0.301 Uiso 1 1 calc R . . . .
C101 C 0.4361(12) 0.7749(11) 0.7762(9) 0.258(13) Uani 1 1 d D U . . .
H10F H 0.3962 0.7315 0.7684 0.309 Uiso 1 1 calc R . . . .
H10G H 0.4472 0.7930 0.7412 0.309 Uiso 1 1 calc R . . . .
C102 C 0.4084(15) 0.8256(15) 0.8143(11) 0.298(16) Uani 1 1 d D U . . .
H10H H 0.3876 0.8551 0.7912 0.446 Uiso 1 1 calc GR . . . .
H10I H 0.4531 0.8516 0.8411 0.446 Uiso 1 1 calc GR . . . .
H10J H 0.3680 0.8004 0.8336 0.446 Uiso 1 1 calc GR . . . .
O103 O 0.5790(11) 0.8165(14) 0.9220(10) 0.406(19) Uani 1 1 d D U . . .
H103 H 0.5489 0.8067 0.8918 0.610 Uiso 1 1 calc R . . . .
C104 C 0.6610(16) 0.8231(19) 0.9133(13) 0.38(2) Uani 1 1 d D U . . .
H10K H 0.6869 0.8691 0.9068 0.452 Uiso 1 1 calc R . . . .
H10L H 0.6603 0.7941 0.8808 0.452 Uiso 1 1 calc R . . . .
C105 C 0.7054(15) 0.8035(15) 0.9644(15) 0.36(2) Uani 1 1 d D U . . .
H10M H 0.7589 0.8075 0.9592 0.543 Uiso 1 1 calc R . . . .
H10N H 0.7062 0.8326 0.9963 0.543 Uiso 1 1 calc R . . . .
H10O H 0.6796 0.7578 0.9704 0.543 Uiso 1 1 calc R . . . .
O118 O 0.407(3) 0.998(3) 0.0795(19) 0.46(5) Uani 0.5 1 d . U P . .
O119 O 0.310(4) 0.926(3) 0.9059(12) 0.41(4) Uani 0.5 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S1 2.5655(17) . ?
Ag1 O9 2.363(7) . ?
Ag1 O11 2.416(6) . ?
Ag1 S2A 2.4568(16) . ?
Ag2 S2 2.4986(19) . ?
Ag2 O12 2.275(7) . ?
Ag2 O18 2.527(5) 1_455 ?
Ag2 S1A 2.5431(18) . ?
Ag3 S3 2.5785(17) 1_655 ?
Ag3 S4 2.4737(18) 2_556 ?
Ag3 O13 2.422(6) . ?
Ag3 O15 2.384(5) . ?
Ag4 S1 2.4552(18) . ?
Ag4 O4 2.598(5) . ?
Ag4 O14 2.352(6) . ?
Ag4 O16 2.257(5) . ?
Ag5 O17 2.362(6) . ?
Ag5 S3A 2.5301(15) . ?
Ag5 S4A 2.4875(17) 2_867 ?
S1 C34 1.828(7) . ?
S1 C35 1.822(6) . ?
S2 C37 1.831(7) . ?
S2 C38 1.816(8) . ?
S3 Ag3 2.5784(17) 1_455 ?
S3 C41 1.800(9) . ?
S3 C42 1.820(7) . ?
S4 Ag3 2.4738(18) 2_556 ?
S4 C44 1.809(7) . ?
S4 C45 1.820(8) . ?
F1 C68 1.299(11) . ?
F2 C68 1.320(13) . ?
F3 C68 1.337(13) . ?
F4 C70 1.310(12) . ?
F5 C70 1.291(13) . ?
F6 C70 1.363(11) . ?
F7 C72 1.360(11) . ?
F8 C72 1.348(8) . ?
F9 C72 1.313(9) . ?
F10 C74 1.320(9) . ?
F11 C74 1.273(9) . ?
F12 C74 1.390(10) . ?
F13 C76 1.333(9) . ?
F14 C76 1.360(9) . ?
F15 C76 1.307(8) . ?
O1 C4 1.370(7) . ?
O1 C33 1.409(10) . ?
O1 C33B 1.335(18) . ?
O2 C6 1.386(8) . ?
O2 C29 1.434(9) . ?
O3 C11 1.383(7) . ?
O3 C39 1.425(8) . ?
O4 C13 1.386(7) . ?
O4 C30 1.440(9) . ?
O5 C18 1.358(9) . ?
O5 C40 1.390(12) . ?
O6 C20 1.382(9) . ?
O6 C31 1.435(10) . ?
O7 C25 1.374(8) . ?
O7 C46 1.428(8) . ?
O8 C27 1.370(8) . ?
O8 C32 1.434(9) . ?
O9 C67 1.205(12) . ?
O10 C67 1.224(11) . ?
O11 C69 1.242(11) . ?
O12 C69 1.233(11) . ?
O13 C71 1.209(9) . ?
O14 C71 1.238(8) . ?
O15 C73 1.227(9) . ?
O16 C73 1.227(8) . ?
O17 C75 1.235(8) . ?
O18 Ag2 2.527(5) 1_655 ?
O18 C75 1.231(8) . ?
C1 C2 1.399(9) . ?
C1 C6 1.397(10) . ?
C1 C28 1.520(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(8) . ?
C3 C4 1.383(9) . ?
C3 C7 1.524(8) . ?
C4 C5 1.381(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(9) . ?
C7 H7 0.9800 . ?
C7 C8 1.526(8) . ?
C7 C47 1.556(9) . ?
C8 C9 1.396(8) . ?
C8 C13 1.387(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.404(8) . ?
C10 C11 1.398(9) . ?
C10 C14 1.517(8) . ?
C11 C12 1.373(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.403(9) . ?
C14 H14 0.9800 . ?
C14 C15 1.532(9) . ?
C14 C52 1.541(11) . ?
C15 C16 1.399(10) . ?
C15 C20 1.369(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(11) . ?
C17 C18 1.349(13) . ?
C17 C21 1.530(11) . ?
C18 C19 1.391(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(10) . ?
C21 H21 0.9800 . ?
C21 C22 1.547(10) . ?
C21 C57 1.526(16) . ?
C22 C23 1.386(9) . ?
C22 C27 1.402(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.402(9) . ?
C24 C25 1.388(9) . ?
C24 C28 1.529(9) . ?
C25 C26 1.389(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.396(10) . ?
C28 H28 0.9800 . ?
C28 C62 1.522(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.495(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 C33B 1.459(18) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.502(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.512(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.506(11) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.530(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.496(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.530(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.503(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.522(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.518(11) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.529(12) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.493(13) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.513(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.494(12) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.505(13) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.505(17) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.535(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C58 H58D 0.9700 . ?
C58 C59 1.553(18) . ?
C58 C59B 1.548(19) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.536(19) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.494(18) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.519(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.504(11) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.521(10) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.504(14) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.530(15) . ?
C69 C70 1.552(16) . ?
C71 C72 1.534(11) . ?
C73 C74 1.526(11) . ?
C75 C76 1.553(10) . ?
S1A C34A 1.798(7) . ?
S1A C35A 1.834(7) . ?
S2A C37A 1.806(8) . ?
S2A C38A 1.781(9) . ?
S3A C41A 1.802(7) . ?
S3A C42A 1.812(7) . ?
S4A Ag5 2.4874(17) 2_867 ?
S4A C44A 1.829(7) . ?
S4A C45A 1.848(9) . ?
O1A C4A 1.368(8) . ?
O1A C33A 1.430(8) . ?
O2A C6A 1.388(9) . ?
O2A C29A 1.424(10) . ?
O3A C11A 1.374(7) . ?
O3A C39A 1.427(8) . ?
O4A C13A 1.360(8) . ?
O4A C30A 1.442(9) . ?
O5A C18A 1.377(7) . ?
O5A C40A 1.403(9) . ?
O6A C20A 1.373(9) . ?
O6A C31A 1.413(10) . ?
O7A C25A 1.399(8) . ?
O7A C46A 1.425(9) . ?
O8A C27A 1.371(8) . ?
O8A C32A 1.431(10) . ?
C1A C2A 1.407(10) . ?
C1A C6A 1.376(11) . ?
C1A C28A 1.530(9) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.391(9) . ?
C3A C4A 1.394(10) . ?
C3A C7A 1.513(9) . ?
C4A C5A 1.396(10) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.403(10) . ?
C7A H7A 0.9800 . ?
C7A C8A 1.524(9) . ?
C7A C47A 1.519(10) . ?
C8A C9A 1.388(9) . ?
C8A C13A 1.404(9) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.399(9) . ?
C10A C11A 1.393(9) . ?
C10A C14A 1.525(9) . ?
C11A C12A 1.386(9) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.393(9) . ?
C14A H14A 0.9800 . ?
C14A C15A 1.521(9) . ?
C14A C52A 1.534(12) . ?
C15A C16A 1.412(10) . ?
C15A C20A 1.392(12) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.377(9) . ?
C17A C18A 1.413(11) . ?
C17A C21A 1.524(10) . ?
C18A C19A 1.389(11) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.413(10) . ?
C21A H21A 0.9800 . ?
C21A C22A 1.523(9) . ?
C21A C57A 1.529(12) . ?
C22A C23A 1.400(9) . ?
C22A C27A 1.385(9) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.380(9) . ?
C24A C25A 1.392(9) . ?
C24A C28A 1.543(9) . ?
C25A C26A 1.385(10) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.389(10) . ?
C28A H28A 0.9800 . ?
C28A C62A 1.561(10) . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.509(10) . ?
C34A H34E 0.9700 . ?
C34A H34F 0.9700 . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.496(10) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C36A C37A 1.533(9) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C38A H38C 0.9700 . ?
C38A H38D 0.9700 . ?
C38A C39A 1.497(10) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
C40A H40C 0.9700 . ?
C40A H40D 0.9700 . ?
C40A C41A 1.522(9) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.540(9) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
C43A C44A 1.507(9) . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C45A H45C 0.9700 . ?
C45A H45D 0.9700 . ?
C45A C46A 1.480(11) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C47A C48A 1.512(9) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.509(11) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C49A C50A 1.530(10) . ?
C50A H50C 0.9700 . ?
C50A H50D 0.9700 . ?
C50A C51A 1.510(13) . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 0.9600 . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C52A C53A 1.558(12) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C54A 1.492(13) . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?
C54A H54E 0.9700 . ?
C54A H54F 0.9700 . ?
C54A C55A 1.580(16) . ?
C54A C55B 1.534(19) . ?
C55A H55C 0.9700 . ?
C55A H55D 0.9700 . ?
C55A C56A 1.512(16) . ?
C56A H56D 0.9600 . ?
C56A H56E 0.9600 . ?
C56A H56F 0.9600 . ?
C56A H56G 0.9600 . ?
C56A H56H 0.9600 . ?
C56A H56I 0.9600 . ?
C56A C55B 1.54(2) . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C57A C58A 1.489(11) . ?
C58A H58E 0.9700 . ?
C58A H58F 0.9700 . ?
C58A C59A 1.527(16) . ?
C59A H59C 0.9700 . ?
C59A H59D 0.9700 . ?
C59A C60A 1.545(16) . ?
C60A H60C 0.9700 . ?
C60A H60D 0.9700 . ?
C60A C61A 1.541(17) . ?
C61A H61D 0.9600 . ?
C61A H61E 0.9600 . ?
C61A H61F 0.9600 . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C63A 1.580(11) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C64A 1.524(16) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C64A C65A 1.515(13) . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C65A H65E 0.9700 . ?
C65A H65F 0.9700 . ?
C65A C66A 1.516(18) . ?
C65A C66B 1.54(2) . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?
C33B H33E 0.9700 . ?
C33B H33F 0.9700 . ?
C55B H55E 0.9700 . ?
C55B H55F 0.9700 . ?
C59B H59E 0.9700 . ?
C59B H59F 0.9700 . ?
C59B C60B 1.53(2) . ?
C60B H60E 0.9700 . ?
C60B H60F 0.9700 . ?
C60B C61B 1.542(14) . ?
C61B H61G 0.9600 . ?
C61B H61H 0.9600 . ?
C61B H61I 0.9600 . ?
C66B H66G 0.9600 . ?
C66B H66H 0.9600 . ?
C66B H66I 0.9600 . ?
O106 H106 0.8200 . ?
O106 C107 1.471(15) . ?
C107 H10A 0.9700 . ?
C107 H10B 0.9700 . ?
C107 C108 1.515(16) . ?
C108 H10C 0.9600 . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
O117 H117 0.8200 . ?
O117 C116 1.44(2) . ?
C115 H11A 0.9600 . ?
C115 H11B 0.9600 . ?
C115 H11C 0.9600 . ?
C115 C116 1.515(19) . ?
C116 H11D 0.9700 . ?
C116 H11E 0.9700 . ?
O109 H109 0.8200 . ?
O109 C110 1.487(16) . ?
C110 H11F 0.9700 . ?
C110 H11G 0.9700 . ?
C110 C111 1.460(16) . ?
C111 H11H 0.9600 . ?
C111 H11I 0.9600 . ?
C111 H11J 0.9600 . ?
O112 H112 0.8200 . ?
O112 C113 1.408(17) . ?
C113 H11K 0.9700 . ?
C113 H11L 0.9700 . ?
C113 C114 1.609(18) . ?
C114 H11M 0.9600 . ?
C114 H11N 0.9600 . ?
C114 H11O 0.9600 . ?
O100 H100 0.8200 . ?
O100 C101 1.466(16) . ?
C101 H10F 0.9700 . ?
C101 H10G 0.9700 . ?
C101 C102 1.602(18) . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C102 H10J 0.9600 . ?
O103 H103 0.8200 . ?
O103 C104 1.475(19) . ?
C104 H10K 0.9700 . ?
C104 H10L 0.9700 . ?
C104 C105 1.503(19) . ?
C105 H10M 0.9600 . ?
C105 H10N 0.9600 . ?
C105 H10O 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Ag1 S1 94.20(18) . . ?
O9 Ag1 O11 93.0(3) . . ?
O9 Ag1 S2A 121.19(19) . . ?
O11 Ag1 S1 94.69(17) . . ?
O11 Ag1 S2A 113.82(18) . . ?
S2A Ag1 S1 131.24(6) . . ?
S2 Ag2 O18 98.32(13) . 1_455 ?
S2 Ag2 S1A 118.27(7) . . ?
O12 Ag2 S2 123.55(18) . . ?
O12 Ag2 O18 92.4(2) . 1_455 ?
O12 Ag2 S1A 117.15(18) . . ?
O18 Ag2 S1A 89.06(13) 1_455 . ?
S4 Ag3 S3 120.59(7) 2_556 1_655 ?
O13 Ag3 S3 91.02(13) . 1_655 ?
O13 Ag3 S4 127.06(14) . 2_556 ?
O15 Ag3 S3 115.52(13) . 1_655 ?
O15 Ag3 S4 108.60(14) . 2_556 ?
O15 Ag3 O13 90.3(2) . . ?
S1 Ag4 O4 125.09(10) . . ?
O14 Ag4 S1 104.09(17) . . ?
O14 Ag4 O4 75.54(18) . . ?
O16 Ag4 S1 141.96(16) . . ?
O16 Ag4 O4 76.23(18) . . ?
O16 Ag4 O14 112.3(2) . . ?
O17 Ag5 S3A 106.57(12) . . ?
O17 Ag5 S4A 111.09(13) . 2_867 ?
S4A Ag5 S3A 140.50(7) 2_867 . ?
Ag4 S1 Ag1 116.19(6) . . ?
C34 S1 Ag1 105.2(2) . . ?
C34 S1 Ag4 114.1(2) . . ?
C35 S1 Ag1 105.0(2) . . ?
C35 S1 Ag4 111.1(3) . . ?
C35 S1 C34 104.0(3) . . ?
C37 S2 Ag2 105.1(3) . . ?
C38 S2 Ag2 106.8(2) . . ?
C38 S2 C37 103.9(3) . . ?
C41 S3 Ag3 98.1(3) . 1_455 ?
C41 S3 C42 99.1(4) . . ?
C42 S3 Ag3 108.4(2) . 1_455 ?
C44 S4 Ag3 105.2(2) . 2_556 ?
C44 S4 C45 103.5(3) . . ?
C45 S4 Ag3 109.0(2) . 2_556 ?
C4 O1 C33 117.8(6) . . ?
C33B O1 C4 126.3(11) . . ?
C6 O2 C29 117.9(5) . . ?
C11 O3 C39 119.9(5) . . ?
C13 O4 Ag4 106.9(4) . . ?
C13 O4 C30 116.0(5) . . ?
C30 O4 Ag4 117.9(4) . . ?
C18 O5 C40 119.7(7) . . ?
C20 O6 C31 118.3(6) . . ?
C25 O7 C46 121.9(5) . . ?
C27 O8 C32 117.4(6) . . ?
C67 O9 Ag1 108.6(7) . . ?
C69 O11 Ag1 129.7(6) . . ?
C69 O12 Ag2 114.9(7) . . ?
C71 O13 Ag3 143.0(5) . . ?
C71 O14 Ag4 113.6(5) . . ?
C73 O15 Ag3 121.2(5) . . ?
C73 O16 Ag4 131.1(5) . . ?
C75 O17 Ag5 112.0(5) . . ?
C75 O18 Ag2 144.8(5) . 1_655 ?
C2 C1 C28 122.6(6) . . ?
C6 C1 C2 116.2(6) . . ?
C6 C1 C28 121.2(6) . . ?
C1 C2 H2 118.1 . . ?
C1 C2 C3 123.8(6) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C7 121.6(6) . . ?
C4 C3 C2 117.2(6) . . ?
C4 C3 C7 121.1(5) . . ?
O1 C4 C3 116.7(5) . . ?
O1 C4 C5 122.3(6) . . ?
C5 C4 C3 121.0(6) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
O2 C6 C1 116.6(5) . . ?
O2 C6 C5 122.2(6) . . ?
C5 C6 C1 121.2(6) . . ?
C3 C7 H7 106.5 . . ?
C3 C7 C8 114.5(5) . . ?
C3 C7 C47 114.5(5) . . ?
C8 C7 H7 106.5 . . ?
C8 C7 C47 107.8(6) . . ?
C47 C7 H7 106.5 . . ?
C9 C8 C7 124.0(5) . . ?
C13 C8 C7 118.8(5) . . ?
C13 C8 C9 117.1(6) . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C10 122.9(6) . . ?
C10 C9 H9 118.5 . . ?
C9 C10 C14 123.4(6) . . ?
C11 C10 C9 117.0(6) . . ?
C11 C10 C14 119.6(5) . . ?
O3 C11 C10 115.3(6) . . ?
C12 C11 O3 122.5(6) . . ?
C12 C11 C10 122.2(6) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(6) . . ?
C13 C12 H12 120.7 . . ?
O4 C13 C8 116.3(5) . . ?
O4 C13 C12 121.6(6) . . ?
C8 C13 C12 122.0(6) . . ?
C10 C14 H14 106.3 . . ?
C10 C14 C15 112.8(5) . . ?
C10 C14 C52 112.8(6) . . ?
C15 C14 H14 106.3 . . ?
C15 C14 C52 111.7(5) . . ?
C52 C14 H14 106.3 . . ?
C16 C15 C14 121.7(7) . . ?
C20 C15 C14 121.1(6) . . ?
C20 C15 C16 117.2(7) . . ?
C15 C16 H16 117.8 . . ?
C17 C16 C15 124.5(9) . . ?
C17 C16 H16 117.8 . . ?
C16 C17 C21 124.6(9) . . ?
C18 C17 C16 115.9(7) . . ?
C18 C17 C21 119.5(8) . . ?
O5 C18 C19 123.6(9) . . ?
C17 C18 O5 114.1(8) . . ?
C17 C18 C19 122.2(7) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(9) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 O6 115.7(6) . . ?
C15 C20 C19 119.8(7) . . ?
C19 C20 O6 124.5(8) . . ?
C17 C21 H21 106.3 . . ?
C17 C21 C22 110.3(7) . . ?
C22 C21 H21 106.3 . . ?
C57 C21 C17 116.1(8) . . ?
C57 C21 H21 106.3 . . ?
C57 C21 C22 110.7(7) . . ?
C23 C22 C21 122.5(6) . . ?
C23 C22 C27 117.7(6) . . ?
C27 C22 C21 119.7(6) . . ?
C22 C23 H23 118.6 . . ?
C22 C23 C24 122.8(6) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C28 123.0(6) . . ?
C25 C24 C23 117.6(6) . . ?
C25 C24 C28 119.1(6) . . ?
O7 C25 C24 115.5(6) . . ?
O7 C25 C26 122.8(6) . . ?
C24 C25 C26 121.6(6) . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.1(6) . . ?
C27 C26 H26 120.4 . . ?
O8 C27 C22 116.0(6) . . ?
O8 C27 C26 122.9(6) . . ?
C26 C27 C22 121.1(6) . . ?
C1 C28 C24 112.1(5) . . ?
C1 C28 H28 107.3 . . ?
C1 C28 C62 114.3(6) . . ?
C24 C28 H28 107.3 . . ?
C62 C28 C24 108.1(6) . . ?
C62 C28 H28 107.3 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 H33A 109.4 . . ?
O1 C33 H33B 109.4 . . ?
O1 C33 C34 111.3(7) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
S1 C34 H34A 107.9 . . ?
S1 C34 H34B 107.9 . . ?
S1 C34 H34C 108.8 . . ?
S1 C34 H34D 108.8 . . ?
C33 C34 S1 117.6(6) . . ?
C33 C34 H34A 107.9 . . ?
C33 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
H34C C34 H34D 107.6 . . ?
C33B C34 S1 114.0(12) . . ?
C33B C34 H34C 108.8 . . ?
C33B C34 H34D 108.8 . . ?
S1 C35 H35A 110.3 . . ?
S1 C35 H35B 110.3 . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 S1 107.3(4) . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C35 C36 C37 112.1(6) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
S2 C37 H37A 109.0 . . ?
S2 C37 H37B 109.0 . . ?
C36 C37 S2 113.0(5) . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
S2 C38 H38A 108.9 . . ?
S2 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 S2 113.5(5) . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
O3 C39 C38 114.6(7) . . ?
O3 C39 H39A 108.6 . . ?
O3 C39 H39B 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
O5 C40 H40A 111.2 . . ?
O5 C40 H40B 111.2 . . ?
O5 C40 C41 102.7(7) . . ?
H40A C40 H40B 109.1 . . ?
C41 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
S3 C41 H41A 109.1 . . ?
S3 C41 H41B 109.1 . . ?
C40 C41 S3 112.5(7) . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
S3 C42 H42A 108.9 . . ?
S3 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 S3 113.4(5) . . ?
C43 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 C44 110.7(5) . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
S4 C44 H44A 108.5 . . ?
S4 C44 H44B 108.5 . . ?
C43 C44 S4 115.0(4) . . ?
C43 C44 H44A 108.5 . . ?
C43 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
S4 C45 H45A 109.2 . . ?
S4 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 S4 112.0(5) . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
O7 C46 C45 113.2(6) . . ?
O7 C46 H46A 108.9 . . ?
O7 C46 H46B 108.9 . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C7 C47 H47A 108.8 . . ?
C7 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 C7 114.0(6) . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 C47 112.3(7) . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
C48 C49 C50 114.8(7) . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 C49 114.1(8) . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C14 C52 H52A 108.9 . . ?
C14 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 C14 113.2(7) . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C52 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 C52 115.5(8) . . ?
C54 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
C53 C54 H54A 108.3 . . ?
C53 C54 H54B 108.3 . . ?
C53 C54 C55 115.9(9) . . ?
H54A C54 H54B 107.4 . . ?
C55 C54 H54A 108.3 . . ?
C55 C54 H54B 108.3 . . ?
C54 C55 H55A 108.7 . . ?
C54 C55 H55B 108.7 . . ?
C54 C55 C56 114.3(8) . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C21 C57 H57A 108.2 . . ?
C21 C57 H57B 108.2 . . ?
C21 C57 C58 116.6(11) . . ?
H57A C57 H57B 107.3 . . ?
C58 C57 H57A 108.2 . . ?
C58 C57 H57B 108.2 . . ?
C57 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
C57 C58 H58C 107.7 . . ?
C57 C58 H58D 107.7 . . ?
C57 C58 C59 110.0(14) . . ?
C57 C58 C59B 118(3) . . ?
H58A C58 H58B 108.2 . . ?
H58C C58 H58D 107.1 . . ?
C59 C58 H58A 109.7 . . ?
C59 C58 H58B 109.7 . . ?
C59B C58 H58C 107.7 . . ?
C59B C58 H58D 107.7 . . ?
C58 C59 H59A 111.2 . . ?
C58 C59 H59B 111.2 . . ?
H59A C59 H59B 109.1 . . ?
C60 C59 C58 102.9(17) . . ?
C60 C59 H59A 111.2 . . ?
C60 C59 H59B 111.2 . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
C61 C60 C59 109(2) . . ?
C61 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C28 C62 H62A 108.2 . . ?
C28 C62 H62B 108.2 . . ?
H62A C62 H62B 107.3 . . ?
C63 C62 C28 116.4(6) . . ?
C63 C62 H62A 108.2 . . ?
C63 C62 H62B 108.2 . . ?
C62 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 C62 112.8(6) . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C63 C64 H64A 108.4 . . ?
C63 C64 H64B 108.4 . . ?
C63 C64 C65 115.7(7) . . ?
H64A C64 H64B 107.4 . . ?
C65 C64 H64A 108.4 . . ?
C65 C64 H64B 108.4 . . ?
C64 C65 H65A 108.8 . . ?
C64 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 C64 113.9(8) . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O9 C67 O10 131.9(11) . . ?
O9 C67 C68 113.6(9) . . ?
O10 C67 C68 114.6(10) . . ?
F1 C68 F2 108.3(10) . . ?
F1 C68 F3 106.7(9) . . ?
F1 C68 C67 116.5(9) . . ?
F2 C68 F3 105.6(10) . . ?
F2 C68 C67 109.4(8) . . ?
F3 C68 C67 109.8(9) . . ?
O11 C69 C70 115.3(9) . . ?
O12 C69 O11 128.6(11) . . ?
O12 C69 C70 116.1(9) . . ?
F4 C70 F6 107.5(9) . . ?
F4 C70 C69 110.4(10) . . ?
F5 C70 F4 109.1(9) . . ?
F5 C70 F6 106.0(10) . . ?
F5 C70 C69 113.6(9) . . ?
F6 C70 C69 110.0(8) . . ?
O13 C71 O14 130.8(7) . . ?
O13 C71 C72 116.4(6) . . ?
O14 C71 C72 112.7(6) . . ?
F7 C72 C71 110.9(6) . . ?
F8 C72 F7 105.1(7) . . ?
F8 C72 C71 111.5(6) . . ?
F9 C72 F7 107.4(7) . . ?
F9 C72 F8 106.6(6) . . ?
F9 C72 C71 114.8(7) . . ?
O15 C73 O16 131.6(7) . . ?
O15 C73 C74 114.4(6) . . ?
O16 C73 C74 114.0(6) . . ?
F10 C74 F12 99.6(6) . . ?
F10 C74 C73 114.7(6) . . ?
F11 C74 F10 110.8(8) . . ?
F11 C74 F12 103.7(8) . . ?
F11 C74 C73 116.1(6) . . ?
F12 C74 C73 110.1(7) . . ?
O17 C75 C76 115.1(6) . . ?
O18 C75 O17 129.4(7) . . ?
O18 C75 C76 115.5(6) . . ?
F13 C76 F14 105.7(6) . . ?
F13 C76 C75 111.4(6) . . ?
F14 C76 C75 109.8(6) . . ?
F15 C76 F13 109.5(7) . . ?
F15 C76 F14 106.0(6) . . ?
F15 C76 C75 113.9(6) . . ?
C34A S1A Ag2 97.6(2) . . ?
C34A S1A C35A 102.2(3) . . ?
C35A S1A Ag2 107.5(2) . . ?
C37A S2A Ag1 112.0(2) . . ?
C38A S2A Ag1 110.3(3) . . ?
C38A S2A C37A 104.7(4) . . ?
C41A S3A Ag5 98.1(2) . . ?
C41A S3A C42A 101.2(3) . . ?
C42A S3A Ag5 107.1(2) . . ?
C44A S4A Ag5 106.3(2) . 2_867 ?
C44A S4A C45A 103.6(3) . . ?
C45A S4A Ag5 103.3(2) . 2_867 ?
C4A O1A C33A 118.4(5) . . ?
C6A O2A C29A 117.0(6) . . ?
C11A O3A C39A 119.5(5) . . ?
C13A O4A C30A 117.2(6) . . ?
C18A O5A C40A 118.3(5) . . ?
C20A O6A C31A 119.3(6) . . ?
C25A O7A C46A 119.7(6) . . ?
C27A O8A C32A 117.1(6) . . ?
C2A C1A C28A 120.5(7) . . ?
C6A C1A C2A 118.3(6) . . ?
C6A C1A C28A 121.2(7) . . ?
C1A C2A H2A 118.3 . . ?
C3A C2A C1A 123.5(7) . . ?
C3A C2A H2A 118.3 . . ?
C2A C3A C4A 115.8(7) . . ?
C2A C3A C7A 125.6(7) . . ?
C4A C3A C7A 118.6(6) . . ?
O1A C4A C3A 117.0(6) . . ?
O1A C4A C5A 120.3(7) . . ?
C3A C4A C5A 122.7(6) . . ?
C4A C5A H5A 120.6 . . ?
C4A C5A C6A 118.7(7) . . ?
C6A C5A H5A 120.7 . . ?
O2A C6A C5A 122.5(7) . . ?
C1A C6A O2A 116.9(6) . . ?
C1A C6A C5A 120.6(7) . . ?
C3A C7A H7A 106.6 . . ?
C3A C7A C8A 110.6(5) . . ?
C3A C7A C47A 115.3(6) . . ?
C8A C7A H7A 106.6 . . ?
C47A C7A H7A 106.6 . . ?
C47A C7A C8A 110.5(6) . . ?
C9A C8A C7A 122.9(6) . . ?
C9A C8A C13A 117.6(6) . . ?
C13A C8A C7A 119.4(5) . . ?
C8A C9A H9A 118.2 . . ?
C8A C9A C10A 123.5(6) . . ?
C10A C9A H9A 118.2 . . ?
C9A C10A C14A 122.6(6) . . ?
C11A C10A C9A 116.8(6) . . ?
C11A C10A C14A 120.4(6) . . ?
O3A C11A C10A 116.2(5) . . ?
O3A C11A C12A 122.0(6) . . ?
C12A C11A C10A 121.6(6) . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 119.9(6) . . ?
C13A C12A H12A 120.0 . . ?
O4A C13A C8A 116.6(6) . . ?
O4A C13A C12A 123.0(6) . . ?
C12A C13A C8A 120.4(6) . . ?
C10A C14A H14A 106.5 . . ?
C10A C14A C52A 112.5(7) . . ?
C15A C14A C10A 114.0(5) . . ?
C15A C14A H14A 106.5 . . ?
C15A C14A C52A 110.4(6) . . ?
C52A C14A H14A 106.5 . . ?
C16A C15A C14A 120.2(8) . . ?
C20A C15A C14A 121.3(7) . . ?
C20A C15A C16A 118.6(6) . . ?
C15A C16A H16A 118.2 . . ?
C17A C16A C15A 123.5(8) . . ?
C17A C16A H16A 118.2 . . ?
C16A C17A C18A 115.9(7) . . ?
C16A C17A C21A 124.9(7) . . ?
C18A C17A C21A 119.2(6) . . ?
O5A C18A C17A 114.1(6) . . ?
O5A C18A C19A 122.7(7) . . ?
C19A C18A C17A 123.1(6) . . ?
C18A C19A H19A 120.7 . . ?
C18A C19A C20A 118.6(8) . . ?
C20A C19A H19A 120.7 . . ?
O6A C20A C15A 117.9(6) . . ?
O6A C20A C19A 122.1(8) . . ?
C15A C20A C19A 120.0(7) . . ?
C17A C21A H21A 106.7 . . ?
C17A C21A C57A 113.3(6) . . ?
C22A C21A C17A 110.6(6) . . ?
C22A C21A H21A 106.7 . . ?
C22A C21A C57A 112.4(6) . . ?
C57A C21A H21A 106.7 . . ?
C23A C22A C21A 121.8(6) . . ?
C27A C22A C21A 121.2(6) . . ?
C27A C22A C23A 116.9(6) . . ?
C22A C23A H23A 118.1 . . ?
C24A C23A C22A 123.8(6) . . ?
C24A C23A H23A 118.1 . . ?
C23A C24A C25A 116.6(6) . . ?
C23A C24A C28A 123.0(6) . . ?
C25A C24A C28A 120.2(6) . . ?
C24A C25A O7A 115.7(6) . . ?
C26A C25A O7A 122.1(6) . . ?
C26A C25A C24A 122.1(6) . . ?
C25A C26A H26A 120.6 . . ?
C25A C26A C27A 118.9(6) . . ?
C27A C26A H26A 120.6 . . ?
O8A C27A C22A 116.1(6) . . ?
O8A C27A C26A 122.3(6) . . ?
C22A C27A C26A 121.6(6) . . ?
C1A C28A C24A 112.6(5) . . ?
C1A C28A H28A 107.4 . . ?
C1A C28A C62A 111.6(6) . . ?
C24A C28A H28A 107.4 . . ?
C24A C28A C62A 110.0(6) . . ?
C62A C28A H28A 107.4 . . ?
O2A C29A H29D 109.5 . . ?
O2A C29A H29E 109.5 . . ?
O2A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
O4A C30A H30D 109.5 . . ?
O4A C30A H30E 109.5 . . ?
O4A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
O6A C31A H31D 109.5 . . ?
O6A C31A H31E 109.5 . . ?
O6A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O8A C32A H32D 109.5 . . ?
O8A C32A H32E 109.5 . . ?
O8A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O1A C33A H33C 110.9 . . ?
O1A C33A H33D 110.9 . . ?
O1A C33A C34A 104.2(6) . . ?
H33C C33A H33D 108.9 . . ?
C34A C33A H33C 110.9 . . ?
C34A C33A H33D 110.9 . . ?
S1A C34A H34E 109.1 . . ?
S1A C34A H34F 109.1 . . ?
C33A C34A S1A 112.6(5) . . ?
C33A C34A H34E 109.1 . . ?
C33A C34A H34F 109.1 . . ?
H34E C34A H34F 107.8 . . ?
S1A C35A H35C 109.0 . . ?
S1A C35A H35D 109.0 . . ?
H35C C35A H35D 107.8 . . ?
C36A C35A S1A 113.1(4) . . ?
C36A C35A H35C 109.0 . . ?
C36A C35A H35D 109.0 . . ?
C35A C36A H36C 109.2 . . ?
C35A C36A H36D 109.2 . . ?
C35A C36A C37A 112.0(5) . . ?
H36C C36A H36D 107.9 . . ?
C37A C36A H36C 109.2 . . ?
C37A C36A H36D 109.2 . . ?
S2A C37A H37C 108.3 . . ?
S2A C37A H37D 108.3 . . ?
C36A C37A S2A 116.1(5) . . ?
C36A C37A H37C 108.3 . . ?
C36A C37A H37D 108.3 . . ?
H37C C37A H37D 107.4 . . ?
S2A C38A H38C 107.5 . . ?
S2A C38A H38D 107.5 . . ?
H38C C38A H38D 107.0 . . ?
C39A C38A S2A 119.2(6) . . ?
C39A C38A H38C 107.5 . . ?
C39A C38A H38D 107.5 . . ?
O3A C39A C38A 107.1(6) . . ?
O3A C39A H39C 110.3 . . ?
O3A C39A H39D 110.3 . . ?
C38A C39A H39C 110.3 . . ?
C38A C39A H39D 110.3 . . ?
H39C C39A H39D 108.6 . . ?
O5A C40A H40C 110.9 . . ?
O5A C40A H40D 110.9 . . ?
O5A C40A C41A 104.3(6) . . ?
H40C C40A H40D 108.9 . . ?
C41A C40A H40C 110.9 . . ?
C41A C40A H40D 110.9 . . ?
S3A C41A H41C 109.1 . . ?
S3A C41A H41D 109.1 . . ?
C40A C41A S3A 112.3(5) . . ?
C40A C41A H41C 109.1 . . ?
C40A C41A H41D 109.1 . . ?
H41C C41A H41D 107.9 . . ?
S3A C42A H42C 109.1 . . ?
S3A C42A H42D 109.1 . . ?
H42C C42A H42D 107.9 . . ?
C43A C42A S3A 112.3(4) . . ?
C43A C42A H42C 109.1 . . ?
C43A C42A H42D 109.1 . . ?
C42A C43A H43C 109.1 . . ?
C42A C43A H43D 109.1 . . ?
H43C C43A H43D 107.8 . . ?
C44A C43A C42A 112.6(5) . . ?
C44A C43A H43C 109.1 . . ?
C44A C43A H43D 109.1 . . ?
S4A C44A H44C 109.1 . . ?
S4A C44A H44D 109.1 . . ?
C43A C44A S4A 112.7(4) . . ?
C43A C44A H44C 109.1 . . ?
C43A C44A H44D 109.1 . . ?
H44C C44A H44D 107.8 . . ?
S4A C45A H45C 108.8 . . ?
S4A C45A H45D 108.8 . . ?
H45C C45A H45D 107.7 . . ?
C46A C45A S4A 113.7(5) . . ?
C46A C45A H45C 108.8 . . ?
C46A C45A H45D 108.8 . . ?
O7A C46A C45A 112.7(7) . . ?
O7A C46A H46C 109.0 . . ?
O7A C46A H46D 109.0 . . ?
C45A C46A H46C 109.0 . . ?
C45A C46A H46D 109.0 . . ?
H46C C46A H46D 107.8 . . ?
C7A C47A H47C 108.6 . . ?
C7A C47A H47D 108.6 . . ?
H47C C47A H47D 107.5 . . ?
C48A C47A C7A 114.8(6) . . ?
C48A C47A H47C 108.6 . . ?
C48A C47A H47D 108.6 . . ?
C47A C48A H48C 108.7 . . ?
C47A C48A H48D 108.7 . . ?
H48C C48A H48D 107.6 . . ?
C49A C48A C47A 114.4(6) . . ?
C49A C48A H48C 108.7 . . ?
C49A C48A H48D 108.7 . . ?
C48A C49A H49C 108.7 . . ?
C48A C49A H49D 108.7 . . ?
C48A C49A C50A 114.2(7) . . ?
H49C C49A H49D 107.6 . . ?
C50A C49A H49C 108.7 . . ?
C50A C49A H49D 108.7 . . ?
C49A C50A H50C 109.0 . . ?
C49A C50A H50D 109.0 . . ?
H50C C50A H50D 107.8 . . ?
C51A C50A C49A 112.8(7) . . ?
C51A C50A H50C 109.0 . . ?
C51A C50A H50D 109.0 . . ?
C50A C51A H51D 109.5 . . ?
C50A C51A H51E 109.5 . . ?
C50A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C14A C52A H52C 110.2 . . ?
C14A C52A H52D 110.2 . . ?
C14A C52A C53A 107.5(9) . . ?
H52C C52A H52D 108.5 . . ?
C53A C52A H52C 110.2 . . ?
C53A C52A H52D 110.2 . . ?
C52A C53A H53C 109.1 . . ?
C52A C53A H53D 109.1 . . ?
H53C C53A H53D 107.9 . . ?
C54A C53A C52A 112.3(11) . . ?
C54A C53A H53C 109.1 . . ?
C54A C53A H53D 109.1 . . ?
C53A C54A H54C 110.4 . . ?
C53A C54A H54D 110.4 . . ?
C53A C54A H54E 105.8 . . ?
C53A C54A H54F 105.8 . . ?
C53A C54A C55A 106.8(12) . . ?
C53A C54A C55B 126(3) . . ?
H54C C54A H54D 108.6 . . ?
H54E C54A H54F 106.2 . . ?
C55A C54A H54C 110.4 . . ?
C55A C54A H54D 110.4 . . ?
C55B C54A H54E 105.8 . . ?
C55B C54A H54F 105.8 . . ?
C54A C55A H55C 110.3 . . ?
C54A C55A H55D 110.3 . . ?
H55C C55A H55D 108.6 . . ?
C56A C55A C54A 106.9(14) . . ?
C56A C55A H55C 110.3 . . ?
C56A C55A H55D 110.3 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
H56G C56A H56H 109.5 . . ?
H56G C56A H56I 109.5 . . ?
H56H C56A H56I 109.5 . . ?
C55B C56A H56G 109.5 . . ?
C55B C56A H56H 109.5 . . ?
C55B C56A H56I 109.5 . . ?
C21A C57A H57C 109.9 . . ?
C21A C57A H57D 109.9 . . ?
H57C C57A H57D 108.3 . . ?
C58A C57A C21A 108.8(7) . . ?
C58A C57A H57C 109.9 . . ?
C58A C57A H57D 109.9 . . ?
C57A C58A H58E 109.6 . . ?
C57A C58A H58F 109.6 . . ?
C57A C58A C59A 110.3(9) . . ?
H58E C58A H58F 108.1 . . ?
C59A C58A H58E 109.6 . . ?
C59A C58A H58F 109.6 . . ?
C58A C59A H59C 108.9 . . ?
C58A C59A H59D 108.9 . . ?
C58A C59A C60A 113.6(11) . . ?
H59C C59A H59D 107.7 . . ?
C60A C59A H59C 108.9 . . ?
C60A C59A H59D 108.9 . . ?
C59A C60A H60C 109.1 . . ?
C59A C60A H60D 109.1 . . ?
H60C C60A H60D 107.9 . . ?
C61A C60A C59A 112.4(11) . . ?
C61A C60A H60C 109.1 . . ?
C61A C60A H60D 109.1 . . ?
C60A C61A H61D 109.5 . . ?
C60A C61A H61E 109.5 . . ?
C60A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C28A C62A H62C 109.2 . . ?
C28A C62A H62D 109.2 . . ?
C28A C62A C63A 112.2(8) . . ?
H62C C62A H62D 107.9 . . ?
C63A C62A H62C 109.2 . . ?
C63A C62A H62D 109.2 . . ?
C62A C63A H63C 108.1 . . ?
C62A C63A H63D 108.1 . . ?
H63C C63A H63D 107.3 . . ?
C64A C63A C62A 116.7(8) . . ?
C64A C63A H63C 108.1 . . ?
C64A C63A H63D 108.1 . . ?
C63A C64A H64C 108.5 . . ?
C63A C64A H64D 108.5 . . ?
H64C C64A H64D 107.5 . . ?
C65A C64A C63A 115.1(11) . . ?
C65A C64A H64C 108.5 . . ?
C65A C64A H64D 108.5 . . ?
C64A C65A H65C 110.1 . . ?
C64A C65A H65D 110.1 . . ?
C64A C65A H65E 108.1 . . ?
C64A C65A H65F 108.1 . . ?
C64A C65A C66A 108(2) . . ?
C64A C65A C66B 117(5) . . ?
H65C C65A H65D 108.4 . . ?
H65E C65A H65F 107.3 . . ?
C66A C65A H65C 110.1 . . ?
C66A C65A H65D 110.1 . . ?
C66B C65A H65E 108.1 . . ?
C66B C65A H65F 108.1 . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
O1 C33B C34 118.3(15) . . ?
O1 C33B H33E 107.7 . . ?
O1 C33B H33F 107.7 . . ?
C34 C33B H33E 107.7 . . ?
C34 C33B H33F 107.7 . . ?
H33E C33B H33F 107.1 . . ?
C54A C55B C56A 107.7(18) . . ?
C54A C55B H55E 110.2 . . ?
C54A C55B H55F 110.2 . . ?
C56A C55B H55E 110.2 . . ?
C56A C55B H55F 110.2 . . ?
H55E C55B H55F 108.5 . . ?
C58 C59B H59E 95.2 . . ?
C58 C59B H59F 95.2 . . ?
H59E C59B H59F 103.2 . . ?
C60B C59B C58 163(6) . . ?
C60B C59B H59E 95.2 . . ?
C60B C59B H59F 95.2 . . ?
C59B C60B H60E 110.0 . . ?
C59B C60B H60F 110.0 . . ?
C59B C60B C61B 108(4) . . ?
H60E C60B H60F 108.4 . . ?
C61B C60B H60E 110.0 . . ?
C61B C60B H60F 110.0 . . ?
C60B C61B H61G 109.5 . . ?
C60B C61B H61H 109.5 . . ?
C60B C61B H61I 109.5 . . ?
H61G C61B H61H 109.5 . . ?
H61G C61B H61I 109.5 . . ?
H61H C61B H61I 109.5 . . ?
C65A C66B H66G 109.5 . . ?
C65A C66B H66H 109.5 . . ?
C65A C66B H66I 109.5 . . ?
H66G C66B H66H 109.5 . . ?
H66G C66B H66I 109.5 . . ?
H66H C66B H66I 109.5 . . ?
C107 O106 H106 109.5 . . ?
O106 C107 H10A 110.1 . . ?
O106 C107 H10B 110.1 . . ?
O106 C107 C108 107.9(13) . . ?
H10A C107 H10B 108.4 . . ?
C108 C107 H10A 110.1 . . ?
C108 C107 H10B 110.1 . . ?
C107 C108 H10C 109.5 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10C C108 H10D 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C116 O117 H117 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C116 C115 H11A 109.5 . . ?
C116 C115 H11B 109.5 . . ?
C116 C115 H11C 109.5 . . ?
O117 C116 C115 111(2) . . ?
O117 C116 H11D 109.4 . . ?
O117 C116 H11E 109.4 . . ?
C115 C116 H11D 109.4 . . ?
C115 C116 H11E 109.4 . . ?
H11D C116 H11E 108.0 . . ?
C110 O109 H109 109.5 . . ?
O109 C110 H11F 108.2 . . ?
O109 C110 H11G 108.2 . . ?
H11F C110 H11G 107.4 . . ?
C111 C110 O109 116.2(17) . . ?
C111 C110 H11F 108.2 . . ?
C111 C110 H11G 108.2 . . ?
C110 C111 H11H 109.5 . . ?
C110 C111 H11I 109.5 . . ?
C110 C111 H11J 109.5 . . ?
H11H C111 H11I 109.5 . . ?
H11H C111 H11J 109.5 . . ?
H11I C111 H11J 109.5 . . ?
C113 O112 H112 109.5 . . ?
O112 C113 H11K 111.0 . . ?
O112 C113 H11L 111.0 . . ?
O112 C113 C114 104.0(16) . . ?
H11K C113 H11L 109.0 . . ?
C114 C113 H11K 111.0 . . ?
C114 C113 H11L 111.0 . . ?
C113 C114 H11M 109.5 . . ?
C113 C114 H11N 109.5 . . ?
C113 C114 H11O 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C101 O100 H100 109.5 . . ?
O100 C101 H10F 111.4 . . ?
O100 C101 H10G 111.4 . . ?
O100 C101 C102 102.0(15) . . ?
H10F C101 H10G 109.2 . . ?
C102 C101 H10F 111.4 . . ?
C102 C101 H10G 111.4 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
C101 C102 H10J 109.5 . . ?
H10H C102 H10I 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
C104 O103 H103 109.5 . . ?
O103 C104 H10K 109.9 . . ?
O103 C104 H10L 109.9 . . ?
O103 C104 C105 108.7(18) . . ?
H10K C104 H10L 108.3 . . ?
C105 C104 H10K 109.9 . . ?
C105 C104 H10L 109.9 . . ?
C104 C105 H10M 109.5 . . ?
C104 C105 H10N 109.5 . . ?
C104 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C36 H36A O11 0.97 2.41 3.083(11) 126.4 .
C41 H41A O13 0.97 2.36 3.143(9) 137.9 1_455
C44 H44A O7 0.97 2.48 3.086(10) 120.2 .
C34A H34F O18 0.97 2.35 3.199(8) 145.3 1_455
C52A H52D O3A 0.97 2.34 2.948(9) 120.1 .
C62A H62D O7A 0.97 2.39 3.008(9) 121.0 .
O106 H106 O109 0.82 2.15 2.97(2) 175.4 .
O117 H117 O119 0.82 1.81 2.45(7) 134.2 2_676
C116 H11D O118 0.97 2.28 3.08(8) 140.1 .
O109 H109 O10 0.82 2.27 2.847(12) 127.5 2_666
O112 H112 O9 0.82 2.10 2.849(15) 152.5 .
O100 H100 O106 0.82 1.86 2.67(2) 165.9 .
O103 H103 O100 0.82 2.02 2.79(3) 158.6 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S1 C34 C33 -150.4(6) . . . . ?
Ag1 S1 C34 C33B 165.5(11) . . . . ?
Ag1 S1 C35 C36 -70.4(5) . . . . ?
Ag1 O9 C67 O10 9.8(12) . . . . ?
Ag1 O9 C67 C68 -171.0(6) . . . . ?
Ag1 O11 C69 O12 -113.0(10) . . . . ?
Ag1 O11 C69 C70 66.2(10) . . . . ?
Ag1 S2A C37A C36A -34.6(6) . . . . ?
Ag1 S2A C38A C39A 76.6(6) . . . . ?
Ag2 S2 C37 C36 60.1(6) . . . . ?
Ag2 S2 C38 C39 164.9(4) . . . . ?
Ag2 O12 C69 O11 -7.5(12) . . . . ?
Ag2 O12 C69 C70 173.3(6) . . . . ?
Ag2 O18 C75 O17 47.5(15) 1_655 . . . ?
Ag2 O18 C75 C76 -132.3(8) 1_655 . . . ?
Ag2 S1A C34A C33A 161.2(5) . . . . ?
Ag2 S1A C35A C36A 0.7(6) . . . . ?
Ag3 S3 C41 C40 -166.4(5) 1_455 . . . ?
Ag3 S3 C42 C43 -14.1(8) 1_455 . . . ?
Ag3 S4 C44 C43 62.2(6) 2_556 . . . ?
Ag3 S4 C45 C46 166.4(4) 2_556 . . . ?
Ag3 O13 C71 O14 -11.4(16) . . . . ?
Ag3 O13 C71 C72 167.6(7) . . . . ?
Ag3 O15 C73 O16 -2.4(13) . . . . ?
Ag3 O15 C73 C74 174.7(5) . . . . ?
Ag4 S1 C34 C33 81.0(6) . . . . ?
Ag4 S1 C34 C33B 37.0(12) . . . . ?
Ag4 S1 C35 C36 56.1(5) . . . . ?
Ag4 O4 C13 C8 85.7(6) . . . . ?
Ag4 O4 C13 C12 -90.6(7) . . . . ?
Ag4 O14 C71 O13 13.5(12) . . . . ?
Ag4 O14 C71 C72 -165.6(5) . . . . ?
Ag4 O16 C73 O15 -26.5(15) . . . . ?
Ag4 O16 C73 C74 156.4(6) . . . . ?
Ag5 O17 C75 O18 21.5(10) . . . . ?
Ag5 O17 C75 C76 -158.7(5) . . . . ?
Ag5 S3A C41A C40A 165.4(4) . . . . ?
Ag5 S3A C42A C43A 19.7(6) . . . . ?
Ag5 S4A C44A C43A -53.1(6) 2_867 . . . ?
Ag5 S4A C45A C46A -177.3(5) 2_867 . . . ?
S1 C34 C33B O1 47(3) . . . . ?
S1 C35 C36 C37 168.5(5) . . . . ?
S2 C38 C39 O3 55.1(7) . . . . ?
S3 C42 C43 C44 -173.3(6) . . . . ?
S4 C45 C46 O7 51.5(7) . . . . ?
O1 C4 C5 C6 175.0(6) . . . . ?
O1 C33 C34 S1 -45.7(9) . . . . ?
O3 C11 C12 C13 -173.8(7) . . . . ?
O5 C18 C19 C20 171.3(7) . . . . ?
O5 C40 C41 S3 175.4(5) . . . . ?
O7 C25 C26 C27 176.8(7) . . . . ?
O9 C67 C68 F1 8.7(13) . . . . ?
O9 C67 C68 F2 131.9(10) . . . . ?
O9 C67 C68 F3 -112.7(9) . . . . ?
O10 C67 C68 F1 -172.1(9) . . . . ?
O10 C67 C68 F2 -48.9(12) . . . . ?
O10 C67 C68 F3 66.6(11) . . . . ?
O11 C69 C70 F4 59.5(11) . . . . ?
O11 C69 C70 F5 -177.6(8) . . . . ?
O11 C69 C70 F6 -59.0(11) . . . . ?
O12 C69 C70 F4 -121.3(10) . . . . ?
O12 C69 C70 F5 1.7(12) . . . . ?
O12 C69 C70 F6 120.3(9) . . . . ?
O13 C71 C72 F7 -118.0(8) . . . . ?
O13 C71 C72 F8 125.2(8) . . . . ?
O13 C71 C72 F9 3.9(11) . . . . ?
O14 C71 C72 F7 61.2(9) . . . . ?
O14 C71 C72 F8 -55.6(9) . . . . ?
O14 C71 C72 F9 -176.9(7) . . . . ?
O15 C73 C74 F10 32.5(11) . . . . ?
O15 C73 C74 F11 163.8(9) . . . . ?
O15 C73 C74 F12 -78.8(9) . . . . ?
O16 C73 C74 F10 -149.9(7) . . . . ?
O16 C73 C74 F11 -18.6(13) . . . . ?
O16 C73 C74 F12 98.8(8) . . . . ?
O17 C75 C76 F13 -68.7(9) . . . . ?
O17 C75 C76 F14 48.1(9) . . . . ?
O17 C75 C76 F15 166.9(7) . . . . ?
O18 C75 C76 F13 111.2(7) . . . . ?
O18 C75 C76 F14 -132.1(7) . . . . ?
O18 C75 C76 F15 -13.3(10) . . . . ?
C1 C2 C3 C4 1.7(9) . . . . ?
C1 C2 C3 C7 -176.0(5) . . . . ?
C1 C28 C62 C63 -64.6(8) . . . . ?
C2 C1 C6 O2 179.0(5) . . . . ?
C2 C1 C6 C5 0.2(9) . . . . ?
C2 C1 C28 C24 99.2(7) . . . . ?
C2 C1 C28 C62 -24.3(9) . . . . ?
C2 C3 C4 O1 -177.1(5) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C2 C3 C7 C8 -105.3(7) . . . . ?
C2 C3 C7 C47 19.9(8) . . . . ?
C3 C4 C5 C6 -2.9(9) . . . . ?
C3 C7 C8 C9 21.6(10) . . . . ?
C3 C7 C8 C13 -161.0(6) . . . . ?
C3 C7 C47 C48 73.0(7) . . . . ?
C4 O1 C33 C34 -165.9(6) . . . . ?
C4 O1 C33B C34 151.0(14) . . . . ?
C4 C3 C7 C8 77.1(7) . . . . ?
C4 C3 C7 C47 -157.6(5) . . . . ?
C4 C5 C6 O2 -176.4(6) . . . . ?
C4 C5 C6 C1 2.3(10) . . . . ?
C6 C1 C2 C3 -2.2(9) . . . . ?
C6 C1 C28 C24 -81.5(8) . . . . ?
C6 C1 C28 C62 155.1(6) . . . . ?
C7 C3 C4 O1 0.6(8) . . . . ?
C7 C3 C4 C5 178.6(6) . . . . ?
C7 C8 C9 C10 179.1(7) . . . . ?
C7 C8 C13 O4 4.6(10) . . . . ?
C7 C8 C13 C12 -179.1(7) . . . . ?
C7 C47 C48 C49 -179.2(6) . . . . ?
C8 C7 C47 C48 -158.3(5) . . . . ?
C8 C9 C10 C11 1.0(11) . . . . ?
C8 C9 C10 C14 -178.9(7) . . . . ?
C9 C8 C13 O4 -177.8(6) . . . . ?
C9 C8 C13 C12 -1.6(11) . . . . ?
C9 C10 C11 O3 174.1(7) . . . . ?
C9 C10 C11 C12 -4.0(12) . . . . ?
C9 C10 C14 C15 -10.7(10) . . . . ?
C9 C10 C14 C52 116.9(8) . . . . ?
C10 C11 C12 C13 4.1(12) . . . . ?
C10 C14 C15 C16 93.7(8) . . . . ?
C10 C14 C15 C20 -87.0(8) . . . . ?
C10 C14 C52 C53 164.4(6) . . . . ?
C11 O3 C39 C38 72.7(9) . . . . ?
C11 C10 C14 C15 169.4(7) . . . . ?
C11 C10 C14 C52 -63.0(8) . . . . ?
C11 C12 C13 O4 174.8(7) . . . . ?
C11 C12 C13 C8 -1.2(11) . . . . ?
C13 C8 C9 C10 1.7(11) . . . . ?
C14 C10 C11 O3 -6.0(11) . . . . ?
C14 C10 C11 C12 175.9(7) . . . . ?
C14 C15 C16 C17 175.9(6) . . . . ?
C14 C15 C20 O6 3.1(9) . . . . ?
C14 C15 C20 C19 -174.7(6) . . . . ?
C14 C52 C53 C54 171.5(6) . . . . ?
C15 C14 C52 C53 -67.4(7) . . . . ?
C15 C16 C17 C18 -1.8(10) . . . . ?
C15 C16 C17 C21 179.9(6) . . . . ?
C16 C15 C20 O6 -177.6(6) . . . . ?
C16 C15 C20 C19 4.6(9) . . . . ?
C16 C17 C18 O5 -170.6(6) . . . . ?
C16 C17 C18 C19 6.0(11) . . . . ?
C16 C17 C21 C22 -116.2(9) . . . . ?
C16 C17 C21 C57 10.8(11) . . . . ?
C17 C18 C19 C20 -4.9(12) . . . . ?
C17 C21 C22 C23 36.1(12) . . . . ?
C17 C21 C22 C27 -148.8(8) . . . . ?
C17 C21 C57 C58 70.6(10) . . . . ?
C18 O5 C40 C41 154.4(7) . . . . ?
C18 C17 C21 C22 65.6(9) . . . . ?
C18 C17 C21 C57 -167.3(8) . . . . ?
C18 C19 C20 O6 -178.4(7) . . . . ?
C18 C19 C20 C15 -0.8(11) . . . . ?
C20 C15 C16 C17 -3.4(10) . . . . ?
C21 C17 C18 O5 7.8(10) . . . . ?
C21 C17 C18 C19 -175.7(7) . . . . ?
C21 C22 C23 C24 175.1(8) . . . . ?
C21 C22 C27 O8 2.8(13) . . . . ?
C21 C22 C27 C26 -177.9(8) . . . . ?
C21 C57 C58 C59 -177.6(15) . . . . ?
C21 C57 C58 C59B -164(3) . . . . ?
C22 C21 C57 C58 -162.6(7) . . . . ?
C22 C23 C24 C25 1.8(12) . . . . ?
C22 C23 C24 C28 -171.8(8) . . . . ?
C23 C22 C27 O8 178.1(8) . . . . ?
C23 C22 C27 C26 -2.6(13) . . . . ?
C23 C24 C25 O7 -179.5(7) . . . . ?
C23 C24 C25 C26 -0.9(12) . . . . ?
C23 C24 C28 C1 -30.7(10) . . . . ?
C23 C24 C28 C62 96.1(8) . . . . ?
C24 C25 C26 C27 -1.7(12) . . . . ?
C24 C28 C62 C63 169.8(5) . . . . ?
C25 O7 C46 C45 92.4(8) . . . . ?
C25 C24 C28 C1 155.8(7) . . . . ?
C25 C24 C28 C62 -77.3(8) . . . . ?
C25 C26 C27 O8 -177.2(8) . . . . ?
C25 C26 C27 C22 3.5(13) . . . . ?
C27 C22 C23 C24 -0.1(13) . . . . ?
C28 C1 C2 C3 177.1(6) . . . . ?
C28 C1 C6 O2 -0.4(9) . . . . ?
C28 C1 C6 C5 -179.2(6) . . . . ?
C28 C24 C25 O7 -5.6(10) . . . . ?
C28 C24 C25 C26 173.0(7) . . . . ?
C28 C62 C63 C64 172.9(6) . . . . ?
C29 O2 C6 C1 -174.6(6) . . . . ?
C29 O2 C6 C5 4.1(9) . . . . ?
C30 O4 C13 C8 -140.5(7) . . . . ?
C30 O4 C13 C12 43.2(9) . . . . ?
C31 O6 C20 C15 165.6(6) . . . . ?
C31 O6 C20 C19 -16.8(10) . . . . ?
C32 O8 C27 C22 -176.9(8) . . . . ?
C32 O8 C27 C26 3.8(13) . . . . ?
C33 O1 C4 C3 -179.6(6) . . . . ?
C33 O1 C4 C5 2.4(10) . . . . ?
C34 S1 C35 C36 179.3(5) . . . . ?
C35 S1 C34 C33 -40.3(7) . . . . ?
C35 S1 C34 C33B -84.3(12) . . . . ?
C35 C36 C37 S2 -172.9(5) . . . . ?
C37 S2 C38 C39 -84.3(5) . . . . ?
C38 S2 C37 C36 -52.0(6) . . . . ?
C39 O3 C11 C10 -176.1(7) . . . . ?
C39 O3 C11 C12 2.0(11) . . . . ?
C40 O5 C18 C17 -145.8(8) . . . . ?
C40 O5 C18 C19 37.8(11) . . . . ?
C41 S3 C42 C43 87.7(7) . . . . ?
C42 S3 C41 C40 83.5(6) . . . . ?
C42 C43 C44 S4 -170.6(6) . . . . ?
C44 S4 C45 C46 -82.1(5) . . . . ?
C45 S4 C44 C43 -52.1(6) . . . . ?
C46 O7 C25 C24 168.0(7) . . . . ?
C46 O7 C25 C26 -10.6(11) . . . . ?
C47 C7 C8 C9 -107.1(7) . . . . ?
C47 C7 C8 C13 70.2(7) . . . . ?
C47 C48 C49 C50 -60.8(9) . . . . ?
C48 C49 C50 C51 -173.3(8) . . . . ?
C52 C14 C15 C16 -34.5(8) . . . . ?
C52 C14 C15 C20 144.8(6) . . . . ?
C52 C53 C54 C55 176.6(8) . . . . ?
C53 C54 C55 C56 -73.0(13) . . . . ?
C57 C21 C22 C23 -93.9(10) . . . . ?
C57 C21 C22 C27 81.3(10) . . . . ?
C57 C58 C59 C60 -168.3(16) . . . . ?
C57 C58 C59B C60B -179(17) . . . . ?
C58 C59 C60 C61 163(3) . . . . ?
C58 C59B C60B C61B 64(19) . . . . ?
C62 C63 C64 C65 178.5(6) . . . . ?
C63 C64 C65 C66 177.6(7) . . . . ?
S1A C35A C36A C37A -175.4(5) . . . . ?
S2A C38A C39A O3A 75.8(7) . . . . ?
S3A C42A C43A C44A -177.7(5) . . . . ?
S4A C45A C46A O7A -63.3(7) . . . . ?
O1A C4A C5A C6A -174.0(6) . . . . ?
O1A C33A C34A S1A -170.4(5) . . . . ?
O3A C11A C12A C13A 174.3(7) . . . . ?
O5A C18A C19A C20A -174.3(6) . . . . ?
O5A C40A C41A S3A -176.6(4) . . . . ?
O7A C25A C26A C27A 175.6(7) . . . . ?
C1A C2A C3A C4A 2.0(9) . . . . ?
C1A C2A C3A C7A -177.3(6) . . . . ?
C1A C28A C62A C63A 57.6(9) . . . . ?
C2A C1A C6A O2A 176.3(6) . . . . ?
C2A C1A C6A C5A -4.5(10) . . . . ?
C2A C1A C28A C24A -87.1(8) . . . . ?
C2A C1A C28A C62A 37.3(9) . . . . ?
C2A C3A C4A O1A 173.0(5) . . . . ?
C2A C3A C4A C5A -6.6(9) . . . . ?
C2A C3A C7A C8A 117.9(7) . . . . ?
C2A C3A C7A C47A -8.4(9) . . . . ?
C3A C4A C5A C6A 5.6(10) . . . . ?
C3A C7A C8A C9A -26.3(10) . . . . ?
C3A C7A C8A C13A 150.9(7) . . . . ?
C3A C7A C47A C48A -72.6(8) . . . . ?
C4A O1A C33A C34A -150.8(6) . . . . ?
C4A C3A C7A C8A -61.4(8) . . . . ?
C4A C3A C7A C47A 172.2(5) . . . . ?
C4A C5A C6A O2A 179.4(6) . . . . ?
C4A C5A C6A C1A 0.3(10) . . . . ?
C6A C1A C2A C3A 3.4(10) . . . . ?
C6A C1A C28A C24A 92.8(8) . . . . ?
C6A C1A C28A C62A -142.9(7) . . . . ?
C7A C3A C4A O1A -7.6(8) . . . . ?
C7A C3A C4A C5A 172.8(6) . . . . ?
C7A C8A C9A C10A 176.7(7) . . . . ?
C7A C8A C13A O4A 1.2(10) . . . . ?
C7A C8A C13A C12A -177.1(7) . . . . ?
C7A C47A C48A C49A -178.4(7) . . . . ?
C8A C7A C47A C48A 161.0(6) . . . . ?
C8A C9A C10A C11A -0.4(11) . . . . ?
C8A C9A C10A C14A -175.9(7) . . . . ?
C9A C8A C13A O4A 178.5(6) . . . . ?
C9A C8A C13A C12A 0.2(11) . . . . ?
C9A C10A C11A O3A -174.8(7) . . . . ?
C9A C10A C11A C12A 1.6(11) . . . . ?
C9A C10A C14A C15A 4.1(11) . . . . ?
C9A C10A C14A C52A -122.6(8) . . . . ?
C10A C11A C12A C13A -1.9(12) . . . . ?
C10A C14A C15A C16A -81.7(9) . . . . ?
C10A C14A C15A C20A 99.5(8) . . . . ?
C10A C14A C52A C53A -158.5(8) . . . . ?
C11A O3A C39A C38A 176.1(6) . . . . ?
C11A C10A C14A C15A -171.2(7) . . . . ?
C11A C10A C14A C52A 62.1(9) . . . . ?
C11A C12A C13A O4A -177.2(7) . . . . ?
C11A C12A C13A C8A 1.0(11) . . . . ?
C13A C8A C9A C10A -0.5(11) . . . . ?
C14A C10A C11A O3A 0.7(11) . . . . ?
C14A C10A C11A C12A 177.2(7) . . . . ?
C14A C15A C16A C17A -175.7(6) . . . . ?
C14A C15A C20A O6A -3.9(9) . . . . ?
C14A C15A C20A C19A 174.8(6) . . . . ?
C14A C52A C53A C54A 173.2(11) . . . . ?
C15A C14A C52A C53A 73.0(9) . . . . ?
C15A C16A C17A C18A 1.2(9) . . . . ?
C15A C16A C17A C21A -179.8(6) . . . . ?
C16A C15A C20A O6A 177.3(6) . . . . ?
C16A C15A C20A C19A -4.0(9) . . . . ?
C16A C17A C18A O5A 173.6(5) . . . . ?
C16A C17A C18A C19A -5.0(9) . . . . ?
C16A C17A C21A C22A 119.1(7) . . . . ?
C16A C17A C21A C57A -8.2(9) . . . . ?
C17A C18A C19A C20A 4.2(10) . . . . ?
C17A C21A C22A C23A -32.1(10) . . . . ?
C17A C21A C22A C27A 146.8(7) . . . . ?
C17A C21A C57A C58A -73.4(8) . . . . ?
C18A O5A C40A C41A -163.5(5) . . . . ?
C18A C17A C21A C22A -62.0(7) . . . . ?
C18A C17A C21A C57A 170.7(6) . . . . ?
C18A C19A C20A O6A 179.2(6) . . . . ?
C18A C19A C20A C15A 0.5(9) . . . . ?
C20A C15A C16A C17A 3.2(9) . . . . ?
C21A C17A C18A O5A -5.4(8) . . . . ?
C21A C17A C18A C19A 176.0(6) . . . . ?
C21A C22A C23A C24A 176.9(7) . . . . ?
C21A C22A C27A O8A 2.5(11) . . . . ?
C21A C22A C27A C26A -176.8(7) . . . . ?
C21A C57A C58A C59A 169.3(8) . . . . ?
C22A C21A C57A C58A 160.2(6) . . . . ?
C22A C23A C24A C25A 0.5(11) . . . . ?
C22A C23A C24A C28A -175.8(7) . . . . ?
C23A C22A C27A O8A -178.5(7) . . . . ?
C23A C22A C27A C26A 2.2(12) . . . . ?
C23A C24A C25A O7A -175.7(6) . . . . ?
C23A C24A C25A C26A 1.0(11) . . . . ?
C23A C24A C28A C1A 8.4(11) . . . . ?
C23A C24A C28A C62A -116.8(7) . . . . ?
C24A C25A C26A C27A -0.9(12) . . . . ?
C24A C28A C62A C63A -176.6(7) . . . . ?
C25A O7A C46A C45A -100.2(8) . . . . ?
C25A C24A C28A C1A -167.8(7) . . . . ?
C25A C24A C28A C62A 67.0(9) . . . . ?
C25A C26A C27A O8A 179.9(7) . . . . ?
C25A C26A C27A C22A -0.8(12) . . . . ?
C27A C22A C23A C24A -2.1(11) . . . . ?
C28A C1A C2A C3A -176.8(6) . . . . ?
C28A C1A C6A O2A -3.6(9) . . . . ?
C28A C1A C6A C5A 175.6(6) . . . . ?
C28A C24A C25A O7A 0.7(10) . . . . ?
C28A C24A C25A C26A 177.4(7) . . . . ?
C28A C62A C63A C64A 54.8(11) . . . . ?
C29A O2A C6A C1A -171.8(6) . . . . ?
C29A O2A C6A C5A 9.0(10) . . . . ?
C30A O4A C13A C8A -163.8(7) . . . . ?
C30A O4A C13A C12A 14.4(11) . . . . ?
C31A O6A C20A C15A -173.2(6) . . . . ?
C31A O6A C20A C19A 8.2(9) . . . . ?
C32A O8A C27A C22A -171.4(9) . . . . ?
C32A O8A C27A C26A 7.9(13) . . . . ?
C33A O1A C4A C3A 138.2(6) . . . . ?
C33A O1A C4A C5A -42.2(9) . . . . ?
C34A S1A C35A C36A -101.5(6) . . . . ?
C35A S1A C34A C33A -89.0(6) . . . . ?
C35A C36A C37A S2A -172.1(5) . . . . ?
C37A S2A C38A C39A -44.1(7) . . . . ?
C38A S2A C37A C36A 84.9(6) . . . . ?
C39A O3A C11A C10A -168.0(7) . . . . ?
C39A O3A C11A C12A 15.6(11) . . . . ?
C40A O5A C18A C17A 150.1(6) . . . . ?
C40A O5A C18A C19A -31.3(9) . . . . ?
C41A S3A C42A C43A -82.5(6) . . . . ?
C42A S3A C41A C40A -85.2(5) . . . . ?
C42A C43A C44A S4A 175.6(5) . . . . ?
C44A S4A C45A C46A 72.0(6) . . . . ?
C45A S4A C44A C43A 55.3(6) . . . . ?
C46A O7A C25A C24A -155.5(7) . . . . ?
C46A O7A C25A C26A 27.8(11) . . . . ?
C47A C7A C8A C9A 102.7(8) . . . . ?
C47A C7A C8A C13A -80.1(8) . . . . ?
C47A C48A C49A C50A 173.5(8) . . . . ?
C48A C49A C50A C51A 179.4(10) . . . . ?
C52A C14A C15A C16A 46.0(8) . . . . ?
C52A C14A C15A C20A -132.8(7) . . . . ?
C52A C53A C54A C55A -169.0(14) . . . . ?
C52A C53A C54A C55B 148(3) . . . . ?
C53A C54A C55A C56A 175.8(17) . . . . ?
C53A C54A C55B C56A 131(3) . . . . ?
C57A C21A C22A C23A 95.7(8) . . . . ?
C57A C21A C22A C27A -85.4(8) . . . . ?
C57A C58A C59A C60A 170.6(9) . . . . ?
C58A C59A C60A C61A -72.6(16) . . . . ?
C62A C63A C64A C65A 60.2(13) . . . . ?
C63A C64A C65A C66A 78(2) . . . . ?
C63A C64A C65A C66B 50(5) . . . . ?
C33B O1 C4 C3 130.5(16) . . . . ?
C33B O1 C4 C5 -47.5(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, ethanol'
