# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_20191113-lcc-acecluster-acetone_sq
_database_code_depnum_ccdc_archive 'CCDC 1995296'
loop_
_audit_author_name
_audit_author_address
'Liang Zhao'
;Tsinghua University
China
;
_audit_update_record             
;
2020-04-11 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_20191113-lcc-acecluster-acetone_sq 
;
PROBLEM: Check Calcd Positive Resid. Density on      Ag04       3.54 eA-3
RESPONSE: Fourier truncation error
;
# Added during the CSD deposition process: Saturday 11 April 2020 10:11 AM
# end Validation Reply Form

_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H36 Ag13 F15 N6 O15 S5, C F3 O3 S'
_chemical_formula_sum            'C42 H36 Ag13 F18 N6 O18 S6'
_chemical_formula_weight         2849.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S F Ag'
_chemical_oxdiff_usercomment     'C H O N Fe Cl'
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'
N N 0.0311 0.0180 '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                   14.0332(6)
_cell_length_b                   15.3545(7)
_cell_length_c                   22.4180(9)
_cell_angle_alpha                82.805(4)
_cell_angle_beta                 84.350(3)
_cell_angle_gamma                88.156(4)
_cell_volume                     4768.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5520
_cell_measurement_theta_min      4.3770
_shelx_estimated_absorpt_T_max   0.208
_shelx_estimated_absorpt_T_min   0.055
_exptl_absorpt_coefficient_mu    22.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light bronze'
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2686
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34811
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.763
_diffrn_reflns_theta_min         3.719
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -16.00   1.00    1.77    --  -40.56 -57.00 -90.00   97
  2  ω    -66.00  28.00   1.00    1.77    --  -40.56  57.00  60.00   94
  3  ω    -51.00  33.00   1.00    1.77    --  -40.56  38.00-150.00   84
  4  ω      5.00  64.00   1.00    1.77    --   40.56 -99.00 120.00   59
  5  ω     26.00  80.00   1.00    1.77    --   40.56 -99.00-150.00   54
  6  ω    108.00 178.00   1.00    7.07    --  107.77  45.00-150.00   70
  7  ω     51.00 114.00   1.00    7.07    --  107.77 -61.00-120.00   63
  8  ω     63.00 132.00   1.00    7.07    --  107.77 -77.00  30.00   69
  9  ω     36.00  78.00   1.00    7.07    --  107.77-125.00  90.00   42
 10  ω    153.00 178.00   1.00    7.07    --  107.77  77.00-120.00   25
 11  ω     80.00 178.00   1.00    7.07    --  107.77  61.00  90.00   98
 12  ω     44.00 118.00   1.00    7.07    --  107.77 -45.00  90.00   74
 13  ω     75.00 132.00   1.00    7.07    --  107.77  77.00-120.00   57
 14  ω     39.00  65.00   1.00    7.07    --  107.77-125.00 -30.00   26
 15  ω     36.00  97.00   1.00    7.07    --  107.77 -45.00 -60.00   61
 16  ω     84.00 118.00   1.00    7.07    --  107.77-125.00 -30.00   34
 17  ω     74.00 101.00   1.00    7.07    --  107.77-125.00  60.00   27
 18  ω     69.00 117.00   1.00    7.07    --  107.77-125.00-120.00   48
 19  ω     26.00  82.00   1.00    7.07    --  107.77 -95.00-120.00   56
 20  ω     93.00 118.00   1.00    7.07    --  107.77-125.00  90.00   25
 21  ω     93.00 178.00   1.00    7.07    --  107.77   0.00-180.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0317193000
_diffrn_orient_matrix_UB_12      -0.0549798000
_diffrn_orient_matrix_UB_13      0.0605833000
_diffrn_orient_matrix_UB_21      -0.0032979000
_diffrn_orient_matrix_UB_22      0.0833757000
_diffrn_orient_matrix_UB_23      0.0319483000
_diffrn_orient_matrix_UB_31      -0.1056291000
_diffrn_orient_matrix_UB_32      0.0160309000
_diffrn_orient_matrix_UB_33      -0.0122694000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10652
_reflns_number_total             18877
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.79
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.796
_refine_diff_density_min         -2.729
_refine_diff_density_rms         0.347
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         18877
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.1234
_refine_ls_restrained_S_all      1.192
_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)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3387
_refine_ls_wR_factor_ref         0.3901
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S00F, C02K, F01R, F02J, F01D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C73, F42, F32, F47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S00H, C58, F014, F021, F01U
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F02V, C59, F02M, F01T, S00J
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C02K \\sim F01R \\sim F02J \\sim F01D \\sim S00F: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
F42 \\sim C73 \\sim F32 \\sim F47: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
F014 \\sim C58 \\sim F01U \\sim F021 \\sim S00H: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
S00J \\sim C59 \\sim F02V \\sim F01T \\sim F02M: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
4.a Aromatic/amide H refined with riding coordinates:
 N00P(H00P), C025(H025), N01F(H01F), C029(H029), N00R(H00R), N00V(H00V),
 N00Z(H00Z), C010(H010), C018(H018), C01G(H01G), C01H(H01H), C01L(H01L),
 C01P(H01P), N01X(H01X), C022(H022), C027(H027), C02C(H02C), C02F(H02F)
4.b Fitted hexagon refined as free rotating group:
 C00Q(C01B,C025,C02G,N01F,C029)
4.c Idealised Me refined as rotating group:
 C01Q(H01A,H01B,H01C), C02D(H02A,H02B,H02D), C02O(H02E,H02G,H02H), C02R(H02I,
 H02J,H02K), C35(H35A,H35B,H35C), C0AA(H0AA,H0AB,H0AC)
;
_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
Ag01 Ag 0.39000(11) 0.67813(9) 0.60649(6) 0.0565(4) Uani 1 1 d . . . . .
Ag02 Ag 0.20668(11) 0.72224(10) 0.64068(6) 0.0580(4) Uani 1 1 d . . . . .
Ag03 Ag 0.25253(11) 0.55369(9) 0.68950(7) 0.0597(4) Uani 1 1 d . . . . .
Ag04 Ag 0.51972(12) 0.65085(9) 0.68967(7) 0.0602(4) Uani 1 1 d . . . . .
Ag05 Ag 0.46195(12) 0.82356(9) 0.67880(7) 0.0595(4) Uani 1 1 d . . . . .
Ag06 Ag 0.13417(12) 0.76262(11) 0.77701(7) 0.0621(4) Uani 1 1 d . . . . .
Ag07 Ag 0.37827(12) 0.51327(9) 0.77784(6) 0.0609(4) Uani 1 1 d . . . . .
Ag08 Ag 0.32737(11) 0.69511(10) 0.74424(7) 0.0579(4) Uani 1 1 d . . . . .
Ag09 Ag 0.26361(13) 0.71432(11) 0.87664(7) 0.0658(4) Uani 1 1 d . . . . .
Ag0A Ag 0.17379(12) 0.59269(11) 0.82532(7) 0.0662(5) Uani 1 1 d . . . . .
Ag0B Ag 0.46330(12) 0.64291(10) 0.83310(7) 0.0633(4) Uani 1 1 d . . . . .
Ag0C Ag 0.27292(13) 0.87468(10) 0.71139(7) 0.0624(4) Uani 1 1 d . . . . .
Ag0D Ag 0.41190(13) 0.81583(11) 0.82188(7) 0.0660(4) Uani 1 1 d . . . . .
S00E S 0.5882(4) 0.7979(4) 0.5258(3) 0.0681(14) Uani 1 1 d . . . . .
S00F S 0.6748(5) 0.5125(5) 0.7751(3) 0.0808(18) Uani 1 1 d . U . . .
S00G S 0.4932(6) 1.0215(4) 0.7485(3) 0.0848(18) Uani 1 1 d . . . . .
S00H S 0.5262(8) 0.2695(5) 1.0134(3) 0.101(2) Uani 1 1 d . U . . .
S00I S -0.0132(6) 0.8538(6) 0.6603(4) 0.096(2) Uani 1 1 d . . . . .
S00J S 0.0202(7) 0.7360(11) 0.9284(4) 0.142(5) Uani 1 1 d . U . . .
O00L O 0.5730(14) 0.8575(10) 0.4752(9) 0.083(5) Uani 1 1 d . . . . .
O00M O 0.5062(16) 0.3442(12) 1.0416(8) 0.088(6) Uani 1 1 d . . . . .
F00N F 0.6127(19) 1.0981(16) 0.8047(9) 0.136(8) Uani 1 1 d . . . . .
O00O O 0.5370(14) 0.7171(9) 0.5309(8) 0.086(6) Uani 1 1 d . . . . .
N00P N 0.3689(14) 0.9714(11) 0.5303(9) 0.065(5) Uani 1 1 d . . . . .
H00P H 0.3901 1.0206 0.5121 0.078 Uiso 1 1 calc R . . . .
C00Q C 0.0785(9) 0.6360(9) 0.7537(6) 0.077(8) Uani 1 1 d . . . . .
C01B C 0.1110(8) 0.6248(10) 0.6945(6) 0.077(7) Uani 1 1 d G . . . .
C025 C 0.0472(10) 0.6029(10) 0.6554(5) 0.079(8) Uani 1 1 d G . . . .
H025 H 0.0690 0.5953 0.6158 0.095 Uiso 1 1 calc R . . . .
C02G C -0.0491(9) 0.5921(10) 0.6755(6) 0.071(6) Uani 1 1 d G . . . .
N01F N -0.0816(8) 0.6034(10) 0.7347(6) 0.082(7) Uani 1 1 d G . . . .
H01F H -0.1411 0.5967 0.7472 0.098 Uiso 1 1 calc R . . . .
C029 C -0.0177(10) 0.6253(10) 0.7738(5) 0.069(6) Uani 1 1 d G . . . .
H029 H -0.0395 0.6328 0.8134 0.083 Uiso 1 1 calc R . . . .
N00R N 0.5207(13) 0.4299(12) 0.5937(7) 0.061(4) Uani 1 1 d . . . . .
H00R H 0.5569 0.4113 0.5645 0.074 Uiso 1 1 calc R . . . .
O00S O 0.1120(12) 0.7307(16) 0.9500(10) 0.096(6) Uani 1 1 d . . . . .
O00T O 0.4759(15) 0.9660(13) 0.8027(8) 0.084(5) Uani 1 1 d . . . . .
O00U O 0.5841(16) 0.8404(12) 0.5783(10) 0.094(6) Uani 1 1 d . . . . .
N00V N 0.7326(18) 0.7960(17) 0.7416(11) 0.092(8) Uani 1 1 d . . . . .
H00V H 0.7893 0.8075 0.7247 0.111 Uiso 1 1 calc R . . . .
O00X O 0.6583(15) 0.5506(15) 0.7155(9) 0.100(7) Uani 1 1 d . . . . .
O00Y O 0.5902(13) 0.5024(15) 0.8188(11) 0.108(8) Uani 1 1 d . . . . .
N00Z N 0.3832(14) 0.4521(13) 0.9688(8) 0.067(5) Uani 1 1 d . . . . .
H00Z H 0.4185 0.4176 0.9911 0.080 Uiso 1 1 calc R . . . .
C010 C 0.3692(19) 0.9573(13) 0.5903(10) 0.067(6) Uani 1 1 d . . . . .
H010 H 0.3865 1.0010 0.6120 0.081 Uiso 1 1 calc R . . . .
F011 F 0.6409(18) 1.1227(16) 0.7095(10) 0.130(8) Uani 1 1 d . . . . .
C012 C 0.276(2) 0.5627(15) 0.8952(14) 0.083(8) Uani 1 1 d . . . . .
C013 C 0.309(2) 0.8084(12) 0.5877(9) 0.077(8) Uani 1 1 d . . . . .
F014 F 0.7043(18) 0.2873(17) 0.9940(10) 0.132(6) Uani 1 1 d . U . . .
O015 O 0.542(2) 0.1918(17) 1.0537(12) 0.126(9) Uani 1 1 d . . . . .
C016 C 0.5753(16) 0.7566(14) 0.7307(12) 0.066(6) Uani 1 1 d . . . . .
C017 C 0.206(2) 0.8803(13) 0.8006(9) 0.070(6) Uani 1 1 d . . . . .
C018 C 0.6677(17) 0.7778(16) 0.7060(10) 0.066(6) Uani 1 1 d . . . . .
H018 H 0.6839 0.7791 0.6646 0.080 Uiso 1 1 calc R . . . .
C019 C 0.4618(16) 0.5509(10) 0.6459(8) 0.056(5) Uani 1 1 d . . . . .
F01A F 0.7299(17) 0.7301(18) 0.4639(11) 0.144(9) Uani 1 1 d . . . . .
C01C C 0.3413(16) 0.8710(11) 0.6205(11) 0.064(6) Uani 1 1 d . . . . .
F01D F 0.7939(18) 0.4011(16) 0.7263(11) 0.154(9) Uani 1 1 d . U . . .
F01E F 0.7632(16) 0.847(2) 0.5029(17) 0.175(13) Uani 1 1 d . . . . .
C01G C 0.3073(18) 0.8332(15) 0.5243(9) 0.068(6) Uani 1 1 d . . . . .
H01G H 0.2846 0.7940 0.5009 0.082 Uiso 1 1 calc R . . . .
C01H C 0.4151(17) 0.4796(15) 0.9127(10) 0.069(6) Uani 1 1 d . . . . .
H01H H 0.4763 0.4612 0.8991 0.082 Uiso 1 1 calc R . . . .
C01I C 0.3385(19) 0.9150(14) 0.4971(10) 0.072(7) Uani 1 1 d . . . . .
O01J O 0.0072(19) 0.769(3) 0.8741(11) 0.161(15) Uani 1 1 d . . . . .
C01K C 0.2657(15) 0.8616(12) 0.8495(10) 0.055(4) Uani 1 1 d . . . . .
C01L C 0.5222(14) 0.5150(13) 0.5988(10) 0.059(5) Uani 1 1 d . . . . .
H01L H 0.5623 0.5516 0.5719 0.070 Uiso 1 1 calc R . . . .
O01M O 0.504(2) 0.9811(16) 0.6941(9) 0.123(10) Uani 1 1 d . . . . .
F01N F 0.6772(18) 0.9944(17) 0.7538(15) 0.153(10) Uani 1 1 d . . . . .
C01O C 0.6150(19) 1.0614(18) 0.7560(14) 0.078(7) Uani 1 1 d . . . . .
C01P C 0.238(2) 0.5351(18) 0.9534(11) 0.084(8) Uani 1 1 d . . . . .
H01P H 0.1769 0.5535 0.9671 0.101 Uiso 1 1 calc R . . . .
C01Q C 0.484(2) 0.2800(18) 0.6223(12) 0.088(8) Uani 1 1 d . . . . .
H01A H 0.5305 0.2749 0.5887 0.132 Uiso 1 1 calc GR . . . .
H01B H 0.4246 0.2553 0.6148 0.132 Uiso 1 1 calc GR . . . .
H01C H 0.5061 0.2489 0.6583 0.132 Uiso 1 1 calc GR . . . .
F01R F 0.704(2) 0.3428(14) 0.7986(12) 0.145(8) Uani 1 1 d . U . . .
C01S C 0.4679(19) 0.3706(14) 0.6300(10) 0.067(6) Uani 1 1 d . . . . .
F01T F -0.0525(17) 0.750(2) 1.0392(9) 0.159(10) Uani 1 1 d . U . . .
F01U F 0.617(2) 0.3605(17) 0.9265(12) 0.148(9) Uani 1 1 d . U . . .
O01W O 0.7553(15) 0.540(3) 0.7982(10) 0.161(15) Uani 1 1 d . . . . .
N01X N 0.1279(17) 0.9939(19) 0.8537(12) 0.101(8) Uani 1 1 d . . . . .
H01X H 0.0872 1.0370 0.8545 0.122 Uiso 1 1 calc R . . . .
O01Y O 0.0701(15) 0.8283(18) 0.6276(13) 0.123(10) Uani 1 1 d . . . . .
F01Z F 0.747(2) 0.730(2) 0.5549(15) 0.22(2) Uani 1 1 d . . . . .
O020 O -0.0927(16) 0.802(2) 0.6654(15) 0.133(10) Uani 1 1 d . . . . .
F021 F 0.641(2) 0.2152(17) 0.9283(10) 0.142(8) Uani 1 1 d . U . . .
C022 C 0.4026(18) 0.4001(14) 0.6730(9) 0.063(5) Uani 1 1 d . . . . .
H022 H 0.3601 0.3610 0.6958 0.076 Uiso 1 1 calc R . . . .
C023 C 0.3991(16) 0.4914(15) 0.6832(9) 0.063(5) Uani 1 1 d . . . . .
O024 O 0.4378(19) 1.1015(16) 0.7460(13) 0.119(8) Uani 1 1 d . . . . .
O026 O 0.448(2) 0.254(2) 0.9753(12) 0.129(10) Uani 1 1 d . . . . .
C027 C 0.134(2) 0.9490(14) 0.8066(13) 0.085(8) Uani 1 1 d . . . . .
H027 H 0.0918 0.9618 0.7771 0.103 Uiso 1 1 calc R . . . .
C028 C 0.365(2) 0.5330(19) 0.8730(10) 0.090(9) Uani 1 1 d . . . . .
C02A C 0.294(2) 0.4782(17) 0.9924(10) 0.080(8) Uani 1 1 d . . . . .
C02B C 0.557(2) 0.7526(16) 0.7956(10) 0.077(8) Uani 1 1 d . . . . .
C02C C 0.256(2) 0.9106(14) 0.8957(10) 0.077(7) Uani 1 1 d . . . . .
H02C H 0.2995 0.9014 0.9248 0.093 Uiso 1 1 calc R . . . .
C02D C 0.344(2) 0.942(2) 0.4308(12) 0.092(9) Uani 1 1 d . . . . .
H02A H 0.3029 0.9918 0.4223 0.138 Uiso 1 1 calc GR . . . .
H02B H 0.3242 0.8939 0.4113 0.138 Uiso 1 1 calc GR . . . .
H02D H 0.4089 0.9561 0.4160 0.138 Uiso 1 1 calc GR . . . .
C02E C 0.718(2) 0.798(3) 0.8028(17) 0.109(13) Uani 1 1 d . . . . .
C02F C 0.632(2) 0.7785(17) 0.8287(10) 0.075(7) Uani 1 1 d . . . . .
H02F H 0.6190 0.7814 0.8699 0.090 Uiso 1 1 calc R . . . .
F02J F 0.638(3) 0.372(2) 0.7199(17) 0.190(10) Uani 1 1 d . U . . .
C02K C 0.703(3) 0.393(3) 0.7575(18) 0.122(7) Uani 1 1 d . U . . .
O02L O 0.003(3) 0.877(2) 0.7167(17) 0.182(16) Uani 1 1 d . . . . .
F02M F -0.1459(19) 0.784(3) 0.9710(12) 0.221(14) Uani 1 1 d . U . . .
C02O C 0.262(2) 0.446(3) 1.0564(12) 0.107(13) Uani 1 1 d . . . . .
H02E H 0.2120 0.4049 1.0579 0.160 Uiso 1 1 calc GR . . . .
H02G H 0.2386 0.4952 1.0769 0.160 Uiso 1 1 calc GR . . . .
H02H H 0.3152 0.4187 1.0757 0.160 Uiso 1 1 calc GR . . . .
C02R C -0.1244(18) 0.573(2) 0.6357(12) 0.084(7) Uani 1 1 d . . . . .
H02I H -0.1181 0.6126 0.5989 0.126 Uiso 1 1 calc GR . . . .
H02J H -0.1869 0.5806 0.6563 0.126 Uiso 1 1 calc GR . . . .
H02K H -0.1164 0.5136 0.6265 0.126 Uiso 1 1 calc GR . . . .
C02S C 0.712(3) 0.766(3) 0.512(2) 0.119(13) Uani 1 1 d . . . . .
F02V F -0.003(3) 0.870(3) 0.9607(19) 0.242(14) Uani 1 1 d . U . . .
C02X C 0.183(2) 0.975(2) 0.9017(12) 0.093(9) Uani 1 1 d . . . . .
C35 C 0.805(4) 0.812(4) 0.834(2) 0.16(2) Uani 1 1 d . . . . .
H35A H 0.8259 0.7575 0.8538 0.246 Uiso 1 1 calc GR . . . .
H35B H 0.7893 0.8530 0.8625 0.246 Uiso 1 1 calc GR . . . .
H35C H 0.8545 0.8358 0.8041 0.246 Uiso 1 1 calc GR . . . .
O43 O -0.042(3) 0.647(3) 0.946(4) 0.28(4) Uani 1 1 d . . . . .
C58 C 0.624(3) 0.286(2) 0.9625(17) 0.109(6) Uani 1 1 d . U . . .
C59 C -0.053(4) 0.782(5) 0.981(2) 0.174(11) Uani 1 1 d . U . . .
F32 F -0.120(3) 0.989(3) 0.650(2) 0.259(18) Uani 1 1 d . U . . .
F47 F -0.069(3) 0.946(3) 0.565(2) 0.231(15) Uani 1 1 d . U . . .
C73 C -0.050(5) 0.945(4) 0.621(4) 0.185(15) Uani 1 1 d . U . . .
C0AA C 0.166(4) 1.035(2) 0.9511(17) 0.140(17) Uani 1 1 d . . . . .
H0AA H 0.1558 1.0940 0.9332 0.210 Uiso 1 1 calc GR . . . .
H0AB H 0.2206 1.0317 0.9738 0.210 Uiso 1 1 calc GR . . . .
H0AC H 0.1103 1.0158 0.9774 0.210 Uiso 1 1 calc GR . . . .
F42 F 0.030(4) 1.005(3) 0.607(3) 0.29(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
Ag01 Ag02 2.701(2) . ?
Ag01 Ag03 3.0782(18) . ?
Ag01 Ag04 2.718(2) . ?
Ag01 Ag05 3.164(2) . ?
Ag01 Ag08 3.1670(19) . ?
Ag01 O00O 2.573(15) . ?
Ag01 C013 2.28(2) . ?
Ag01 C019 2.287(16) . ?
Ag02 Ag03 2.763(2) . ?
Ag02 Ag06 3.2530(19) . ?
Ag02 Ag08 2.986(2) . ?
Ag02 Ag0C 3.196(2) . ?
Ag02 C01B 2.203(12) . ?
Ag02 C013 2.15(2) . ?
Ag02 O01Y 2.49(2) . ?
Ag03 Ag07 2.780(2) . ?
Ag03 Ag08 2.897(2) . ?
Ag03 Ag0A 3.2560(19) . ?
Ag03 C01B 2.235(11) . ?
Ag03 C023 2.24(2) . ?
Ag04 Ag05 2.736(2) . ?
Ag04 Ag07 3.281(2) . ?
Ag04 Ag08 2.9470(19) . ?
Ag04 Ag0B 3.2230(19) . ?
Ag04 O00X 2.509(19) . ?
Ag04 C016 2.17(3) . ?
Ag04 C019 2.14(2) . ?
Ag05 Ag08 2.929(2) . ?
Ag05 Ag0C 2.796(2) . ?
Ag05 Ag0D 3.204(2) . ?
Ag05 C016 2.21(3) . ?
Ag05 C01C 2.29(2) . ?
Ag05 O01M 2.58(2) . ?
Ag06 Ag08 2.930(2) . ?
Ag06 Ag09 3.022(2) . ?
Ag06 Ag0A 2.758(2) . ?
Ag06 Ag0C 2.817(2) . ?
Ag06 C00Q 2.256(14) . ?
Ag06 C017 2.24(3) . ?
Ag07 Ag08 2.8852(19) . ?
Ag07 Ag0A 3.218(2) . ?
Ag07 Ag0B 2.825(3) . ?
Ag07 C023 2.18(2) . ?
Ag07 C028 2.18(2) . ?
Ag08 Ag09 3.0621(19) . ?
Ag08 Ag0A 3.025(2) . ?
Ag08 Ag0B 2.915(2) . ?
Ag08 Ag0C 2.863(2) . ?
Ag08 Ag0D 3.038(2) . ?
Ag09 Ag0A 2.716(3) . ?
Ag09 Ag0B 3.089(2) . ?
Ag09 Ag0D 2.737(3) . ?
Ag09 O00S 2.584(19) . ?
Ag09 C012 2.32(2) . ?
Ag09 C01K 2.268(19) . ?
Ag0A C00Q 2.214(13) . ?
Ag0A C012 2.22(4) . ?
Ag0B Ag0D 2.716(2) . ?
Ag0B C028 2.25(3) . ?
Ag0B C02B 2.20(3) . ?
Ag0C Ag0D 3.322(2) . ?
Ag0C C017 2.13(2) . ?
Ag0C C01C 2.17(2) . ?
Ag0D O00T 2.47(2) . ?
Ag0D C01K 2.20(2) . ?
Ag0D C02B 2.28(2) . ?
S00E O00L 1.396(18) . ?
S00E O00O 1.440(18) . ?
S00E O00U 1.41(2) . ?
S00E C02S 1.80(3) . ?
S00F O00X 1.43(2) . ?
S00F O00Y 1.462(19) . ?
S00F O01W 1.38(2) . ?
S00F C02K 1.94(4) . ?
S00G O00T 1.40(2) . ?
S00G O01M 1.43(2) . ?
S00G C01O 1.86(3) . ?
S00G O024 1.43(2) . ?
S00H O00M 1.39(2) . ?
S00H O015 1.43(2) . ?
S00H O026 1.50(3) . ?
S00H C58 1.70(4) . ?
S00I O01Y 1.39(2) . ?
S00I O020 1.38(3) . ?
S00I O02L 1.40(4) . ?
S00I C73 1.66(6) . ?
S00J O00S 1.42(2) . ?
S00J O01J 1.29(3) . ?
S00J O43 1.64(4) . ?
S00J C59 1.69(4) . ?
F00N C01O 1.29(3) . ?
N00P C010 1.33(3) . ?
N00P C01I 1.32(3) . ?
C00Q C01B 1.3900 . ?
C00Q C029 1.3900 . ?
C01B C025 1.3900 . ?
C025 C02G 1.3900 . ?
C02G N01F 1.3900 . ?
C02G C02R 1.51(3) . ?
N01F C029 1.3900 . ?
N00R C01L 1.33(3) . ?
N00R C01S 1.33(3) . ?
N00V C018 1.33(4) . ?
N00V C02E 1.37(5) . ?
N00Z C01H 1.32(3) . ?
N00Z C02A 1.38(3) . ?
C010 C01C 1.46(2) . ?
F011 C01O 1.34(3) . ?
C012 C01P 1.38(4) . ?
C012 C028 1.39(4) . ?
C013 C01C 1.39(4) . ?
C013 C01G 1.43(3) . ?
F014 C58 1.39(4) . ?
C016 C018 1.39(3) . ?
C016 C02B 1.45(3) . ?
C017 C01K 1.44(3) . ?
C017 C027 1.45(3) . ?
C019 C01L 1.44(2) . ?
C019 C023 1.42(3) . ?
F01A C02S 1.28(5) . ?
F01D C02K 1.39(5) . ?
F01E C02S 1.43(5) . ?
C01G C01I 1.39(3) . ?
C01H C028 1.36(4) . ?
C01I C02D 1.49(3) . ?
C01K C02C 1.35(3) . ?
F01N C01O 1.33(4) . ?
C01P C02A 1.43(4) . ?
C01Q C01S 1.43(3) . ?
F01R C02K 1.13(4) . ?
C01S C022 1.37(3) . ?
F01T C59 1.33(5) . ?
F01U C58 1.32(4) . ?
N01X C027 1.33(4) . ?
N01X C02X 1.38(4) . ?
F01Z C02S 1.19(5) . ?
F021 C58 1.41(4) . ?
C022 C023 1.45(3) . ?
C02A C02O 1.48(3) . ?
C02B C02F 1.44(4) . ?
C02C C02X 1.42(3) . ?
C02E C02F 1.31(4) . ?
C02E C35 1.49(5) . ?
F02J C02K 1.38(6) . ?
F02M C59 1.35(6) . ?
F02V C59 1.54(8) . ?
C02X C0AA 1.52(4) . ?
F32 C73 1.34(8) . ?
F47 C73 1.30(9) . ?
C73 F42 1.44(8) . ?

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
Ag02 Ag01 Ag03 56.66(5) . . ?
Ag02 Ag01 Ag04 120.08(6) . . ?
Ag02 Ag01 Ag05 89.92(6) . . ?
Ag02 Ag01 Ag08 60.57(5) . . ?
Ag03 Ag01 Ag05 110.36(6) . . ?
Ag03 Ag01 Ag08 55.25(5) . . ?
Ag04 Ag01 Ag03 89.26(6) . . ?
Ag04 Ag01 Ag05 54.81(5) . . ?
Ag04 Ag01 Ag08 59.51(5) . . ?
Ag05 Ag01 Ag08 55.12(5) . . ?
O00O Ag01 Ag02 145.2(4) . . ?
O00O Ag01 Ag03 155.3(3) . . ?
O00O Ag01 Ag04 84.6(5) . . ?
O00O Ag01 Ag05 85.4(4) . . ?
O00O Ag01 Ag08 136.8(5) . . ?
C013 Ag01 Ag02 50.3(6) . . ?
C013 Ag01 Ag03 106.9(6) . . ?
C013 Ag01 Ag04 122.6(7) . . ?
C013 Ag01 Ag05 68.1(7) . . ?
C013 Ag01 Ag08 85.2(5) . . ?
C013 Ag01 O00O 96.5(7) . . ?
C013 Ag01 C019 168.1(6) . . ?
C019 Ag01 Ag02 122.5(5) . . ?
C019 Ag01 Ag03 66.2(5) . . ?
C019 Ag01 Ag04 49.8(6) . . ?
C019 Ag01 Ag05 104.4(6) . . ?
C019 Ag01 Ag08 82.9(4) . . ?
C019 Ag01 O00O 92.0(6) . . ?
Ag01 Ag02 Ag03 68.58(5) . . ?
Ag01 Ag02 Ag06 122.92(7) . . ?
Ag01 Ag02 Ag08 67.46(5) . . ?
Ag01 Ag02 Ag0C 91.75(6) . . ?
Ag03 Ag02 Ag06 87.69(5) . . ?
Ag03 Ag02 Ag08 60.37(6) . . ?
Ag03 Ag02 Ag0C 115.11(7) . . ?
Ag08 Ag02 Ag06 55.81(5) . . ?
Ag08 Ag02 Ag0C 55.04(5) . . ?
Ag0C Ag02 Ag06 51.78(5) . . ?
C01B Ag02 Ag01 120.4(3) . . ?
C01B Ag02 Ag03 52.0(3) . . ?
C01B Ag02 Ag06 64.0(4) . . ?
C01B Ag02 Ag08 85.8(4) . . ?
C01B Ag02 Ag0C 115.4(4) . . ?
C01B Ag02 O01Y 90.9(6) . . ?
C013 Ag02 Ag01 54.6(6) . . ?
C013 Ag02 Ag03 123.0(6) . . ?
C013 Ag02 Ag06 118.3(6) . . ?
C013 Ag02 Ag08 92.1(8) . . ?
C013 Ag02 Ag0C 66.6(6) . . ?
C013 Ag02 C01B 175.0(7) . . ?
C013 Ag02 O01Y 94.0(8) . . ?
O01Y Ag02 Ag01 147.8(4) . . ?
O01Y Ag02 Ag03 142.8(5) . . ?
O01Y Ag02 Ag06 75.5(7) . . ?
O01Y Ag02 Ag08 127.1(8) . . ?
O01Y Ag02 Ag0C 80.0(8) . . ?
Ag01 Ag03 Ag0A 122.02(7) . . ?
Ag02 Ag03 Ag01 54.76(5) . . ?
Ag02 Ag03 Ag07 124.39(8) . . ?
Ag02 Ag03 Ag08 63.65(6) . . ?
Ag02 Ag03 Ag0A 92.20(5) . . ?
Ag07 Ag03 Ag01 94.87(6) . . ?
Ag07 Ag03 Ag08 61.05(6) . . ?
Ag07 Ag03 Ag0A 63.85(5) . . ?
Ag08 Ag03 Ag01 63.93(5) . . ?
Ag08 Ag03 Ag0A 58.56(5) . . ?
C01B Ag03 Ag01 105.6(3) . . ?
C01B Ag03 Ag02 51.0(3) . . ?
C01B Ag03 Ag07 129.6(4) . . ?
C01B Ag03 Ag08 87.4(4) . . ?
C01B Ag03 Ag0A 66.2(4) . . ?
C01B Ag03 C023 176.1(7) . . ?
C023 Ag03 Ag01 70.9(5) . . ?
C023 Ag03 Ag02 125.3(6) . . ?
C023 Ag03 Ag07 50.1(6) . . ?
C023 Ag03 Ag08 89.4(6) . . ?
C023 Ag03 Ag0A 113.8(5) . . ?
Ag01 Ag04 Ag05 70.89(6) . . ?
Ag01 Ag04 Ag07 91.62(6) . . ?
Ag01 Ag04 Ag08 67.83(5) . . ?
Ag01 Ag04 Ag0B 123.56(6) . . ?
Ag05 Ag04 Ag07 116.31(6) . . ?
Ag05 Ag04 Ag08 61.91(5) . . ?
Ag05 Ag04 Ag0B 88.02(5) . . ?
Ag08 Ag04 Ag07 54.88(4) . . ?
Ag08 Ag04 Ag0B 56.18(5) . . ?
Ag0B Ag04 Ag07 51.49(5) . . ?
O00X Ag04 Ag01 140.0(5) . . ?
O00X Ag04 Ag05 142.5(6) . . ?
O00X Ag04 Ag07 88.4(5) . . ?
O00X Ag04 Ag08 138.3(4) . . ?
O00X Ag04 Ag0B 86.6(4) . . ?
C016 Ag04 Ag01 122.7(6) . . ?
C016 Ag04 Ag05 52.1(6) . . ?
C016 Ag04 Ag07 116.6(6) . . ?
C016 Ag04 Ag08 88.4(6) . . ?
C016 Ag04 Ag0B 65.3(6) . . ?
C016 Ag04 O00X 92.4(9) . . ?
C019 Ag04 Ag01 54.6(5) . . ?
C019 Ag04 Ag05 125.2(5) . . ?
C019 Ag04 Ag07 64.9(5) . . ?
C019 Ag04 Ag08 90.8(5) . . ?
C019 Ag04 Ag0B 116.4(5) . . ?
C019 Ag04 O00X 90.0(8) . . ?
C019 Ag04 C016 177.2(8) . . ?
Ag01 Ag05 Ag0D 121.21(6) . . ?
Ag04 Ag05 Ag01 54.29(5) . . ?
Ag04 Ag05 Ag08 62.58(5) . . ?
Ag04 Ag05 Ag0C 121.80(7) . . ?
Ag04 Ag05 Ag0D 91.61(6) . . ?
Ag08 Ag05 Ag01 62.50(5) . . ?
Ag08 Ag05 Ag0D 59.18(5) . . ?
Ag0C Ag05 Ag01 90.69(6) . . ?
Ag0C Ag05 Ag08 59.96(5) . . ?
Ag0C Ag05 Ag0D 66.84(5) . . ?
C016 Ag05 Ag01 104.6(6) . . ?
C016 Ag05 Ag04 50.5(6) . . ?
C016 Ag05 Ag08 88.0(5) . . ?
C016 Ag05 Ag0C 132.9(6) . . ?
C016 Ag05 Ag0D 67.2(6) . . ?
C016 Ag05 C01C 170.8(8) . . ?
C016 Ag05 O01M 96.2(9) . . ?
C01C Ag05 Ag01 66.2(5) . . ?
C01C Ag05 Ag04 120.2(5) . . ?
C01C Ag05 Ag08 86.9(5) . . ?
C01C Ag05 Ag0C 49.4(5) . . ?
C01C Ag05 Ag0D 116.2(5) . . ?
C01C Ag05 O01M 92.9(8) . . ?
O01M Ag05 Ag01 154.9(5) . . ?
O01M Ag05 Ag04 145.8(7) . . ?
O01M Ag05 Ag08 133.3(6) . . ?
O01M Ag05 Ag0C 85.2(7) . . ?
O01M Ag05 Ag0D 79.7(4) . . ?
Ag08 Ag06 Ag02 57.48(5) . . ?
Ag08 Ag06 Ag09 61.90(5) . . ?
Ag09 Ag06 Ag02 119.16(6) . . ?
Ag0A Ag06 Ag02 92.34(6) . . ?
Ag0A Ag06 Ag08 64.19(5) . . ?
Ag0A Ag06 Ag09 55.82(6) . . ?
Ag0A Ag06 Ag0C 123.53(7) . . ?
Ag0C Ag06 Ag02 63.06(5) . . ?
Ag0C Ag06 Ag08 59.72(5) . . ?
Ag0C Ag06 Ag09 91.26(7) . . ?
C00Q Ag06 Ag02 66.5(3) . . ?
C00Q Ag06 Ag08 87.4(3) . . ?
C00Q Ag06 Ag09 107.0(3) . . ?
C00Q Ag06 Ag0A 51.2(3) . . ?
C00Q Ag06 Ag0C 129.0(3) . . ?
C017 Ag06 Ag02 111.3(5) . . ?
C017 Ag06 Ag08 86.1(6) . . ?
C017 Ag06 Ag09 68.0(6) . . ?
C017 Ag06 Ag0A 123.6(6) . . ?
C017 Ag06 Ag0C 48.2(5) . . ?
C017 Ag06 C00Q 173.2(7) . . ?
Ag03 Ag07 Ag04 84.20(5) . . ?
Ag03 Ag07 Ag08 61.47(5) . . ?
Ag03 Ag07 Ag0A 65.28(5) . . ?
Ag03 Ag07 Ag0B 122.82(6) . . ?
Ag08 Ag07 Ag04 56.67(4) . . ?
Ag08 Ag07 Ag0A 59.14(5) . . ?
Ag0A Ag07 Ag04 115.80(5) . . ?
Ag0B Ag07 Ag04 63.20(5) . . ?
Ag0B Ag07 Ag08 61.39(5) . . ?
Ag0B Ag07 Ag0A 87.39(6) . . ?
C023 Ag07 Ag03 52.0(6) . . ?
C023 Ag07 Ag04 64.2(6) . . ?
C023 Ag07 Ag08 90.9(6) . . ?
C023 Ag07 Ag0A 117.2(6) . . ?
C023 Ag07 Ag0B 127.3(6) . . ?
C023 Ag07 C028 177.0(11) . . ?
C028 Ag07 Ag03 131.0(9) . . ?
C028 Ag07 Ag04 114.7(8) . . ?
C028 Ag07 Ag08 90.7(7) . . ?
C028 Ag07 Ag0A 65.9(9) . . ?
C028 Ag07 Ag0B 51.5(8) . . ?
Ag02 Ag08 Ag01 51.97(5) . . ?
Ag02 Ag08 Ag09 126.99(6) . . ?
Ag02 Ag08 Ag0A 92.70(6) . . ?
Ag02 Ag08 Ag0D 134.62(6) . . ?
Ag03 Ag08 Ag01 60.82(5) . . ?
Ag03 Ag08 Ag02 55.99(5) . . ?
Ag03 Ag08 Ag04 88.56(6) . . ?
Ag03 Ag08 Ag05 123.19(6) . . ?
Ag03 Ag08 Ag06 91.74(6) . . ?
Ag03 Ag08 Ag09 119.30(6) . . ?
Ag03 Ag08 Ag0A 66.66(5) . . ?
Ag03 Ag08 Ag0B 115.75(6) . . ?
Ag03 Ag08 Ag0D 168.83(7) . . ?
Ag04 Ag08 Ag01 52.65(5) . . ?
Ag04 Ag08 Ag02 104.61(6) . . ?
Ag04 Ag08 Ag09 128.38(7) . . ?
Ag04 Ag08 Ag0A 134.36(6) . . ?
Ag04 Ag08 Ag0D 91.06(6) . . ?
Ag05 Ag08 Ag01 62.38(5) . . ?
Ag05 Ag08 Ag02 89.28(6) . . ?
Ag05 Ag08 Ag04 55.51(5) . . ?
Ag05 Ag08 Ag06 115.87(6) . . ?
Ag05 Ag08 Ag09 117.50(7) . . ?
Ag05 Ag08 Ag0A 168.53(7) . . ?
Ag05 Ag08 Ag0D 64.92(5) . . ?
Ag06 Ag08 Ag01 118.36(7) . . ?
Ag06 Ag08 Ag02 66.71(5) . . ?
Ag06 Ag08 Ag04 168.89(7) . . ?
Ag06 Ag08 Ag09 60.54(5) . . ?
Ag06 Ag08 Ag0A 55.15(5) . . ?
Ag06 Ag08 Ag0D 90.77(6) . . ?
Ag07 Ag08 Ag01 90.95(5) . . ?
Ag07 Ag08 Ag02 113.22(7) . . ?
Ag07 Ag08 Ag03 57.48(6) . . ?
Ag07 Ag08 Ag04 68.45(5) . . ?
Ag07 Ag08 Ag05 123.40(6) . . ?
Ag07 Ag08 Ag06 120.72(6) . . ?
Ag07 Ag08 Ag09 90.05(6) . . ?
Ag07 Ag08 Ag0A 65.91(5) . . ?
Ag07 Ag08 Ag0B 58.30(6) . . ?
Ag07 Ag08 Ag0D 112.15(7) . . ?
Ag09 Ag08 Ag01 178.81(7) . . ?
Ag0A Ag08 Ag01 126.97(7) . . ?
Ag0A Ag08 Ag09 52.99(6) . . ?
Ag0A Ag08 Ag0D 106.27(6) . . ?
Ag0B Ag08 Ag01 118.94(6) . . ?
Ag0B Ag08 Ag02 169.17(7) . . ?
Ag0B Ag08 Ag04 66.70(5) . . ?
Ag0B Ag08 Ag05 90.63(6) . . ?
Ag0B Ag08 Ag06 122.70(6) . . ?
Ag0B Ag08 Ag09 62.17(5) . . ?
Ag0B Ag08 Ag0A 89.53(6) . . ?
Ag0B Ag08 Ag0D 54.25(5) . . ?
Ag0C Ag08 Ag01 89.40(5) . . ?
Ag0C Ag08 Ag02 66.20(5) . . ?
Ag0C Ag08 Ag03 121.84(7) . . ?
Ag0C Ag08 Ag04 112.60(6) . . ?
Ag0C Ag08 Ag05 57.71(5) . . ?
Ag0C Ag08 Ag06 58.18(5) . . ?
Ag0C Ag08 Ag07 178.86(8) . . ?
Ag0C Ag08 Ag09 89.58(6) . . ?
Ag0C Ag08 Ag0A 113.03(6) . . ?
Ag0C Ag08 Ag0B 122.40(8) . . ?
Ag0C Ag08 Ag0D 68.44(6) . . ?
Ag0D Ag08 Ag01 126.76(6) . . ?
Ag0D Ag08 Ag09 53.32(6) . . ?
Ag06 Ag09 Ag08 57.56(5) . . ?
Ag06 Ag09 Ag0B 114.14(6) . . ?
Ag08 Ag09 Ag0B 56.58(5) . . ?
Ag0A Ag09 Ag06 57.15(6) . . ?
Ag0A Ag09 Ag08 62.81(5) . . ?
Ag0A Ag09 Ag0B 92.02(6) . . ?
Ag0A Ag09 Ag0D 125.63(7) . . ?
Ag0D Ag09 Ag06 94.94(6) . . ?
Ag0D Ag09 Ag08 62.88(5) . . ?
Ag0D Ag09 Ag0B 55.18(5) . . ?
O00S Ag09 Ag06 85.8(4) . . ?
O00S Ag09 Ag08 141.9(5) . . ?
O00S Ag09 Ag0A 89.6(6) . . ?
O00S Ag09 Ag0B 157.0(4) . . ?
O00S Ag09 Ag0D 138.1(6) . . ?
C012 Ag09 Ag06 108.7(9) . . ?
C012 Ag09 Ag08 87.0(7) . . ?
C012 Ag09 Ag0A 51.6(9) . . ?
C012 Ag09 Ag0B 67.6(6) . . ?
C012 Ag09 Ag0D 122.7(6) . . ?
C012 Ag09 O00S 96.0(8) . . ?
C01K Ag09 Ag06 70.7(6) . . ?
C01K Ag09 Ag08 87.1(5) . . ?
C01K Ag09 Ag0A 127.7(6) . . ?
C01K Ag09 Ag0B 106.3(5) . . ?
C01K Ag09 Ag0D 51.2(5) . . ?
C01K Ag09 O00S 90.7(7) . . ?
C01K Ag09 C012 173.2(8) . . ?
Ag06 Ag0A Ag03 87.71(5) . . ?
Ag06 Ag0A Ag07 115.30(6) . . ?
Ag06 Ag0A Ag08 60.66(5) . . ?
Ag07 Ag0A Ag03 50.87(5) . . ?
Ag08 Ag0A Ag03 54.78(5) . . ?
Ag08 Ag0A Ag07 54.95(4) . . ?
Ag09 Ag0A Ag03 118.63(7) . . ?
Ag09 Ag0A Ag06 67.03(6) . . ?
Ag09 Ag0A Ag07 89.96(7) . . ?
Ag09 Ag0A Ag08 64.20(6) . . ?
C00Q Ag0A Ag03 64.1(3) . . ?
C00Q Ag0A Ag06 52.6(4) . . ?
C00Q Ag0A Ag07 114.7(3) . . ?
C00Q Ag0A Ag08 85.8(3) . . ?
C00Q Ag0A Ag09 119.6(4) . . ?
C00Q Ag0A C012 174.2(7) . . ?
C012 Ag0A Ag03 115.9(6) . . ?
C012 Ag0A Ag06 121.8(6) . . ?
C012 Ag0A Ag07 65.0(6) . . ?
C012 Ag0A Ag08 89.7(6) . . ?
C012 Ag0A Ag09 54.9(6) . . ?
Ag07 Ag0B Ag04 65.31(5) . . ?
Ag07 Ag0B Ag08 60.32(6) . . ?
Ag07 Ag0B Ag09 90.63(7) . . ?
Ag08 Ag0B Ag04 57.12(5) . . ?
Ag08 Ag0B Ag09 61.25(5) . . ?
Ag09 Ag0B Ag04 117.98(6) . . ?
Ag0D Ag0B Ag04 91.56(6) . . ?
Ag0D Ag0B Ag07 124.98(8) . . ?
Ag0D Ag0B Ag08 65.18(6) . . ?
Ag0D Ag0B Ag09 55.83(6) . . ?
C028 Ag0B Ag04 114.6(7) . . ?
C028 Ag0B Ag07 49.3(7) . . ?
C028 Ag0B Ag08 88.5(8) . . ?
C028 Ag0B Ag09 68.8(7) . . ?
C028 Ag0B Ag0D 124.6(7) . . ?
C02B Ag0B Ag04 66.5(7) . . ?
C02B Ag0B Ag07 131.8(7) . . ?
C02B Ag0B Ag08 91.3(7) . . ?
C02B Ag0B Ag09 109.8(6) . . ?
C02B Ag0B Ag0D 54.0(6) . . ?
C02B Ag0B C028 178.4(9) . . ?
Ag02 Ag0C Ag0D 117.01(6) . . ?
Ag05 Ag0C Ag02 87.59(6) . . ?
Ag05 Ag0C Ag06 124.41(6) . . ?
Ag05 Ag0C Ag08 62.33(5) . . ?
Ag05 Ag0C Ag0D 62.47(5) . . ?
Ag06 Ag0C Ag02 65.15(5) . . ?
Ag06 Ag0C Ag08 62.10(5) . . ?
Ag06 Ag0C Ag0D 87.20(6) . . ?
Ag08 Ag0C Ag02 58.76(5) . . ?
Ag08 Ag0C Ag0D 58.28(5) . . ?
C017 Ag0C Ag02 116.8(7) . . ?
C017 Ag0C Ag05 127.0(7) . . ?
C017 Ag0C Ag06 51.7(7) . . ?
C017 Ag0C Ag08 89.9(5) . . ?
C017 Ag0C Ag0D 64.5(7) . . ?
C017 Ag0C C01C 179.1(8) . . ?
C01C Ag0C Ag02 64.0(6) . . ?
C01C Ag0C Ag05 53.0(6) . . ?
C01C Ag0C Ag06 129.1(6) . . ?
C01C Ag0C Ag08 90.8(4) . . ?
C01C Ag0C Ag0D 115.4(6) . . ?
Ag05 Ag0D Ag0C 50.70(5) . . ?
Ag08 Ag0D Ag05 55.90(5) . . ?
Ag08 Ag0D Ag0C 53.28(5) . . ?
Ag09 Ag0D Ag05 118.92(8) . . ?
Ag09 Ag0D Ag08 63.79(6) . . ?
Ag09 Ag0D Ag0C 86.59(7) . . ?
Ag0B Ag0D Ag05 88.76(6) . . ?
Ag0B Ag0D Ag08 60.58(6) . . ?
Ag0B Ag0D Ag09 68.99(6) . . ?
Ag0B Ag0D Ag0C 113.61(7) . . ?
O00T Ag0D Ag05 82.1(4) . . ?
O00T Ag0D Ag08 134.2(4) . . ?
O00T Ag0D Ag09 145.1(4) . . ?
O00T Ag0D Ag0B 143.5(5) . . ?
O00T Ag0D Ag0C 87.4(5) . . ?
C01K Ag0D Ag05 114.4(6) . . ?
C01K Ag0D Ag08 88.9(5) . . ?
C01K Ag0D Ag09 53.3(5) . . ?
C01K Ag0D Ag0B 122.2(5) . . ?
C01K Ag0D Ag0C 63.8(6) . . ?
C01K Ag0D O00T 93.5(7) . . ?
C01K Ag0D C02B 173.5(9) . . ?
C02B Ag0D Ag05 66.7(6) . . ?
C02B Ag0D Ag08 86.7(8) . . ?
C02B Ag0D Ag09 120.2(7) . . ?
C02B Ag0D Ag0B 51.3(7) . . ?
C02B Ag0D Ag0C 116.8(6) . . ?
C02B Ag0D O00T 93.0(9) . . ?
O00L S00E O00O 115.2(13) . . ?
O00L S00E O00U 111.1(12) . . ?
O00L S00E C02S 103.2(18) . . ?
O00O S00E C02S 104.8(17) . . ?
O00U S00E O00O 116.4(11) . . ?
O00U S00E C02S 104.3(18) . . ?
O00X S00F O00Y 116.0(13) . . ?
O00X S00F C02K 97.9(16) . . ?
O00Y S00F C02K 103.0(16) . . ?
O01W S00F O00X 116.5(17) . . ?
O01W S00F O00Y 114.3(15) . . ?
O01W S00F C02K 106(2) . . ?
O00T S00G O01M 117.0(13) . . ?
O00T S00G C01O 101.3(14) . . ?
O00T S00G O024 113.9(16) . . ?
O01M S00G C01O 104.5(16) . . ?
O01M S00G O024 115.5(18) . . ?
O024 S00G C01O 101.6(15) . . ?
O00M S00H O015 114.4(14) . . ?
O00M S00H O026 110.5(16) . . ?
O00M S00H C58 109.5(17) . . ?
O015 S00H O026 109.5(19) . . ?
O015 S00H C58 109.0(17) . . ?
O026 S00H C58 103.4(18) . . ?
O01Y S00I O02L 113(2) . . ?
O01Y S00I C73 105(3) . . ?
O020 S00I O01Y 119(2) . . ?
O020 S00I O02L 110(2) . . ?
O020 S00I C73 102(3) . . ?
O02L S00I C73 106(4) . . ?
O00S S00J O43 114(2) . . ?
O00S S00J C59 106(2) . . ?
O01J S00J O00S 121.9(19) . . ?
O01J S00J O43 109(3) . . ?
O01J S00J C59 113(2) . . ?
O43 S00J C59 88(4) . . ?
S00E O00O Ag01 124.5(9) . . ?
C01I N00P C010 124.5(18) . . ?
Ag0A C00Q Ag06 76.2(4) . . ?
C01B C00Q Ag06 109.8(7) . . ?
C01B C00Q Ag0A 118.1(7) . . ?
C01B C00Q C029 120.0 . . ?
C029 C00Q Ag06 111.8(7) . . ?
C029 C00Q Ag0A 112.5(7) . . ?
Ag02 C01B Ag03 77.0(3) . . ?
C00Q C01B Ag02 119.7(7) . . ?
C00Q C01B Ag03 111.4(7) . . ?
C00Q C01B C025 120.0 . . ?
C025 C01B Ag02 105.7(7) . . ?
C025 C01B Ag03 115.5(7) . . ?
C02G C025 C01B 120.0 . . ?
C025 C02G N01F 120.0 . . ?
C025 C02G C02R 123.8(13) . . ?
N01F C02G C02R 116.1(13) . . ?
C029 N01F C02G 120.0 . . ?
N01F C029 C00Q 120.0 . . ?
C01L N00R C01S 125.7(17) . . ?
S00J O00S Ag09 120.2(13) . . ?
S00G O00T Ag0D 130.2(11) . . ?
C018 N00V C02E 126(3) . . ?
S00F O00X Ag04 124.8(9) . . ?
C01H N00Z C02A 120.7(19) . . ?
N00P C010 C01C 118(2) . . ?
Ag0A C012 Ag09 73.5(9) . . ?
C01P C012 Ag09 109.6(16) . . ?
C01P C012 Ag0A 118(2) . . ?
C01P C012 C028 121(3) . . ?
C028 C012 Ag09 110.6(17) . . ?
C028 C012 Ag0A 114(2) . . ?
Ag02 C013 Ag01 75.0(6) . . ?
C01C C013 Ag01 111.0(18) . . ?
C01C C013 Ag02 112.4(13) . . ?
C01C C013 C01G 116.6(19) . . ?
C01G C013 Ag01 110.9(14) . . ?
C01G C013 Ag02 123(2) . . ?
Ag04 C016 Ag05 77.3(9) . . ?
C018 C016 Ag04 111.5(16) . . ?
C018 C016 Ag05 113.7(16) . . ?
C018 C016 C02B 117(3) . . ?
C02B C016 Ag04 116.5(17) . . ?
C02B C016 Ag05 114.9(16) . . ?
Ag0C C017 Ag06 80.1(6) . . ?
C01K C017 Ag06 114.3(14) . . ?
C01K C017 Ag0C 117.3(16) . . ?
C01K C017 C027 116.2(19) . . ?
C027 C017 Ag06 108(2) . . ?
C027 C017 Ag0C 115.4(17) . . ?
N00V C018 C016 120(2) . . ?
Ag04 C019 Ag01 75.6(5) . . ?
C01L C019 Ag01 109.4(12) . . ?
C01L C019 Ag04 117.8(17) . . ?
C023 C019 Ag01 114.7(15) . . ?
C023 C019 Ag04 115.9(14) . . ?
C023 C019 C01L 116.4(17) . . ?
Ag0C C01C Ag05 77.6(8) . . ?
C010 C01C Ag05 105.9(17) . . ?
C010 C01C Ag0C 113.2(15) . . ?
C013 C01C Ag05 114.8(14) . . ?
C013 C01C Ag0C 116.8(14) . . ?
C013 C01C C010 120(2) . . ?
C01I C01G C013 121(2) . . ?
N00Z C01H C028 125(2) . . ?
N00P C01I C01G 120(2) . . ?
N00P C01I C02D 117(2) . . ?
C01G C01I C02D 123(3) . . ?
Ag0D C01K Ag09 75.5(6) . . ?
C017 C01K Ag09 106.9(14) . . ?
C017 C01K Ag0D 114.0(14) . . ?
C02C C01K Ag09 115.2(17) . . ?
C02C C01K Ag0D 116.4(19) . . ?
C02C C01K C017 120.0(19) . . ?
N00R C01L C019 120.1(17) . . ?
S00G O01M Ag05 128.5(13) . . ?
F00N C01O S00G 109(2) . . ?
F00N C01O F011 107(3) . . ?
F00N C01O F01N 114(3) . . ?
F011 C01O S00G 110(2) . . ?
F01N C01O S00G 109(2) . . ?
F01N C01O F011 108(3) . . ?
C012 C01P C02A 119(2) . . ?
N00R C01S C01Q 118(2) . . ?
N00R C01S C022 118(2) . . ?
C022 C01S C01Q 124(2) . . ?
C027 N01X C02X 124(2) . . ?
S00I O01Y Ag02 139.0(13) . . ?
C01S C022 C023 121(2) . . ?
Ag07 C023 Ag03 78.0(6) . . ?
C019 C023 Ag03 108.2(14) . . ?
C019 C023 Ag07 115.0(16) . . ?
C019 C023 C022 118.6(17) . . ?
C022 C023 Ag03 115.3(17) . . ?
C022 C023 Ag07 114.8(14) . . ?
N01X C027 C017 121(3) . . ?
Ag07 C028 Ag0B 79.2(7) . . ?
C012 C028 Ag07 115(2) . . ?
C012 C028 Ag0B 113.0(19) . . ?
C01H C028 Ag07 119.9(19) . . ?
C01H C028 Ag0B 107(2) . . ?
C01H C028 C012 116(2) . . ?
N00Z C02A C01P 117.2(19) . . ?
N00Z C02A C02O 118(2) . . ?
C01P C02A C02O 124(2) . . ?
Ag0B C02B Ag0D 74.7(9) . . ?
C016 C02B Ag0B 111(2) . . ?
C016 C02B Ag0D 111.1(17) . . ?
C02F C02B Ag0B 120.9(16) . . ?
C02F C02B Ag0D 112.9(17) . . ?
C02F C02B C016 118(2) . . ?
C01K C02C C02X 123(2) . . ?
N00V C02E C35 116(3) . . ?
C02F C02E N00V 117(4) . . ?
C02F C02E C35 127(4) . . ?
C02E C02F C02B 122(3) . . ?
F01D C02K S00F 102(3) . . ?
F01R C02K S00F 115(3) . . ?
F01R C02K F01D 111(4) . . ?
F01R C02K F02J 111(5) . . ?
F02J C02K S00F 108(3) . . ?
F02J C02K F01D 110(3) . . ?
F01A C02S S00E 113(3) . . ?
F01A C02S F01E 106(4) . . ?
F01E C02S S00E 105(2) . . ?
F01Z C02S S00E 115(4) . . ?
F01Z C02S F01A 115(3) . . ?
F01Z C02S F01E 101(4) . . ?
N01X C02X C02C 116(2) . . ?
N01X C02X C0AA 116(3) . . ?
C02C C02X C0AA 127(3) . . ?
F014 C58 S00H 108(3) . . ?
F014 C58 F021 104(3) . . ?
F01U C58 S00H 112(3) . . ?
F01U C58 F014 110(3) . . ?
F01U C58 F021 110(3) . . ?
F021 C58 S00H 112(3) . . ?
F01T C59 S00J 120(4) . . ?
F01T C59 F02M 104(4) . . ?
F01T C59 F02V 117(6) . . ?
F02M C59 S00J 114(4) . . ?
F02M C59 F02V 113(5) . . ?
F02V C59 S00J 89(3) . . ?
F32 C73 S00I 114(6) . . ?
F32 C73 F42 106(7) . . ?
F47 C73 S00I 121(6) . . ?
F47 C73 F32 109(5) . . ?
F47 C73 F42 96(6) . . ?
F42 C73 S00I 109(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.609
_oxdiff_exptl_absorpt_empirical_full_min 0.346
####################################################################### 
# 
# 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_20190421-lcc-ca170-white
_database_code_depnum_ccdc_archive 'CCDC 1995303'
loop_
_audit_author_name
_audit_author_address
'Liang Zhao'
;Tsinghua University
China
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2020-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C F3 O3 S), C12 H14 N2'
_chemical_formula_sum            'C14 H14 F6 N2 O6 S2'
_chemical_formula_weight         484.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O H S F Ag '
_chemical_oxdiff_usercomment     'pink needle'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   6.8729(7)
_cell_length_b                   8.3071(9)
_cell_length_c                   8.8774(8)
_cell_angle_alpha                77.250(9)
_cell_angle_beta                 88.991(8)
_cell_angle_gamma                75.454(9)
_cell_volume                     478.12(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1313
_cell_measurement_temperature    172.97(10)
_cell_measurement_theta_max      75.5790
_cell_measurement_theta_min      5.0980
_exptl_absorpt_coefficient_mu    3.423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             246
_exptl_crystal_size_length       0.500
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_size_rad          0.070
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3064
_diffrn_reflns_theta_full        75.83
_diffrn_reflns_theta_max         75.83
_diffrn_reflns_theta_min         5.11
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  38.00   1.00    1.00    --  -40.56  19.00 150.00  109
  2  ω   -115.00 -34.00   1.00    1.00    --  -40.56 -38.00 -30.00   81
  3  ω      1.00  30.00   1.00    1.00    --   40.56 -99.00-150.00   29
  4  ω     23.00  94.00   1.00    1.00    --   40.56-125.00 -60.00   71
  5  ω     46.00  92.00   1.00    1.00    --   40.56-125.00 150.00   46
  6  ω     40.00  91.00   1.00    1.00    --  111.52 -61.00 150.00   51
  7  ω     82.00 108.00   1.00    1.00    --  111.52  77.00  90.00   26
  8  ω     78.00 144.00   1.00    1.00    --  111.52 -77.00-120.00   66
  9  ω     49.00 112.00   1.00    1.00    --  111.52-125.00 -90.00   63
 10  ω     87.00 174.00   1.00    1.00    --  111.52  45.00 150.00   87
 11  ω     27.00 160.00   1.00    1.00    --  111.52   0.00 120.00  133
 12  ω    130.00 173.00   1.00    1.00    --  111.52  77.00  90.00   43
 13  ω     78.00 118.00   1.00    1.00    --  111.52-125.00  90.00   40
 14  ω     99.00 124.00   1.00    1.00    --  111.52 125.00-180.00   25
 15  ω     42.00  77.00   1.00    1.00    --  111.52-125.00  90.00   35
 16  ω     36.00 128.00   1.00    1.00    --  111.52 -77.00  60.00   92
 17  ω     40.00  79.00   1.00    1.00    --  111.52-125.00 -30.00   39
 18  ω     42.00  69.00   1.00    1.00    --  111.52 -77.00-120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1074569000
_diffrn_orient_matrix_UB_12      -0.1856851000
_diffrn_orient_matrix_UB_13      0.0771863000
_diffrn_orient_matrix_UB_21      0.0491345000
_diffrn_orient_matrix_UB_22      0.0581829000
_diffrn_orient_matrix_UB_23      0.1448729000
_diffrn_orient_matrix_UB_31      -0.1993753000
_diffrn_orient_matrix_UB_32      -0.0278046000
_diffrn_orient_matrix_UB_33      0.0690116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1659
_reflns_number_total             1908
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.79
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1908
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0565
_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     
'calc w=1/[σ²(Fo²)+(0.0804P)²+0.2105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1583
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N005(H005), C7(H7), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.63622(10) 0.77003(9) 0.65875(8) 0.0344(2) Uani 1 d . . .
O3 O 0.7253(3) 0.8630(3) 0.5344(3) 0.0450(6) Uani 1 d . . .
O2 O 0.5103(3) 0.6721(3) 0.6125(3) 0.0501(6) Uani 1 d . . .
O1 O 0.5547(4) 0.8616(3) 0.7748(3) 0.0543(6) Uani 1 d . . .
N005 N 0.2998(3) 0.7893(3) 0.3320(3) 0.0349(5) Uani 1 d . . .
H005 H 0.3732 0.7388 0.4146 0.042 Uiso 1 calc . . R
F2 F 0.9829(4) 0.6719(3) 0.8094(4) 0.0987(12) Uani 1 d . . .
F1 F 0.7905(5) 0.5044(3) 0.8786(3) 0.1006(11) Uani 1 d . . .
F3 F 0.9382(4) 0.5061(3) 0.6666(4) 0.0995(11) Uani 1 d . . .
C6 C 0.0635(4) 0.9543(3) 0.0720(3) 0.0289(6) Uani 1 d . . .
C8 C 0.3855(4) 0.7907(4) 0.1948(3) 0.0340(6) Uani 1 d . . .
C7 C 0.2654(4) 0.8744(4) 0.0625(3) 0.0335(6) Uani 1 d . . .
H7 H 0.3209 0.8769 -0.0340 0.040 Uiso 1 calc . . R
C9 C 0.1053(4) 0.8630(4) 0.3462(3) 0.0372(6) Uani 1 d . . .
H9 H 0.0529 0.8575 0.4439 0.045 Uiso 1 calc . . R
C10 C -0.0165(4) 0.9462(4) 0.2182(3) 0.0341(6) Uani 1 d . . .
H10 H -0.1516 0.9969 0.2284 0.041 Uiso 1 calc . . R
C11 C 0.6037(4) 0.7034(5) 0.1950(4) 0.0466(8) Uani 1 d . . .
H11A H 0.6751 0.7294 0.2747 0.070 Uiso 1 calc . . GR
H11B H 0.6562 0.7422 0.0965 0.070 Uiso 1 calc . . GR
H11C H 0.6202 0.5823 0.2139 0.070 Uiso 1 calc . . GR
C13 C 0.8463(6) 0.6054(4) 0.7594(5) 0.0591(11) Uani 1 d . . .


_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
S1 O3 1.424(2) . ?
S1 O2 1.446(2) . ?
S1 O1 1.437(2) . ?
S1 C13 1.808(4) . ?
N005 H005 0.8600 . ?
N005 C8 1.342(4) . ?
N005 C9 1.339(4) . ?
F2 C13 1.329(4) . ?
F1 C13 1.314(5) . ?
F3 C13 1.334(5) . ?
C6 C6 1.501(5) 2_575 ?
C6 C7 1.389(4) . ?
C6 C10 1.395(4) . ?
C8 C7 1.389(4) . ?
C8 C11 1.493(4) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.366(4) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 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
O3 S1 O2 114.61(14) . . ?
O3 S1 O1 115.24(15) . . ?
O3 S1 C13 103.97(18) . . ?
O2 S1 C13 102.43(15) . . ?
O1 S1 O2 114.80(15) . . ?
O1 S1 C13 103.44(18) . . ?
C8 N005 H005 118.5 . . ?
C9 N005 H005 118.5 . . ?
C9 N005 C8 123.1(3) . . ?
C7 C6 C6 120.3(3) . 2_575 ?
C7 C6 C10 118.2(3) . . ?
C10 C6 C6 121.4(3) . 2_575 ?
N005 C8 C7 117.8(2) . . ?
N005 C8 C11 117.7(3) . . ?
C7 C8 C11 124.5(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
N005 C9 H9 119.7 . . ?
N005 C9 C10 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C6 C10 H10 120.3 . . ?
C9 C10 C6 119.4(2) . . ?
C9 C10 H10 120.3 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F2 C13 S1 111.4(2) . . ?
F2 C13 F3 107.2(4) . . ?
F1 C13 S1 112.3(3) . . ?
F1 C13 F2 108.1(3) . . ?
F1 C13 F3 106.5(3) . . ?
F3 C13 S1 111.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.711
_oxdiff_exptl_absorpt_empirical_full_min 0.475
####################################################################### 
# 
# 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_lcc-ca36_sq
_database_code_depnum_ccdc_archive 'CCDC 1996369'
loop_
_audit_author_name
_audit_author_address
'liang zhao'
;Tsinghua University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C55 H53 Ag5 F3 N17 O3 S, 2(C F3 O3 S)'
_chemical_formula_sum            'C57 H53 Ag5 F9 N17 O9 S3'
_chemical_formula_weight         1926.69
_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'
N N 0.0311 0.0180 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   25.7535(5)
_cell_length_b                   24.5293(6)
_cell_length_c                   24.9163(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.174(2)
_cell_angle_gamma                90
_cell_volume                     15736.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10929
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      70.8510
_cell_measurement_theta_min      4.2730
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.071
_exptl_absorpt_coefficient_mu    11.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             7600
_exptl_crystal_size_length       0.300
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.060
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30754
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.599
_diffrn_reflns_theta_min         3.604
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  19.00   1.00    5.00    --  -40.81  77.00-180.00   91
  2  ω   -114.00 -18.00   1.00    5.00    --  -40.81 -38.00-150.00   96
  3  ω     24.00  63.00   1.00    5.00    --   40.81-125.00  90.00   39
  4  ω     30.00  95.00   1.00   16.00    --  100.91 -95.00 -60.00   65
  5  ω    106.00 172.00   1.00   16.00    --  100.91 125.00-180.00   66
  6  ω     78.00 118.00   1.00   16.00    --  100.91-125.00  30.00   40
  7  ω     79.00 158.00   1.00   16.00    --  100.91  61.00-180.00   79
  8  ω     76.00 167.00   1.00   16.00    --  100.91  61.00-120.00   91
  9  ω     52.00 129.00   1.00   16.00    --  100.91 -61.00  90.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11488
_reflns_number_total             14867
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         14867
_refine_ls_number_restraints     380
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.059
_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)+(0.1074P)²+199.4885P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2182
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N-C31
 2.42 with sigma of 0.02
 C02F-C31
 2.6 with sigma of 0.02
 C31-N
 2.6 with sigma of 0.02
 C31-C02F
 2.4 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(F020) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F17A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F16A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F17A) \\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F02U) \\sim Ueq,
Uanis(O01Y) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(S009)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(Ag)=1-FVAR(1)
 Sof(Ag04)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C00Z(H00Z), C012(H012), C013(H013), C016(H016), C019(H019), C01G(H01G),
 C01L(H01L), C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R), C01U(H01U),
 C01V(H01V), C01Z(H01Z), C021(H021), C023(H023), C024(H024), C026(H026),
 C027(H027), C028(H028), C02B(H02G), C02D(H02H), C02F(H02I), C02G(H02J),
 C02H(H02K), C02K(H02O)
6.b Idealised Me refined as rotating group:
 C01K(H01A,H01B,H01C), C01W(H01D,H01E,H01F), C025(H02A,H02B,H02C), C02A(H02D,
 H02E,H02F), C02J(H02L,H02M,H02N), C02L(H02P,H02Q,H02R), C02M(H02S,H02T,H02U),
 C02O(H02V,H02W,H02X), C31(H31A,H31B,H31C)
;
_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
Ag01 Ag 0.42025(2) 0.67689(2) 0.24914(2) 0.04339(16) Uani 1 1 d . U . . .
Ag02 Ag 0.57059(3) 0.68985(3) 0.27025(3) 0.05490(19) Uani 1 1 d . U . . .
Ag03 Ag 0.52203(3) 0.58833(3) 0.32943(3) 0.0635(2) Uani 1 1 d . U . . .
Ag04 Ag 0.47369(3) 0.65523(8) 0.39999(3) 0.0678(4) Uani 0.949(4) 1 d . U P A 1
Ag05 Ag 0.52433(3) 0.75831(3) 0.33836(3) 0.0721(2) Uani 1 1 d . U . . .
S06 S 0.30049(8) 0.69643(11) 0.15019(8) 0.0559(5) Uani 1 1 d . U . . .
S007 S 0.62910(11) 0.86661(12) 0.28696(12) 0.0721(6) Uani 1 1 d . U . . .
S009 S 0.4526(3) 0.5241(2) 0.01731(19) 0.1356(14) Uani 1 1 d . U . . .
F00A F 0.3385(2) 0.6499(3) 0.0653(2) 0.0762(15) Uani 1 1 d . U . . .
F00B F 0.2560(3) 0.6614(3) 0.0612(2) 0.0825(16) Uani 1 1 d . U . . .
N00C N 0.4588(3) 0.7472(3) 0.2185(3) 0.0465(10) Uani 1 1 d . U . . .
N00D N 0.6348(3) 0.5817(3) 0.2679(3) 0.0488(12) Uani 1 1 d . U . . .
N00E N 0.5814(3) 0.6705(3) 0.1873(3) 0.0554(11) Uani 1 1 d . U . . .
N00F N 0.3970(3) 0.6071(3) 0.2945(3) 0.0515(11) Uani 1 1 d . U . . .
N00G N 0.5176(3) 0.5299(4) 0.2640(3) 0.0605(11) Uani 1 1 d . U . . .
F00H F 0.2892(3) 0.5981(3) 0.1109(3) 0.0873(16) Uani 1 1 d . U . . .
O00I O 0.3429(2) 0.6747(3) 0.1814(3) 0.0604(14) Uani 1 1 d . U . . .
F00J F 0.6554(3) 0.9244(4) 0.3713(3) 0.111(2) Uani 1 1 d . U . . .
N00L N 0.4851(3) 0.7486(3) 0.4713(3) 0.0470(12) Uani 1 1 d . U . . .
N00M N 0.4584(4) 0.8115(4) 0.3531(3) 0.0746(14) Uani 1 1 d . U . . .
N00N N 0.4082(3) 0.7993(3) 0.2758(3) 0.0544(13) Uani 1 1 d . U . . .
N00O N 0.3982(4) 0.6736(5) 0.4319(4) 0.0927(17) Uani 1 1 d . U . . .
N00P N 0.4985(3) 0.6907(3) 0.1557(3) 0.0502(12) Uani 1 1 d . U . . .
O00Q O 0.3094(3) 0.7469(3) 0.1247(3) 0.0765(17) Uani 1 1 d . U . . .
N00R N 0.4362(3) 0.5539(3) 0.2283(3) 0.0575(13) Uani 1 1 d . U . . .
N00S N 0.5157(3) 0.8224(3) 0.4257(3) 0.0590(13) Uani 1 1 d . U . . .
N00T N 0.5958(3) 0.5091(4) 0.3077(3) 0.0638(14) Uani 1 1 d . U . . .
O00U O 0.2511(3) 0.6902(4) 0.1752(3) 0.082(2) Uani 1 1 d . U . . .
N00V N 0.3531(3) 0.6665(4) 0.3512(3) 0.0588(14) Uani 1 1 d . U . . .
N00W N 0.4489(3) 0.6739(3) 0.5120(3) 0.0577(13) Uani 1 1 d . U . . .
N00X N 0.6640(3) 0.6571(3) 0.2254(4) 0.0653(15) Uani 1 1 d . U . . .
C00Y C 0.4978(3) 0.7413(3) 0.1834(3) 0.0456(11) Uani 1 1 d . U . . .
C00Z C 0.4953(4) 0.4981(4) 0.1762(3) 0.0579(17) Uani 1 1 d . U . . .
H00Z H 0.4713 0.4960 0.1468 0.069 Uiso 1 1 calc R . . . .
C010 C 0.5633(4) 0.5056(4) 0.2610(4) 0.0534(13) Uani 1 1 d . U . . .
C011 C 0.4127(3) 0.8192(3) 0.3273(4) 0.0487(13) Uani 1 1 d . U . . .
C012 C 0.5328(4) 0.7830(4) 0.1743(3) 0.0516(15) Uani 1 1 d . U . . .
H012 H 0.5604 0.7780 0.1499 0.062 Uiso 1 1 calc R . . . .
C013 C 0.3707(4) 0.8432(4) 0.3533(4) 0.0605(18) Uani 1 1 d . U . . .
H013 H 0.3384 0.8485 0.3349 0.073 Uiso 1 1 calc R . . . .
C014 C 0.6383(4) 0.5425(4) 0.3049(4) 0.0568(16) Uani 1 1 d . U . . .
C015 C 0.6729(3) 0.6180(4) 0.2626(4) 0.0531(14) Uani 1 1 d . U . . .
C016 C 0.5272(4) 0.8320(4) 0.2009(4) 0.0543(16) Uani 1 1 d . U . . .
H016 H 0.5514 0.8606 0.1956 0.065 Uiso 1 1 calc R . . . .
C017 C 0.4828(4) 0.5261(4) 0.2227(3) 0.0543(15) Uani 1 1 d . U . . .
C018 C 0.4527(3) 0.7961(4) 0.2428(3) 0.0471(11) Uani 1 1 d . U . . .
C019 C 0.4067(4) 0.5117(4) 0.3122(4) 0.065(2) Uani 1 1 d . U . . .
H019 H 0.4182 0.4766 0.3015 0.078 Uiso 1 1 calc R . . . .
C01A C 0.4648(4) 0.8287(4) 0.4050(4) 0.0519(14) Uani 1 1 d . U . . .
C01B C 0.4142(4) 0.5567(4) 0.2796(3) 0.0529(13) Uani 1 1 d . U . . .
C01C C 0.4914(4) 0.7089(4) 0.5081(3) 0.0519(14) Uani 1 1 d . U . . .
C01F C 0.5778(3) 0.6920(4) 0.3563(4) 0.0568(5) Uani 1 1 d . U . . .
C01G C 0.5782(4) 0.4753(4) 0.2166(4) 0.0621(19) Uani 1 1 d . U . . .
H01G H 0.6106 0.4569 0.2159 0.075 Uiso 1 1 calc R . . . .
C01H C 0.5453(3) 0.6644(4) 0.1482(3) 0.0477(14) Uani 1 1 d . U . . .
C01I C 0.5237(4) 0.7835(4) 0.4650(3) 0.0554(16) Uani 1 1 d . U . . .
C01J C 0.4012(4) 0.6886(4) 0.4841(4) 0.0555(15) Uani 1 1 d . U . . .
C01K C 0.4557(4) 0.6839(4) 0.1146(4) 0.060(2) Uani 1 1 d . U . . .
H01A H 0.4246 0.7032 0.1264 0.090 Uiso 1 1 calc GR . . . .
H01B H 0.4478 0.6451 0.1101 0.090 Uiso 1 1 calc GR . . . .
H01C H 0.4667 0.6991 0.0802 0.090 Uiso 1 1 calc GR . . . .
C01L C 0.3820(4) 0.5189(4) 0.3612(4) 0.067(2) Uani 1 1 d . U . . .
H01L H 0.3774 0.4886 0.3844 0.080 Uiso 1 1 calc R . . . .
C01M C 0.3717(3) 0.6132(4) 0.3402(4) 0.0511(12) Uani 1 1 d . U . . .
C01N C 0.5435(4) 0.4734(4) 0.1735(4) 0.0639(19) Uani 1 1 d . U . . .
H01N H 0.5529 0.4548 0.1417 0.077 Uiso 1 1 calc R . . . .
C01O C 0.6284(4) 0.6468(4) 0.1824(4) 0.0593(17) Uani 1 1 d . U . . .
C01P C 0.3773(4) 0.8590(5) 0.4061(5) 0.071(2) Uani 1 1 d . U . . .
H01P H 0.3488 0.8737 0.4249 0.085 Uiso 1 1 calc R . . . .
C01Q C 0.5376(4) 0.7012(5) 0.5379(4) 0.066(2) Uani 1 1 d . U . . .
H01Q H 0.5412 0.6722 0.5630 0.079 Uiso 1 1 calc R . . . .
C01R C 0.3643(4) 0.5694(4) 0.3758(4) 0.0633(18) Uani 1 1 d . U . . .
H01R H 0.3476 0.5747 0.4090 0.076 Uiso 1 1 calc R . . . .
C01S C 0.5562(4) 0.6479(4) 0.3835(3) 0.0556(5) Uani 1 1 d . U . . .
C01U C 0.4860(4) 0.8393(4) 0.2356(4) 0.0530(15) Uani 1 1 d . U . . .
H01U H 0.4810 0.8729 0.2536 0.064 Uiso 1 1 calc R . . . .
C01V C 0.7171(4) 0.6174(5) 0.2958(5) 0.073(2) Uani 1 1 d . U . . .
H01V H 0.7438 0.6438 0.2921 0.088 Uiso 1 1 calc R . . . .
C01W C 0.3983(5) 0.5532(4) 0.1833(4) 0.071(3) Uani 1 1 d . U . . .
H01D H 0.4150 0.5660 0.1506 0.106 Uiso 1 1 calc GR . . . .
H01E H 0.3691 0.5773 0.1915 0.106 Uiso 1 1 calc GR . . . .
H01F H 0.3855 0.5160 0.1778 0.106 Uiso 1 1 calc GR . . . .
C01X C 0.3545(4) 0.6847(4) 0.4040(4) 0.0561(16) Uani 1 1 d . U . . .
O01Y O 0.4538(5) 0.5713(6) 0.0419(5) 0.155(4) Uani 1 1 d . U . . .
C01Z C 0.4252(4) 0.8535(4) 0.4321(4) 0.065(2) Uani 1 1 d . U . . .
H01Z H 0.4305 0.8665 0.4677 0.078 Uiso 1 1 calc R . . . .
F020 F 0.7169(4) 0.9075(7) 0.3197(5) 0.191(5) Uani 1 1 d . U . . .
C021 C 0.5711(4) 0.7798(6) 0.4939(4) 0.075(2) Uani 1 1 d . U . . .
H021 H 0.5982 0.8055 0.4892 0.090 Uiso 1 1 calc R . . . .
C022 C 0.2956(4) 0.6488(5) 0.0941(4) 0.0600(11) Uani 1 1 d . U . . .
C023 C 0.5547(5) 0.6326(5) 0.1032(4) 0.068(2) Uani 1 1 d . U . . .
H023 H 0.5291 0.6287 0.0754 0.081 Uiso 1 1 calc R . . . .
C024 C 0.5855(4) 0.6228(5) 0.4260(4) 0.0697(18) Uani 1 1 d . U . . .
H024 H 0.5705 0.5936 0.4454 0.084 Uiso 1 1 calc R . . . .
C025 C 0.3584(4) 0.8085(5) 0.2457(5) 0.073(3) Uani 1 1 d . U . . .
H02A H 0.3299 0.7916 0.2651 0.110 Uiso 1 1 calc GR . . . .
H02B H 0.3605 0.7921 0.2099 0.110 Uiso 1 1 calc GR . . . .
H02C H 0.3521 0.8477 0.2422 0.110 Uiso 1 1 calc GR . . . .
C026 C 0.5765(4) 0.7366(6) 0.5295(4) 0.076(2) Uani 1 1 d . U . . .
H026 H 0.6085 0.7318 0.5485 0.091 Uiso 1 1 calc R . . . .
C027 C 0.3137(4) 0.7140(5) 0.4271(5) 0.070(2) Uani 1 1 d . U . . .
H027 H 0.2833 0.7232 0.4069 0.084 Uiso 1 1 calc R . . . .
C028 C 0.6817(4) 0.5393(5) 0.3402(5) 0.077(3) Uani 1 1 d . U . . .
H028 H 0.6838 0.5121 0.3673 0.093 Uiso 1 1 calc R . . . .
O029 O 0.6002(7) 0.8317(6) 0.3167(5) 0.186(6) Uani 1 1 d . U . . .
C02A C 0.3075(4) 0.6832(6) 0.3181(5) 0.078(3) Uani 1 1 d . U . . .
H02D H 0.3139 0.6751 0.2803 0.117 Uiso 1 1 calc GR . . . .
H02E H 0.3017 0.7224 0.3224 0.117 Uiso 1 1 calc GR . . . .
H02F H 0.2768 0.6631 0.3296 0.117 Uiso 1 1 calc GR . . . .
C02B C 0.3633(4) 0.7171(5) 0.5086(5) 0.067(2) Uani 1 1 d . U . . .
H02G H 0.3675 0.7286 0.5449 0.081 Uiso 1 1 calc R . . . .
N N 0.6328(4) 0.6391(5) 0.4391(4) 0.091(2) Uani 1 1 d D U . . .
C02D C 0.7208(4) 0.5768(6) 0.3343(5) 0.084(3) Uani 1 1 d . U . . .
H02H H 0.7509 0.5749 0.3569 0.101 Uiso 1 1 calc R . . . .
O02E O 0.6021(8) 0.9119(5) 0.2704(6) 0.204(7) Uani 1 1 d . U . . .
C02F C 0.6300(4) 0.7087(5) 0.3723(4) 0.0751(18) Uani 1 1 d D U . . .
H02I H 0.6458 0.7389 0.3554 0.090 Uiso 1 1 calc R . . . .
C02G C 0.3196(4) 0.7287(5) 0.4802(5) 0.079(3) Uani 1 1 d . U . . .
H02J H 0.2922 0.7475 0.4972 0.095 Uiso 1 1 calc R . . . .
C02H C 0.6405(5) 0.6165(6) 0.1391(5) 0.098(4) Uani 1 1 d . U . . .
H02K H 0.6745 0.6020 0.1352 0.117 Uiso 1 1 calc R . . . .
C02I C 0.6554(4) 0.6818(6) 0.4104(5) 0.082(2) Uani 1 1 d . U . . .
C02J C 0.7014(5) 0.7024(5) 0.2180(7) 0.101(4) Uani 1 1 d . U . . .
H02L H 0.7354 0.6875 0.2091 0.151 Uiso 1 1 calc GR . . . .
H02M H 0.7044 0.7237 0.2512 0.151 Uiso 1 1 calc GR . . . .
H02N H 0.6889 0.7260 0.1887 0.151 Uiso 1 1 calc GR . . . .
C02K C 0.6016(6) 0.6071(6) 0.1000(5) 0.096(4) Uani 1 1 d . U . . .
H02O H 0.6079 0.5828 0.0711 0.115 Uiso 1 1 calc R . . . .
C02L C 0.5484(5) 0.8716(5) 0.4243(6) 0.095(4) Uani 1 1 d . U . . .
H02P H 0.5423 0.8907 0.3903 0.143 Uiso 1 1 calc GR . . . .
H02Q H 0.5850 0.8611 0.4276 0.143 Uiso 1 1 calc GR . . . .
H02R H 0.5395 0.8956 0.4542 0.143 Uiso 1 1 calc GR . . . .
C02M C 0.4445(6) 0.6405(6) 0.5604(5) 0.087(3) Uani 1 1 d . U . . .
H02S H 0.4763 0.6192 0.5659 0.130 Uiso 1 1 calc GR . . . .
H02T H 0.4147 0.6158 0.5563 0.130 Uiso 1 1 calc GR . . . .
H02U H 0.4394 0.6643 0.5915 0.130 Uiso 1 1 calc GR . . . .
C02O C 0.5974(7) 0.4614(6) 0.3429(5) 0.106(5) Uani 1 1 d . U . . .
H02V H 0.5671 0.4383 0.3352 0.160 Uiso 1 1 calc GR . . . .
H02W H 0.5968 0.4733 0.3804 0.160 Uiso 1 1 calc GR . . . .
H02X H 0.6292 0.4407 0.3367 0.160 Uiso 1 1 calc GR . . . .
C2 C 0.6745(6) 0.8943(7) 0.3329(6) 0.102(2) Uani 1 1 d . U . . .
F02U F 0.3705(6) 0.4603(6) 0.0100(6) 0.177(4) Uani 1 1 d . U . . .
O02W O 0.6563(5) 0.8399(10) 0.2510(8) 0.246(7) Uani 1 1 d . U . . .
F02X F 0.6911(6) 0.8494(6) 0.3692(6) 0.206(5) Uani 1 1 d . U . . .
F17A F 0.3635(7) 0.5241(8) 0.0696(6) 0.211(5) Uani 1 1 d . U . . .
F16A F 0.3567(6) 0.5444(7) -0.0121(6) 0.195(4) Uani 1 1 d . U . . .
C31 C 0.7114(5) 0.6930(10) 0.4290(9) 0.196(8) Uani 1 1 d D U . . .
H31A H 0.7116 0.7220 0.4561 0.294 Uiso 1 1 calc GR . . . .
H31B H 0.7319 0.7045 0.3983 0.294 Uiso 1 1 calc GR . . . .
H31C H 0.7264 0.6598 0.4446 0.294 Uiso 1 1 calc GR . . . .
Ag Ag 0.4749(6) 0.6248(9) 0.4046(5) 0.0507(17) Uani 0.051(4) 1 d . U P A 2
O1 O 0.4608(6) 0.5119(6) -0.0378(5) 0.149(4) Uani 1 1 d . U . . .
O2 O 0.4742(7) 0.4828(8) 0.0564(7) 0.195(5) Uani 1 1 d . U . . .
C1 C 0.3915(10) 0.5173(9) 0.0227(8) 0.135(3) 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
Ag01 N00C 2.138(7) . ?
Ag01 N00F 2.142(7) . ?
Ag01 O00I 2.584(6) . ?
Ag02 Ag03 3.1644(12) . ?
Ag02 Ag05 2.6836(9) . ?
Ag02 N00E 2.144(7) . ?
Ag02 C01F 2.148(9) . ?
Ag03 Ag04 2.7246(13) . ?
Ag03 N00G 2.171(8) . ?
Ag03 C01S 2.163(9) . ?
Ag03 Ag 2.425(16) . ?
Ag04 Ag05 3.246(2) . ?
Ag04 N00O 2.162(9) . ?
Ag04 C01S 2.181(9) . ?
Ag05 N00M 2.178(8) . ?
Ag05 C01F 2.171(9) . ?
S06 O00I 1.431(6) . ?
S06 O00Q 1.412(8) . ?
S06 O00U 1.437(7) . ?
S06 C022 1.823(11) . ?
S007 O029 1.364(12) . ?
S007 O02E 1.370(12) . ?
S007 C2 1.756(14) . ?
S007 O02W 1.322(13) . ?
S009 O01Y 1.310(13) . ?
S009 O1 1.426(12) . ?
S009 O2 1.505(16) . ?
S009 C1 1.59(2) . ?
F00A C022 1.329(11) . ?
F00B C022 1.333(11) . ?
N00C C00Y 1.352(11) . ?
N00C C018 1.354(11) . ?
N00D C014 1.335(12) . ?
N00D C015 1.332(12) . ?
N00E C01H 1.342(11) . ?
N00E C01O 1.352(12) . ?
N00F C01B 1.368(12) . ?
N00F C01M 1.332(12) . ?
N00G C010 1.324(13) . ?
N00G C017 1.355(11) . ?
F00H C022 1.324(12) . ?
F00J C2 1.312(16) . ?
N00L C01C 1.345(12) . ?
N00L C01I 1.324(12) . ?
N00M C011 1.342(12) . ?
N00M C01A 1.369(12) . ?
N00N C011 1.375(12) . ?
N00N C018 1.426(12) . ?
N00N C025 1.490(12) . ?
N00O C01J 1.355(13) . ?
N00O C01X 1.339(13) . ?
N00O Ag 2.417(19) . ?
N00P C00Y 1.422(11) . ?
N00P C01H 1.383(12) . ?
N00P C01K 1.498(11) . ?
N00R C017 1.390(13) . ?
N00R C01B 1.411(12) . ?
N00R C01W 1.471(11) . ?
N00S C01A 1.408(13) . ?
N00S C01I 1.380(13) . ?
N00S C02L 1.470(14) . ?
N00T C010 1.421(12) . ?
N00T C014 1.370(13) . ?
N00T C02O 1.461(15) . ?
N00V C01M 1.420(13) . ?
N00V C01X 1.390(13) . ?
N00V C02A 1.480(12) . ?
N00W C01C 1.396(13) . ?
N00W C01J 1.445(13) . ?
N00W C02M 1.465(13) . ?
N00X C015 1.350(13) . ?
N00X C01O 1.420(13) . ?
N00X C02J 1.483(14) . ?
C00Y C012 1.387(12) . ?
C00Z H00Z 0.9500 . ?
C00Z C017 1.389(13) . ?
C00Z C01N 1.384(15) . ?
C010 C01G 1.395(13) . ?
C011 C013 1.402(13) . ?
C012 H012 0.9500 . ?
C012 C016 1.380(13) . ?
C013 H013 0.9500 . ?
C013 C01P 1.379(16) . ?
C014 C028 1.410(13) . ?
C015 C01V 1.395(13) . ?
C016 H016 0.9500 . ?
C016 C01U 1.395(14) . ?
C018 C01U 1.377(13) . ?
C019 H019 0.9500 . ?
C019 C01B 1.385(13) . ?
C019 C01L 1.400(15) . ?
C01A C01Z 1.376(13) . ?
C01C C01Q 1.402(13) . ?
C01F C01S 1.397(15) . ?
C01F C02F 1.454(13) . ?
C01G H01G 0.9500 . ?
C01G C01N 1.382(14) . ?
C01H C023 1.392(12) . ?
C01I C021 1.407(14) . ?
C01J C02B 1.354(14) . ?
C01K H01A 0.9800 . ?
C01K H01B 0.9800 . ?
C01K H01C 0.9800 . ?
C01L H01L 0.9500 . ?
C01L C01R 1.371(16) . ?
C01M C01R 1.411(13) . ?
C01N H01N 0.9500 . ?
C01O C02H 1.351(15) . ?
C01P H01P 0.9500 . ?
C01P C01Z 1.388(16) . ?
C01Q H01Q 0.9500 . ?
C01Q C026 1.344(16) . ?
C01R H01R 0.9500 . ?
C01S C024 1.428(12) . ?
C01S Ag 2.24(2) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C02D 1.383(18) . ?
C01W H01D 0.9800 . ?
C01W H01E 0.9800 . ?
C01W H01F 0.9800 . ?
C01X C027 1.404(14) . ?
C01Z H01Z 0.9500 . ?
F020 C2 1.192(16) . ?
C021 H021 0.9500 . ?
C021 C026 1.388(18) . ?
C023 H023 0.9500 . ?
C023 C02K 1.365(17) . ?
C024 H024 0.9500 . ?
C024 N 1.318(14) . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 0.9800 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02G 1.376(16) . ?
C028 H028 0.9500 . ?
C028 C02D 1.376(18) . ?
C02A H02D 0.9800 . ?
C02A H02E 0.9800 . ?
C02A H02F 0.9800 . ?
C02B H02G 0.9500 . ?
C02B C02G 1.350(16) . ?
N C02I 1.401(18) . ?
C02D H02H 0.9500 . ?
C02F H02I 0.9500 . ?
C02F C02I 1.318(16) . ?
C02G H02J 0.9500 . ?
C02H H02K 0.9500 . ?
C02H C02K 1.403(18) . ?
C02I C31 1.529(14) . ?
C02J H02L 0.9800 . ?
C02J H02M 0.9800 . ?
C02J H02N 0.9800 . ?
C02K H02O 0.9500 . ?
C02L H02P 0.9800 . ?
C02L H02Q 0.9800 . ?
C02L H02R 0.9800 . ?
C02M H02S 0.9800 . ?
C02M H02T 0.9800 . ?
C02M H02U 0.9800 . ?
C02O H02V 0.9800 . ?
C02O H02W 0.9800 . ?
C02O H02X 0.9800 . ?
C2 F02X 1.48(2) . ?
F02U C1 1.53(2) . ?
F17A C1 1.40(2) . ?
F16A C1 1.40(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O1 O2 1.75(2) 5_665 ?
O2 O1 1.75(2) 5_665 ?

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
N00C Ag01 N00F 165.7(3) . . ?
N00C Ag01 O00I 98.0(2) . . ?
N00F Ag01 O00I 96.2(2) . . ?
Ag05 Ag02 Ag03 90.75(3) . . ?
N00E Ag02 Ag03 109.6(2) . . ?
N00E Ag02 Ag05 144.7(2) . . ?
N00E Ag02 C01F 163.1(3) . . ?
C01F Ag02 Ag03 65.2(3) . . ?
C01F Ag02 Ag05 52.0(2) . . ?
Ag04 Ag03 Ag02 90.97(5) . . ?
N00G Ag03 Ag02 100.7(2) . . ?
N00G Ag03 Ag04 149.8(2) . . ?
N00G Ag03 Ag 143.5(5) . . ?
C01S Ag03 Ag02 66.3(3) . . ?
C01S Ag03 Ag04 51.5(2) . . ?
C01S Ag03 N00G 158.1(3) . . ?
C01S Ag03 Ag 58.2(5) . . ?
Ag Ag03 Ag02 106.2(5) . . ?
Ag03 Ag04 Ag05 88.31(4) . . ?
N00O Ag04 Ag03 142.1(3) . . ?
N00O Ag04 Ag05 112.6(4) . . ?
N00O Ag04 C01S 166.8(4) . . ?
C01S Ag04 Ag03 50.9(2) . . ?
C01S Ag04 Ag05 64.7(3) . . ?
Ag02 Ag05 Ag04 89.97(4) . . ?
N00M Ag05 Ag02 147.0(2) . . ?
N00M Ag05 Ag04 93.7(3) . . ?
C01F Ag05 Ag02 51.2(2) . . ?
C01F Ag05 Ag04 65.0(3) . . ?
C01F Ag05 N00M 155.1(4) . . ?
O00I S06 O00U 113.4(4) . . ?
O00I S06 C022 102.6(4) . . ?
O00Q S06 O00I 116.1(5) . . ?
O00Q S06 O00U 116.3(5) . . ?
O00Q S06 C022 103.1(5) . . ?
O00U S06 C022 102.5(5) . . ?
O029 S007 O02E 113.2(13) . . ?
O029 S007 C2 104.6(8) . . ?
O02E S007 C2 102.1(8) . . ?
O02W S007 O029 111.0(13) . . ?
O02W S007 O02E 118.1(15) . . ?
O02W S007 C2 106.2(8) . . ?
O01Y S009 O1 129.3(11) . . ?
O01Y S009 O2 106.7(10) . . ?
O01Y S009 C1 93.9(10) . . ?
O1 S009 O2 115.0(11) . . ?
O1 S009 C1 103.0(10) . . ?
O2 S009 C1 103.1(11) . . ?
C00Y N00C Ag01 120.1(6) . . ?
C00Y N00C C018 118.4(8) . . ?
C018 N00C Ag01 119.7(6) . . ?
C015 N00D C014 120.7(8) . . ?
C01H N00E Ag02 128.5(6) . . ?
C01H N00E C01O 119.7(8) . . ?
C01O N00E Ag02 108.5(6) . . ?
C01B N00F Ag01 119.0(6) . . ?
C01M N00F Ag01 120.5(6) . . ?
C01M N00F C01B 120.0(8) . . ?
C010 N00G Ag03 107.8(6) . . ?
C010 N00G C017 120.1(8) . . ?
C017 N00G Ag03 129.8(7) . . ?
S06 O00I Ag01 156.5(5) . . ?
C01I N00L C01C 117.9(8) . . ?
C011 N00M Ag05 133.0(7) . . ?
C011 N00M C01A 119.8(8) . . ?
C01A N00M Ag05 105.4(6) . . ?
C011 N00N C018 120.3(7) . . ?
C011 N00N C025 118.1(8) . . ?
C018 N00N C025 114.3(8) . . ?
C01J N00O Ag04 112.1(7) . . ?
C01J N00O Ag 112.0(7) . . ?
C01X N00O Ag04 127.3(7) . . ?
C01X N00O C01J 118.2(9) . . ?
C01X N00O Ag 129.7(8) . . ?
C00Y N00P C01K 114.4(7) . . ?
C01H N00P C00Y 119.5(7) . . ?
C01H N00P C01K 119.1(7) . . ?
C017 N00R C01B 118.5(7) . . ?
C017 N00R C01W 118.6(8) . . ?
C01B N00R C01W 114.8(9) . . ?
C01A N00S C02L 115.5(9) . . ?
C01I N00S C01A 117.4(8) . . ?
C01I N00S C02L 120.5(9) . . ?
C010 N00T C02O 116.8(9) . . ?
C014 N00T C010 116.8(8) . . ?
C014 N00T C02O 119.8(9) . . ?
C01M N00V C02A 114.4(9) . . ?
C01X N00V C01M 118.6(7) . . ?
C01X N00V C02A 116.3(8) . . ?
C01C N00W C01J 118.3(8) . . ?
C01C N00W C02M 118.4(9) . . ?
C01J N00W C02M 117.1(9) . . ?
C015 N00X C01O 119.3(8) . . ?
C015 N00X C02J 121.2(9) . . ?
C01O N00X C02J 116.7(10) . . ?
N00C C00Y N00P 115.0(7) . . ?
N00C C00Y C012 121.6(8) . . ?
C012 C00Y N00P 123.4(8) . . ?
C017 C00Z H00Z 120.6 . . ?
C01N C00Z H00Z 120.6 . . ?
C01N C00Z C017 118.8(9) . . ?
N00G C010 N00T 115.8(8) . . ?
N00G C010 C01G 123.0(9) . . ?
C01G C010 N00T 121.1(9) . . ?
N00M C011 N00N 117.0(8) . . ?
N00M C011 C013 121.0(9) . . ?
N00N C011 C013 121.9(9) . . ?
C00Y C012 H012 120.4 . . ?
C016 C012 C00Y 119.2(9) . . ?
C016 C012 H012 120.4 . . ?
C011 C013 H013 120.7 . . ?
C01P C013 C011 118.6(10) . . ?
C01P C013 H013 120.7 . . ?
N00D C014 N00T 115.1(8) . . ?
N00D C014 C028 120.8(10) . . ?
N00T C014 C028 124.0(10) . . ?
N00D C015 N00X 115.4(8) . . ?
N00D C015 C01V 121.9(10) . . ?
N00X C015 C01V 122.6(9) . . ?
C012 C016 H016 120.1 . . ?
C012 C016 C01U 119.9(9) . . ?
C01U C016 H016 120.1 . . ?
N00G C017 N00R 116.6(8) . . ?
N00G C017 C00Z 120.4(9) . . ?
C00Z C017 N00R 122.9(8) . . ?
N00C C018 N00N 114.1(8) . . ?
N00C C018 C01U 123.1(8) . . ?
C01U C018 N00N 122.8(8) . . ?
C01B C019 H019 120.6 . . ?
C01B C019 C01L 118.9(10) . . ?
C01L C019 H019 120.6 . . ?
N00M C01A N00S 113.9(8) . . ?
N00M C01A C01Z 121.6(9) . . ?
C01Z C01A N00S 124.3(9) . . ?
N00F C01B N00R 115.2(8) . . ?
N00F C01B C019 120.8(9) . . ?
C019 C01B N00R 123.8(9) . . ?
N00L C01C N00W 114.1(8) . . ?
N00L C01C C01Q 123.3(9) . . ?
N00W C01C C01Q 122.6(9) . . ?
Ag02 C01F Ag05 76.8(3) . . ?
C01S C01F Ag02 116.0(6) . . ?
C01S C01F Ag05 115.1(6) . . ?
C01S C01F C02F 117.2(9) . . ?
C02F C01F Ag02 110.0(7) . . ?
C02F C01F Ag05 115.1(8) . . ?
C010 C01G H01G 121.6 . . ?
C01N C01G C010 116.8(10) . . ?
C01N C01G H01G 121.6 . . ?
N00E C01H N00P 116.3(7) . . ?
N00E C01H C023 121.2(9) . . ?
N00P C01H C023 122.5(8) . . ?
N00L C01I N00S 115.5(8) . . ?
N00L C01I C021 122.9(10) . . ?
N00S C01I C021 121.5(9) . . ?
N00O C01J N00W 115.1(8) . . ?
C02B C01J N00O 123.2(10) . . ?
C02B C01J N00W 121.7(9) . . ?
N00P C01K H01A 109.5 . . ?
N00P C01K H01B 109.5 . . ?
N00P C01K H01C 109.5 . . ?
H01A C01K H01B 109.5 . . ?
H01A C01K H01C 109.5 . . ?
H01B C01K H01C 109.5 . . ?
C019 C01L H01L 119.9 . . ?
C01R C01L C019 120.3(9) . . ?
C01R C01L H01L 119.9 . . ?
N00F C01M N00V 116.2(8) . . ?
N00F C01M C01R 121.8(9) . . ?
C01R C01M N00V 121.9(9) . . ?
C00Z C01N H01N 119.6 . . ?
C01G C01N C00Z 120.9(9) . . ?
C01G C01N H01N 119.6 . . ?
N00E C01O N00X 114.9(8) . . ?
N00E C01O C02H 122.1(10) . . ?
C02H C01O N00X 123.0(10) . . ?
C013 C01P H01P 119.7 . . ?
C013 C01P C01Z 120.6(9) . . ?
C01Z C01P H01P 119.7 . . ?
C01C C01Q H01Q 121.4 . . ?
C026 C01Q C01C 117.2(10) . . ?
C026 C01Q H01Q 121.4 . . ?
C01L C01R C01M 118.2(10) . . ?
C01L C01R H01R 120.9 . . ?
C01M C01R H01R 120.9 . . ?
Ag03 C01S Ag04 77.7(3) . . ?
Ag03 C01S Ag 66.7(5) . . ?
C01F C01S Ag03 112.4(6) . . ?
C01F C01S Ag04 115.2(6) . . ?
C01F C01S C024 119.1(9) . . ?
C01F C01S Ag 133.7(8) . . ?
C024 C01S Ag03 111.9(7) . . ?
C024 C01S Ag04 113.4(8) . . ?
C024 C01S Ag 101.4(9) . . ?
C016 C01U H01U 121.1 . . ?
C018 C01U C016 117.8(9) . . ?
C018 C01U H01U 121.1 . . ?
C015 C01V H01V 121.2 . . ?
C02D C01V C015 117.6(11) . . ?
C02D C01V H01V 121.2 . . ?
N00R C01W H01D 109.5 . . ?
N00R C01W H01E 109.5 . . ?
N00R C01W H01F 109.5 . . ?
H01D C01W H01E 109.5 . . ?
H01D C01W H01F 109.5 . . ?
H01E C01W H01F 109.5 . . ?
N00O C01X N00V 115.4(8) . . ?
N00O C01X C027 121.4(10) . . ?
N00V C01X C027 123.2(9) . . ?
C01A C01Z C01P 118.3(10) . . ?
C01A C01Z H01Z 120.9 . . ?
C01P C01Z H01Z 120.9 . . ?
C01I C021 H021 121.6 . . ?
C026 C021 C01I 116.8(11) . . ?
C026 C021 H021 121.6 . . ?
F00A C022 S06 110.9(7) . . ?
F00A C022 F00B 107.3(8) . . ?
F00B C022 S06 111.4(7) . . ?
F00H C022 S06 111.5(7) . . ?
F00H C022 F00A 107.4(9) . . ?
F00H C022 F00B 108.2(9) . . ?
C01H C023 H023 120.9 . . ?
C02K C023 C01H 118.3(10) . . ?
C02K C023 H023 120.9 . . ?
C01S C024 H024 119.2 . . ?
N C024 C01S 121.5(12) . . ?
N C024 H024 119.2 . . ?
N00N C025 H02A 109.5 . . ?
N00N C025 H02B 109.5 . . ?
N00N C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C01Q C026 C021 121.9(10) . . ?
C01Q C026 H026 119.1 . . ?
C021 C026 H026 119.1 . . ?
C01X C027 H027 121.3 . . ?
C02G C027 C01X 117.3(10) . . ?
C02G C027 H027 121.3 . . ?
C014 C028 H028 121.0 . . ?
C02D C028 C014 118.0(11) . . ?
C02D C028 H028 121.0 . . ?
N00V C02A H02D 109.5 . . ?
N00V C02A H02E 109.5 . . ?
N00V C02A H02F 109.5 . . ?
H02D C02A H02E 109.5 . . ?
H02D C02A H02F 109.5 . . ?
H02E C02A H02F 109.5 . . ?
C01J C02B H02G 120.9 . . ?
C02G C02B C01J 118.3(11) . . ?
C02G C02B H02G 120.9 . . ?
C024 N C02I 119.6(10) . . ?
C01V C02D H02H 119.5 . . ?
C028 C02D C01V 121.0(10) . . ?
C028 C02D H02H 119.5 . . ?
C01F C02F H02I 120.0 . . ?
C02I C02F C01F 120.1(13) . . ?
C02I C02F H02I 120.0 . . ?
C027 C02G H02J 119.2 . . ?
C02B C02G C027 121.5(10) . . ?
C02B C02G H02J 119.2 . . ?
C01O C02H H02K 120.9 . . ?
C01O C02H C02K 118.1(11) . . ?
C02K C02H H02K 120.9 . . ?
N C02I C31 112.2(10) . . ?
C02F C02I N 122.3(10) . . ?
C02F C02I C31 125.4(14) . . ?
N00X C02J H02L 109.5 . . ?
N00X C02J H02M 109.5 . . ?
N00X C02J H02N 109.5 . . ?
H02L C02J H02M 109.5 . . ?
H02L C02J H02N 109.5 . . ?
H02M C02J H02N 109.5 . . ?
C023 C02K C02H 120.3(10) . . ?
C023 C02K H02O 119.8 . . ?
C02H C02K H02O 119.8 . . ?
N00S C02L H02P 109.5 . . ?
N00S C02L H02Q 109.5 . . ?
N00S C02L H02R 109.5 . . ?
H02P C02L H02Q 109.5 . . ?
H02P C02L H02R 109.5 . . ?
H02Q C02L H02R 109.5 . . ?
N00W C02M H02S 109.5 . . ?
N00W C02M H02T 109.5 . . ?
N00W C02M H02U 109.5 . . ?
H02S C02M H02T 109.5 . . ?
H02S C02M H02U 109.5 . . ?
H02T C02M H02U 109.5 . . ?
N00T C02O H02V 109.5 . . ?
N00T C02O H02W 109.5 . . ?
N00T C02O H02X 109.5 . . ?
H02V C02O H02W 109.5 . . ?
H02V C02O H02X 109.5 . . ?
H02W C02O H02X 109.5 . . ?
F00J C2 S007 116.0(10) . . ?
F00J C2 F02X 94.6(13) . . ?
F020 C2 S007 121.8(12) . . ?
F020 C2 F00J 114.1(13) . . ?
F020 C2 F02X 96.5(15) . . ?
F02X C2 S007 106.9(11) . . ?
C02I C31 H31A 109.5 . . ?
C02I C31 H31B 109.5 . . ?
C02I C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N00O Ag Ag03 145.5(6) . . ?
C01S Ag Ag03 55.0(4) . . ?
C01S Ag N00O 135.5(11) . . ?
S009 O1 O2 113.6(11) . 5_665 ?
S009 O2 O1 96.9(12) . 5_665 ?
F02U C1 S009 115.2(15) . . ?
F17A C1 S009 125.9(17) . . ?
F17A C1 F02U 95.5(17) . . ?
F17A C1 F16A 97.2(18) . . ?
F16A C1 S009 121.3(17) . . ?
F16A C1 F02U 95.0(17) . . ?

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
Ag01 N00C C00Y N00P 20.8(9) . . . . ?
Ag01 N00C C00Y C012 -161.7(6) . . . . ?
Ag01 N00C C018 N00N -19.4(9) . . . . ?
Ag01 N00C C018 C01U 161.8(6) . . . . ?
Ag01 N00F C01B N00R -13.9(10) . . . . ?
Ag01 N00F C01B C019 170.2(7) . . . . ?
Ag01 N00F C01M N00V 11.3(10) . . . . ?
Ag01 N00F C01M C01R -168.1(7) . . . . ?
Ag02 N00E C01H N00P 24.0(12) . . . . ?
Ag02 N00E C01H C023 -155.0(8) . . . . ?
Ag02 N00E C01O N00X -20.3(11) . . . . ?
Ag02 N00E C01O C02H 160.8(11) . . . . ?
Ag02 C01F C01S Ag03 0.8(8) . . . . ?
Ag02 C01F C01S Ag04 -85.7(7) . . . . ?
Ag02 C01F C01S C024 134.5(7) . . . . ?
Ag02 C01F C01S Ag -77.8(11) . . . . ?
Ag02 C01F C02F C02I -134.1(10) . . . . ?
Ag03 N00G C010 N00T 19.3(10) . . . . ?
Ag03 N00G C010 C01G -164.7(8) . . . . ?
Ag03 N00G C017 N00R -17.7(13) . . . . ?
Ag03 N00G C017 C00Z 158.7(7) . . . . ?
Ag03 C01S C024 N 131.8(10) . . . . ?
Ag04 N00O C01J N00W -18.0(13) . . . . ?
Ag04 N00O C01J C02B 159.7(9) . . . . ?
Ag04 N00O C01X N00V 21.3(16) . . . . ?
Ag04 N00O C01X C027 -157.3(9) . . . . ?
Ag04 C01S C024 N -142.6(9) . . . . ?
Ag05 N00M C011 N00N -15.6(15) . . . . ?
Ag05 N00M C011 C013 160.2(8) . . . . ?
Ag05 N00M C01A N00S 18.6(10) . . . . ?
Ag05 N00M C01A C01Z -165.9(8) . . . . ?
Ag05 C01F C01S Ag03 87.8(6) . . . . ?
Ag05 C01F C01S Ag04 1.3(8) . . . . ?
Ag05 C01F C01S C024 -138.5(7) . . . . ?
Ag05 C01F C01S Ag 9.2(12) . . . . ?
Ag05 C01F C02F C02I 141.5(9) . . . . ?
N00C C00Y C012 C016 -1.1(12) . . . . ?
N00C C018 C01U C016 0.9(12) . . . . ?
N00D C014 C028 C02D -1.8(16) . . . . ?
N00D C015 C01V C02D 1.1(15) . . . . ?
N00E C01H C023 C02K 0.6(17) . . . . ?
N00E C01O C02H C02K -4(2) . . . . ?
N00F C01M C01R C01L -2.9(14) . . . . ?
N00G C010 C01G C01N 2.8(15) . . . . ?
O00I S06 C022 F00A -63.2(8) . . . . ?
O00I S06 C022 F00B 177.3(7) . . . . ?
O00I S06 C022 F00H 56.4(8) . . . . ?
N00L C01C C01Q C026 1.5(14) . . . . ?
N00L C01I C021 C026 1.0(15) . . . . ?
N00M C011 C013 C01P 0.2(15) . . . . ?
N00M C01A C01Z C01P 2.4(16) . . . . ?
N00N C011 C013 C01P 175.8(9) . . . . ?
N00N C018 C01U C016 -177.8(8) . . . . ?
N00O C01J C02B C02G 3.3(18) . . . . ?
N00O C01X C027 C02G -2.8(17) . . . . ?
N00P C00Y C012 C016 176.2(8) . . . . ?
N00P C01H C023 C02K -178.3(11) . . . . ?
O00Q S06 O00I Ag01 43.6(12) . . . . ?
O00Q S06 C022 F00A 57.8(8) . . . . ?
O00Q S06 C022 F00B -61.7(8) . . . . ?
O00Q S06 C022 F00H 177.4(7) . . . . ?
N00S C01A C01Z C01P 177.4(9) . . . . ?
N00S C01I C021 C026 -175.1(10) . . . . ?
N00T C010 C01G C01N 178.6(9) . . . . ?
N00T C014 C028 C02D -177.3(10) . . . . ?
O00U S06 O00I Ag01 -94.9(11) . . . . ?
O00U S06 C022 F00A 178.9(7) . . . . ?
O00U S06 C022 F00B 59.5(8) . . . . ?
O00U S06 C022 F00H -61.4(8) . . . . ?
N00V C01M C01R C01L 177.8(9) . . . . ?
N00V C01X C027 C02G 178.8(11) . . . . ?
N00W C01C C01Q C026 178.0(9) . . . . ?
N00W C01J C02B C02G -179.2(10) . . . . ?
N00X C015 C01V C02D 176.8(10) . . . . ?
N00X C01O C02H C02K 177.4(13) . . . . ?
C00Y N00C C018 N00N 175.4(7) . . . . ?
C00Y N00C C018 C01U -3.4(11) . . . . ?
C00Y N00P C01H N00E 33.2(11) . . . . ?
C00Y N00P C01H C023 -147.8(9) . . . . ?
C00Y C012 C016 C01U -1.4(13) . . . . ?
C010 N00G C017 N00R -178.3(8) . . . . ?
C010 N00G C017 C00Z -1.9(14) . . . . ?
C010 N00T C014 N00D 23.1(12) . . . . ?
C010 N00T C014 C028 -161.2(10) . . . . ?
C010 C01G C01N C00Z -3.3(15) . . . . ?
C011 N00M C01A N00S -174.8(9) . . . . ?
C011 N00M C01A C01Z 0.8(16) . . . . ?
C011 N00N C018 N00C 131.0(8) . . . . ?
C011 N00N C018 C01U -50.2(11) . . . . ?
C011 C013 C01P C01Z 3.0(16) . . . . ?
C012 C016 C01U C018 1.5(13) . . . . ?
C013 C01P C01Z C01A -4.3(16) . . . . ?
C014 N00D C015 N00X -177.2(8) . . . . ?
C014 N00D C015 C01V -1.2(13) . . . . ?
C014 N00T C010 N00G -108.2(10) . . . . ?
C014 N00T C010 C01G 75.7(12) . . . . ?
C014 C028 C02D C01V 1.8(18) . . . . ?
C015 N00D C014 N00T 177.5(8) . . . . ?
C015 N00D C014 C028 1.6(13) . . . . ?
C015 N00X C01O N00E 102.8(11) . . . . ?
C015 N00X C01O C02H -78.3(15) . . . . ?
C015 C01V C02D C028 -1.4(18) . . . . ?
C017 N00G C010 N00T -176.2(8) . . . . ?
C017 N00G C010 C01G -0.2(15) . . . . ?
C017 N00R C01B N00F 134.1(8) . . . . ?
C017 N00R C01B C019 -50.2(13) . . . . ?
C017 C00Z C01N C01G 1.4(15) . . . . ?
C018 N00C C00Y N00P -174.1(7) . . . . ?
C018 N00C C00Y C012 3.4(11) . . . . ?
C018 N00N C011 N00M -30.0(12) . . . . ?
C018 N00N C011 C013 154.2(8) . . . . ?
C019 C01L C01R C01M 0.2(15) . . . . ?
C01A N00M C011 N00N -177.9(9) . . . . ?
C01A N00M C011 C013 -2.1(15) . . . . ?
C01A N00S C01I N00L 13.4(12) . . . . ?
C01A N00S C01I C021 -170.2(9) . . . . ?
C01B N00F C01M N00V -177.1(7) . . . . ?
C01B N00F C01M C01R 3.5(12) . . . . ?
C01B N00R C017 N00G -35.9(12) . . . . ?
C01B N00R C017 C00Z 147.8(9) . . . . ?
C01B C019 C01L C01R 1.7(16) . . . . ?
C01C N00L C01I N00S 178.1(8) . . . . ?
C01C N00L C01I C021 1.8(13) . . . . ?
C01C N00W C01J N00O 84.7(12) . . . . ?
C01C N00W C01J C02B -93.0(11) . . . . ?
C01C C01Q C026 C021 1.5(16) . . . . ?
C01F C01S C024 N -2.1(15) . . . . ?
C01F C02F C02I N -4.2(17) . . . . ?
C01F C02F C02I C31 176.6(16) . . . . ?
C01H N00E C01O N00X 178.4(9) . . . . ?
C01H N00E C01O C02H -0.5(17) . . . . ?
C01H N00P C00Y N00C -138.4(8) . . . . ?
C01H N00P C00Y C012 44.1(11) . . . . ?
C01H C023 C02K C02H -5(2) . . . . ?
C01I N00L C01C N00W -179.9(8) . . . . ?
C01I N00L C01C C01Q -3.1(12) . . . . ?
C01I N00S C01A N00M -110.5(10) . . . . ?
C01I N00S C01A C01Z 74.1(12) . . . . ?
C01I C021 C026 C01Q -2.7(17) . . . . ?
C01J N00O C01X N00V -177.7(10) . . . . ?
C01J N00O C01X C027 3.8(18) . . . . ?
C01J N00W C01C N00L -9.9(11) . . . . ?
C01J N00W C01C C01Q 173.2(8) . . . . ?
C01J C02B C02G C027 -2.2(19) . . . . ?
C01K N00P C00Y N00C 71.2(9) . . . . ?
C01K N00P C00Y C012 -106.3(9) . . . . ?
C01K N00P C01H N00E -177.7(8) . . . . ?
C01K N00P C01H C023 1.2(13) . . . . ?
C01L C019 C01B N00F -1.1(14) . . . . ?
C01L C019 C01B N00R -176.6(9) . . . . ?
C01M N00F C01B N00R 174.3(7) . . . . ?
C01M N00F C01B C019 -1.5(13) . . . . ?
C01M N00V C01X N00O 43.5(13) . . . . ?
C01M N00V C01X C027 -138.0(10) . . . . ?
C01N C00Z C017 N00G 1.3(14) . . . . ?
C01N C00Z C017 N00R 177.5(9) . . . . ?
C01O N00E C01H N00P -178.8(9) . . . . ?
C01O N00E C01H C023 2.2(14) . . . . ?
C01O N00X C015 N00D -24.1(12) . . . . ?
C01O N00X C015 C01V 160.0(9) . . . . ?
C01O C02H C02K C023 7(2) . . . . ?
C01S C01F C02F C02I 1.4(15) . . . . ?
C01S C024 N C02I -0.7(16) . . . . ?
C01W N00R C017 N00G 177.0(9) . . . . ?
C01W N00R C017 C00Z 0.7(14) . . . . ?
C01W N00R C01B N00F -77.6(10) . . . . ?
C01W N00R C01B C019 98.1(11) . . . . ?
C01X N00O C01J N00W 178.2(10) . . . . ?
C01X N00O C01J C02B -4.1(19) . . . . ?
C01X N00V C01M N00F -143.3(8) . . . . ?
C01X N00V C01M C01R 36.1(12) . . . . ?
C01X C027 C02G C02B 2.0(19) . . . . ?
O01Y S009 O1 O2 72.8(16) . . . 5_665 ?
O01Y S009 O2 O1 -90.6(12) . . . 5_665 ?
O01Y S009 C1 F02U -167.1(14) . . . . ?
O01Y S009 C1 F17A -49(2) . . . . ?
O01Y S009 C1 F16A 79.4(18) . . . . ?
C022 S06 O00I Ag01 155.2(10) . . . . ?
C024 N C02I C02F 3.9(18) . . . . ?
C024 N C02I C31 -176.8(15) . . . . ?
C025 N00N C011 N00M -178.6(10) . . . . ?
C025 N00N C011 C013 5.7(13) . . . . ?
C025 N00N C018 N00C -79.3(10) . . . . ?
C025 N00N C018 C01U 99.5(10) . . . . ?
O029 S007 C2 F00J -64.7(17) . . . . ?
O029 S007 C2 F020 148.3(19) . . . . ?
O029 S007 C2 F02X 39.3(15) . . . . ?
C02A N00V C01M N00F 73.4(10) . . . . ?
C02A N00V C01M C01R -107.2(10) . . . . ?
C02A N00V C01X N00O -173.9(11) . . . . ?
C02A N00V C01X C027 4.6(15) . . . . ?
O02E S007 C2 F00J 53.5(17) . . . . ?
O02E S007 C2 F020 -93(2) . . . . ?
O02E S007 C2 F02X 157.5(15) . . . . ?
C02F C01F C01S Ag03 -132.0(7) . . . . ?
C02F C01F C01S Ag04 141.5(7) . . . . ?
C02F C01F C01S C024 1.7(13) . . . . ?
C02F C01F C01S Ag 149.4(9) . . . . ?
C02J N00X C015 N00D 175.6(10) . . . . ?
C02J N00X C015 C01V -0.3(15) . . . . ?
C02J N00X C01O N00E -96.0(12) . . . . ?
C02J N00X C01O C02H 82.9(15) . . . . ?
C02L N00S C01A N00M 98.0(12) . . . . ?
C02L N00S C01A C01Z -77.4(13) . . . . ?
C02L N00S C01I N00L 163.5(10) . . . . ?
C02L N00S C01I C021 -20.1(15) . . . . ?
C02M N00W C01C N00L -161.5(9) . . . . ?
C02M N00W C01C C01Q 21.7(14) . . . . ?
C02M N00W C01J N00O -123.4(12) . . . . ?
C02M N00W C01J C02B 58.9(14) . . . . ?
C02O N00T C010 N00G 100.3(13) . . . . ?
C02O N00T C010 C01G -75.8(14) . . . . ?
C02O N00T C014 N00D 173.7(10) . . . . ?
C02O N00T C014 C028 -10.6(16) . . . . ?
O02W S007 C2 F00J 177.8(17) . . . . ?
O02W S007 C2 F020 31(2) . . . . ?
O02W S007 C2 F02X -78.2(17) . . . . ?
Ag N00O C01J N00W 1.4(13) . . . . ?
Ag N00O C01J C02B 179.0(10) . . . . ?
Ag N00O C01X N00V -1.5(17) . . . . ?
Ag N00O C01X C027 -180.0(11) . . . . ?
Ag C01S C024 N -158.8(10) . . . . ?
O1 S009 O2 O1 59.9(15) . . . 5_665 ?
O1 S009 C1 F02U 61.0(16) . . . . ?
O1 S009 C1 F17A 179.1(19) . . . . ?
O1 S009 C1 F16A -52.5(19) . . . . ?
O2 S009 O1 O2 -69.6(17) . . . 5_665 ?
O2 S009 C1 F02U -58.9(16) . . . . ?
O2 S009 C1 F17A 59(2) . . . . ?
O2 S009 C1 F16A -172.4(17) . . . . ?
C1 S009 O1 O2 179.1(13) . . . 5_665 ?
C1 S009 O2 O1 171.2(11) . . . 5_665 ?

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 -0.535 -0.318 -0.284 4182.0 835.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_y_sq
_database_code_depnum_ccdc_archive 'CCDC 2062351'
loop_
_audit_author_name
_audit_author_address
'Cuicui Li Liang Zhao'
;Tsinghua University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H55 Ag5 N17, 3(C F3 O3 S)'
_chemical_formula_sum            'C62 H55 Ag5 F9 N17 O9 S3'
_chemical_formula_weight         1988.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.1353(5)
_cell_length_b                   21.9159(4)
_cell_length_c                   25.6721(3)
_cell_angle_alpha                90
_cell_angle_beta                 129.9700(10)
_cell_angle_gamma                90
_cell_volume                     16443.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17073
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      71.3320
_cell_measurement_theta_min      4.2140
_shelx_estimated_absorpt_T_max   0.412
_shelx_estimated_absorpt_T_min   0.159
_exptl_absorpt_coefficient_mu    10.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7856
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31666
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.438
_diffrn_reflns_theta_min         3.971
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  26.00   1.00    6.00    --  -40.81  38.00  90.00   90
  2  ω    -65.00  29.00   1.00    6.00    --  -40.81  38.00-150.00   94
  3  ω     13.00  58.00   1.00    6.00    --   40.81 -99.00 -60.00   45
  4  ω     25.00 124.00   1.00   30.00    --  100.91 -77.00-120.00   99
  5  ω     69.00 120.00   1.00   30.00    --  100.91  77.00  90.00   51
  6  ω     92.00 173.00   1.00   30.00    --  100.91  45.00  60.00   81
  7  ω     79.00 170.00   1.00   30.00    --  100.91  61.00   0.00   91
  8  ω    152.00 177.00   1.00   30.00    --  100.91  77.00  90.00   25
  9  ω     78.00 137.00   1.00   30.00    --  100.91  61.00 -60.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0559444000
_diffrn_orient_matrix_UB_12      -0.0235653000
_diffrn_orient_matrix_UB_13      -0.0098020000
_diffrn_orient_matrix_UB_21      -0.0217786000
_diffrn_orient_matrix_UB_22      0.0624557000
_diffrn_orient_matrix_UB_23      0.0138908000
_diffrn_orient_matrix_UB_31      0.0023800000
_diffrn_orient_matrix_UB_32      0.0220714000
_diffrn_orient_matrix_UB_33      -0.0498633000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14304
_reflns_number_total             15519
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         15519
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0969P)²+84.9287P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1656
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C10
 1.4 with sigma of 0.02
 C10-C5
 1.4 with sigma of 0.02
 C9-C17
 1.4 with sigma of 0.02
 C17-C6
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C9, C5, C17, C6, C10, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C136
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C4 \\sim C6 \\sim C17 \\sim C9 \\sim C10 \\sim C5: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(S7A)=1-FVAR(1)
 Sof(S7)=FVAR(1)
 Sof(F5A)=1-FVAR(2)
 Sof(F5)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C36(H36), C38(H38), C56(H56), C57(H57), C63(H63), C64(H64),
 C70(H70), C72(H72), C75(H75), C86(H86), C89(H89), C93(H93), C125(H125), C1(H1),
  C145(H145), C4AA(H4AA), C6AA(H6AA), C7AA(H7AA), C13(H13), C5AA(H5AA),
 C2AA(H2AA), C20(H20), C5BA(H5BA), C8BA(H8BA), C7BA(H7BA), C5(H5), C6(H6),
 C9(H9), C10(H10), C17(H17)
6.b Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C68(H68A,H68B,H68C), C127(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C24(H24A,H24B,H24C), C9AA(H9AA,H9AB,H9AC), C8(H8A,H8B,H8C), C18(H18A,
 H18B,H18C)
;
_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 0.18612(2) 0.76125(2) 0.25320(2) 0.04433(12) Uani 1 1 d . . . . .
Ag2 Ag 0.06369(2) 0.83696(2) 0.11083(2) 0.04325(11) Uani 1 1 d . . . . .
Ag3 Ag 0.19276(2) 0.91053(2) 0.23804(2) 0.05127(13) Uani 1 1 d . . . . .
Ag4 Ag 0.16689(2) 0.89405(2) 0.11343(2) 0.04897(12) Uani 1 1 d . . . . .
Ag5 Ag 0.15723(2) 0.75137(2) 0.12432(2) 0.05075(13) Uani 1 1 d . . . . .
S7 S -0.06132(14) 0.8310(2) 0.0347(2) 0.0376(16) Uani 0.72(4) 1 d . . P A 1
S2 S 0.22955(7) 1.05692(9) 0.21660(12) 0.0789(6) Uani 1 1 d . . . . .
C3 C 0.2089(2) 0.9186(3) 0.3645(3) 0.0486(13) Uani 1 1 d . . . . .
N3 N 0.06849(16) 0.7396(2) 0.1213(2) 0.0426(10) Uani 1 1 d . . . . .
N4 N 0.07762(14) 0.93218(19) 0.1121(2) 0.0375(9) Uani 1 1 d . . . . .
N5 N 0.11665(16) 0.9236(2) 0.0085(2) 0.0439(10) Uani 1 1 d . . . . .
N6 N 0.03838(18) 0.7404(2) 0.0078(2) 0.0513(11) Uani 1 1 d . . . . .
N8 N 0.16896(16) 0.7314(2) 0.3154(2) 0.0441(10) Uani 1 1 d . . . . .
N9 N 0.25178(15) 0.8125(2) 0.3866(2) 0.0467(11) Uani 1 1 d . . . . .
N10 N 0.09198(15) 0.9348(2) 0.2156(2) 0.0410(9) Uani 1 1 d . . . . .
C11 C 0.22414(18) 0.8525(3) 0.2078(3) 0.0403(11) Uani 1 1 d . . . . .
C12 C 0.1226(2) 0.7328(3) -0.0129(3) 0.0537(14) Uani 1 1 d . . . . .
C14 C 0.22045(17) 0.7889(3) 0.2148(2) 0.0401(11) Uani 1 1 d . . . . .
C15 C 0.3041(2) 0.8384(3) 0.2611(3) 0.0518(14) Uani 1 1 d . . . . .
N17 N 0.17146(15) 0.9246(2) 0.2997(2) 0.0407(9) Uani 1 1 d . . . . .
O19 O -0.10124(14) 0.8469(2) -0.0317(2) 0.0596(11) Uani 1 1 d . . . . .
O20 O -0.05362(19) 0.7683(3) 0.0504(3) 0.0742(14) Uani 1 1 d . . . . .
F21 F -0.11147(14) 0.8325(2) 0.0712(2) 0.0797(13) Uani 1 1 d . . . . .
O22 O 0.2242(2) 1.0231(3) 0.2565(3) 0.097(2) Uani 1 1 d . . . B 1
N23 N 0.05378(15) 0.9236(2) 0.0033(2) 0.0430(10) Uani 1 1 d . . . . .
N26 N 0.10271(17) 0.7333(2) 0.0157(2) 0.0501(11) Uani 1 1 d . . . . .
F27 F -0.04075(14) 0.8494(3) 0.1532(2) 0.0901(16) Uani 1 1 d . . . . .
N30 N 0.25072(17) 0.9176(3) 0.3757(3) 0.0541(12) Uani 1 1 d . . . . .
C31 C 0.13017(18) 0.9297(3) 0.2838(3) 0.0422(11) Uani 1 1 d . . . . .
F32 F 0.2997(2) 1.1049(4) 0.2374(4) 0.140(3) Uani 1 1 d . . . . .
C33 C 0.2657(2) 0.8752(3) 0.2298(3) 0.0488(13) Uani 1 1 d . . . . .
H33 H 0.2679 0.9163 0.2234 0.059 Uiso 1 1 calc R . . . .
C35 C 0.27286(19) 0.7593(3) 0.4026(3) 0.0472(13) Uani 1 1 d . . . . .
C36 C 0.0425(2) 0.9272(3) -0.1025(3) 0.0553(15) Uani 1 1 d . . . . .
H36 H 0.0108 0.9268 -0.1301 0.066 Uiso 1 1 calc R . . . .
C37 C 0.07138(19) 0.9258(2) -0.0301(3) 0.0438(12) Uani 1 1 d . . . . .
C38 C 0.09550(19) 1.0146(3) 0.0729(3) 0.0460(12) Uani 1 1 d . . . . .
H38 H 0.0945 1.0316 0.0389 0.055 Uiso 1 1 calc R . . . .
C40 C 0.0610(2) 0.7072(3) 0.0702(3) 0.0486(13) Uani 1 1 d . . . . .
O48 O -0.02095(14) 0.8654(3) 0.0604(2) 0.0632(12) Uani 1 1 d . . . . .
C49 C 0.07680(17) 0.9576(2) 0.0642(3) 0.0393(11) Uani 1 1 d . . . . .
C51 C 0.08654(18) 0.7119(3) 0.1805(3) 0.0437(12) Uani 1 1 d . . . . .
C54 C 0.04788(19) 0.9457(3) 0.1983(3) 0.0504(13) Uani 1 1 d . . . . .
H54A H 0.0397 0.9110 0.2112 0.076 Uiso 1 1 calc GR . . . .
H54B H 0.0250 0.9522 0.1502 0.076 Uiso 1 1 calc GR . . . .
H54C H 0.0499 0.9812 0.2221 0.076 Uiso 1 1 calc GR . . . .
C55 C 0.12770(19) 0.7356(3) 0.2987(3) 0.0436(12) Uani 1 1 d . . . . .
C56 C 0.1161(2) 1.0200(3) 0.1821(3) 0.0485(13) Uani 1 1 d . . . . .
H56 H 0.1294 1.0404 0.2227 0.058 Uiso 1 1 calc R . . . .
C57 C 0.1263(2) 0.9270(3) 0.3336(3) 0.0535(14) Uani 1 1 d . . . . .
H57 H 0.0979 0.9304 0.3224 0.064 Uiso 1 1 calc R . . . .
N58 N 0.29991(16) 0.7791(2) 0.2683(2) 0.0466(10) Uani 1 1 d . . . . .
N59 N 0.24716(17) 0.7087(3) 0.3930(3) 0.0555(12) Uani 1 1 d . . . . .
C60 C 0.0566(2) 0.7414(3) -0.0238(3) 0.0489(13) Uani 1 1 d . . . . .
F61 F 0.3020(3) 1.1069(4) 0.3224(4) 0.150(3) Uani 1 1 d . . . . .
F62 F -0.0830(2) 0.9206(2) 0.0766(3) 0.0969(15) Uani 1 1 d . . . . .
C63 C 0.1216(2) 0.7280(4) 0.3455(3) 0.0615(17) Uani 1 1 d . . . . .
H63 H 0.0928 0.7318 0.3330 0.074 Uiso 1 1 calc R . . . .
C64 C 0.3405(2) 0.8056(4) 0.4357(3) 0.0661(19) Uani 1 1 d . . . . .
H64 H 0.3705 0.8035 0.4523 0.079 Uiso 1 1 calc R . . . .
C66 C 0.2749(2) 0.8633(3) 0.3962(3) 0.0536(15) Uani 1 1 d . . . . .
C67 C 0.2053(2) 0.7170(3) 0.3793(3) 0.0523(14) Uani 1 1 d . . . . .
C68 C 0.0034(2) 0.9216(3) -0.0381(3) 0.0532(14) Uani 1 1 d . . . . .
H68A H -0.0097 0.9588 -0.0635 0.080 Uiso 1 1 calc GR . . . .
H68B H -0.0038 0.9171 -0.0087 0.080 Uiso 1 1 calc GR . . . .
H68C H -0.0088 0.8877 -0.0689 0.080 Uiso 1 1 calc GR . . . .
C69 C -0.0743(2) 0.8605(4) 0.0864(4) 0.0640(17) Uani 1 1 d . . . . .
C70 C 0.2075(2) 0.9154(4) 0.4170(3) 0.0601(16) Uani 1 1 d . . . . .
H70 H 0.2342 0.9109 0.4619 0.072 Uiso 1 1 calc R . . . .
C72 C 0.1155(2) 1.0456(3) 0.1326(3) 0.0516(13) Uani 1 1 d . . . . .
H72 H 0.1286 1.0837 0.1395 0.062 Uiso 1 1 calc R . . . .
C75 C 0.2014(2) 0.7071(4) 0.4290(3) 0.0650(18) Uani 1 1 d . . . . .
H75 H 0.2266 0.6956 0.4728 0.078 Uiso 1 1 calc R . . . .
C82 C 0.09653(17) 0.9632(2) 0.1703(3) 0.0391(11) Uani 1 1 d . . . . .
O84 O 0.2219(3) 1.0203(3) 0.1607(3) 0.101(2) Uani 1 1 d . . . C 1
C86 C 0.0972(3) 0.7432(4) -0.0819(4) 0.0692(19) Uani 1 1 d . . . . .
H86 H 0.1112 0.7424 -0.1011 0.083 Uiso 1 1 calc R . . . .
C89 C 0.2605(2) 0.7545(3) 0.2468(3) 0.0448(12) Uani 1 1 d . . . . .
H89 H 0.2596 0.7130 0.2533 0.054 Uiso 1 1 calc R . . . .
C93 C 0.1591(3) 0.7148(4) 0.4113(4) 0.072(2) Uani 1 1 d . . . . .
H93 H 0.1560 0.7111 0.4442 0.087 Uiso 1 1 calc R . . . .
O101 O 0.2099(2) 1.1152(3) 0.1916(4) 0.098(2) Uani 1 1 d . . . D 1
F103 F 0.3143(2) 1.0230(3) 0.2996(5) 0.155(3) Uani 1 1 d . . . . .
C125 C 0.0302(2) 0.7541(3) -0.0930(3) 0.0616(17) Uani 1 1 d . . . . .
H125 H -0.0009 0.7618 -0.1195 0.074 Uiso 1 1 calc R . . . .
C127 C 0.2701(3) 0.6494(4) 0.4231(5) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.2913 0.6528 0.4718 0.114 Uiso 1 1 calc GR . . . .
H12B H 0.2863 0.6380 0.4075 0.114 Uiso 1 1 calc GR . . . .
H12C H 0.2477 0.6188 0.4097 0.114 Uiso 1 1 calc GR . . . .
C136 C 0.2857(5) 1.0706(4) 0.2732(5) 0.169(9) Uani 1 1 d . U . . .
C1 C 0.0511(3) 0.7549(4) -0.1215(4) 0.072(2) Uani 1 1 d . . . . .
H1 H 0.0339 0.7633 -0.1676 0.087 Uiso 1 1 calc R . . . .
C145 C 0.3200(2) 0.8615(4) 0.4215(3) 0.0619(17) Uani 1 1 d . . . . .
H145 H 0.3357 0.8972 0.4285 0.074 Uiso 1 1 calc R . . . .
S16 S 0.08106(5) 0.15235(8) 0.24551(7) 0.0541(3) Uani 1 1 d . . . . .
O44 O 0.07400(18) 0.1601(3) 0.1835(2) 0.0711(14) Uani 1 1 d . . . . .
O94 O 0.0595(3) 0.1963(4) 0.2577(3) 0.124(3) Uani 1 1 d . . . . .
O126 O 0.0749(3) 0.0922(3) 0.2565(3) 0.095(2) Uani 1 1 d . . . . .
N3AA N 0.09094(17) 0.7487(2) 0.2296(2) 0.0477(11) Uani 1 1 d . . . . .
N1BA N 0.18096(17) 0.8222(3) 0.0299(2) 0.0498(11) Uani 1 1 d . . . . .
N2BA N 0.18487(19) 0.9260(3) 0.0261(3) 0.0574(12) Uani 1 1 d . . . . .
N8AA N 0.1698(2) 0.7202(3) 0.0323(3) 0.0612(13) Uani 1 1 d . . . . .
C7 C 0.2061(2) 0.8699(3) 0.0397(3) 0.0510(14) Uani 1 1 d . . . . .
C0BA C 0.1984(2) 0.7668(3) 0.0422(3) 0.0539(14) Uani 1 1 d . . . . .
C4AA C 0.0991(2) 0.6510(3) 0.1910(3) 0.0584(16) Uani 1 1 d . . . . .
H4AA H 0.1118 0.6321 0.2321 0.070 Uiso 1 1 calc R . . . .
C6AA C 0.0643(3) 0.9293(4) -0.1293(3) 0.0636(17) Uani 1 1 d . . . . .
H6AA H 0.0467 0.9295 -0.1762 0.076 Uiso 1 1 calc R . . . .
C7AA C 0.1114(3) 0.9312(4) -0.0888(3) 0.0651(18) Uani 1 1 d . . . . .
H7AA H 0.1256 0.9353 -0.1076 0.078 Uiso 1 1 calc R . . . .
C13 C 0.2504(2) 0.8633(4) 0.0627(4) 0.0661(18) Uani 1 1 d . . . . .
H13 H 0.2674 0.8971 0.0686 0.079 Uiso 1 1 calc R . . . .
C5AA C 0.0923(3) 0.6186(3) 0.1381(4) 0.071(2) Uani 1 1 d . . . . .
H5AA H 0.1012 0.5780 0.1442 0.086 Uiso 1 1 calc R . . . .
C2AA C 0.3177(2) 0.7527(4) 0.4261(3) 0.0601(17) Uani 1 1 d . . . . .
H2AA H 0.3312 0.7145 0.4346 0.072 Uiso 1 1 calc R . . . .
C19 C 0.0489(2) 0.7700(4) 0.2134(4) 0.0651(18) Uani 1 1 d . . . . .
H19A H 0.0287 0.7856 0.1679 0.098 Uiso 1 1 calc GR . . . .
H19B H 0.0557 0.8017 0.2446 0.098 Uiso 1 1 calc GR . . . .
H19C H 0.0343 0.7367 0.2172 0.098 Uiso 1 1 calc GR . . . .
C20 C 0.0722(3) 0.6474(3) 0.0769(4) 0.0640(17) Uani 1 1 d . . . . .
H20 H 0.0665 0.6261 0.0409 0.077 Uiso 1 1 calc R . . . .
C24 C 0.2090(3) 0.9815(4) 0.0329(5) 0.082(2) Uani 1 1 d . . . . .
H24A H 0.2397 0.9807 0.0754 0.123 Uiso 1 1 calc GR . . . .
H24B H 0.1933 1.0166 0.0316 0.123 Uiso 1 1 calc GR . . . .
H24C H 0.2096 0.9837 -0.0038 0.123 Uiso 1 1 calc GR . . . .
C9AA C 0.1833(4) 0.6562(4) 0.0399(6) 0.097(3) Uani 1 1 d . . . . .
H9AA H 0.1678 0.6323 0.0511 0.145 Uiso 1 1 calc GR . . . .
H9AB H 0.2157 0.6525 0.0755 0.145 Uiso 1 1 calc GR . . . .
H9AC H 0.1751 0.6417 -0.0020 0.145 Uiso 1 1 calc GR . . . .
C6BA C 0.1364(2) 0.9270(3) -0.0199(3) 0.0515(13) Uani 1 1 d . . . . .
C5BA C 0.1655(2) 0.9191(4) 0.4006(3) 0.0645(18) Uani 1 1 d . . . . .
H5BA H 0.1633 0.9164 0.4346 0.077 Uiso 1 1 calc R . . . .
C8BA C 0.2426(3) 0.7555(4) 0.0660(4) 0.0699(19) Uani 1 1 d . . . . .
H8BA H 0.2542 0.7161 0.0745 0.084 Uiso 1 1 calc R . . . .
C8 C 0.2762(3) 0.9756(4) 0.4029(4) 0.074(2) Uani 1 1 d . . . . .
H8A H 0.2972 0.9742 0.4516 0.110 Uiso 1 1 calc GR . . . .
H8B H 0.2551 1.0087 0.3876 0.110 Uiso 1 1 calc GR . . . .
H8C H 0.2929 0.9817 0.3870 0.110 Uiso 1 1 calc GR . . . .
C7BA C 0.2680(3) 0.8060(5) 0.0764(4) 0.078(2) Uani 1 1 d . . . . .
H7BA H 0.2978 0.8007 0.0930 0.093 Uiso 1 1 calc R . . . .
C18 C -0.0111(2) 0.7460(3) -0.0334(3) 0.0620(16) Uani 1 1 d . . . . .
H18A H -0.0259 0.7118 -0.0638 0.093 Uiso 1 1 calc GR . . . .
H18B H -0.0213 0.7831 -0.0593 0.093 Uiso 1 1 calc GR . . . .
H18C H -0.0187 0.7466 -0.0043 0.093 Uiso 1 1 calc GR . . . .
C4 C 0.3484(5) 0.8592(7) 0.2852(11) 0.164(3) Uani 1 1 d . U . . .
C5 C 0.3746(5) 0.8264(8) 0.2751(11) 0.174(4) Uani 1 1 d D U . . .
H5 H 0.3632 0.7885 0.2543 0.209 Uiso 1 1 calc R . . . .
C6 C 0.3708(5) 0.9068(8) 0.3256(12) 0.186(4) Uani 1 1 d D U . . .
H6 H 0.3571 0.9290 0.3392 0.223 Uiso 1 1 calc R . . . .
S7A S -0.0621(8) 0.852(3) 0.0417(10) 0.097(8) Uani 0.28(4) 1 d . . P A 2
C9 C 0.4413(6) 0.8959(8) 0.3333(10) 0.187(4) Uani 1 1 d D U . . .
H9 H 0.4694 0.9087 0.3470 0.225 Uiso 1 1 calc R . . . .
C10 C 0.4169(5) 0.8441(7) 0.2929(11) 0.175(4) Uani 1 1 d D U . . .
H10 H 0.4289 0.8207 0.2774 0.210 Uiso 1 1 calc R . . . .
C17 C 0.4158(5) 0.9262(8) 0.3501(11) 0.188(4) Uani 1 1 d D U . . .
H17 H 0.4290 0.9602 0.3783 0.226 Uiso 1 1 calc R . . . .
F3 F 0.15451(18) 0.1702(3) 0.3721(2) 0.0972(17) Uani 1 1 d . . . . .
F5 F 0.1666(2) 0.1515(7) 0.3023(4) 0.136(6) Uani 0.751(16) 1 d . . P E 1
C16 C 0.1422(4) 0.1631(8) 0.3117(5) 0.135(6) Uani 1 1 d . . . . .
F4 F 0.1490(5) 0.2245(8) 0.2989(5) 0.265(10) Uani 1 1 d . . . . .
F5A F 0.1600(5) 0.0944(7) 0.3237(6) 0.063(7) Uani 0.249(16) 1 d . . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag3 3.3235(6) . ?
Ag1 Ag5 2.7430(6) . ?
Ag1 N8 2.178(5) . ?
Ag1 C14 2.171(5) . ?
Ag2 N3 2.144(5) . ?
Ag2 N4 2.148(4) . ?
Ag3 Ag4 2.6987(6) . ?
Ag3 C11 2.201(5) . ?
Ag3 N17 2.217(4) . ?
Ag4 Ag5 3.1816(6) . ?
Ag4 N5 2.171(4) . ?
Ag4 C11 2.162(5) . ?
Ag5 C14 2.165(5) . ?
Ag5 N26 2.193(5) . ?
S7 O19 1.418(6) . ?
S7 O20 1.409(8) . ?
S7 O48 1.438(7) . ?
S7 C69 1.807(8) . ?
S2 O22 1.381(6) . ?
S2 O84 1.502(7) . ?
S2 O101 1.411(6) . ?
S2 C136 1.670(14) . ?
C3 N17 1.330(7) . ?
C3 N30 1.428(8) . ?
C3 C70 1.384(9) . ?
N3 C40 1.350(8) . ?
N3 C51 1.344(7) . ?
N4 C49 1.332(7) . ?
N4 C82 1.352(7) . ?
N5 C37 1.329(7) . ?
N5 C6BA 1.348(8) . ?
N6 C40 1.438(8) . ?
N6 C60 1.366(8) . ?
N6 C18 1.460(9) . ?
N8 C55 1.342(7) . ?
N8 C67 1.339(7) . ?
N9 C35 1.323(8) . ?
N9 C66 1.342(9) . ?
N10 C31 1.387(7) . ?
N10 C54 1.457(7) . ?
N10 C82 1.425(7) . ?
C11 C14 1.423(8) . ?
C11 C33 1.388(8) . ?
C12 N26 1.350(9) . ?
C12 C86 1.388(9) . ?
C12 N8AA 1.408(9) . ?
C14 C89 1.401(8) . ?
C15 C33 1.389(8) . ?
C15 N58 1.337(8) . ?
C15 C4 1.450(15) . ?
N17 C31 1.354(7) . ?
O19 S7A 1.48(2) . ?
O20 S7A 1.85(6) . ?
F21 C69 1.353(8) . ?
N23 C37 1.388(7) . ?
N23 C49 1.416(7) . ?
N23 C68 1.482(7) . ?
N26 C60 1.364(8) . ?
F27 C69 1.349(8) . ?
N30 C66 1.385(9) . ?
N30 C8 1.475(9) . ?
C31 C57 1.379(8) . ?
F32 C136 1.52(2) . ?
C33 H33 0.9300 . ?
C35 N59 1.393(9) . ?
C35 C2AA 1.409(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.430(8) . ?
C36 C6AA 1.379(10) . ?
C38 H38 0.9300 . ?
C38 C49 1.382(8) . ?
C38 C72 1.375(9) . ?
C40 C20 1.355(9) . ?
O48 S7A 1.35(2) . ?
C51 N3AA 1.413(8) . ?
C51 C4AA 1.386(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C63 1.374(8) . ?
C55 N3AA 1.414(7) . ?
C56 H56 0.9300 . ?
C56 C72 1.377(9) . ?
C56 C82 1.381(8) . ?
C57 H57 0.9300 . ?
C57 C5BA 1.385(9) . ?
N58 C89 1.337(8) . ?
N59 C67 1.408(8) . ?
N59 C127 1.477(9) . ?
C60 C125 1.395(9) . ?
F61 C136 1.267(13) . ?
F62 C69 1.343(10) . ?
F62 S7A 2.15(7) . ?
C63 H63 0.9300 . ?
C63 C93 1.370(10) . ?
C64 H64 0.9300 . ?
C64 C145 1.370(11) . ?
C64 C2AA 1.373(11) . ?
C66 C145 1.395(8) . ?
C67 C75 1.392(9) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 S7A 1.50(4) . ?
C70 H70 0.9300 . ?
C70 C5BA 1.374(10) . ?
C72 H72 0.9300 . ?
C75 H75 0.9300 . ?
C75 C93 1.376(10) . ?
C86 H86 0.9300 . ?
C86 C1 1.378(12) . ?
C89 H89 0.9300 . ?
C93 H93 0.9300 . ?
F103 C136 1.337(11) . ?
C125 H125 0.9300 . ?
C125 C1 1.385(11) . ?
C127 H12A 0.9600 . ?
C127 H12B 0.9600 . ?
C127 H12C 0.9600 . ?
C1 H1 0.9300 . ?
C145 H145 0.9300 . ?
S16 O44 1.444(5) . ?
S16 O94 1.426(7) . ?
S16 O126 1.399(6) . ?
S16 C16 1.812(10) . ?
N3AA C19 1.453(8) . ?
N1BA C7 1.330(9) . ?
N1BA C0BA 1.321(8) . ?
N2BA C7 1.388(9) . ?
N2BA C24 1.466(10) . ?
N2BA C6BA 1.416(8) . ?
N8AA C0BA 1.391(9) . ?
N8AA C9AA 1.463(10) . ?
C7 C13 1.391(9) . ?
C0BA C8BA 1.398(10) . ?
C4AA H4AA 0.9300 . ?
C4AA C5AA 1.400(10) . ?
C6AA H6AA 0.9300 . ?
C6AA C7AA 1.382(11) . ?
C7AA H7AA 0.9300 . ?
C7AA C6BA 1.371(9) . ?
C13 H13 0.9300 . ?
C13 C7BA 1.360(12) . ?
C5AA H5AA 0.9300 . ?
C5AA C20 1.381(11) . ?
C2AA H2AA 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C9AA H9AA 0.9600 . ?
C9AA H9AB 0.9600 . ?
C9AA H9AC 0.9600 . ?
C5BA H5BA 0.9300 . ?
C8BA H8BA 0.9300 . ?
C8BA C7BA 1.381(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7BA H7BA 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C4 C5 1.38(2) . ?
C4 C6 1.33(2) . ?
C5 H5 0.9300 . ?
C5 C10 1.419(14) . ?
C6 H6 0.9300 . ?
C6 C17 1.464(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.412(16) . ?
C9 C17 1.452(16) . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
F3 C16 1.310(10) . ?
F5 C16 1.133(14) . ?
F5 F4 1.72(2) . ?
C16 F4 1.45(2) . ?
C16 F5A 1.60(2) . ?

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
Ag5 Ag1 Ag3 86.458(15) . . ?
N8 Ag1 Ag3 117.56(13) . . ?
N8 Ag1 Ag5 141.55(13) . . ?
C14 Ag1 Ag3 63.80(15) . . ?
C14 Ag1 Ag5 50.66(13) . . ?
C14 Ag1 N8 165.78(18) . . ?
N3 Ag2 N4 164.70(17) . . ?
Ag4 Ag3 Ag1 90.554(17) . . ?
C11 Ag3 Ag1 64.65(15) . . ?
C11 Ag3 Ag4 51.13(13) . . ?
C11 Ag3 N17 149.71(18) . . ?
N17 Ag3 Ag1 87.84(12) . . ?
N17 Ag3 Ag4 147.42(12) . . ?
Ag3 Ag4 Ag5 90.125(17) . . ?
N5 Ag4 Ag3 142.16(12) . . ?
N5 Ag4 Ag5 110.05(13) . . ?
C11 Ag4 Ag3 52.45(14) . . ?
C11 Ag4 Ag5 65.02(15) . . ?
C11 Ag4 N5 165.33(19) . . ?
Ag1 Ag5 Ag4 92.809(16) . . ?
C14 Ag5 Ag1 50.87(14) . . ?
C14 Ag5 Ag4 66.98(14) . . ?
C14 Ag5 N26 157.7(2) . . ?
N26 Ag5 Ag1 150.05(15) . . ?
N26 Ag5 Ag4 97.73(13) . . ?
O19 S7 O48 115.4(4) . . ?
O19 S7 C69 101.9(4) . . ?
O20 S7 O19 116.8(5) . . ?
O20 S7 O48 114.5(4) . . ?
O20 S7 C69 104.0(4) . . ?
O48 S7 C69 101.1(4) . . ?
O22 S2 O84 113.1(4) . . ?
O22 S2 O101 122.3(5) . . ?
O22 S2 C136 99.7(7) . . ?
O84 S2 C136 106.3(7) . . ?
O101 S2 O84 109.3(5) . . ?
O101 S2 C136 104.0(4) . . ?
N17 C3 N30 114.6(5) . . ?
N17 C3 C70 122.8(6) . . ?
C70 C3 N30 122.6(5) . . ?
C40 N3 Ag2 116.9(4) . . ?
C51 N3 Ag2 122.1(4) . . ?
C51 N3 C40 119.7(5) . . ?
C49 N4 Ag2 122.2(4) . . ?
C49 N4 C82 119.3(5) . . ?
C82 N4 Ag2 117.2(3) . . ?
C37 N5 Ag4 128.6(4) . . ?
C37 N5 C6BA 120.4(5) . . ?
C6BA N5 Ag4 109.5(4) . . ?
C40 N6 C18 114.8(5) . . ?
C60 N6 C40 120.1(5) . . ?
C60 N6 C18 118.9(5) . . ?
C55 N8 Ag1 126.0(4) . . ?
C67 N8 Ag1 114.0(4) . . ?
C67 N8 C55 119.1(5) . . ?
C35 N9 C66 118.6(5) . . ?
C31 N10 C54 117.9(4) . . ?
C31 N10 C82 119.1(4) . . ?
C82 N10 C54 113.7(4) . . ?
Ag4 C11 Ag3 76.42(16) . . ?
C14 C11 Ag3 113.7(4) . . ?
C14 C11 Ag4 116.3(4) . . ?
C33 C11 Ag3 112.8(4) . . ?
C33 C11 Ag4 111.8(4) . . ?
C33 C11 C14 118.6(5) . . ?
N26 C12 C86 121.2(7) . . ?
N26 C12 N8AA 115.0(5) . . ?
C86 C12 N8AA 123.8(7) . . ?
Ag5 C14 Ag1 78.48(18) . . ?
C11 C14 Ag1 117.8(4) . . ?
C11 C14 Ag5 111.7(3) . . ?
C89 C14 Ag1 109.4(4) . . ?
C89 C14 Ag5 117.9(4) . . ?
C89 C14 C11 116.2(5) . . ?
C33 C15 C4 124.9(8) . . ?
N58 C15 C33 117.9(5) . . ?
N58 C15 C4 117.1(8) . . ?
C3 N17 Ag3 106.8(4) . . ?
C3 N17 C31 119.4(5) . . ?
C31 N17 Ag3 133.2(4) . . ?
C37 N23 C49 117.4(5) . . ?
C37 N23 C68 118.4(4) . . ?
C49 N23 C68 114.0(5) . . ?
C12 N26 Ag5 106.7(4) . . ?
C12 N26 C60 120.2(5) . . ?
C60 N26 Ag5 129.6(4) . . ?
C3 N30 C8 113.1(6) . . ?
C66 N30 C3 118.4(5) . . ?
C66 N30 C8 119.0(5) . . ?
N17 C31 N10 117.5(5) . . ?
N17 C31 C57 120.8(5) . . ?
C57 C31 N10 121.6(5) . . ?
C11 C33 C15 122.2(6) . . ?
C11 C33 H33 118.9 . . ?
C15 C33 H33 118.9 . . ?
N9 C35 N59 115.4(5) . . ?
N9 C35 C2AA 123.5(6) . . ?
N59 C35 C2AA 121.1(6) . . ?
C37 C36 H36 121.9 . . ?
C6AA C36 H36 121.9 . . ?
C6AA C36 C37 116.2(6) . . ?
N5 C37 N23 116.8(5) . . ?
N5 C37 C36 121.1(5) . . ?
N23 C37 C36 122.0(5) . . ?
C49 C38 H38 120.4 . . ?
C72 C38 H38 120.4 . . ?
C72 C38 C49 119.1(5) . . ?
N3 C40 N6 114.8(5) . . ?
N3 C40 C20 122.2(6) . . ?
C20 C40 N6 123.0(6) . . ?
N4 C49 N23 115.4(5) . . ?
N4 C49 C38 121.6(5) . . ?
C38 C49 N23 122.9(5) . . ?
N3 C51 N3AA 115.6(5) . . ?
N3 C51 C4AA 121.1(6) . . ?
C4AA C51 N3AA 123.3(5) . . ?
N10 C54 H54A 109.5 . . ?
N10 C54 H54B 109.5 . . ?
N10 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C55 C63 122.4(5) . . ?
N8 C55 N3AA 115.4(5) . . ?
C63 C55 N3AA 122.3(5) . . ?
C72 C56 H56 120.7 . . ?
C72 C56 C82 118.6(5) . . ?
C82 C56 H56 120.7 . . ?
C31 C57 H57 120.5 . . ?
C31 C57 C5BA 119.0(6) . . ?
C5BA C57 H57 120.5 . . ?
C15 N58 C89 122.5(5) . . ?
C35 N59 C67 119.8(5) . . ?
C35 N59 C127 119.6(5) . . ?
C67 N59 C127 116.1(6) . . ?
N6 C60 C125 122.2(6) . . ?
N26 C60 N6 117.5(5) . . ?
N26 C60 C125 120.2(6) . . ?
C69 F62 S7A 43.7(8) . . ?
C55 C63 H63 120.9 . . ?
C93 C63 C55 118.2(6) . . ?
C93 C63 H63 120.9 . . ?
C145 C64 H64 119.3 . . ?
C145 C64 C2AA 121.4(6) . . ?
C2AA C64 H64 119.3 . . ?
N9 C66 N30 116.4(5) . . ?
N9 C66 C145 122.0(6) . . ?
N30 C66 C145 121.5(7) . . ?
N8 C67 N59 116.8(5) . . ?
N8 C67 C75 121.6(6) . . ?
C75 C67 N59 121.5(5) . . ?
N23 C68 H68A 109.5 . . ?
N23 C68 H68B 109.5 . . ?
N23 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
F21 C69 S7 110.9(5) . . ?
F21 C69 S7A 120.5(13) . . ?
F27 C69 S7 112.8(5) . . ?
F27 C69 F21 104.3(6) . . ?
F27 C69 S7A 116.5(12) . . ?
F62 C69 S7 111.5(5) . . ?
F62 C69 F21 107.6(6) . . ?
F62 C69 F27 109.4(7) . . ?
F62 C69 S7A 98(2) . . ?
C3 C70 H70 121.1 . . ?
C5BA C70 C3 117.7(6) . . ?
C5BA C70 H70 121.1 . . ?
C38 C72 C56 119.6(6) . . ?
C38 C72 H72 120.2 . . ?
C56 C72 H72 120.2 . . ?
C67 C75 H75 121.0 . . ?
C93 C75 C67 118.0(6) . . ?
C93 C75 H75 121.0 . . ?
N4 C82 N10 115.1(5) . . ?
N4 C82 C56 121.7(5) . . ?
C56 C82 N10 123.1(5) . . ?
C12 C86 H86 120.5 . . ?
C1 C86 C12 119.0(7) . . ?
C1 C86 H86 120.5 . . ?
C14 C89 H89 118.7 . . ?
N58 C89 C14 122.6(5) . . ?
N58 C89 H89 118.7 . . ?
C63 C93 C75 120.6(6) . . ?
C63 C93 H93 119.7 . . ?
C75 C93 H93 119.7 . . ?
C60 C125 H125 120.4 . . ?
C1 C125 C60 119.1(7) . . ?
C1 C125 H125 120.4 . . ?
N59 C127 H12A 109.5 . . ?
N59 C127 H12B 109.5 . . ?
N59 C127 H12C 109.5 . . ?
H12A C127 H12B 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
F32 C136 S2 108.3(7) . . ?
F61 C136 S2 120.9(14) . . ?
F61 C136 F32 99.0(11) . . ?
F61 C136 F103 105.4(8) . . ?
F103 C136 S2 118.2(8) . . ?
F103 C136 F32 101.7(15) . . ?
C86 C1 C125 120.1(7) . . ?
C86 C1 H1 119.9 . . ?
C125 C1 H1 119.9 . . ?
C64 C145 C66 118.2(7) . . ?
C64 C145 H145 120.9 . . ?
C66 C145 H145 120.9 . . ?
O44 S16 C16 103.6(4) . . ?
O94 S16 O44 115.9(4) . . ?
O94 S16 C16 106.4(6) . . ?
O126 S16 O44 113.3(3) . . ?
O126 S16 O94 113.4(6) . . ?
O126 S16 C16 102.4(7) . . ?
C51 N3AA C55 117.2(5) . . ?
C51 N3AA C19 116.9(5) . . ?
C55 N3AA C19 116.5(5) . . ?
C0BA N1BA C7 119.1(5) . . ?
C7 N2BA C24 119.0(6) . . ?
C7 N2BA C6BA 117.5(5) . . ?
C6BA N2BA C24 117.9(6) . . ?
C12 N8AA C9AA 116.8(7) . . ?
C0BA N8AA C12 116.3(5) . . ?
C0BA N8AA C9AA 121.0(7) . . ?
N1BA C7 N2BA 114.4(5) . . ?
N1BA C7 C13 122.0(6) . . ?
N2BA C7 C13 123.5(7) . . ?
N1BA C0BA N8AA 114.7(6) . . ?
N1BA C0BA C8BA 123.2(7) . . ?
N8AA C0BA C8BA 122.1(7) . . ?
C51 C4AA H4AA 120.9 . . ?
C51 C4AA C5AA 118.3(6) . . ?
C5AA C4AA H4AA 120.9 . . ?
C36 C6AA H6AA 118.8 . . ?
C7AA C6AA C36 122.4(6) . . ?
C7AA C6AA H6AA 118.8 . . ?
C6AA C7AA H7AA 121.4 . . ?
C6BA C7AA C6AA 117.3(6) . . ?
C6BA C7AA H7AA 121.4 . . ?
C7 C13 H13 121.0 . . ?
C7BA C13 C7 118.0(7) . . ?
C7BA C13 H13 121.0 . . ?
C4AA C5AA H5AA 120.2 . . ?
C20 C5AA C4AA 119.6(7) . . ?
C20 C5AA H5AA 120.2 . . ?
C35 C2AA H2AA 121.8 . . ?
C64 C2AA C35 116.4(6) . . ?
C64 C2AA H2AA 121.8 . . ?
N3AA C19 H19A 109.5 . . ?
N3AA C19 H19B 109.5 . . ?
N3AA C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C40 C20 C5AA 119.0(6) . . ?
C40 C20 H20 120.5 . . ?
C5AA C20 H20 120.5 . . ?
N2BA C24 H24A 109.5 . . ?
N2BA C24 H24B 109.5 . . ?
N2BA C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8AA C9AA H9AA 109.5 . . ?
N8AA C9AA H9AB 109.5 . . ?
N8AA C9AA H9AC 109.5 . . ?
H9AA C9AA H9AB 109.5 . . ?
H9AA C9AA H9AC 109.5 . . ?
H9AB C9AA H9AC 109.5 . . ?
N5 C6BA N2BA 115.5(5) . . ?
N5 C6BA C7AA 122.4(6) . . ?
C7AA C6BA N2BA 122.1(6) . . ?
C57 C5BA H5BA 119.9 . . ?
C70 C5BA C57 120.2(6) . . ?
C70 C5BA H5BA 119.9 . . ?
C0BA C8BA H8BA 121.9 . . ?
C7BA C8BA C0BA 116.3(7) . . ?
C7BA C8BA H8BA 121.9 . . ?
N30 C8 H8A 109.5 . . ?
N30 C8 H8B 109.5 . . ?
N30 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C7BA C8BA 121.4(7) . . ?
C13 C7BA H7BA 119.3 . . ?
C8BA C7BA H7BA 119.3 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C4 C15 122.8(16) . . ?
C6 C4 C15 124.5(17) . . ?
C6 C4 C5 112.2(15) . . ?
C4 C5 H5 116.3 . . ?
C4 C5 C10 127.4(18) . . ?
C10 C5 H5 116.3 . . ?
C4 C6 H6 118.3 . . ?
C4 C6 C17 123.4(19) . . ?
C17 C6 H6 118.3 . . ?
O19 S7A O20 92(3) . . ?
O19 S7A F62 104(3) . . ?
O19 S7A C69 116(2) . . ?
O20 S7A F62 136.5(10) . . ?
O48 S7A O19 118(2) . . ?
O48 S7A O20 96(3) . . ?
O48 S7A F62 111(3) . . ?
O48 S7A C69 124(2) . . ?
C69 S7A O20 98.3(15) . . ?
C69 S7A F62 38.3(17) . . ?
C10 C9 H9 125.2 . . ?
C10 C9 C17 109.6(15) . . ?
C17 C9 H9 125.2 . . ?
C5 C10 H10 118.9 . . ?
C9 C10 C5 122.1(17) . . ?
C9 C10 H10 118.9 . . ?
C6 C17 H17 117.8 . . ?
C9 C17 C6 124.4(18) . . ?
C9 C17 H17 117.8 . . ?
C16 F5 F4 56.8(11) . . ?
F3 C16 S16 113.1(7) . . ?
F3 C16 F4 100.2(11) . . ?
F3 C16 F5A 95.7(12) . . ?
F5 C16 S16 120.7(8) . . ?
F5 C16 F3 124.1(11) . . ?
F5 C16 F4 82.4(11) . . ?
F4 C16 S16 102.6(12) . . ?
F4 C16 F5A 143.3(14) . . ?
F5A C16 S16 101.0(9) . . ?
C16 F4 F5 40.8(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 N8 C55 C63 -165.8(5) . . . . ?
Ag1 N8 C55 N3AA 13.7(7) . . . . ?
Ag1 N8 C67 N59 -14.8(7) . . . . ?
Ag1 N8 C67 C75 168.9(6) . . . . ?
Ag1 C14 C89 N58 -138.1(5) . . . . ?
Ag2 N3 C40 N6 -16.7(7) . . . . ?
Ag2 N3 C40 C20 165.9(5) . . . . ?
Ag2 N3 C51 N3AA 16.0(7) . . . . ?
Ag2 N3 C51 C4AA -164.8(5) . . . . ?
Ag2 N4 C49 N23 17.5(6) . . . . ?
Ag2 N4 C49 C38 -165.2(4) . . . . ?
Ag2 N4 C82 N10 -18.6(5) . . . . ?
Ag2 N4 C82 C56 165.3(4) . . . . ?
Ag3 C11 C14 Ag1 -0.4(5) . . . . ?
Ag3 C11 C14 Ag5 87.7(4) . . . . ?
Ag3 C11 C14 C89 -133.1(4) . . . . ?
Ag3 C11 C33 C15 133.4(5) . . . . ?
Ag3 N17 C31 N10 -9.2(8) . . . . ?
Ag3 N17 C31 C57 167.8(5) . . . . ?
Ag4 N5 C37 N23 17.5(7) . . . . ?
Ag4 N5 C37 C36 -159.6(5) . . . . ?
Ag4 N5 C6BA N2BA -14.9(6) . . . . ?
Ag4 N5 C6BA C7AA 165.3(6) . . . . ?
Ag4 C11 C14 Ag1 -86.4(4) . . . . ?
Ag4 C11 C14 Ag5 1.7(5) . . . . ?
Ag4 C11 C14 C89 140.9(4) . . . . ?
Ag4 C11 C33 C15 -142.7(5) . . . . ?
Ag5 C14 C89 N58 134.9(5) . . . . ?
Ag5 N26 C60 N6 -25.2(8) . . . . ?
Ag5 N26 C60 C125 150.8(5) . . . . ?
S7 O19 S7A O20 -16.1(17) . . . . ?
S7 O19 S7A O48 81(6) . . . . ?
S7 O19 S7A F62 -155(3) . . . . ?
S7 O19 S7A C69 -116(4) . . . . ?
S7 O20 S7A O19 40(4) . . . . ?
S7 O20 S7A O48 -78(6) . . . . ?
S7 O20 S7A F62 153(6) . . . . ?
S7 O20 S7A C69 156(6) . . . . ?
S7 O48 S7A O19 -71(5) . . . . ?
S7 O48 S7A O20 24(2) . . . . ?
S7 O48 S7A F62 169(3) . . . . ?
S7 O48 S7A C69 128(6) . . . . ?
S7 C69 S7A O19 85(3) . . . . ?
S7 C69 S7A O20 -11(3) . . . . ?
S7 C69 S7A O48 -114(7) . . . . ?
S7 C69 S7A F62 166(4) . . . . ?
C3 N17 C31 N10 -179.0(5) . . . . ?
C3 N17 C31 C57 -2.0(8) . . . . ?
C3 N30 C66 N9 17.3(8) . . . . ?
C3 N30 C66 C145 -166.5(6) . . . . ?
C3 C70 C5BA C57 -1.2(12) . . . . ?
N3 C40 C20 C5AA -0.3(11) . . . . ?
N3 C51 N3AA C55 -149.0(5) . . . . ?
N3 C51 N3AA C19 65.6(7) . . . . ?
N3 C51 C4AA C5AA -0.4(10) . . . . ?
N6 C40 C20 C5AA -177.5(7) . . . . ?
N6 C60 C125 C1 179.4(7) . . . . ?
N8 C55 C63 C93 -1.0(11) . . . . ?
N8 C55 N3AA C51 50.9(7) . . . . ?
N8 C55 N3AA C19 -163.5(6) . . . . ?
N8 C67 C75 C93 -2.4(12) . . . . ?
N9 C35 N59 C67 -11.1(8) . . . . ?
N9 C35 N59 C127 -166.4(6) . . . . ?
N9 C35 C2AA C64 3.6(9) . . . . ?
N9 C66 C145 C64 1.0(10) . . . . ?
N10 C31 C57 C5BA 177.1(6) . . . . ?
C11 C14 C89 N58 -1.7(8) . . . . ?
C12 N26 C60 N6 178.9(5) . . . . ?
C12 N26 C60 C125 -5.2(9) . . . . ?
C12 C86 C1 C125 -2.2(12) . . . . ?
C12 N8AA C0BA N1BA 24.1(8) . . . . ?
C12 N8AA C0BA C8BA -158.3(6) . . . . ?
C14 C11 C33 C15 -3.1(9) . . . . ?
C15 N58 C89 C14 0.2(9) . . . . ?
C15 C4 C5 C10 176.0(18) . . . . ?
C15 C4 C6 C17 179.0(17) . . . . ?
N17 C3 N30 C66 -110.4(6) . . . . ?
N17 C3 N30 C8 103.5(6) . . . . ?
N17 C3 C70 C5BA -0.6(11) . . . . ?
N17 C31 C57 C5BA 0.2(10) . . . . ?
O19 S7 O20 S7A -131(6) . . . . ?
O19 S7 O48 S7A 76(2) . . . . ?
O19 S7 C69 F21 62.2(7) . . . . ?
O19 S7 C69 F27 178.8(6) . . . . ?
O19 S7 C69 F62 -57.6(6) . . . . ?
O19 S7 C69 S7A -73(4) . . . . ?
O20 S7 O19 S7A 156(3) . . . . ?
O20 S7 O48 S7A -145(3) . . . . ?
O20 S7 C69 F21 -59.5(6) . . . . ?
O20 S7 C69 F27 57.0(7) . . . . ?
O20 S7 C69 F62 -179.4(5) . . . . ?
O20 S7 C69 S7A 165(4) . . . . ?
F21 C69 S7A O19 35(5) . . . . ?
F21 C69 S7A O20 -60.6(16) . . . . ?
F21 C69 S7A O48 -163(3) . . . . ?
F21 C69 S7A F62 115.9(15) . . . . ?
O22 S2 C136 F32 176.4(7) . . . . ?
O22 S2 C136 F61 -70.7(12) . . . . ?
O22 S2 C136 F103 61.5(15) . . . . ?
N26 C12 C86 C1 0.7(11) . . . . ?
N26 C12 N8AA C0BA -115.6(6) . . . . ?
N26 C12 N8AA C9AA 91.1(8) . . . . ?
N26 C60 C125 C1 3.6(10) . . . . ?
F27 C69 S7A O19 163(3) . . . . ?
F27 C69 S7A O20 67.1(14) . . . . ?
F27 C69 S7A O48 -36(6) . . . . ?
F27 C69 S7A F62 -116.4(14) . . . . ?
N30 C3 N17 Ag3 11.6(6) . . . . ?
N30 C3 N17 C31 -176.1(5) . . . . ?
N30 C3 C70 C5BA 177.6(7) . . . . ?
N30 C66 C145 C64 -174.9(6) . . . . ?
C31 N10 C82 N4 132.1(5) . . . . ?
C31 N10 C82 C56 -51.9(7) . . . . ?
C31 C57 C5BA C70 1.4(12) . . . . ?
C33 C11 C14 Ag1 135.7(5) . . . . ?
C33 C11 C14 Ag5 -136.2(5) . . . . ?
C33 C11 C14 C89 3.0(7) . . . . ?
C33 C15 N58 C89 -0.1(9) . . . . ?
C33 C15 C4 C5 -137.0(16) . . . . ?
C33 C15 C4 C6 51(3) . . . . ?
C35 N9 C66 N30 177.1(5) . . . . ?
C35 N9 C66 C145 1.0(8) . . . . ?
C35 N59 C67 N8 79.7(8) . . . . ?
C35 N59 C67 C75 -103.9(8) . . . . ?
C36 C6AA C7AA C6BA 4.1(12) . . . . ?
C37 N5 C6BA N2BA 178.3(5) . . . . ?
C37 N5 C6BA C7AA -1.5(9) . . . . ?
C37 N23 C49 N4 -144.5(5) . . . . ?
C37 N23 C49 C38 38.3(7) . . . . ?
C37 C36 C6AA C7AA -1.3(11) . . . . ?
C40 N3 C51 N3AA -176.8(5) . . . . ?
C40 N3 C51 C4AA 2.3(8) . . . . ?
C40 N6 C60 N26 -26.2(8) . . . . ?
C40 N6 C60 C125 157.9(6) . . . . ?
O48 S7 O19 S7A -65(3) . . . . ?
O48 S7 O20 S7A 90(6) . . . . ?
O48 S7 C69 F21 -178.5(5) . . . . ?
O48 S7 C69 F27 -62.0(7) . . . . ?
O48 S7 C69 F62 61.6(6) . . . . ?
O48 S7 C69 S7A 46(4) . . . . ?
C49 N4 C82 N10 174.4(4) . . . . ?
C49 N4 C82 C56 -1.7(7) . . . . ?
C49 N23 C37 N5 40.9(7) . . . . ?
C49 N23 C37 C36 -142.0(5) . . . . ?
C49 C38 C72 C56 -0.8(9) . . . . ?
C51 N3 C40 N6 175.5(5) . . . . ?
C51 N3 C40 C20 -1.9(9) . . . . ?
C51 C4AA C5AA C20 -1.8(12) . . . . ?
C54 N10 C31 N17 -174.7(5) . . . . ?
C54 N10 C31 C57 8.3(8) . . . . ?
C54 N10 C82 N4 -81.9(6) . . . . ?
C54 N10 C82 C56 94.1(6) . . . . ?
C55 N8 C67 N59 175.4(6) . . . . ?
C55 N8 C67 C75 -1.0(10) . . . . ?
C55 C63 C93 C75 -2.5(13) . . . . ?
N58 C15 C33 C11 1.6(9) . . . . ?
N58 C15 C4 C5 41(2) . . . . ?
N58 C15 C4 C6 -130.1(18) . . . . ?
N59 C35 C2AA C64 -178.2(6) . . . . ?
N59 C67 C75 C93 -178.6(7) . . . . ?
C60 N6 C40 N3 128.3(6) . . . . ?
C60 N6 C40 C20 -54.3(9) . . . . ?
C60 C125 C1 C86 0.1(12) . . . . ?
F62 C69 S7A O19 -80(4) . . . . ?
F62 C69 S7A O20 -176.5(7) . . . . ?
F62 C69 S7A O48 81(5) . . . . ?
C63 C55 N3AA C51 -129.5(7) . . . . ?
C63 C55 N3AA C19 16.0(9) . . . . ?
C66 N9 C35 N59 178.4(5) . . . . ?
C66 N9 C35 C2AA -3.4(8) . . . . ?
C67 N8 C55 C63 2.8(9) . . . . ?
C67 N8 C55 N3AA -177.7(5) . . . . ?
C67 C75 C93 C63 4.1(13) . . . . ?
C68 N23 C37 N5 -175.9(5) . . . . ?
C68 N23 C37 C36 1.1(8) . . . . ?
C68 N23 C49 N4 70.7(6) . . . . ?
C68 N23 C49 C38 -106.5(6) . . . . ?
C69 S7 O19 S7A 43(3) . . . . ?
C69 S7 O20 S7A -20(5) . . . . ?
C69 S7 O48 S7A -33(2) . . . . ?
C70 C3 N17 Ag3 -170.0(6) . . . . ?
C70 C3 N17 C31 2.2(9) . . . . ?
C70 C3 N30 C66 71.3(8) . . . . ?
C70 C3 N30 C8 -74.8(8) . . . . ?
C72 C38 C49 N4 0.2(8) . . . . ?
C72 C38 C49 N23 177.2(5) . . . . ?
C72 C56 C82 N4 1.0(8) . . . . ?
C72 C56 C82 N10 -174.7(5) . . . . ?
C82 N4 C49 N23 -176.1(4) . . . . ?
C82 N4 C49 C38 1.1(7) . . . . ?
C82 N10 C31 N17 -30.1(7) . . . . ?
C82 N10 C31 C57 152.9(6) . . . . ?
C82 C56 C72 C38 0.3(9) . . . . ?
O84 S2 C136 F32 58.7(8) . . . . ?
O84 S2 C136 F61 171.6(11) . . . . ?
O84 S2 C136 F103 -56.2(16) . . . . ?
C86 C12 N26 Ag5 -157.9(6) . . . . ?
C86 C12 N26 C60 3.0(9) . . . . ?
C86 C12 N8AA C0BA 65.3(9) . . . . ?
C86 C12 N8AA C9AA -88.1(9) . . . . ?
O101 S2 C136 F32 -56.6(9) . . . . ?
O101 S2 C136 F61 56.3(14) . . . . ?
O101 S2 C136 F103 -171.5(13) . . . . ?
C127 N59 C67 N8 -124.2(7) . . . . ?
C127 N59 C67 C75 52.2(10) . . . . ?
C145 C64 C2AA C35 -1.5(10) . . . . ?
S16 C16 F4 F5 -119.9(8) . . . . ?
O44 S16 C16 F3 166.8(11) . . . . ?
O44 S16 C16 F5 -28.8(19) . . . . ?
O44 S16 C16 F4 59.8(11) . . . . ?
O44 S16 C16 F5A -92.0(9) . . . . ?
O94 S16 C16 F3 44.2(14) . . . . ?
O94 S16 C16 F5 -151.4(17) . . . . ?
O94 S16 C16 F4 -62.9(10) . . . . ?
O94 S16 C16 F5A 145.4(9) . . . . ?
O126 S16 C16 F3 -75.1(13) . . . . ?
O126 S16 C16 F5 89.3(18) . . . . ?
O126 S16 C16 F4 177.9(9) . . . . ?
O126 S16 C16 F5A 26.1(9) . . . . ?
N3AA C51 C4AA C5AA 178.6(6) . . . . ?
N3AA C55 C63 C93 179.5(7) . . . . ?
N1BA C7 C13 C7BA -1.0(10) . . . . ?
N1BA C0BA C8BA C7BA -0.1(11) . . . . ?
N2BA C7 C13 C7BA 177.8(7) . . . . ?
N8AA C12 N26 Ag5 23.0(6) . . . . ?
N8AA C12 N26 C60 -176.1(5) . . . . ?
N8AA C12 C86 C1 179.7(7) . . . . ?
N8AA C0BA C8BA C7BA -177.5(7) . . . . ?
C7 N1BA C0BA N8AA 178.4(5) . . . . ?
C7 N1BA C0BA C8BA 0.8(9) . . . . ?
C7 N2BA C6BA N5 94.1(7) . . . . ?
C7 N2BA C6BA C7AA -86.1(8) . . . . ?
C7 C13 C7BA C8BA 1.8(12) . . . . ?
C0BA N1BA C7 N2BA -179.2(5) . . . . ?
C0BA N1BA C7 C13 -0.2(9) . . . . ?
C0BA C8BA C7BA C13 -1.2(12) . . . . ?
C4AA C51 N3AA C55 31.9(8) . . . . ?
C4AA C51 N3AA C19 -113.5(7) . . . . ?
C4AA C5AA C20 C40 2.2(12) . . . . ?
C6AA C36 C37 N5 -3.1(9) . . . . ?
C6AA C36 C37 N23 180.0(6) . . . . ?
C6AA C7AA C6BA N5 -2.8(11) . . . . ?
C6AA C7AA C6BA N2BA 177.4(7) . . . . ?
C2AA C35 N59 C67 170.6(5) . . . . ?
C2AA C35 N59 C127 15.3(9) . . . . ?
C2AA C64 C145 C66 -0.6(10) . . . . ?
C24 N2BA C7 N1BA -177.9(6) . . . . ?
C24 N2BA C7 C13 3.1(10) . . . . ?
C24 N2BA C6BA N5 -112.4(7) . . . . ?
C24 N2BA C6BA C7AA 67.4(9) . . . . ?
C9AA N8AA C0BA N1BA 176.3(7) . . . . ?
C9AA N8AA C0BA C8BA -6.1(10) . . . . ?
C6BA N5 C37 N23 -178.4(5) . . . . ?
C6BA N5 C37 C36 4.5(9) . . . . ?
C6BA N2BA C7 N1BA -24.8(8) . . . . ?
C6BA N2BA C7 C13 156.3(6) . . . . ?
C8 N30 C66 N9 161.4(6) . . . . ?
C8 N30 C66 C145 -22.5(9) . . . . ?
C18 N6 C40 N3 -79.7(7) . . . . ?
C18 N6 C40 C20 97.7(8) . . . . ?
C18 N6 C60 N26 -177.1(5) . . . . ?
C18 N6 C60 C125 7.0(9) . . . . ?
C4 C15 C33 C11 -180.0(12) . . . . ?
C4 C15 N58 C89 -178.7(11) . . . . ?
C4 C5 C10 C9 9(4) . . . . ?
C4 C6 C17 C9 0(4) . . . . ?
C5 C4 C6 C17 7(3) . . . . ?
C6 C4 C5 C10 -12(3) . . . . ?
S7A F62 C69 S7 -3.7(7) . . . . ?
S7A F62 C69 F21 -125.6(10) . . . . ?
S7A F62 C69 F27 121.8(9) . . . . ?
C10 C9 C17 C6 -3(3) . . . . ?
C17 C9 C10 C5 -1(3) . . . . ?
F3 C16 F4 F5 123.4(11) . . . . ?
F4 F5 C16 S16 100.2(16) . . . . ?
F4 F5 C16 F3 -97.2(17) . . . . ?
F4 F5 C16 F5A -173.8(8) . . . . ?
F5A C16 F4 F5 9.1(12) . . . . ?

_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 0.000 -0.029 0.250 14.9 0.0 ?
2 0.000 0.029 0.750 14.9 0.0 ?
3 0.000 0.500 -0.446 1846.3 443.6 ?
4 0.500 0.000 -0.635 1846.3 443.6 ?
5 0.500 0.471 0.250 14.9 0.0 ?
6 0.500 0.529 0.750 14.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.070
_oxdiff_exptl_absorpt_empirical_full_min 0.719
####################################################################### 
# 
# 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_ca-49_sq
_database_code_depnum_ccdc_archive 'CCDC 2062353'
loop_
_audit_author_name
_audit_author_address
'Cuicui Li Liang Zhao'
;Tsinghua University
China
;
_audit_update_record             
;
2021-02-10 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C57 H58 Ag5 F3 N17 O3 S), 0.5(C57 H56 Ag5 F3 N17 O3 S), 2(C F3 O3 S)'
_chemical_formula_sum            'C59 H57 Ag5 F9 N17 O9 S3'
_chemical_formula_weight         1954.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Ag S F'
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'
N N 0.0311 0.0180 '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                   14.8014(4)
_cell_length_b                   22.3158(5)
_cell_length_c                   24.8300(6)
_cell_angle_alpha                84.932(2)
_cell_angle_beta                 76.949(2)
_cell_angle_gamma                73.121(2)
_cell_volume                     7643.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12185
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      69.2180
_cell_measurement_theta_min      3.6470
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.595
_exptl_absorpt_coefficient_mu    11.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52675
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.344
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -10.00   1.00   15.00    --  -40.81 125.00 120.00   82
  2  ω     -8.00  27.00   1.00   15.00    --  -40.81  38.00-180.00   35
  3  ω    -64.00 -38.00   1.00   15.00    --  -40.81  38.00-180.00   26
  4  ω   -106.00 -16.00   1.00   15.00    --  -40.81 -38.00-120.00   90
  5  ω    -65.00  33.00   1.00   15.00    --  -40.81  38.00  60.00   98
  6  ω     81.00 114.00   1.00   30.00    --   96.56-125.00  60.00   33
  7  ω     46.00 104.00   1.00   30.00    --   96.56 -95.00 120.00   58
  8  ω     27.00 116.00   1.00   30.00    --   96.56-125.00 -90.00   89
  9  ω    103.00 162.00   1.00   30.00    --   96.56  77.00 -30.00   59
 10  ω     67.00  92.00   1.00   30.00    --   96.56  77.00 -30.00   25
 11  ω    117.00 150.00   1.00   30.00    --   96.56 125.00  30.00   33
 12  ω     75.00 169.00   1.00   30.00    --   96.56  30.00  60.00   94
 13  ω     71.00 168.00   1.00   30.00    --   96.56  45.00 120.00   97
 14  ω     25.00 119.00   1.00   30.00    --   96.56 -61.00 -30.00   94
 15  ω    118.00 160.00   1.00   30.00    --   96.56 125.00 -60.00   42
 16  ω     24.00  99.00   1.00   30.00    --   96.56-126.00 -21.00   75
 17  ω    106.00 146.00   1.00   30.00    --   96.56 125.00 -90.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0466771000
_diffrn_orient_matrix_UB_12      0.0112916000
_diffrn_orient_matrix_UB_13      -0.0606579000
_diffrn_orient_matrix_UB_21      -0.0839250000
_diffrn_orient_matrix_UB_22      -0.0138503000
_diffrn_orient_matrix_UB_23      -0.0189676000
_diffrn_orient_matrix_UB_31      -0.0561612000
_diffrn_orient_matrix_UB_32      0.0699164000
_diffrn_orient_matrix_UB_33      0.0044326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19864
_reflns_number_total             27744
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1936
_refine_ls_number_reflns         27744
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.046
_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)+(0.0402P)²+21.4544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1376
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-N5
 1.38 with sigma of 0.02
 C05C-C29 = C27-C99 = C29-C27
 1.5 with sigma of 0.02
 C05C-C27 = C29-C99
 2.2 with sigma of 0.02
 S1-O4 \\sim S1-O2 \\sim S1-O1 \\sim S1-O9 \\sim S1-O3
 with sigma of 0.02
 O1-O3 \\sim O2-O1 \\sim O3-O2 \\sim O1-O9 \\sim O4-O1 \\sim O9-O4
 with sigma of 0.02
 C7-O3 \\sim C7-O2 \\sim C7-O1
 with sigma of 0.02
 C20-O4 \\sim C20-O9 \\sim C20-O1
 with sigma of 0.02
 C20-F2 \\sim C20-F3 \\sim C20-F4 \\sim C7-F1 \\sim C7-F2 \\sim C7-F3
 with sigma of 0.02
 F2-F3 \\sim F4-F2 \\sim F3-F4 \\sim F1-F2 \\sim F3-F1 \\sim F2-F3
 with sigma of 0.02
 S1-F1 \\sim S1-F2 \\sim S1-F3 \\sim S1-F4
 with sigma of 0.02
3. Rigid bond restraints
 C99, C27, C29, C05C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O05S, S01T, O05F, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C99 \\sim C27 \\sim C29 \\sim C05C: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O05S \\sim S01T \\sim O05F \\sim O7: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(O4) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Sof(N03O)=Sof(C0)=Sof(C05V)=Sof(H05V)=Sof(C04Y)=Sof(H04Y)=Sof(C18A)=Sof(H18A)=
 Sof(C52A)=Sof(N5A)=Sof(C0AB)=Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=1-FVAR(1)
 Sof(N03N)=Sof(C057)=Sof(C05U)=Sof(H05U)=Sof(C04X)=Sof(H04X)=Sof(C18)=Sof(H18)=
 Sof(C52)=Sof(N5)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=FVAR(1)
 Fixed Sof: C7(0.66667) F1(0.66667) F4(0.33333) C20(0.33333) O3(0.66667)
 O2(0.66667) O4(0.33333) O9(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C058(H05D,H05E), C05P(H05F,H05G), C27(H27A,H27B), C29(H29A,H29B)
6.b Aromatic/amide H refined with riding coordinates:
 N01E(H01E), C020(H020), C021(H021), C027(H027), C02A(H02A), C02C(H02C),
 C02E(H02E), C02I(H02I), C02K(H02K), C02O(H02O), C02P(H02P), C02Q(H02Q),
 C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W),
 C031(H031), C032(H032), C037(H037), C038(H038), C03E(H03E), C03I(H03I),
 C03K(H03K), C03L(H03L), C03M(H03M), C05U(H05U), C04X(H04X), C18(H18),
 C03P(H03P), C03R(H03R), C03U(H03U), C03V(H03V), C03W(H03W), C03Z(H03Z),
 C044(H044), C048(H048), C049(H049), C04B(H04V), C04H(H04Z), C04K(H04K),
 C04L(H04L), C04P(H04P), C04R(H2), C04W(H04W), C04Z(H3), C05H(H05H), C05J(H05J),
  C05M(H05M), C05N(H05N), C12(H12), C05V(H05V), C04Y(H04Y), C18A(H18A)
6.c Fitted hexagon refined as free rotating group:
 N03N(C057,C05U,C04X,C18,C52), N03O(C0,C05V,C04Y,C18A,C52A)
6.d Idealised Me refined as rotating group:
 C02J(H02B,H02D,H02F), C02M(H02G,H02H,H02J), C02Z(H02L,H02M,H02N), C039(H03A,
 H03B,H03C), C03H(H03D,H03F,H03G), C03O(H03H,H03J,H03N), C042(H04A,H04B,H04C),
 C045(H04D,H04E,H04F), C04A(H04S,H04T,H04U), C04I(H04G,H04H,H04I), C04J(H04,H,
 HA), C04N(H04J,H04M,H04N), C04O(H1,HB,HC), C04S(H04O,H04Q,H04R), C05B(H05A,
 H05B,H05C), C05R(H05I,H05K,H05L), C0AA(H0AA,H0AB,H0AC), C99(H99A,H99B,H99C),
 C0AB(H0AD,H0AE,H0AF)
;
_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
Ag01 Ag 0.50805(4) 0.68934(2) 0.33447(2) 0.02809(12) Uani 1 1 d . . . . .
Ag02 Ag 0.42373(4) 0.68594(2) 0.44301(2) 0.03008(12) Uani 1 1 d . . . . .
Ag03 Ag 0.66227(4) 0.72648(2) 0.43587(2) 0.03105(12) Uani 1 1 d . . . . .
Ag04 Ag 0.38711(4) 0.84163(3) 0.45911(2) 0.03661(13) Uani 1 1 d . . . . .
Ag05 Ag 0.49399(4) 0.83081(3) 0.35388(2) 0.03817(14) Uani 1 1 d . . . . .
Ag06 Ag 0.27762(4) 0.29672(3) 0.16238(2) 0.03915(14) Uani 1 1 d . . . . .
Ag07 Ag -0.00415(5) 0.33276(3) 0.16686(3) 0.04799(16) Uani 1 1 d . . . . .
Ag08 Ag 0.11339(5) 0.31844(3) 0.06439(3) 0.05118(18) Uani 1 1 d . . . . .
Ag09 Ag 0.12805(6) 0.18445(3) 0.18301(3) 0.05596(18) Uani 1 1 d . . . . .
Ag0A Ag 0.22065(7) 0.17206(3) 0.07499(3) 0.0768(3) Uani 1 1 d . . . . .
S00B S 0.39177(14) 0.54891(8) 0.38730(8) 0.0332(4) Uani 1 1 d . . . . .
S00C S -0.16441(15) 0.46260(9) 0.07559(8) 0.0395(4) Uani 1 1 d . . . . .
S00D S 0.48301(14) 0.34532(11) 0.20850(9) 0.0467(5) Uani 1 1 d . . . . .
S00E S 0.3243(2) 1.02914(13) 0.39889(12) 0.0669(7) Uani 1 1 d . . . . .
O00H O 0.4426(4) 0.4833(2) 0.3868(2) 0.0371(12) Uani 1 1 d . . . . .
N00J N 0.6338(4) 0.6319(2) 0.2789(2) 0.0276(13) Uani 1 1 d . . . . .
F00K F 0.2347(4) 0.5255(2) 0.4458(2) 0.0553(13) Uani 1 1 d . . . . .
O00L O 0.3902(4) 0.5808(2) 0.4361(2) 0.0358(12) Uani 1 1 d . . . . .
O00M O 0.4110(4) 0.5836(2) 0.3355(2) 0.0419(13) Uani 1 1 d . . . . .
F00N F 0.2090(3) 0.6093(2) 0.3946(2) 0.0521(13) Uani 1 1 d . . . . .
O00O O -0.1743(4) 0.5288(2) 0.0701(2) 0.0418(13) Uani 1 1 d . . . . .
F00P F -0.3518(4) 0.4891(3) 0.1148(2) 0.0634(15) Uani 1 1 d . . . . .
F00Q F 0.2509(4) 0.5185(2) 0.3582(2) 0.0643(15) Uani 1 1 d . . . . .
N00S N 0.4296(4) 0.6760(3) 0.5320(2) 0.0281(13) Uani 1 1 d . . . . .
N00T N 0.1959(4) 0.3902(3) 0.1450(3) 0.0356(15) Uani 1 1 d . . . . .
N00U N 0.5217(4) 0.6360(3) 0.2229(2) 0.0307(13) Uani 1 1 d . . . . .
O00V O -0.1509(4) 0.4352(3) 0.1293(2) 0.0490(15) Uani 1 1 d . . . . .
N00W N 0.6556(4) 0.6318(3) 0.4329(2) 0.0273(13) Uani 1 1 d . . . . .
N00X N -0.1082(4) 0.2650(3) 0.2565(2) 0.0332(14) Uani 1 1 d . . . . .
F00Y F -0.2890(4) 0.4002(3) 0.0761(2) 0.0669(15) Uani 1 1 d . . . . .
N00Z N 0.7351(4) 0.6275(3) 0.3392(2) 0.0287(13) Uani 1 1 d . . . . .
F010 F -0.3102(5) 0.4847(3) 0.0264(2) 0.0791(18) Uani 1 1 d . . . . .
O011 O 0.5171(4) 0.3030(3) 0.2514(2) 0.0537(16) Uani 1 1 d . . . . .
O012 O -0.1039(5) 0.4265(3) 0.0289(2) 0.0553(17) Uani 1 1 d . . . . .
N013 N 0.2669(4) 0.7080(3) 0.5285(2) 0.0326(14) Uani 1 1 d . . . . .
F014 F 0.3654(4) 0.4141(3) 0.2891(3) 0.0798(19) Uani 1 1 d . . . . .
N015 N -0.1942(4) 0.3681(3) 0.2447(3) 0.0376(15) Uani 1 1 d . . . . .
N016 N -0.0451(4) 0.3840(3) 0.2440(2) 0.0322(14) Uani 1 1 d . . . . .
N017 N 0.3881(5) 0.8744(3) 0.5404(2) 0.0361(15) Uani 1 1 d . . . . .
N018 N 0.5553(5) 0.8328(3) 0.5264(2) 0.0333(14) Uani 1 1 d . . . . .
O019 O 0.4002(4) 0.3363(3) 0.1919(3) 0.0540(16) Uani 1 1 d . . . . .
O01A O 0.5564(4) 0.3563(3) 0.1636(3) 0.0631(19) Uani 1 1 d . . . . .
N01B N 0.5951(4) 0.6414(3) 0.5277(2) 0.0279(13) Uani 1 1 d . . . . .
N01C N 0.6405(4) 0.8260(3) 0.4344(3) 0.0332(14) Uani 1 1 d . . . . .
N01D N 0.1227(4) 0.1969(3) 0.2707(2) 0.0348(15) Uani 1 1 d . . . . .
N01E N 0.2366(4) 0.8154(3) 0.5351(2) 0.0345(14) Uani 1 1 d . . . . .
H01E H 0.2914 0.8071 0.5447 0.041 Uiso 1 1 calc R U . . .
N01F N 0.5092(5) 0.7409(3) 0.2301(2) 0.0333(14) Uani 1 1 d . . . . .
N01G N 0.6275(5) 0.8222(3) 0.2908(3) 0.0365(15) Uani 1 1 d . . . . .
F01H F 0.1537(5) 1.0093(4) 0.4203(3) 0.098(2) Uani 1 1 d . . . . .
N01I N 0.1048(5) 0.4021(3) 0.2358(3) 0.0401(16) Uani 1 1 d . . . . .
C01J C 0.6190(5) 0.6200(3) 0.2299(3) 0.0265(15) Uani 1 1 d . . . . .
F01K F 0.4991(4) 0.4389(3) 0.2588(3) 0.090(2) Uani 1 1 d . . . . .
N01L N -0.0129(5) 0.1655(3) 0.2695(3) 0.0401(16) Uani 1 1 d . . . . .
C01M C 0.7247(5) 0.6154(3) 0.2869(3) 0.0293(16) Uani 1 1 d . . . . .
N01N N 0.7380(5) 0.8091(3) 0.3470(3) 0.0375(15) Uani 1 1 d . . . . .
C01O C 0.5027(5) 0.6638(3) 0.5586(3) 0.0288(15) Uani 1 1 d . . . . .
N01P N 0.2204(5) 0.9197(3) 0.5467(3) 0.0426(17) Uani 1 1 d . . . . .
C01Q C 0.1141(5) 0.4214(4) 0.1794(3) 0.0332(16) Uani 1 1 d . . . . .
N01R N 0.2372(5) 0.3340(3) 0.0038(3) 0.0438(18) Uani 1 1 d . . . . .
C01S C 0.3701(5) 0.7474(3) 0.3767(3) 0.0282(15) Uani 1 1 d . . . . .
S01T S 0.3404(7) 0.9738(4) 0.8035(4) 0.209(3) Uani 1 1 d . U . . .
C01U C 0.6119(5) 0.6066(3) 0.4792(3) 0.0237(14) Uani 1 1 d . . . . .
C01V C 0.2063(5) 0.7685(3) 0.5230(3) 0.0300(16) Uani 1 1 d . . . . .
N01W N 0.5049(6) 0.8428(3) 0.2418(3) 0.055(2) Uani 1 1 d . . . . .
N01X N 0.1521(7) 0.2988(3) -0.0478(3) 0.055(2) Uani 1 1 d . . . . .
C01Y C 0.4677(5) 0.6978(3) 0.2201(3) 0.0327(17) Uani 1 1 d . . . . .
C01Z C 0.5780(6) 0.8632(3) 0.4747(3) 0.0331(17) Uani 1 1 d . . . . .
C020 C 0.4853(6) 0.6768(3) 0.6150(3) 0.0317(16) Uani 1 1 d . . . . .
H020 H 0.5363 0.6688 0.6331 0.038 Uiso 1 1 calc R U . . .
C021 C 0.6921(6) 0.5928(3) 0.1870(3) 0.0353(17) Uani 1 1 d . . . . .
H021 H 0.6793 0.5848 0.1538 0.042 Uiso 1 1 calc R U . . .
C022 C 0.6820(5) 0.6002(3) 0.3851(3) 0.0262(15) Uani 1 1 d . . . . .
F023 F 0.3884(5) 0.4641(3) 0.2111(4) 0.103(2) Uani 1 1 d . . . . .
N024 N 0.2674(5) 0.2199(3) 0.2653(3) 0.0423(17) Uani 1 1 d . . . . .
C025 C 0.3383(5) 0.6993(3) 0.5605(3) 0.0280(15) Uani 1 1 d . . . . .
N026 N 0.3434(5) 0.1983(3) 0.1739(3) 0.0473(18) Uani 1 1 d . . . . .
C027 C 0.5893(5) 0.5516(3) 0.4797(3) 0.0296(15) Uani 1 1 d . . . . .
H027 H 0.5597 0.5351 0.5124 0.036 Uiso 1 1 calc R U . . .
C028 C -0.1871(5) 0.3051(4) 0.2413(3) 0.0350(17) Uani 1 1 d . . . . .
C029 C 0.0133(5) 0.4039(3) 0.2674(3) 0.0343(17) Uani 1 1 d . . . . .
C02A C -0.1669(6) 0.4061(4) 0.3260(3) 0.0377(18) Uani 1 1 d . . . . .
H02A H -0.2288 0.4062 0.3449 0.045 Uiso 1 1 calc R U . . .
N02B N 0.3053(5) 0.3779(4) 0.0604(3) 0.053(2) Uani 1 1 d . . . . .
C02C C 0.7856(5) 0.5776(4) 0.1952(3) 0.0373(18) Uani 1 1 d . . . . .
H02C H 0.8370 0.5600 0.1668 0.045 Uiso 1 1 calc R U . . .
C02D C 0.0349(6) 0.1934(3) 0.2993(3) 0.0375(18) Uani 1 1 d . . . . .
C02E C 0.6117(5) 0.5210(3) 0.4301(3) 0.0299(16) Uani 1 1 d . . . . .
H02E H 0.5954 0.4840 0.4289 0.036 Uiso 1 1 calc R U . . .
N02F N 0.2141(5) 0.7734(3) 0.3539(3) 0.053(2) Uani 1 1 d . . . . .
C02G C 0.3560(6) 0.8122(3) 0.3852(3) 0.0355(17) Uani 1 1 d . . . . .
C02H C -0.1325(6) 0.3856(3) 0.2729(3) 0.0374(18) Uani 1 1 d . . . . .
C02I C 0.8032(6) 0.5885(4) 0.2456(3) 0.0387(18) Uani 1 1 d . . . . .
H02I H 0.8659 0.5781 0.2515 0.046 Uiso 1 1 calc R U . . .
C02J C 0.6769(6) 0.6247(3) 0.5566(3) 0.0346(17) Uani 1 1 d . . . . .
H02B H 0.6786 0.6612 0.5737 0.052 Uiso 1 1 calc R U . . .
H02D H 0.7364 0.6094 0.5303 0.052 Uiso 1 1 calc R U . . .
H02F H 0.6687 0.5929 0.5843 0.052 Uiso 1 1 calc R U . . .
C02K C 0.5405(6) 0.9270(3) 0.4649(3) 0.0376(18) Uani 1 1 d . . . . .
H02K H 0.4960 0.9519 0.4926 0.045 Uiso 1 1 calc R U . . .
C02L C 0.6697(6) 0.8524(3) 0.3857(3) 0.0351(17) Uani 1 1 d . . . . .
C02M C 0.4873(6) 0.5865(4) 0.2066(3) 0.0408(19) Uani 1 1 d . . . . .
H02G H 0.4840 0.5922 0.1683 0.061 Uiso 1 1 calc R U . . .
H02H H 0.4242 0.5884 0.2286 0.061 Uiso 1 1 calc R U . . .
H02J H 0.5310 0.5464 0.2123 0.061 Uiso 1 1 calc R U . . .
C02N C 0.0129(6) 0.2662(4) 0.1030(3) 0.043(2) Uani 1 1 d . . . . .
C02O C -0.0155(6) 0.4260(4) 0.3213(3) 0.045(2) Uani 1 1 d . . . . .
H02O H 0.0257 0.4400 0.3371 0.054 Uiso 1 1 calc R U . . .
C02P C 0.5697(7) 0.9526(4) 0.4141(3) 0.043(2) Uani 1 1 d . . . . .
H02P H 0.5445 0.9951 0.4069 0.052 Uiso 1 1 calc R U . . .
C02Q C 0.6580(5) 0.5455(3) 0.3826(3) 0.0283(15) Uani 1 1 d . . . . .
H02Q H 0.6730 0.5253 0.3492 0.034 Uiso 1 1 calc R U . . .
C02R C -0.1069(7) 0.4265(4) 0.3504(3) 0.048(2) Uani 1 1 d . . . . .
H02R H -0.1279 0.4406 0.3864 0.057 Uiso 1 1 calc R U . . .
C02S C 0.6372(6) 0.9151(3) 0.3734(3) 0.0400(19) Uani 1 1 d . . . . .
H02S H 0.6595 0.9319 0.3390 0.048 Uiso 1 1 calc R U . . .
C02T C 0.3921(6) 0.7016(3) 0.6430(3) 0.0360(17) Uani 1 1 d . . . . .
H02T H 0.3799 0.7113 0.6801 0.043 Uiso 1 1 calc R U . . .
C02U C 0.1439(6) 0.2413(4) 0.3497(3) 0.0416(19) Uani 1 1 d . . . . .
H02U H 0.1819 0.2577 0.3661 0.050 Uiso 1 1 calc R U . . .
C02V C 0.3158(6) 0.7120(3) 0.6161(3) 0.0347(17) Uani 1 1 d . . . . .
H02V H 0.2521 0.7270 0.6349 0.042 Uiso 1 1 calc R U . . .
C02W C 0.0530(6) 0.2380(4) 0.3776(3) 0.044(2) Uani 1 1 d . . . . .
H02W H 0.0292 0.2527 0.4134 0.053 Uiso 1 1 calc R U . . .
C02Y C -0.0992(6) 0.2040(4) 0.2559(3) 0.0416(19) Uani 1 1 d . . . . .
C02Z C 0.8315(5) 0.6253(4) 0.3453(3) 0.0393(19) Uani 1 1 d . . . . .
H02L H 0.8711 0.5826 0.3433 0.059 Uiso 1 1 calc R U . . .
H02M H 0.8277 0.6418 0.3804 0.059 Uiso 1 1 calc R U . . .
H02N H 0.8594 0.6499 0.3162 0.059 Uiso 1 1 calc R U . . .
C030 C 0.4611(7) 0.8018(4) 0.2264(3) 0.045(2) Uani 1 1 d . . . . .
C031 C -0.0764(6) 0.2801(4) 0.0894(4) 0.046(2) Uani 1 1 d . . . . .
H031 H -0.1075 0.3217 0.0821 0.055 Uiso 1 1 calc R U . . .
C032 C 0.1216(5) 0.7795(4) 0.5041(3) 0.0374(18) Uani 1 1 d . . . . .
H032 H 0.1027 0.7469 0.4933 0.045 Uiso 1 1 calc R U . . .
C033 C 0.1765(6) 0.2191(4) 0.2957(3) 0.0371(18) Uani 1 1 d . . . . .
C034 C 0.7206(6) 0.8073(4) 0.2947(3) 0.0403(19) Uani 1 1 d . . . . .
C035 C 0.1843(6) 0.8744(4) 0.5327(3) 0.0397(19) Uani 1 1 d . . . . .
N036 N -0.1210(7) 0.2353(4) 0.0861(4) 0.071(3) Uani 1 1 d . . . . .
C037 C -0.0024(5) 0.2132(4) 0.3531(3) 0.0383(18) Uani 1 1 d . . . . .
H037 H -0.0627 0.2100 0.3720 0.046 Uiso 1 1 calc R U . . .
C038 C 0.2970(5) 0.7312(3) 0.3600(3) 0.0362(17) Uani 1 1 d . . . . .
H038 H 0.3058 0.6895 0.3527 0.043 Uiso 1 1 calc R U . . .
C039 C -0.2868(6) 0.4146(4) 0.2421(4) 0.052(2) Uani 1 1 d . . . . .
H03A H -0.3088 0.4072 0.2104 0.078 Uiso 1 1 calc R U . . .
H03B H -0.2783 0.4559 0.2390 0.078 Uiso 1 1 calc R U . . .
H03C H -0.3336 0.4111 0.2751 0.078 Uiso 1 1 calc R U . . .
C03A C 0.2654(6) 0.5507(4) 0.3953(4) 0.045(2) Uani 1 1 d . . . . .
O03B O 0.3573(7) 1.0791(4) 0.3721(4) 0.110(4) Uani 1 1 d . . . . .
C03C C 0.2122(5) 0.4094(4) 0.0914(3) 0.0357(17) Uani 1 1 d . . . . .
C03D C 0.3019(6) 0.9007(3) 0.5728(3) 0.0390(19) Uani 1 1 d . . . . .
C03E C 0.1462(6) 0.4562(4) 0.0700(3) 0.0406(19) Uani 1 1 d . . . . .
H03E H 0.1589 0.4677 0.0327 0.049 Uiso 1 1 calc R U . . .
C03G C 0.2222(8) 1.0074(4) 0.7880(4) 0.051(3) Uani 1 1 d . . . . .
C03H C 0.2270(6) 0.6554(4) 0.5278(3) 0.0387(18) Uani 1 1 d . . . . .
H03D H 0.1714 0.6591 0.5574 0.058 Uiso 1 1 calc R U . . .
H03F H 0.2748 0.6168 0.5323 0.058 Uiso 1 1 calc R U . . .
H03G H 0.2084 0.6557 0.4931 0.058 Uiso 1 1 calc R U . . .
C03I C -0.1663(6) 0.1791(4) 0.2411(4) 0.049(2) Uani 1 1 d . . . . .
H03I H -0.1596 0.1363 0.2434 0.059 Uiso 1 1 calc R U . . .
C03J C 0.4669(6) 0.8596(3) 0.5623(3) 0.0342(17) Uani 1 1 d . . . . .
C03K C 0.0607(6) 0.4861(3) 0.1043(4) 0.042(2) Uani 1 1 d . . . . .
H03K H 0.0138 0.5169 0.0903 0.051 Uiso 1 1 calc R U . . .
C03L C 0.0664(6) 0.8408(5) 0.5021(4) 0.055(3) Uani 1 1 d . . . . .
H03L H 0.0078 0.8493 0.4912 0.066 Uiso 1 1 calc R U . . .
C03M C 0.0458(6) 0.4696(4) 0.1600(3) 0.0391(18) Uani 1 1 d . . . . .
H03M H -0.0099 0.4908 0.1843 0.047 Uiso 1 1 calc R U . . .
N03N N 0.3852(10) 0.1437(6) 0.0285(4) 0.033(5) Uani 0.56(3) 1 d G . P A 1
C057 C 0.4601(10) 0.1644(7) 0.0381(4) 0.049(6) Uani 0.56(3) 1 d G . P A 1
C05U C 0.5470(10) 0.1534(8) -0.0004(6) 0.052(5) Uani 0.56(3) 1 d G . P A 1
H05U H 0.5972 0.1672 0.0059 0.063 Uiso 0.56(3) 1 calc R U P A 1
C04X C 0.5590(12) 0.1218(8) -0.0485(5) 0.082(9) Uani 0.56(3) 1 d G . P A 1
H04X H 0.6172 0.1144 -0.0742 0.098 Uiso 0.56(3) 1 calc R U P A 1
C18 C 0.4841(15) 0.1011(8) -0.0580(5) 0.066(10) Uani 0.56(3) 1 d G . P A 1
H18 H 0.4922 0.0799 -0.0901 0.079 Uiso 0.56(3) 1 calc R U P A 1
C52 C 0.3972(13) 0.1121(7) -0.0195(5) 0.055(6) Uani 0.56(3) 1 d DG . P A 1
C03O C 0.6381(6) 0.8006(4) 0.5517(3) 0.043(2) Uani 1 1 d . . . . .
H03H H 0.6890 0.7761 0.5244 0.064 Uiso 1 1 calc R U . . .
H03J H 0.6184 0.7737 0.5816 0.064 Uiso 1 1 calc R U . . .
H03N H 0.6607 0.8311 0.5656 0.064 Uiso 1 1 calc R U . . .
C03P C 0.0952(6) 0.8897(4) 0.5157(4) 0.047(2) Uani 1 1 d . . . . .
H03P H 0.0579 0.9310 0.5137 0.056 Uiso 1 1 calc R U . . .
C03Q C 0.6052(8) 0.8227(4) 0.2410(3) 0.047(2) Uani 1 1 d . . . . .
C03R C 0.3782(6) 0.7138(4) 0.2065(4) 0.050(2) Uani 1 1 d . . . . .
H03R H 0.3505 0.6833 0.2001 0.060 Uiso 1 1 calc R U . . .
C03S C 0.3142(6) 0.1740(4) 0.2244(3) 0.050(2) Uani 1 1 d . . . . .
C03T C 0.3134(6) 0.3512(4) 0.0111(3) 0.047(2) Uani 1 1 d . . . . .
C03U C 0.7940(7) 0.7885(5) 0.2486(4) 0.061(3) Uani 1 1 d . . . . .
H03U H 0.8582 0.7746 0.2517 0.073 Uiso 1 1 calc R U . . .
C03V C -0.2536(6) 0.2844(4) 0.2221(4) 0.047(2) Uani 1 1 d . . . . .
H03V H -0.3041 0.3126 0.2089 0.056 Uiso 1 1 calc R U . . .
C03W C 0.4610(7) 0.8687(4) 0.6178(3) 0.045(2) Uani 1 1 d . . . . .
H03W H 0.5162 0.8573 0.6326 0.054 Uiso 1 1 calc R U . . .
N03X N 0.4335(7) 0.1883(4) 0.0830(3) 0.081(3) Uani 1 1 d . . . . .
C03Y C 0.0651(8) 0.2030(4) 0.1092(3) 0.060(3) Uani 1 1 d . . . . .
C03Z C 0.3715(8) 0.8219(4) 0.2122(4) 0.062(3) Uani 1 1 d . . . . .
H03Z H 0.3401 0.8643 0.2092 0.074 Uiso 1 1 calc R U . . .
C040 C 0.2402(8) 0.3088(4) -0.0438(4) 0.059(3) Uani 1 1 d . . . . .
C042 C 0.0796(7) 0.3528(4) -0.0645(4) 0.061(3) Uani 1 1 d . . . . .
H04A H 0.0951 0.3906 -0.0596 0.091 Uiso 1 1 calc R U . . .
H04B H 0.0171 0.3538 -0.0421 0.091 Uiso 1 1 calc R U . . .
H04C H 0.0789 0.3495 -0.1026 0.091 Uiso 1 1 calc R U . . .
C044 C 0.2700(7) 0.8553(4) 0.3754(4) 0.056(3) Uani 1 1 d . . . . .
H044 H 0.2604 0.8979 0.3790 0.067 Uiso 1 1 calc R U . . .
C045 C -0.0035(7) 0.0991(4) 0.2820(4) 0.061(3) Uani 1 1 d . . . . .
H04D H 0.0601 0.0787 0.2881 0.092 Uiso 1 1 calc R U . . .
H04E H -0.0140 0.0803 0.2515 0.092 Uiso 1 1 calc R U . . .
H04F H -0.0505 0.0946 0.3146 0.092 Uiso 1 1 calc R U . . .
C046 C -0.2839(7) 0.4590(4) 0.0738(4) 0.051(2) Uani 1 1 d . . . . .
C047 C 0.1980(7) 1.0533(5) 0.3989(5) 0.068(3) Uani 1 1 d . . . . .
C048 C 0.2914(7) 0.9117(4) 0.6277(4) 0.050(2) Uani 1 1 d . . . . .
H048 H 0.2308 0.9302 0.6491 0.059 Uiso 1 1 calc R U . . .
C049 C 0.3228(9) 0.2967(4) -0.0847(4) 0.065(3) Uani 1 1 d . . . . .
H049 H 0.3240 0.2794 -0.1177 0.078 Uiso 1 1 calc R U . . .
C04A C 0.8395(6) 0.7937(4) 0.3533(4) 0.050(2) Uani 1 1 d . . . . .
H04S H 0.8703 0.8229 0.3314 0.075 Uiso 1 1 calc R U . . .
H04T H 0.8732 0.7520 0.3410 0.075 Uiso 1 1 calc R U . . .
H04U H 0.8408 0.7965 0.3915 0.075 Uiso 1 1 calc R U . . .
C04B C 0.3722(7) 0.8948(4) 0.6504(4) 0.052(2) Uani 1 1 d . . . . .
H04V H 0.3665 0.9011 0.6877 0.062 Uiso 1 1 calc R U . . .
O04D O 0.3603(6) 0.9743(4) 0.3698(6) 0.136(5) Uani 1 1 d . . . . .
C04H C 0.6752(9) 0.8088(5) 0.1936(4) 0.068(3) Uani 1 1 d . . . . .
H04Z H 0.6590 0.8115 0.1592 0.082 Uiso 1 1 calc R U . . .
C04I C 0.3325(7) 0.2376(6) 0.2932(4) 0.064(3) Uani 1 1 d . . . . .
H04G H 0.3067 0.2808 0.3031 0.097 Uiso 1 1 calc R U . . .
H04H H 0.3947 0.2316 0.2689 0.097 Uiso 1 1 calc R U . . .
H04I H 0.3390 0.2119 0.3260 0.097 Uiso 1 1 calc R U . . .
C04J C 0.4614(9) 0.9113(4) 0.2360(5) 0.074(4) Uani 1 1 d . . . . .
H04 H 0.4552 0.9217 0.1984 0.112 Uiso 1 1 calc R U . . .
H H 0.5022 0.9333 0.2458 0.112 Uiso 1 1 calc R U . . .
HA H 0.3988 0.9232 0.2601 0.112 Uiso 1 1 calc R U . . .
C04K C 0.3336(8) 0.1109(5) 0.2356(4) 0.078(4) Uani 1 1 d . . . . .
H04K H 0.3122 0.0948 0.2704 0.094 Uiso 1 1 calc R U . . .
C04L C -0.2429(7) 0.2208(5) 0.2231(4) 0.058(3) Uani 1 1 d . . . . .
H04L H -0.2878 0.2060 0.2114 0.070 Uiso 1 1 calc R U . . .
C04M C 0.2012(8) 0.8350(5) 0.3607(5) 0.075(3) Uani 1 1 d . . . . .
C04N C 0.3857(7) 0.3993(5) 0.0697(4) 0.066(3) Uani 1 1 d . . . . .
H04J H 0.3945 0.4330 0.0442 0.099 Uiso 1 1 calc R U . . .
H04M H 0.4437 0.3652 0.0642 0.099 Uiso 1 1 calc R U . . .
H04N H 0.3711 0.4136 0.1069 0.099 Uiso 1 1 calc R U . . .
C04O C 0.1591(8) 0.9834(4) 0.5566(4) 0.064(3) Uani 1 1 d . . . . .
H1 H 0.1361 1.0006 0.5237 0.096 Uiso 1 1 calc R U . . .
HB H 0.1955 1.0086 0.5662 0.096 Uiso 1 1 calc R U . . .
HC H 0.1051 0.9830 0.5864 0.096 Uiso 1 1 calc R U . . .
C04P C 0.4003(7) 0.3387(4) -0.0292(4) 0.060(3) Uani 1 1 d . . . . .
H04P H 0.4539 0.3494 -0.0239 0.072 Uiso 1 1 calc R U . . .
F04Q F 0.1549(7) 1.1021(4) 0.4308(5) 0.185(6) Uani 1 1 d . . . . .
C04R C 0.3310(8) 0.7772(5) 0.2028(5) 0.069(3) Uani 1 1 d . . . . .
H2 H 0.2705 0.7894 0.1936 0.083 Uiso 1 1 calc R U . . .
C04S C 0.1784(6) 0.4099(5) 0.2632(4) 0.062(3) Uani 1 1 d . . . . .
H04O H 0.2395 0.4019 0.2375 0.092 Uiso 1 1 calc R U . . .
H04Q H 0.1837 0.3810 0.2941 0.092 Uiso 1 1 calc R U . . .
H04R H 0.1603 0.4519 0.2760 0.092 Uiso 1 1 calc R U . . .
C04T C 0.4318(7) 0.4201(5) 0.2432(5) 0.066(3) Uani 1 1 d . . . . .
O04U O 0.3206(9) 1.0278(8) 0.4568(5) 0.170(6) Uani 1 1 d . . . . .
C04W C 0.4026(9) 0.3102(5) -0.0766(4) 0.077(4) Uani 1 1 d . . . . .
H04W H 0.4594 0.3000 -0.1034 0.092 Uiso 1 1 calc R U . . .
C04Z C 0.7695(10) 0.7909(6) 0.1985(4) 0.085(4) Uani 1 1 d . . . . .
H3 H 0.8180 0.7801 0.1670 0.103 Uiso 1 1 calc R U . . .
F051 F 0.1856(7) 1.0654(6) 0.3489(4) 0.174(5) Uani 1 1 d . . . . .
F053 F 0.2032(10) 0.9717(8) 0.7632(5) 0.207(6) Uani 1 1 d . . . . .
C056 C 0.3972(7) 0.1596(5) 0.1330(4) 0.070(3) Uani 1 1 d . . . . .
C058 C 0.0898(12) 0.8774(6) 0.3593(5) 0.103(5) Uani 1 1 d . . . . .
H05D H 0.0430 0.8547 0.3755 0.123 Uiso 1 1 calc R U . . .
H05E H 0.0735 0.9166 0.3781 0.123 Uiso 1 1 calc R U . . .
C05B C 0.5045(9) 0.2212(7) 0.0864(5) 0.106(6) Uani 1 1 d . . . . .
H05A H 0.5636 0.1912 0.0913 0.158 Uiso 1 1 calc R U . . .
H05B H 0.4799 0.2487 0.1171 0.158 Uiso 1 1 calc R U . . .
H05C H 0.5167 0.2451 0.0528 0.158 Uiso 1 1 calc R U . . .
C05C C -0.0718(12) 0.1728(5) 0.0929(6) 0.108(5) Uani 1 1 d D U . . .
F05E F 0.1696(9) 1.0196(6) 0.8384(5) 0.186(5) Uani 1 1 d . . . . .
O05F O 0.3665(11) 1.0164(7) 0.8313(5) 0.172(6) Uani 1 1 d . U . . .
C05H C 0.3867(11) 0.0727(5) 0.1923(5) 0.110(6) Uani 1 1 d . . . . .
H05H H 0.4024 0.0296 0.1984 0.132 Uiso 1 1 calc R U . . .
C05J C 0.0173(12) 0.1581(5) 0.1042(5) 0.093(5) Uani 1 1 d . . . . .
H05J H 0.0489 0.1160 0.1090 0.112 Uiso 1 1 calc R U . . .
F05K F 0.2235(12) 1.0620(7) 0.7660(8) 0.265(9) Uani 1 1 d . . . . .
C05M C 0.4169(10) 0.0956(5) 0.1414(5) 0.105(6) Uani 1 1 d . . . . .
H05M H 0.4504 0.0687 0.1125 0.126 Uiso 1 1 calc R U . . .
C05N C 0.0738(13) 0.1629(7) -0.0693(5) 0.106(6) Uani 1 1 d . . . . .
H05N H 0.0236 0.1527 -0.0798 0.127 Uiso 1 1 calc R U . . .
C05P C 0.0959(13) 0.8870(7) 0.3030(6) 0.128(7) Uani 1 1 d . . . . .
H05F H 0.1119 0.8479 0.2841 0.154 Uiso 1 1 calc R U . . .
H05G H 0.1423 0.9099 0.2867 0.154 Uiso 1 1 calc R U . . .
C05R C -0.0238(11) 0.9321(6) 0.3034(7) 0.128(7) Uani 1 1 d . . . . .
H05I H -0.0394 0.9287 0.2685 0.192 Uiso 1 1 calc R U . . .
H05K H -0.0301 0.9751 0.3095 0.192 Uiso 1 1 calc R U . . .
H05L H -0.0672 0.9169 0.3325 0.192 Uiso 1 1 calc R U . . .
O05S O 0.4024(14) 0.9753(11) 0.7463(7) 0.278(10) Uani 1 1 d . U . . .
O7 O 0.3404(16) 0.9135(8) 0.8255(12) 0.309(11) Uani 1 1 d . U . . .
N3 N 0.2196(9) 0.1929(3) -0.0370(3) 0.083(4) Uani 1 1 d . . . . .
N5 N 0.321(2) 0.0904(11) -0.0237(11) 0.062(8) Uani 0.56(3) 1 d D . P A 1
C6 C 0.1467(9) 0.2386(4) -0.0524(4) 0.066(3) Uani 1 1 d . . . . .
C12 C 0.0693(10) 0.2266(5) -0.0678(4) 0.081(4) Uani 1 1 d . . . . .
H12 H 0.0179 0.2586 -0.0764 0.098 Uiso 1 1 calc R U . . .
C14 C 0.2183(16) 0.1330(5) -0.0398(4) 0.119(8) Uani 1 1 d . . . . .
C19 C 0.1482(18) 0.1153(6) -0.0563(6) 0.135(9) Uani 1 1 d . . . . .
C0AA C 0.349(2) 0.0239(9) -0.0343(10) 0.082(9) Uani 0.56(3) 1 d . . P A 1
H0AA H 0.3473 0.0180 -0.0719 0.123 Uiso 0.56(3) 1 calc R U P A 1
H0AB H 0.3045 0.0047 -0.0097 0.123 Uiso 0.56(3) 1 calc R U P A 1
H0AC H 0.4129 0.0050 -0.0282 0.123 Uiso 0.56(3) 1 calc R U P A 1
C27 C -0.105(2) 0.1019(13) 0.0430(8) 0.250(12) Uani 1 1 d D U . . .
H27A H -0.1142 0.1333 0.0137 0.300 Uiso 1 1 calc R U . . .
H27B H -0.0372 0.0778 0.0368 0.300 Uiso 1 1 calc R U . . .
C29 C -0.1388(16) 0.1305(9) 0.0994(7) 0.171(7) Uani 1 1 d D U . . .
H29A H -0.1285 0.0992 0.1287 0.206 Uiso 1 1 calc R U . . .
H29B H -0.2063 0.1543 0.1058 0.206 Uiso 1 1 calc R U . . .
C99 C -0.165(3) 0.0640(16) 0.0476(13) 0.38(2) Uani 1 1 d D U . . .
H99A H -0.1580 0.0474 0.0122 0.570 Uiso 1 1 calc R U . . .
H99B H -0.2303 0.0881 0.0605 0.570 Uiso 1 1 calc R U . . .
H99C H -0.1474 0.0303 0.0735 0.570 Uiso 1 1 calc R U . . .
S1 S 0.91073(18) 0.68219(13) 0.48556(14) 0.0750(9) Uani 1 1 d D . . . .
O1 O 0.8304(4) 0.6874(3) 0.4631(3) 0.0528(15) Uani 1 1 d D . . . .
F2 F 0.9207(6) 0.5641(3) 0.5047(4) 0.151(4) Uani 1 1 d D . . . .
F3 F 1.0405(5) 0.5925(6) 0.5170(4) 0.207(7) Uani 1 1 d D . . . .
C7 C 0.9762(9) 0.5976(10) 0.4842(5) 0.098(8) Uani 0.6667 1 d D . P B 1
F1 F 1.0122(7) 0.5840(5) 0.4325(5) 0.115(4) Uani 0.6667 1 d D . P B 1
F4 F 0.8944(12) 0.6248(8) 0.5734(5) 0.086(6) Uani 0.3333 1 d D . P B 2
C20 C 0.9440(10) 0.6141(11) 0.5221(8) 0.070(9) Uiso 0.3333 1 d D . P B 2
O3 O 0.9798(8) 0.7110(6) 0.4683(7) 0.120(6) Uani 0.6667 1 d D . P B 1
O2 O 0.8733(9) 0.6834(8) 0.5483(4) 0.136(8) Uani 0.6667 1 d D . P B 1
O4 O 0.9085(16) 0.7378(7) 0.5103(9) 0.090(8) Uani 0.3333 1 d D U P B 2
O9 O 0.9923(12) 0.6762(12) 0.4326(7) 0.117(11) Uani 0.3333 1 d D U P B 2
N03O N 0.3458(14) 0.1334(7) 0.0248(5) 0.042(6) Uani 0.44(3) 1 d G . P A 2
C0 C 0.4284(14) 0.1480(8) 0.0301(5) 0.033(7) Uani 0.44(3) 1 d G . P A 2
C05V C 0.5123(13) 0.1309(10) -0.0105(8) 0.058(7) Uani 0.44(3) 1 d G . P A 2
H05V H 0.5676 0.1406 -0.0069 0.070 Uiso 0.44(3) 1 calc R U P A 2
C04Y C 0.5134(16) 0.0992(9) -0.0565(6) 0.054(9) Uani 0.44(3) 1 d G . P A 2
H04Y H 0.5695 0.0877 -0.0837 0.065 Uiso 0.44(3) 1 calc R U P A 2
C18A C 0.4308(19) 0.0846(9) -0.0619(6) 0.067(8) Uani 0.44(3) 1 d G . P A 2
H18A H 0.4316 0.0634 -0.0927 0.080 Uiso 0.44(3) 1 calc R U P A 2
C52A C 0.3469(17) 0.1017(9) -0.0212(7) 0.039(8) Uani 0.44(3) 1 d G . P A 2
N5A N 0.261(2) 0.0884(12) -0.0222(10) 0.063(7) Uani 0.44(3) 1 d . . P A 2
C0AB C 0.270(3) 0.0212(9) -0.0273(12) 0.066(9) Uani 0.44(3) 1 d . . P A 2
H0AD H 0.2075 0.0138 -0.0149 0.099 Uiso 0.44(3) 1 calc R U P A 2
H0AE H 0.3132 -0.0036 -0.0052 0.099 Uiso 0.44(3) 1 calc R U P A 2
H0AF H 0.2945 0.0097 -0.0653 0.099 Uiso 0.44(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 Ag02 2.7067(7) . ?
Ag01 Ag05 3.1756(7) . ?
Ag01 N00J 2.186(5) . ?
Ag01 C01S 2.165(7) . ?
Ag02 O00L 2.563(5) . ?
Ag02 N00S 2.219(6) . ?
Ag02 C01S 2.186(7) . ?
Ag03 N00W 2.152(6) . ?
Ag03 N01C 2.147(6) . ?
Ag04 Ag05 2.7221(8) . ?
Ag04 N017 2.212(6) . ?
Ag04 C02G 2.187(7) . ?
Ag05 N01G 2.197(7) . ?
Ag05 C02G 2.160(8) . ?
Ag06 N00T 2.148(6) . ?
Ag06 O019 2.500(6) . ?
Ag06 N026 2.150(7) . ?
Ag07 Ag08 2.7249(8) . ?
Ag07 Ag09 3.3620(10) . ?
Ag07 N016 2.192(6) . ?
Ag07 C02N 2.191(8) . ?
Ag08 Ag0A 3.2071(9) . ?
Ag08 N01R 2.186(7) . ?
Ag08 C02N 2.157(9) . ?
Ag09 Ag0A 2.7200(9) . ?
Ag09 N01D 2.199(6) . ?
Ag09 C03Y 2.193(9) . ?
Ag0A N03N 2.372(12) . ?
Ag0A C03Y 2.190(11) . ?
Ag0A N03O 1.987(14) . ?
S00B O00H 1.438(5) . ?
S00B O00L 1.451(5) . ?
S00B O00M 1.456(6) . ?
S00B C03A 1.825(9) . ?
S00C O00O 1.440(5) . ?
S00C O00V 1.448(6) . ?
S00C O012 1.439(6) . ?
S00C C046 1.803(10) . ?
S00D O011 1.437(6) . ?
S00D O019 1.450(6) . ?
S00D O01A 1.428(6) . ?
S00D C04T 1.824(11) . ?
S00E O03B 1.402(9) . ?
S00E C047 1.788(11) . ?
S00E O04D 1.382(9) . ?
S00E O04U 1.425(11) . ?
N00J C01J 1.345(9) . ?
N00J C01M 1.343(9) . ?
F00K C03A 1.363(10) . ?
F00N C03A 1.333(9) . ?
F00P C046 1.329(10) . ?
F00Q C03A 1.307(10) . ?
N00S C01O 1.342(9) . ?
N00S C025 1.350(9) . ?
N00T C01Q 1.351(9) . ?
N00T C03C 1.353(9) . ?
N00U C01J 1.426(9) . ?
N00U C01Y 1.383(9) . ?
N00U C02M 1.463(10) . ?
N00W C01U 1.347(9) . ?
N00W C022 1.356(8) . ?
N00X C028 1.356(9) . ?
N00X C02Y 1.330(10) . ?
F00Y C046 1.333(10) . ?
N00Z C01M 1.400(9) . ?
N00Z C022 1.427(9) . ?
N00Z C02Z 1.455(9) . ?
F010 C046 1.352(10) . ?
N013 C01V 1.402(9) . ?
N013 C025 1.419(9) . ?
N013 C03H 1.462(10) . ?
F014 C04T 1.353(13) . ?
N015 C028 1.389(10) . ?
N015 C02H 1.421(11) . ?
N015 C039 1.471(9) . ?
N016 C029 1.334(10) . ?
N016 C02H 1.321(10) . ?
N017 C03D 1.344(10) . ?
N017 C03J 1.340(10) . ?
N018 C01Z 1.416(10) . ?
N018 C03J 1.406(9) . ?
N018 C03O 1.473(10) . ?
N01B C01O 1.381(9) . ?
N01B C01U 1.426(8) . ?
N01B C02J 1.484(9) . ?
N01C C01Z 1.353(9) . ?
N01C C02L 1.335(10) . ?
N01D C02D 1.353(10) . ?
N01D C033 1.330(10) . ?
N01E H01E 0.8600 . ?
N01E C01V 1.333(10) . ?
N01E C035 1.325(9) . ?
N01F C01Y 1.347(10) . ?
N01F C030 1.345(9) . ?
N01G C034 1.345(11) . ?
N01G C03Q 1.349(11) . ?
F01H C047 1.341(12) . ?
N01I C01Q 1.417(9) . ?
N01I C029 1.395(9) . ?
N01I C04S 1.466(10) . ?
C01J C021 1.374(9) . ?
F01K C04T 1.328(12) . ?
N01L C02D 1.421(11) . ?
N01L C02Y 1.411(10) . ?
N01L C045 1.458(11) . ?
C01M C02I 1.389(10) . ?
N01N C02L 1.428(9) . ?
N01N C034 1.386(11) . ?
N01N C04A 1.482(11) . ?
C01O C020 1.406(10) . ?
N01P C035 1.373(11) . ?
N01P C03D 1.436(11) . ?
N01P C04O 1.456(10) . ?
C01Q C03M 1.380(10) . ?
N01R C03T 1.345(12) . ?
N01R C040 1.340(12) . ?
C01S C02G 1.427(10) . ?
C01S C038 1.389(10) . ?
S01T C03G 1.805(14) . ?
S01T O05F 1.407(14) . ?
S01T O05S 1.510(18) . ?
S01T O7 1.408(19) . ?
C01U C027 1.360(10) . ?
C01V C032 1.385(10) . ?
N01W C030 1.386(12) . ?
N01W C03Q 1.417(13) . ?
N01W C04J 1.485(10) . ?
N01X C040 1.411(14) . ?
N01X C042 1.462(12) . ?
N01X C6 1.385(12) . ?
C01Y C03R 1.380(11) . ?
C01Z C02K 1.389(10) . ?
C020 H020 0.9300 . ?
C020 C02T 1.372(10) . ?
C021 H021 0.9300 . ?
C021 C02C 1.384(11) . ?
C022 C02Q 1.376(10) . ?
F023 C04T 1.318(13) . ?
N024 C033 1.391(10) . ?
N024 C03S 1.421(11) . ?
N024 C04I 1.460(12) . ?
C025 C02V 1.380(10) . ?
N026 C03S 1.351(10) . ?
N026 C056 1.343(12) . ?
C027 H027 0.9300 . ?
C027 C02E 1.389(10) . ?
C028 C03V 1.386(11) . ?
C029 C02O 1.397(11) . ?
C02A H02A 0.9300 . ?
C02A C02H 1.368(11) . ?
C02A C02R 1.375(12) . ?
N02B C03C 1.428(10) . ?
N02B C03T 1.376(12) . ?
N02B C04N 1.472(13) . ?
C02C H02C 0.9300 . ?
C02C C02I 1.389(11) . ?
C02D C037 1.382(11) . ?
C02E H02E 0.9300 . ?
C02E C02Q 1.378(10) . ?
N02F C038 1.342(10) . ?
N02F C04M 1.350(12) . ?
C02G C044 1.411(11) . ?
C02I H02I 0.9300 . ?
C02J H02B 0.9600 . ?
C02J H02D 0.9600 . ?
C02J H02F 0.9600 . ?
C02K H02K 0.9300 . ?
C02K C02P 1.371(11) . ?
C02L C02S 1.373(10) . ?
C02M H02G 0.9600 . ?
C02M H02H 0.9600 . ?
C02M H02J 0.9600 . ?
C02N C031 1.379(12) . ?
C02N C03Y 1.412(12) . ?
C02O H02O 0.9300 . ?
C02O C02R 1.379(12) . ?
C02P H02P 0.9300 . ?
C02P C02S 1.389(11) . ?
C02Q H02Q 0.9300 . ?
C02R H02R 0.9300 . ?
C02S H02S 0.9300 . ?
C02T H02T 0.9300 . ?
C02T C02V 1.392(11) . ?
C02U H02U 0.9300 . ?
C02U C02W 1.387(12) . ?
C02U C033 1.401(11) . ?
C02V H02V 0.9300 . ?
C02W H02W 0.9300 . ?
C02W C037 1.378(12) . ?
C02Y C03I 1.396(12) . ?
C02Z H02L 0.9600 . ?
C02Z H02M 0.9600 . ?
C02Z H02N 0.9600 . ?
C030 C03Z 1.387(13) . ?
C031 H031 0.9300 . ?
C031 N036 1.365(12) . ?
C032 H032 0.9300 . ?
C032 C03L 1.377(12) . ?
C034 C03U 1.388(11) . ?
C035 C03P 1.413(12) . ?
N036 C05C 1.388(14) . ?
C037 H037 0.9300 . ?
C038 H038 0.9300 . ?
C039 H03A 0.9600 . ?
C039 H03B 0.9600 . ?
C039 H03C 0.9600 . ?
C03C C03E 1.368(11) . ?
C03D C048 1.371(11) . ?
C03E H03E 0.9300 . ?
C03E C03K 1.377(11) . ?
C03G F053 1.179(13) . ?
C03G F05E 1.319(12) . ?
C03G F05K 1.294(14) . ?
C03H H03D 0.9600 . ?
C03H H03F 0.9600 . ?
C03H H03G 0.9600 . ?
C03I H03I 0.9300 . ?
C03I C04L 1.377(13) . ?
C03J C03W 1.390(11) . ?
C03K H03K 0.9300 . ?
C03K C03M 1.385(11) . ?
C03L H03L 0.9300 . ?
C03L C03P 1.374(13) . ?
C03M H03M 0.9300 . ?
N03N C057 1.3900 . ?
N03N C52 1.3900 . ?
C057 C05U 1.3900 . ?
C057 N03X 1.213(14) . ?
C05U H05U 0.9300 . ?
C05U C04X 1.3900 . ?
C04X H04X 0.9300 . ?
C04X C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C52 1.3900 . ?
C52 N5 1.376(17) . ?
C03O H03H 0.9600 . ?
C03O H03J 0.9600 . ?
C03O H03N 0.9600 . ?
C03P H03P 0.9300 . ?
C03Q C04H 1.371(13) . ?
C03R H03R 0.9300 . ?
C03R C04R 1.390(12) . ?
C03S C04K 1.368(14) . ?
C03T C04P 1.412(11) . ?
C03U H03U 0.9300 . ?
C03U C04Z 1.364(15) . ?
C03V H03V 0.9300 . ?
C03V C04L 1.379(13) . ?
C03W H03W 0.9300 . ?
C03W C04B 1.372(12) . ?
N03X C056 1.413(12) . ?
N03X C05B 1.465(18) . ?
N03X C0 1.68(2) . ?
C03Y C05J 1.413(16) . ?
C03Z H03Z 0.9300 . ?
C03Z C04R 1.364(15) . ?
C040 C049 1.376(13) . ?
C042 H04A 0.9600 . ?
C042 H04B 0.9600 . ?
C042 H04C 0.9600 . ?
C044 H044 0.9300 . ?
C044 C04M 1.357(14) . ?
C045 H04D 0.9600 . ?
C045 H04E 0.9600 . ?
C045 H04F 0.9600 . ?
C047 F04Q 1.320(15) . ?
C047 F051 1.289(13) . ?
C048 H048 0.9300 . ?
C048 C04B 1.378(13) . ?
C049 H049 0.9300 . ?
C049 C04W 1.360(17) . ?
C04A H04S 0.9600 . ?
C04A H04T 0.9600 . ?
C04A H04U 0.9600 . ?
C04B H04V 0.9300 . ?
C04H H04Z 0.9300 . ?
C04H C04Z 1.366(17) . ?
C04I H04G 0.9600 . ?
C04I H04H 0.9600 . ?
C04I H04I 0.9600 . ?
C04J H04 0.9600 . ?
C04J H 0.9600 . ?
C04J HA 0.9600 . ?
C04K H04K 0.9300 . ?
C04K C05H 1.374(15) . ?
C04L H04L 0.9300 . ?
C04M C058 1.652(18) . ?
C04N H04J 0.9600 . ?
C04N H04M 0.9600 . ?
C04N H04N 0.9600 . ?
C04O H1 0.9600 . ?
C04O HB 0.9600 . ?
C04O HC 0.9600 . ?
C04P H04P 0.9300 . ?
C04P C04W 1.376(16) . ?
C04R H2 0.9300 . ?
C04S H04O 0.9600 . ?
C04S H04Q 0.9600 . ?
C04S H04R 0.9600 . ?
C04W H04W 0.9300 . ?
C04Z H3 0.9300 . ?
C056 C05M 1.378(15) . ?
C058 H05D 0.9700 . ?
C058 H05E 0.9700 . ?
C058 C05P 1.380(19) . ?
C05B H05A 0.9600 . ?
C05B H05B 0.9600 . ?
C05B H05C 0.9600 . ?
C05C C05J 1.352(19) . ?
C05C C29 1.531(15) . ?
C05H H05H 0.9300 . ?
C05H C05M 1.350(15) . ?
C05J H05J 0.9300 . ?
C05M H05M 0.9300 . ?
C05N H05N 0.9300 . ?
C05N C12 1.407(15) . ?
C05N C19 1.37(3) . ?
C05P H05F 0.9700 . ?
C05P H05G 0.9700 . ?
C05P C05R 1.76(2) . ?
C05R H05I 0.9600 . ?
C05R H05K 0.9600 . ?
C05R H05L 0.9600 . ?
N3 C6 1.352(15) . ?
N3 C14 1.349(15) . ?
N5 C14 1.66(3) . ?
N5 C0AA 1.45(3) . ?
C6 C12 1.388(18) . ?
C12 H12 0.9300 . ?
C14 C19 1.36(3) . ?
C14 C52A 1.97(3) . ?
C14 N5A 1.12(3) . ?
C19 N5A 1.95(4) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C29 1.507(16) . ?
C27 C99 1.373(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
S1 O1 1.395(6) . ?
S1 C7 1.85(2) . ?
S1 C20 1.70(3) . ?
S1 O3 1.333(9) . ?
S1 O2 1.530(10) . ?
S1 O4 1.420(11) . ?
S1 O9 1.557(12) . ?
F2 C7 1.263(13) . ?
F2 C20 1.388(15) . ?
F3 C7 1.361(12) . ?
F3 C20 1.349(15) . ?
C7 F1 1.301(13) . ?
F4 C20 1.322(15) . ?
N03O C0 1.3900 . ?
N03O C52A 1.3900 . ?
C0 C05V 1.3900 . ?
C05V H05V 0.9300 . ?
C05V C04Y 1.3900 . ?
C04Y H04Y 0.9300 . ?
C04Y C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C52A 1.3900 . ?
C52A N5A 1.40(3) . ?
N5A C0AB 1.48(3) . ?
C0AB H0AD 0.9600 . ?
C0AB H0AE 0.9600 . ?
C0AB H0AF 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
Ag02 Ag01 Ag05 85.56(2) . . ?
N00J Ag01 Ag02 136.56(15) . . ?
N00J Ag01 Ag05 120.14(15) . . ?
C01S Ag01 Ag02 51.87(18) . . ?
C01S Ag01 Ag05 62.77(19) . . ?
C01S Ag01 N00J 169.2(2) . . ?
O00L Ag02 Ag01 93.20(11) . . ?
N00S Ag02 Ag01 151.97(15) . . ?
N00S Ag02 O00L 96.42(19) . . ?
C01S Ag02 Ag01 51.19(17) . . ?
C01S Ag02 O00L 107.3(2) . . ?
C01S Ag02 N00S 146.6(2) . . ?
N01C Ag03 N00W 168.2(2) . . ?
N017 Ag04 Ag05 139.70(18) . . ?
C02G Ag04 Ag05 50.8(2) . . ?
C02G Ag04 N017 168.8(3) . . ?
Ag04 Ag05 Ag01 98.85(2) . . ?
N01G Ag05 Ag01 89.12(15) . . ?
N01G Ag05 Ag04 154.29(18) . . ?
C02G Ag05 Ag01 69.34(18) . . ?
C02G Ag05 Ag04 51.7(2) . . ?
C02G Ag05 N01G 151.8(3) . . ?
N00T Ag06 O019 91.6(2) . . ?
N00T Ag06 N026 170.7(3) . . ?
N026 Ag06 O019 97.6(3) . . ?
Ag08 Ag07 Ag09 81.50(2) . . ?
N016 Ag07 Ag08 144.65(16) . . ?
N016 Ag07 Ag09 111.47(15) . . ?
C02N Ag07 Ag08 50.6(2) . . ?
C02N Ag07 Ag09 62.4(2) . . ?
C02N Ag07 N016 164.5(3) . . ?
Ag07 Ag08 Ag0A 98.27(3) . . ?
N01R Ag08 Ag07 151.5(2) . . ?
N01R Ag08 Ag0A 91.56(16) . . ?
C02N Ag08 Ag07 51.8(2) . . ?
C02N Ag08 Ag0A 68.6(2) . . ?
C02N Ag08 N01R 154.6(3) . . ?
Ag0A Ag09 Ag07 94.77(3) . . ?
N01D Ag09 Ag07 92.77(15) . . ?
N01D Ag09 Ag0A 152.44(18) . . ?
C03Y Ag09 Ag07 64.8(2) . . ?
C03Y Ag09 Ag0A 51.6(3) . . ?
C03Y Ag09 N01D 152.4(3) . . ?
Ag09 Ag0A Ag08 84.52(3) . . ?
N03N Ag0A Ag08 113.8(3) . . ?
N03N Ag0A Ag09 134.3(3) . . ?
C03Y Ag0A Ag08 62.5(2) . . ?
C03Y Ag0A Ag09 51.7(2) . . ?
C03Y Ag0A N03N 173.7(4) . . ?
N03O Ag0A Ag08 120.9(5) . . ?
N03O Ag0A Ag09 143.7(5) . . ?
N03O Ag0A C03Y 160.8(7) . . ?
O00H S00B O00L 114.4(3) . . ?
O00H S00B O00M 115.7(3) . . ?
O00H S00B C03A 104.4(3) . . ?
O00L S00B O00M 114.4(3) . . ?
O00L S00B C03A 102.4(4) . . ?
O00M S00B C03A 103.3(4) . . ?
O00O S00C O00V 114.8(3) . . ?
O00O S00C C046 102.4(4) . . ?
O00V S00C C046 103.2(4) . . ?
O012 S00C O00O 115.0(3) . . ?
O012 S00C O00V 115.4(4) . . ?
O012 S00C C046 103.6(4) . . ?
O011 S00D O019 115.2(4) . . ?
O011 S00D C04T 103.0(5) . . ?
O019 S00D C04T 102.2(4) . . ?
O01A S00D O011 115.4(4) . . ?
O01A S00D O019 114.3(4) . . ?
O01A S00D C04T 104.3(5) . . ?
O03B S00E C047 103.7(6) . . ?
O03B S00E O04U 111.4(8) . . ?
O04D S00E O03B 113.9(6) . . ?
O04D S00E C047 104.9(6) . . ?
O04D S00E O04U 120.2(9) . . ?
O04U S00E C047 100.0(6) . . ?
C01J N00J Ag01 115.7(5) . . ?
C01M N00J Ag01 125.1(5) . . ?
C01M N00J C01J 118.6(6) . . ?
S00B O00L Ag02 129.2(3) . . ?
C01O N00S Ag02 132.8(5) . . ?
C01O N00S C025 119.1(6) . . ?
C025 N00S Ag02 106.7(4) . . ?
C01Q N00T Ag06 123.1(5) . . ?
C01Q N00T C03C 118.5(6) . . ?
C03C N00T Ag06 115.5(5) . . ?
C01J N00U C02M 117.9(6) . . ?
C01Y N00U C01J 121.3(6) . . ?
C01Y N00U C02M 119.5(6) . . ?
C01U N00W Ag03 117.9(4) . . ?
C01U N00W C022 119.2(6) . . ?
C022 N00W Ag03 122.4(5) . . ?
C02Y N00X C028 117.6(7) . . ?
C01M N00Z C022 115.8(6) . . ?
C01M N00Z C02Z 117.3(6) . . ?
C022 N00Z C02Z 113.7(6) . . ?
C01V N013 C025 118.5(6) . . ?
C01V N013 C03H 117.3(6) . . ?
C025 N013 C03H 116.7(6) . . ?
C028 N015 C02H 119.3(6) . . ?
C028 N015 C039 118.7(7) . . ?
C02H N015 C039 116.7(7) . . ?
C029 N016 Ag07 126.4(5) . . ?
C02H N016 Ag07 114.1(5) . . ?
C02H N016 C029 118.6(6) . . ?
C03D N017 Ag04 116.9(5) . . ?
C03J N017 Ag04 123.3(5) . . ?
C03J N017 C03D 118.7(7) . . ?
C01Z N018 C03O 115.5(6) . . ?
C03J N018 C01Z 118.4(6) . . ?
C03J N018 C03O 117.2(6) . . ?
S00D O019 Ag06 167.8(4) . . ?
C01O N01B C01U 120.4(6) . . ?
C01O N01B C02J 118.4(6) . . ?
C01U N01B C02J 114.4(5) . . ?
C01Z N01C Ag03 122.6(5) . . ?
C02L N01C Ag03 116.6(5) . . ?
C02L N01C C01Z 118.4(6) . . ?
C02D N01D Ag09 107.2(5) . . ?
C033 N01D Ag09 132.3(5) . . ?
C033 N01D C02D 118.6(7) . . ?
C01V N01E H01E 119.3 . . ?
C035 N01E H01E 119.3 . . ?
C035 N01E C01V 121.4(7) . . ?
C030 N01F C01Y 118.3(7) . . ?
C034 N01G Ag05 131.8(5) . . ?
C034 N01G C03Q 119.6(7) . . ?
C03Q N01G Ag05 107.6(6) . . ?
C01Q N01I C04S 115.9(7) . . ?
C029 N01I C01Q 119.0(6) . . ?
C029 N01I C04S 119.0(7) . . ?
N00J C01J N00U 117.7(6) . . ?
N00J C01J C021 123.5(7) . . ?
C021 C01J N00U 118.8(7) . . ?
C02D N01L C045 115.2(7) . . ?
C02Y N01L C02D 116.8(6) . . ?
C02Y N01L C045 119.3(7) . . ?
N00J C01M N00Z 115.8(6) . . ?
N00J C01M C02I 121.9(7) . . ?
C02I C01M N00Z 122.3(7) . . ?
C02L N01N C04A 115.3(7) . . ?
C034 N01N C02L 119.0(7) . . ?
C034 N01N C04A 118.4(7) . . ?
N00S C01O N01B 117.3(6) . . ?
N00S C01O C020 120.8(6) . . ?
N01B C01O C020 121.8(7) . . ?
C035 N01P C03D 118.8(6) . . ?
C035 N01P C04O 120.5(8) . . ?
C03D N01P C04O 116.2(7) . . ?
N00T C01Q N01I 115.6(7) . . ?
N00T C01Q C03M 121.3(7) . . ?
C03M C01Q N01I 123.1(7) . . ?
C03T N01R Ag08 130.1(6) . . ?
C040 N01R Ag08 108.0(7) . . ?
C040 N01R C03T 120.3(8) . . ?
Ag01 C01S Ag02 76.9(2) . . ?
C02G C01S Ag01 121.1(5) . . ?
C02G C01S Ag02 113.4(5) . . ?
C038 C01S Ag01 108.8(5) . . ?
C038 C01S Ag02 112.9(5) . . ?
C038 C01S C02G 117.3(6) . . ?
O05F S01T C03G 111.2(9) . . ?
O05F S01T O05S 101.9(10) . . ?
O05F S01T O7 121.7(16) . . ?
O05S S01T C03G 99.9(11) . . ?
O7 S01T C03G 105.2(11) . . ?
O7 S01T O05S 114.9(15) . . ?
N00W C01U N01B 114.0(6) . . ?
N00W C01U C027 122.8(6) . . ?
C027 C01U N01B 123.2(6) . . ?
N01E C01V N013 116.0(6) . . ?
N01E C01V C032 121.5(7) . . ?
C032 C01V N013 122.4(7) . . ?
C030 N01W C03Q 119.4(7) . . ?
C030 N01W C04J 119.3(8) . . ?
C03Q N01W C04J 116.4(8) . . ?
C040 N01X C042 116.7(7) . . ?
C6 N01X C040 120.1(9) . . ?
C6 N01X C042 120.4(10) . . ?
N01F C01Y N00U 115.8(6) . . ?
N01F C01Y C03R 122.6(7) . . ?
C03R C01Y N00U 121.6(7) . . ?
N01C C01Z N018 115.4(6) . . ?
N01C C01Z C02K 121.1(7) . . ?
C02K C01Z N018 123.5(6) . . ?
C01O C020 H020 120.4 . . ?
C02T C020 C01O 119.2(7) . . ?
C02T C020 H020 120.4 . . ?
C01J C021 H021 121.3 . . ?
C01J C021 C02C 117.4(7) . . ?
C02C C021 H021 121.3 . . ?
N00W C022 N00Z 115.6(6) . . ?
N00W C022 C02Q 120.6(6) . . ?
C02Q C022 N00Z 123.9(6) . . ?
C033 N024 C03S 117.8(8) . . ?
C033 N024 C04I 118.3(7) . . ?
C03S N024 C04I 114.5(7) . . ?
N00S C025 N013 114.0(6) . . ?
N00S C025 C02V 123.2(7) . . ?
C02V C025 N013 122.8(7) . . ?
C03S N026 Ag06 115.4(5) . . ?
C056 N026 Ag06 124.5(6) . . ?
C056 N026 C03S 119.2(8) . . ?
C01U C027 H027 121.0 . . ?
C01U C027 C02E 117.9(7) . . ?
C02E C027 H027 121.0 . . ?
N00X C028 N015 114.8(7) . . ?
N00X C028 C03V 122.2(7) . . ?
C03V C028 N015 122.9(7) . . ?
N016 C029 N01I 117.3(6) . . ?
N016 C029 C02O 121.7(7) . . ?
N01I C029 C02O 121.0(8) . . ?
C02H C02A H02A 121.1 . . ?
C02H C02A C02R 117.8(7) . . ?
C02R C02A H02A 121.1 . . ?
C03C N02B C04N 115.2(8) . . ?
C03T N02B C03C 119.9(7) . . ?
C03T N02B C04N 119.5(7) . . ?
C021 C02C H02C 119.8 . . ?
C021 C02C C02I 120.5(7) . . ?
C02I C02C H02C 119.8 . . ?
N01D C02D N01L 113.3(7) . . ?
N01D C02D C037 123.0(8) . . ?
C037 C02D N01L 123.7(7) . . ?
C027 C02E H02E 120.0 . . ?
C02Q C02E C027 120.0(7) . . ?
C02Q C02E H02E 120.0 . . ?
C038 N02F C04M 120.4(8) . . ?
Ag05 C02G Ag04 77.5(3) . . ?
C01S C02G Ag04 120.3(5) . . ?
C01S C02G Ag05 106.7(5) . . ?
C044 C02G Ag04 107.5(5) . . ?
C044 C02G Ag05 120.7(6) . . ?
C044 C02G C01S 118.1(7) . . ?
N016 C02H N015 116.3(7) . . ?
N016 C02H C02A 123.9(8) . . ?
C02A C02H N015 119.7(7) . . ?
C01M C02I C02C 118.1(7) . . ?
C01M C02I H02I 120.9 . . ?
C02C C02I H02I 120.9 . . ?
N01B C02J H02B 109.5 . . ?
N01B C02J H02D 109.5 . . ?
N01B C02J H02F 109.5 . . ?
H02B C02J H02D 109.5 . . ?
H02B C02J H02F 109.5 . . ?
H02D C02J H02F 109.5 . . ?
C01Z C02K H02K 120.4 . . ?
C02P C02K C01Z 119.2(7) . . ?
C02P C02K H02K 120.4 . . ?
N01C C02L N01N 113.6(6) . . ?
N01C C02L C02S 123.7(7) . . ?
C02S C02L N01N 122.7(7) . . ?
N00U C02M H02G 109.5 . . ?
N00U C02M H02H 109.5 . . ?
N00U C02M H02J 109.5 . . ?
H02G C02M H02H 109.5 . . ?
H02G C02M H02J 109.5 . . ?
H02H C02M H02J 109.5 . . ?
Ag08 C02N Ag07 77.6(3) . . ?
C031 C02N Ag07 105.2(6) . . ?
C031 C02N Ag08 119.9(6) . . ?
C031 C02N C03Y 119.4(9) . . ?
C03Y C02N Ag07 119.4(6) . . ?
C03Y C02N Ag08 108.6(7) . . ?
C029 C02O H02O 121.0 . . ?
C02R C02O C029 118.1(8) . . ?
C02R C02O H02O 121.0 . . ?
C02K C02P H02P 120.0 . . ?
C02K C02P C02S 119.9(7) . . ?
C02S C02P H02P 120.0 . . ?
C022 C02Q C02E 119.3(6) . . ?
C022 C02Q H02Q 120.3 . . ?
C02E C02Q H02Q 120.3 . . ?
C02A C02R C02O 119.9(7) . . ?
C02A C02R H02R 120.0 . . ?
C02O C02R H02R 120.0 . . ?
C02L C02S C02P 117.5(7) . . ?
C02L C02S H02S 121.2 . . ?
C02P C02S H02S 121.2 . . ?
C020 C02T H02T 119.9 . . ?
C020 C02T C02V 120.1(7) . . ?
C02V C02T H02T 119.9 . . ?
C02W C02U H02U 121.3 . . ?
C02W C02U C033 117.5(8) . . ?
C033 C02U H02U 121.3 . . ?
C025 C02V C02T 117.5(7) . . ?
C025 C02V H02V 121.3 . . ?
C02T C02V H02V 121.3 . . ?
C02U C02W H02W 119.6 . . ?
C037 C02W C02U 120.9(8) . . ?
C037 C02W H02W 119.6 . . ?
N00X C02Y N01L 114.1(7) . . ?
N00X C02Y C03I 123.9(8) . . ?
C03I C02Y N01L 122.0(7) . . ?
N00Z C02Z H02L 109.5 . . ?
N00Z C02Z H02M 109.5 . . ?
N00Z C02Z H02N 109.5 . . ?
H02L C02Z H02M 109.5 . . ?
H02L C02Z H02N 109.5 . . ?
H02M C02Z H02N 109.5 . . ?
N01F C030 N01W 114.6(7) . . ?
N01F C030 C03Z 122.8(8) . . ?
N01W C030 C03Z 122.5(7) . . ?
C02N C031 H031 118.6 . . ?
N036 C031 C02N 122.7(8) . . ?
N036 C031 H031 118.6 . . ?
C01V C032 H032 121.4 . . ?
C03L C032 C01V 117.1(8) . . ?
C03L C032 H032 121.4 . . ?
N01D C033 N024 116.8(7) . . ?
N01D C033 C02U 122.4(7) . . ?
N024 C033 C02U 120.8(8) . . ?
N01G C034 N01N 116.5(7) . . ?
N01G C034 C03U 120.6(8) . . ?
N01N C034 C03U 122.9(9) . . ?
N01E C035 N01P 117.5(7) . . ?
N01E C035 C03P 120.7(8) . . ?
N01P C035 C03P 121.8(7) . . ?
C031 N036 C05C 118.8(10) . . ?
C02D C037 H037 121.2 . . ?
C02W C037 C02D 117.6(7) . . ?
C02W C037 H037 121.2 . . ?
C01S C038 H038 118.7 . . ?
N02F C038 C01S 122.6(7) . . ?
N02F C038 H038 118.7 . . ?
N015 C039 H03A 109.5 . . ?
N015 C039 H03B 109.5 . . ?
N015 C039 H03C 109.5 . . ?
H03A C039 H03B 109.5 . . ?
H03A C039 H03C 109.5 . . ?
H03B C039 H03C 109.5 . . ?
F00K C03A S00B 109.3(6) . . ?
F00N C03A S00B 111.3(6) . . ?
F00N C03A F00K 106.1(7) . . ?
F00Q C03A S00B 113.2(6) . . ?
F00Q C03A F00K 107.0(7) . . ?
F00Q C03A F00N 109.6(7) . . ?
N00T C03C N02B 113.6(6) . . ?
N00T C03C C03E 122.5(7) . . ?
C03E C03C N02B 123.8(7) . . ?
N017 C03D N01P 116.7(7) . . ?
N017 C03D C048 122.4(8) . . ?
C048 C03D N01P 120.8(7) . . ?
C03C C03E H03E 120.4 . . ?
C03C C03E C03K 119.1(7) . . ?
C03K C03E H03E 120.4 . . ?
F053 C03G S01T 110.0(11) . . ?
F053 C03G F05E 116.1(11) . . ?
F053 C03G F05K 118.9(15) . . ?
F05E C03G S01T 100.4(9) . . ?
F05K C03G S01T 105.2(10) . . ?
F05K C03G F05E 104.1(12) . . ?
N013 C03H H03D 109.5 . . ?
N013 C03H H03F 109.5 . . ?
N013 C03H H03G 109.5 . . ?
H03D C03H H03F 109.5 . . ?
H03D C03H H03G 109.5 . . ?
H03F C03H H03G 109.5 . . ?
C02Y C03I H03I 121.5 . . ?
C04L C03I C02Y 117.1(8) . . ?
C04L C03I H03I 121.5 . . ?
N017 C03J N018 116.2(6) . . ?
N017 C03J C03W 121.6(7) . . ?
C03W C03J N018 122.1(8) . . ?
C03E C03K H03K 120.5 . . ?
C03E C03K C03M 118.9(7) . . ?
C03M C03K H03K 120.5 . . ?
C032 C03L H03L 118.9 . . ?
C03P C03L C032 122.2(8) . . ?
C03P C03L H03L 118.9 . . ?
C01Q C03M C03K 119.6(7) . . ?
C01Q C03M H03M 120.2 . . ?
C03K C03M H03M 120.2 . . ?
C057 N03N Ag0A 128.2(6) . . ?
C057 N03N C52 120.0 . . ?
C52 N03N Ag0A 110.6(6) . . ?
C05U C057 N03N 120.0 . . ?
N03X C057 N03N 107.5(11) . . ?
N03X C057 C05U 132.4(11) . . ?
C057 C05U H05U 120.0 . . ?
C057 C05U C04X 120.0 . . ?
C04X C05U H05U 120.0 . . ?
C05U C04X H04X 120.0 . . ?
C18 C04X C05U 120.0 . . ?
C18 C04X H04X 120.0 . . ?
C04X C18 H18 120.0 . . ?
C04X C18 C52 120.0 . . ?
C52 C18 H18 120.0 . . ?
C18 C52 N03N 120.0 . . ?
N5 C52 N03N 115.7(15) . . ?
N5 C52 C18 124.2(15) . . ?
N018 C03O H03H 109.5 . . ?
N018 C03O H03J 109.5 . . ?
N018 C03O H03N 109.5 . . ?
H03H C03O H03J 109.5 . . ?
H03H C03O H03N 109.5 . . ?
H03J C03O H03N 109.5 . . ?
C035 C03P H03P 121.5 . . ?
C03L C03P C035 116.9(8) . . ?
C03L C03P H03P 121.5 . . ?
N01G C03Q N01W 114.2(7) . . ?
N01G C03Q C04H 121.8(10) . . ?
C04H C03Q N01W 123.8(9) . . ?
C01Y C03R H03R 121.3 . . ?
C01Y C03R C04R 117.4(9) . . ?
C04R C03R H03R 121.3 . . ?
N026 C03S N024 113.5(8) . . ?
N026 C03S C04K 123.0(8) . . ?
C04K C03S N024 123.4(8) . . ?
N01R C03T N02B 117.5(7) . . ?
N01R C03T C04P 120.9(9) . . ?
N02B C03T C04P 121.5(9) . . ?
C034 C03U H03U 120.8 . . ?
C04Z C03U C034 118.4(10) . . ?
C04Z C03U H03U 120.8 . . ?
C028 C03V H03V 120.8 . . ?
C04L C03V C028 118.4(8) . . ?
C04L C03V H03V 120.8 . . ?
C03J C03W H03W 120.6 . . ?
C04B C03W C03J 118.8(9) . . ?
C04B C03W H03W 120.6 . . ?
C057 N03X C056 125.5(12) . . ?
C057 N03X C05B 105.8(12) . . ?
C056 N03X C05B 115.3(11) . . ?
C056 N03X C0 108.2(11) . . ?
C05B N03X C0 128.7(10) . . ?
Ag0A C03Y Ag09 76.7(3) . . ?
C02N C03Y Ag09 113.4(6) . . ?
C02N C03Y Ag0A 120.1(8) . . ?
C02N C03Y C05J 115.8(10) . . ?
C05J C03Y Ag09 111.5(7) . . ?
C05J C03Y Ag0A 112.9(8) . . ?
C030 C03Z H03Z 121.2 . . ?
C04R C03Z C030 117.6(8) . . ?
C04R C03Z H03Z 121.2 . . ?
N01R C040 N01X 114.0(8) . . ?
N01R C040 C049 120.8(12) . . ?
C049 C040 N01X 125.1(10) . . ?
N01X C042 H04A 109.5 . . ?
N01X C042 H04B 109.5 . . ?
N01X C042 H04C 109.5 . . ?
H04A C042 H04B 109.5 . . ?
H04A C042 H04C 109.5 . . ?
H04B C042 H04C 109.5 . . ?
C02G C044 H044 119.7 . . ?
C04M C044 C02G 120.5(8) . . ?
C04M C044 H044 119.7 . . ?
N01L C045 H04D 109.5 . . ?
N01L C045 H04E 109.5 . . ?
N01L C045 H04F 109.5 . . ?
H04D C045 H04E 109.5 . . ?
H04D C045 H04F 109.5 . . ?
H04E C045 H04F 109.5 . . ?
F00P C046 S00C 113.4(7) . . ?
F00P C046 F00Y 107.2(7) . . ?
F00P C046 F010 106.3(7) . . ?
F00Y C046 S00C 111.9(6) . . ?
F00Y C046 F010 106.1(8) . . ?
F010 C046 S00C 111.4(7) . . ?
F01H C047 S00E 112.8(7) . . ?
F04Q C047 S00E 109.6(10) . . ?
F04Q C047 F01H 105.4(9) . . ?
F051 C047 S00E 109.7(8) . . ?
F051 C047 F01H 107.5(12) . . ?
F051 C047 F04Q 111.9(10) . . ?
C03D C048 H048 120.6 . . ?
C03D C048 C04B 118.8(8) . . ?
C04B C048 H048 120.6 . . ?
C040 C049 H049 120.2 . . ?
C04W C049 C040 119.6(11) . . ?
C04W C049 H049 120.2 . . ?
N01N C04A H04S 109.5 . . ?
N01N C04A H04T 109.5 . . ?
N01N C04A H04U 109.5 . . ?
H04S C04A H04T 109.5 . . ?
H04S C04A H04U 109.5 . . ?
H04T C04A H04U 109.5 . . ?
C03W C04B C048 119.6(8) . . ?
C03W C04B H04V 120.2 . . ?
C048 C04B H04V 120.2 . . ?
C03Q C04H H04Z 121.0 . . ?
C04Z C04H C03Q 117.9(10) . . ?
C04Z C04H H04Z 121.0 . . ?
N024 C04I H04G 109.5 . . ?
N024 C04I H04H 109.5 . . ?
N024 C04I H04I 109.5 . . ?
H04G C04I H04H 109.5 . . ?
H04G C04I H04I 109.5 . . ?
H04H C04I H04I 109.5 . . ?
N01W C04J H04 109.5 . . ?
N01W C04J H 109.5 . . ?
N01W C04J HA 109.5 . . ?
H04 C04J H 109.5 . . ?
H04 C04J HA 109.5 . . ?
H C04J HA 109.5 . . ?
C03S C04K H04K 121.9 . . ?
C03S C04K C05H 116.1(9) . . ?
C05H C04K H04K 122.0 . . ?
C03I C04L C03V 120.5(9) . . ?
C03I C04L H04L 119.8 . . ?
C03V C04L H04L 119.8 . . ?
N02F C04M C044 121.0(9) . . ?
N02F C04M C058 112.4(10) . . ?
C044 C04M C058 125.9(9) . . ?
N02B C04N H04J 109.5 . . ?
N02B C04N H04M 109.5 . . ?
N02B C04N H04N 109.5 . . ?
H04J C04N H04M 109.5 . . ?
H04J C04N H04N 109.5 . . ?
H04M C04N H04N 109.5 . . ?
N01P C04O H1 109.5 . . ?
N01P C04O HB 109.5 . . ?
N01P C04O HC 109.5 . . ?
H1 C04O HB 109.5 . . ?
H1 C04O HC 109.5 . . ?
HB C04O HC 109.5 . . ?
C03T C04P H04P 121.3 . . ?
C04W C04P C03T 117.4(11) . . ?
C04W C04P H04P 121.3 . . ?
C03R C04R H2 119.3 . . ?
C03Z C04R C03R 121.3(9) . . ?
C03Z C04R H2 119.3 . . ?
N01I C04S H04O 109.5 . . ?
N01I C04S H04Q 109.5 . . ?
N01I C04S H04R 109.5 . . ?
H04O C04S H04Q 109.5 . . ?
H04O C04S H04R 109.5 . . ?
H04Q C04S H04R 109.5 . . ?
F014 C04T S00D 109.6(8) . . ?
F01K C04T S00D 111.5(7) . . ?
F01K C04T F014 107.6(9) . . ?
F023 C04T S00D 111.5(8) . . ?
F023 C04T F014 107.8(9) . . ?
F023 C04T F01K 108.8(9) . . ?
C049 C04W C04P 120.8(9) . . ?
C049 C04W H04W 119.6 . . ?
C04P C04W H04W 119.6 . . ?
C03U C04Z C04H 121.4(9) . . ?
C03U C04Z H3 119.3 . . ?
C04H C04Z H3 119.3 . . ?
N026 C056 N03X 116.2(9) . . ?
N026 C056 C05M 120.3(9) . . ?
C05M C056 N03X 123.4(9) . . ?
C04M C058 H05D 111.6 . . ?
C04M C058 H05E 111.6 . . ?
H05D C058 H05E 109.4 . . ?
C05P C058 C04M 100.8(12) . . ?
C05P C058 H05D 111.6 . . ?
C05P C058 H05E 111.6 . . ?
N03X C05B H05A 109.5 . . ?
N03X C05B H05B 109.5 . . ?
N03X C05B H05C 109.5 . . ?
H05A C05B H05B 109.5 . . ?
H05A C05B H05C 109.5 . . ?
H05B C05B H05C 109.5 . . ?
N036 C05C C29 111.5(14) . . ?
C05J C05C N036 119.3(10) . . ?
C05J C05C C29 127.6(13) . . ?
C04K C05H H05H 118.8 . . ?
C05M C05H C04K 122.4(11) . . ?
C05M C05H H05H 118.8 . . ?
C03Y C05J H05J 118.2 . . ?
C05C C05J C03Y 123.7(10) . . ?
C05C C05J H05J 118.2 . . ?
C056 C05M H05M 120.6 . . ?
C05H C05M C056 118.8(10) . . ?
C05H C05M H05M 120.6 . . ?
C12 C05N H05N 118.4 . . ?
C19 C05N H05N 118.4 . . ?
C19 C05N C12 123.2(17) . . ?
C058 C05P H05F 111.9 . . ?
C058 C05P H05G 111.9 . . ?
C058 C05P C05R 99.3(12) . . ?
H05F C05P H05G 109.6 . . ?
C05R C05P H05F 111.9 . . ?
C05R C05P H05G 111.9 . . ?
C05P C05R H05I 109.5 . . ?
C05P C05R H05K 109.5 . . ?
C05P C05R H05L 109.5 . . ?
H05I C05R H05K 109.5 . . ?
H05I C05R H05L 109.5 . . ?
H05K C05R H05L 109.5 . . ?
C14 N3 C6 117.7(14) . . ?
C52 N5 C14 126.2(19) . . ?
C52 N5 C0AA 113(2) . . ?
C0AA N5 C14 116.7(18) . . ?
N01X C6 C12 122.4(11) . . ?
N3 C6 N01X 114.5(12) . . ?
N3 C6 C12 122.9(10) . . ?
C05N C12 H12 122.3 . . ?
C6 C12 C05N 115.4(14) . . ?
C6 C12 H12 122.3 . . ?
N3 C14 N5 104.6(17) . . ?
N3 C14 C19 124.7(17) . . ?
N3 C14 C52A 91.1(14) . . ?
C19 C14 N5 130.6(14) . . ?
C19 C14 C52A 143.8(12) . . ?
N5A C14 N3 131(3) . . ?
N5A C14 C19 103(2) . . ?
N5A C14 C52A 44(2) . . ?
C05N C19 N5A 148.5(16) . . ?
C14 C19 C05N 115.9(13) . . ?
C14 C19 N5A 34.0(12) . . ?
N5 C0AA H0AA 109.5 . . ?
N5 C0AA H0AB 109.5 . . ?
N5 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C29 C27 H27A 111.8 . . ?
C29 C27 H27B 111.8 . . ?
C99 C27 H27A 111.8 . . ?
C99 C27 H27B 111.8 . . ?
C99 C27 C29 100.0(16) . . ?
C05C C29 H29A 112.0 . . ?
C05C C29 H29B 112.0 . . ?
C27 C29 C05C 99.0(12) . . ?
C27 C29 H29A 112.0 . . ?
C27 C29 H29B 112.0 . . ?
H29A C29 H29B 109.7 . . ?
C27 C99 H99A 109.5 . . ?
C27 C99 H99B 109.5 . . ?
C27 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O1 S1 C7 105.5(4) . . ?
O1 S1 C20 113.5(5) . . ?
O1 S1 O2 105.4(5) . . ?
O1 S1 O4 113.9(9) . . ?
O1 S1 O9 101.6(8) . . ?
O3 S1 O1 127.7(7) . . ?
O3 S1 C7 104.5(6) . . ?
O3 S1 O2 113.5(8) . . ?
O2 S1 C7 94.9(7) . . ?
O4 S1 C20 116.4(9) . . ?
O4 S1 O9 104.4(9) . . ?
O9 S1 C20 104.9(8) . . ?
F2 C7 S1 111.9(11) . . ?
F2 C7 F3 109.1(12) . . ?
F2 C7 F1 109.0(13) . . ?
F3 C7 S1 103.7(11) . . ?
F1 C7 S1 106.5(11) . . ?
F1 C7 F3 116.6(11) . . ?
F2 C20 S1 114.5(13) . . ?
F3 C20 S1 112.6(14) . . ?
F3 C20 F2 102.7(13) . . ?
F4 C20 S1 106.3(13) . . ?
F4 C20 F2 106.2(15) . . ?
F4 C20 F3 114.7(17) . . ?
C0 N03O Ag0A 119.4(9) . . ?
C0 N03O C52A 120.0 . . ?
C52A N03O Ag0A 119.6(9) . . ?
N03O C0 N03X 123.7(10) . . ?
C05V C0 N03X 116.2(10) . . ?
C05V C0 N03O 120.0 . . ?
C0 C05V H05V 120.0 . . ?
C0 C05V C04Y 120.0 . . ?
C04Y C05V H05V 120.0 . . ?
C05V C04Y H04Y 120.0 . . ?
C18A C04Y C05V 120.0 . . ?
C18A C04Y H04Y 120.0 . . ?
C04Y C18A H18A 120.0 . . ?
C04Y C18A C52A 120.0 . . ?
C52A C18A H18A 120.0 . . ?
N03O C52A C14 107.8(9) . . ?
N03O C52A N5A 115.5(15) . . ?
C18A C52A C14 121.8(10) . . ?
C18A C52A N03O 120.0 . . ?
C18A C52A N5A 124.5(15) . . ?
N5A C52A C14 33.8(12) . . ?
C14 N5A C19 42.8(16) . . ?
C14 N5A C52A 102(3) . . ?
C14 N5A C0AB 134(3) . . ?
C52A N5A C19 142(2) . . ?
C52A N5A C0AB 115(2) . . ?
C0AB N5A C19 92.8(18) . . ?
N5A C0AB H0AD 109.5 . . ?
N5A C0AB H0AE 109.5 . . ?
N5A C0AB H0AF 109.5 . . ?
H0AD C0AB H0AE 109.5 . . ?
H0AD C0AB H0AF 109.5 . . ?
H0AE C0AB H0AF 109.5 . . ?

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
Ag01 N00J C01J N00U -10.6(8) . . . . ?
Ag01 N00J C01J C021 170.2(5) . . . . ?
Ag01 N00J C01M N00Z 11.0(8) . . . . ?
Ag01 N00J C01M C02I -168.3(5) . . . . ?
Ag01 C01S C02G Ag04 -88.7(6) . . . . ?
Ag01 C01S C02G Ag05 -3.6(7) . . . . ?
Ag01 C01S C02G C044 136.3(7) . . . . ?
Ag01 C01S C038 N02F -144.7(7) . . . . ?
Ag02 N00S C01O N01B -14.2(9) . . . . ?
Ag02 N00S C01O C020 162.3(5) . . . . ?
Ag02 N00S C025 N013 14.4(7) . . . . ?
Ag02 N00S C025 C02V -167.3(6) . . . . ?
Ag02 C01S C02G Ag04 -0.2(8) . . . . ?
Ag02 C01S C02G Ag05 84.9(5) . . . . ?
Ag02 C01S C02G C044 -135.2(7) . . . . ?
Ag02 C01S C038 N02F 132.0(7) . . . . ?
Ag03 N00W C01U N01B -13.6(7) . . . . ?
Ag03 N00W C01U C027 168.8(5) . . . . ?
Ag03 N00W C022 N00Z 14.0(8) . . . . ?
Ag03 N00W C022 C02Q -166.2(5) . . . . ?
Ag03 N01C C01Z N018 22.5(9) . . . . ?
Ag03 N01C C01Z C02K -157.9(6) . . . . ?
Ag03 N01C C02L N01N -19.4(9) . . . . ?
Ag03 N01C C02L C02S 160.2(7) . . . . ?
Ag04 N017 C03D N01P -15.7(9) . . . . ?
Ag04 N017 C03D C048 167.0(6) . . . . ?
Ag04 N017 C03J N018 13.1(9) . . . . ?
Ag04 N017 C03J C03W -165.3(6) . . . . ?
Ag04 C02G C044 C04M -137.4(10) . . . . ?
Ag05 N01G C034 N01N -14.5(10) . . . . ?
Ag05 N01G C034 C03U 162.5(6) . . . . ?
Ag05 N01G C03Q N01W 13.9(8) . . . . ?
Ag05 N01G C03Q C04H -170.1(7) . . . . ?
Ag05 C02G C044 C04M 137.0(10) . . . . ?
Ag06 N00T C01Q N01I 25.0(9) . . . . ?
Ag06 N00T C01Q C03M -156.2(6) . . . . ?
Ag06 N00T C03C N02B -25.5(9) . . . . ?
Ag06 N00T C03C C03E 156.7(7) . . . . ?
Ag06 N026 C03S N024 -17.1(10) . . . . ?
Ag06 N026 C03S C04K 166.9(9) . . . . ?
Ag06 N026 C056 N03X 17.8(15) . . . . ?
Ag06 N026 C056 C05M -164.3(10) . . . . ?
Ag07 N016 C029 N01I 11.9(10) . . . . ?
Ag07 N016 C029 C02O -168.2(6) . . . . ?
Ag07 N016 C02H N015 -14.5(8) . . . . ?
Ag07 N016 C02H C02A 169.2(6) . . . . ?
Ag07 C02N C031 N036 -131.7(8) . . . . ?
Ag07 C02N C03Y Ag09 -3.2(10) . . . . ?
Ag07 C02N C03Y Ag0A -91.0(7) . . . . ?
Ag07 C02N C03Y C05J 127.6(8) . . . . ?
Ag08 N01R C03T N02B -17.9(11) . . . . ?
Ag08 N01R C03T C04P 158.3(6) . . . . ?
Ag08 N01R C040 N01X 19.3(8) . . . . ?
Ag08 N01R C040 C049 -162.8(7) . . . . ?
Ag08 C02N C031 N036 144.0(7) . . . . ?
Ag08 C02N C03Y Ag09 82.7(7) . . . . ?
Ag08 C02N C03Y Ag0A -5.1(8) . . . . ?
Ag08 C02N C03Y C05J -146.5(8) . . . . ?
Ag09 N01D C02D N01L 17.5(7) . . . . ?
Ag09 N01D C02D C037 -164.6(6) . . . . ?
Ag09 N01D C033 N024 -20.0(10) . . . . ?
Ag09 N01D C033 C02U 159.3(6) . . . . ?
Ag09 C03Y C05J C05C 133.3(13) . . . . ?
Ag0A N03N C057 C05U -166.2(9) . . . . ?
Ag0A N03N C057 N03X 16.2(11) . . . . ?
Ag0A N03N C52 C18 168.5(8) . . . . ?
Ag0A N03N C52 N5 -15.0(16) . . . . ?
Ag0A C03Y C05J C05C -142.6(13) . . . . ?
Ag0A N03O C0 N03X 9.6(16) . . . . ?
Ag0A N03O C0 C05V -168.2(11) . . . . ?
Ag0A N03O C52A C14 22.6(11) . . . . ?
Ag0A N03O C52A C18A 168.2(11) . . . . ?
Ag0A N03O C52A N5A -12.9(19) . . . . ?
O00H S00B O00L Ag02 133.7(4) . . . . ?
O00H S00B C03A F00K 65.2(6) . . . . ?
O00H S00B C03A F00N -177.8(6) . . . . ?
O00H S00B C03A F00Q -53.9(7) . . . . ?
N00J C01J C021 C02C -0.6(11) . . . . ?
N00J C01M C02I C02C -1.4(11) . . . . ?
O00L S00B C03A F00K -54.3(6) . . . . ?
O00L S00B C03A F00N 62.7(7) . . . . ?
O00L S00B C03A F00Q -173.4(6) . . . . ?
O00M S00B O00L Ag02 -3.1(5) . . . . ?
O00M S00B C03A F00K -173.4(5) . . . . ?
O00M S00B C03A F00N -56.4(7) . . . . ?
O00M S00B C03A F00Q 67.5(7) . . . . ?
O00O S00C C046 F00P -61.1(7) . . . . ?
O00O S00C C046 F00Y 177.4(6) . . . . ?
O00O S00C C046 F010 58.8(7) . . . . ?
N00S C01O C020 C02T 0.9(10) . . . . ?
N00S C025 C02V C02T 1.7(11) . . . . ?
N00T C01Q C03M C03K 0.5(12) . . . . ?
N00T C03C C03E C03K 1.5(13) . . . . ?
N00U C01J C021 C02C -179.8(7) . . . . ?
N00U C01Y C03R C04R -177.6(8) . . . . ?
O00V S00C C046 F00P 58.3(7) . . . . ?
O00V S00C C046 F00Y -63.1(7) . . . . ?
O00V S00C C046 F010 178.2(6) . . . . ?
N00W C01U C027 C02E -0.7(10) . . . . ?
N00W C022 C02Q C02E -3.7(10) . . . . ?
N00X C028 C03V C04L 5.6(12) . . . . ?
N00X C02Y C03I C04L 4.1(14) . . . . ?
N00Z C01M C02I C02C 179.3(7) . . . . ?
N00Z C022 C02Q C02E 176.1(6) . . . . ?
O011 S00D O019 Ag06 -47.9(19) . . . . ?
O011 S00D C04T F014 -54.9(8) . . . . ?
O011 S00D C04T F01K 64.1(9) . . . . ?
O011 S00D C04T F023 -174.1(7) . . . . ?
O012 S00C C046 F00P 178.9(6) . . . . ?
O012 S00C C046 F00Y 57.5(7) . . . . ?
O012 S00C C046 F010 -61.1(7) . . . . ?
N013 C01V C032 C03L 177.9(7) . . . . ?
N013 C025 C02V C02T 179.8(7) . . . . ?
N015 C028 C03V C04L -176.7(8) . . . . ?
N016 C029 C02O C02R 0.3(12) . . . . ?
N017 C03D C048 C04B -0.4(13) . . . . ?
N017 C03J C03W C04B -1.4(12) . . . . ?
N018 C01Z C02K C02P 177.4(8) . . . . ?
N018 C03J C03W C04B -179.7(7) . . . . ?
O019 S00D C04T F014 64.9(8) . . . . ?
O019 S00D C04T F01K -176.1(8) . . . . ?
O019 S00D C04T F023 -54.3(8) . . . . ?
O01A S00D O019 Ag06 89.2(19) . . . . ?
O01A S00D C04T F014 -175.7(6) . . . . ?
O01A S00D C04T F01K -56.7(9) . . . . ?
O01A S00D C04T F023 65.0(8) . . . . ?
N01B C01O C020 C02T 177.2(7) . . . . ?
N01B C01U C027 C02E -178.1(6) . . . . ?
N01C C01Z C02K C02P -2.1(12) . . . . ?
N01C C02L C02S C02P -0.4(13) . . . . ?
N01D C02D C037 C02W 0.6(11) . . . . ?
N01E C01V C032 C03L -4.4(11) . . . . ?
N01E C035 C03P C03L 0.1(12) . . . . ?
N01F C01Y C03R C04R 0.6(13) . . . . ?
N01F C030 C03Z C04R 1.2(15) . . . . ?
N01G C034 C03U C04Z 5.8(14) . . . . ?
N01G C03Q C04H C04Z 3.5(14) . . . . ?
N01I C01Q C03M C03K 179.2(8) . . . . ?
N01I C029 C02O C02R -179.8(7) . . . . ?
C01J N00J C01M N00Z -178.4(6) . . . . ?
C01J N00J C01M C02I 2.3(10) . . . . ?
C01J N00U C01Y N01F -6.5(10) . . . . ?
C01J N00U C01Y C03R 171.9(7) . . . . ?
C01J C021 C02C C02I 1.5(12) . . . . ?
N01L C02D C037 C02W 178.2(7) . . . . ?
N01L C02Y C03I C04L -173.4(8) . . . . ?
C01M N00J C01J N00U 177.9(6) . . . . ?
C01M N00J C01J C021 -1.3(10) . . . . ?
C01M N00Z C022 N00W -151.4(6) . . . . ?
C01M N00Z C022 C02Q 28.8(9) . . . . ?
N01N C02L C02S C02P 179.2(8) . . . . ?
N01N C034 C03U C04Z -177.4(9) . . . . ?
C01O N00S C025 N013 -177.6(6) . . . . ?
C01O N00S C025 C02V 0.7(10) . . . . ?
C01O N01B C01U N00W 122.0(7) . . . . ?
C01O N01B C01U C027 -60.4(9) . . . . ?
C01O C020 C02T C02V 1.6(11) . . . . ?
N01P C035 C03P C03L 179.3(7) . . . . ?
N01P C03D C048 C04B -177.6(8) . . . . ?
C01Q N00T C03C N02B 173.3(7) . . . . ?
C01Q N00T C03C C03E -4.5(12) . . . . ?
C01Q N01I C029 N016 42.4(10) . . . . ?
C01Q N01I C029 C02O -137.5(8) . . . . ?
N01R C03T C04P C04W 2.0(12) . . . . ?
N01R C040 C049 C04W 0.3(13) . . . . ?
C01S C02G C044 C04M 2.8(15) . . . . ?
C01U N00W C022 N00Z -174.9(6) . . . . ?
C01U N00W C022 C02Q 4.9(9) . . . . ?
C01U N01B C01O N00S -27.7(9) . . . . ?
C01U N01B C01O C020 155.8(6) . . . . ?
C01U C027 C02E C02Q 1.9(10) . . . . ?
C01V N013 C025 N00S -120.0(7) . . . . ?
C01V N013 C025 C02V 61.7(9) . . . . ?
C01V N01E C035 N01P 179.1(6) . . . . ?
C01V N01E C035 C03P -1.7(11) . . . . ?
C01V C032 C03L C03P 2.9(12) . . . . ?
N01W C030 C03Z C04R -173.9(9) . . . . ?
N01W C03Q C04H C04Z 179.0(9) . . . . ?
N01X C040 C049 C04W 178.0(9) . . . . ?
N01X C6 C12 C05N -178.7(8) . . . . ?
C01Y N00U C01J N00J 68.8(9) . . . . ?
C01Y N00U C01J C021 -111.9(8) . . . . ?
C01Y N01F C030 N01W 174.8(7) . . . . ?
C01Y N01F C030 C03Z -0.7(12) . . . . ?
C01Y C03R C04R C03Z -0.1(16) . . . . ?
C01Z N018 C03J N017 50.2(9) . . . . ?
C01Z N018 C03J C03W -131.4(8) . . . . ?
C01Z N01C C02L N01N 177.9(7) . . . . ?
C01Z N01C C02L C02S -2.5(12) . . . . ?
C01Z C02K C02P C02S -0.8(13) . . . . ?
C020 C02T C02V C025 -2.8(11) . . . . ?
C021 C02C C02I C01M -0.5(12) . . . . ?
C022 N00W C01U N01B 174.9(6) . . . . ?
C022 N00W C01U C027 -2.7(10) . . . . ?
C022 N00Z C01M N00J 56.5(8) . . . . ?
C022 N00Z C01M C02I -124.3(7) . . . . ?
N024 C03S C04K C05H -174.5(11) . . . . ?
C025 N00S C01O N01B -178.5(6) . . . . ?
C025 N00S C01O C020 -2.0(10) . . . . ?
C025 N013 C01V N01E 17.7(9) . . . . ?
C025 N013 C01V C032 -164.6(7) . . . . ?
N026 C03S C04K C05H 1.0(18) . . . . ?
N026 C056 C05M C05H -4(2) . . . . ?
C027 C02E C02Q C022 0.2(10) . . . . ?
C028 N00X C02Y N01L 177.0(7) . . . . ?
C028 N00X C02Y C03I -0.7(12) . . . . ?
C028 N015 C02H N016 83.5(9) . . . . ?
C028 N015 C02H C02A -100.0(8) . . . . ?
C028 C03V C04L C03I -1.9(14) . . . . ?
C029 N016 C02H N015 175.6(6) . . . . ?
C029 N016 C02H C02A -0.7(11) . . . . ?
C029 N01I C01Q N00T -145.9(7) . . . . ?
C029 N01I C01Q C03M 35.3(11) . . . . ?
C029 C02O C02R C02A -0.6(12) . . . . ?
N02B C03C C03E C03K -176.1(8) . . . . ?
N02B C03T C04P C04W 178.0(8) . . . . ?
C02D N01D C033 N024 178.0(6) . . . . ?
C02D N01D C033 C02U -2.8(11) . . . . ?
C02D N01L C02Y N00X 20.8(10) . . . . ?
C02D N01L C02Y C03I -161.5(8) . . . . ?
N02F C04M C058 C05P -84.2(14) . . . . ?
C02G C01S C038 N02F -2.7(12) . . . . ?
C02G C044 C04M N02F -1.4(19) . . . . ?
C02G C044 C04M C058 167.8(10) . . . . ?
C02H N015 C028 N00X -12.2(10) . . . . ?
C02H N015 C028 C03V 170.0(7) . . . . ?
C02H N016 C029 N01I -179.5(7) . . . . ?
C02H N016 C029 C02O 0.3(11) . . . . ?
C02H C02A C02R C02O 0.2(12) . . . . ?
C02J N01B C01O N00S -177.2(6) . . . . ?
C02J N01B C01O C020 6.3(10) . . . . ?
C02J N01B C01U N00W -87.3(7) . . . . ?
C02J N01B C01U C027 90.3(8) . . . . ?
C02K C02P C02S C02L 2.0(13) . . . . ?
C02L N01C C01Z N018 -175.9(7) . . . . ?
C02L N01C C01Z C02K 3.7(11) . . . . ?
C02L N01N C034 N01G -30.5(10) . . . . ?
C02L N01N C034 C03U 152.5(8) . . . . ?
C02M N00U C01J N00J -124.3(7) . . . . ?
C02M N00U C01J C021 55.0(9) . . . . ?
C02M N00U C01Y N01F -173.2(6) . . . . ?
C02M N00U C01Y C03R 5.2(11) . . . . ?
C02N C031 N036 C05C -4.7(15) . . . . ?
C02N C03Y C05J C05C 1.6(18) . . . . ?
C02R C02A C02H N015 -175.8(7) . . . . ?
C02R C02A C02H N016 0.5(12) . . . . ?
C02U C02W C037 C02D -1.6(12) . . . . ?
C02W C02U C033 N01D 1.8(12) . . . . ?
C02W C02U C033 N024 -179.0(7) . . . . ?
C02Y N00X C028 N015 177.8(6) . . . . ?
C02Y N00X C028 C03V -4.3(11) . . . . ?
C02Y N01L C02D N01D -115.1(8) . . . . ?
C02Y N01L C02D C037 67.1(10) . . . . ?
C02Y C03I C04L C03V -2.6(14) . . . . ?
C02Z N00Z C01M N00J -164.9(6) . . . . ?
C02Z N00Z C01M C02I 14.4(10) . . . . ?
C02Z N00Z C022 N00W 68.4(7) . . . . ?
C02Z N00Z C022 C02Q -111.3(8) . . . . ?
C030 N01F C01Y N00U 178.1(7) . . . . ?
C030 N01F C01Y C03R -0.2(11) . . . . ?
C030 N01W C03Q N01G -117.9(8) . . . . ?
C030 N01W C03Q C04H 66.3(11) . . . . ?
C030 C03Z C04R C03R -0.8(17) . . . . ?
C031 C02N C03Y Ag09 -134.7(7) . . . . ?
C031 C02N C03Y Ag0A 137.5(7) . . . . ?
C031 C02N C03Y C05J -3.9(13) . . . . ?
C031 N036 C05C C05J 2.1(19) . . . . ?
C031 N036 C05C C29 168.7(10) . . . . ?
C032 C03L C03P C035 -0.8(13) . . . . ?
C033 N01D C02D N01L -176.3(6) . . . . ?
C033 N01D C02D C037 1.6(11) . . . . ?
C033 N024 C03S N026 126.6(8) . . . . ?
C033 N024 C03S C04K -57.4(12) . . . . ?
C033 C02U C02W C037 0.5(12) . . . . ?
C034 N01G C03Q N01W -176.4(6) . . . . ?
C034 N01G C03Q C04H -0.4(11) . . . . ?
C034 N01N C02L N01C 127.8(7) . . . . ?
C034 N01N C02L C02S -51.8(11) . . . . ?
C034 C03U C04Z C04H -2.7(17) . . . . ?
C035 N01E C01V N013 -178.3(6) . . . . ?
C035 N01E C01V C032 4.0(10) . . . . ?
C035 N01P C03D N017 74.3(9) . . . . ?
C035 N01P C03D C048 -108.4(9) . . . . ?
N036 C05C C05J C03Y -1(2) . . . . ?
N036 C05C C29 C27 105.6(19) . . . . ?
C038 C01S C02G Ag04 134.2(6) . . . . ?
C038 C01S C02G Ag05 -140.7(6) . . . . ?
C038 C01S C02G C044 -0.8(11) . . . . ?
C038 N02F C04M C044 -2.1(18) . . . . ?
C038 N02F C04M C058 -172.6(9) . . . . ?
C039 N015 C028 N00X -165.7(7) . . . . ?
C039 N015 C028 C03V 16.5(11) . . . . ?
C039 N015 C02H N016 -122.5(7) . . . . ?
C039 N015 C02H C02A 54.0(10) . . . . ?
C03A S00B O00L Ag02 -114.1(4) . . . . ?
O03B S00E C047 F01H 176.2(9) . . . . ?
O03B S00E C047 F04Q -66.7(9) . . . . ?
O03B S00E C047 F051 56.5(11) . . . . ?
C03C N00T C01Q N01I -175.4(7) . . . . ?
C03C N00T C01Q C03M 3.4(11) . . . . ?
C03C N02B C03T N01R -25.4(11) . . . . ?
C03C N02B C03T C04P 158.4(8) . . . . ?
C03C C03E C03K C03M 2.5(12) . . . . ?
C03D N017 C03J N018 -179.4(6) . . . . ?
C03D N017 C03J C03W 2.3(11) . . . . ?
C03D N01P C035 N01E -11.7(10) . . . . ?
C03D N01P C035 C03P 169.1(7) . . . . ?
C03D C048 C04B C03W 1.3(14) . . . . ?
C03E C03K C03M C01Q -3.5(13) . . . . ?
C03H N013 C01V N01E 166.7(6) . . . . ?
C03H N013 C01V C032 -15.6(10) . . . . ?
C03H N013 C025 N00S 90.8(7) . . . . ?
C03H N013 C025 C02V -87.5(8) . . . . ?
C03J N017 C03D N01P 175.9(7) . . . . ?
C03J N017 C03D C048 -1.3(11) . . . . ?
C03J N018 C01Z N01C -155.1(7) . . . . ?
C03J N018 C01Z C02K 25.3(11) . . . . ?
C03J C03W C04B C048 -0.4(13) . . . . ?
N03N C057 C05U C04X 0.0 . . . . ?
N03N C057 N03X C056 53.8(14) . . . . ?
N03N C057 N03X C05B -168.0(8) . . . . ?
N03N C52 N5 C14 77(3) . . . . ?
N03N C52 N5 C0AA -125.8(19) . . . . ?
C057 N03N C52 C18 0.0 . . . . ?
C057 N03N C52 N5 176.5(18) . . . . ?
C057 C05U C04X C18 0.0 . . . . ?
C057 N03X C056 N026 -159.0(13) . . . . ?
C057 N03X C056 C05M 23(2) . . . . ?
C05U C057 N03X C056 -123.4(14) . . . . ?
C05U C057 N03X C05B 14.8(15) . . . . ?
C05U C04X C18 C52 0.0 . . . . ?
C04X C18 C52 N03N 0.0 . . . . ?
C04X C18 C52 N5 -176.1(19) . . . . ?
C18 C52 N5 C14 -107(2) . . . . ?
C18 C52 N5 C0AA 50(3) . . . . ?
C52 N03N C057 C05U 0.0 . . . . ?
C52 N03N C057 N03X -177.6(12) . . . . ?
C52 N5 C14 N3 -11(3) . . . . ?
C52 N5 C14 C19 164.4(19) . . . . ?
C03O N018 C01Z N01C 58.4(9) . . . . ?
C03O N018 C01Z C02K -121.2(8) . . . . ?
C03O N018 C03J N017 -163.8(7) . . . . ?
C03O N018 C03J C03W 14.6(10) . . . . ?
C03Q N01G C034 N01N 178.7(6) . . . . ?
C03Q N01G C034 C03U -4.3(11) . . . . ?
C03Q N01W C030 N01F 21.8(11) . . . . ?
C03Q N01W C030 C03Z -162.6(9) . . . . ?
C03Q C04H C04Z C03U -1.8(18) . . . . ?
C03S N024 C033 N01D -28.9(10) . . . . ?
C03S N024 C033 C02U 151.8(7) . . . . ?
C03S N026 C056 N03X -173.6(10) . . . . ?
C03S N026 C056 C05M 4.3(18) . . . . ?
C03S C04K C05H C05M -1(2) . . . . ?
C03T N01R C040 N01X -174.1(7) . . . . ?
C03T N01R C040 C049 3.8(12) . . . . ?
C03T N02B C03C N00T 128.9(8) . . . . ?
C03T N02B C03C C03E -53.3(12) . . . . ?
C03T C04P C04W C049 2.2(14) . . . . ?
N03X C057 C05U C04X 176.9(15) . . . . ?
N03X C056 C05M C05H 173.5(15) . . . . ?
N03X C0 C05V C04Y -178.0(13) . . . . ?
C03Y C02N C031 N036 5.7(13) . . . . ?
C040 N01R C03T N02B 178.8(7) . . . . ?
C040 N01R C03T C04P -5.0(12) . . . . ?
C040 N01X C6 N3 18.0(11) . . . . ?
C040 N01X C6 C12 -166.3(8) . . . . ?
C040 C049 C04W C04P -3.4(15) . . . . ?
C042 N01X C040 N01R 81.9(10) . . . . ?
C042 N01X C040 C049 -95.9(10) . . . . ?
C042 N01X C6 N3 178.2(8) . . . . ?
C042 N01X C6 C12 -6.1(13) . . . . ?
C044 C04M C058 C05P 105.7(16) . . . . ?
C045 N01L C02D N01D 97.5(8) . . . . ?
C045 N01L C02D C037 -80.3(10) . . . . ?
C045 N01L C02Y N00X 166.8(7) . . . . ?
C045 N01L C02Y C03I -15.5(12) . . . . ?
C04A N01N C02L N01C -82.5(9) . . . . ?
C04A N01N C02L C02S 97.9(10) . . . . ?
C04A N01N C034 N01G -179.3(7) . . . . ?
C04A N01N C034 C03U 3.7(11) . . . . ?
O04D S00E C047 F01H 56.4(11) . . . . ?
O04D S00E C047 F04Q 173.5(9) . . . . ?
O04D S00E C047 F051 -63.3(12) . . . . ?
C04I N024 C033 N01D -173.6(8) . . . . ?
C04I N024 C033 C02U 7.2(12) . . . . ?
C04I N024 C03S N026 -87.5(9) . . . . ?
C04I N024 C03S C04K 88.5(12) . . . . ?
C04J N01W C030 N01F 176.2(8) . . . . ?
C04J N01W C030 C03Z -8.3(14) . . . . ?
C04J N01W C03Q N01G 87.1(9) . . . . ?
C04J N01W C03Q C04H -88.8(11) . . . . ?
C04K C05H C05M C056 3(3) . . . . ?
C04M N02F C038 C01S 4.2(14) . . . . ?
C04M C058 C05P C05R 179.9(10) . . . . ?
C04N N02B C03C N00T -77.2(9) . . . . ?
C04N N02B C03C C03E 100.6(10) . . . . ?
C04N N02B C03T N01R -178.2(8) . . . . ?
C04N N02B C03T C04P 5.6(12) . . . . ?
C04O N01P C035 N01E -166.7(7) . . . . ?
C04O N01P C035 C03P 14.1(12) . . . . ?
C04O N01P C03D N017 -129.6(8) . . . . ?
C04O N01P C03D C048 47.7(11) . . . . ?
C04S N01I C01Q N00T 62.0(10) . . . . ?
C04S N01I C01Q C03M -116.7(9) . . . . ?
C04S N01I C029 N016 -166.4(8) . . . . ?
C04S N01I C029 C02O 13.7(12) . . . . ?
C04T S00D O019 Ag06 -158.8(18) . . . . ?
O04U S00E C047 F01H -68.7(11) . . . . ?
O04U S00E C047 F04Q 48.4(10) . . . . ?
O04U S00E C047 F051 171.6(12) . . . . ?
C056 N026 C03S N024 173.2(9) . . . . ?
C056 N026 C03S C04K -2.7(16) . . . . ?
C056 N03X C0 N03O 51.5(14) . . . . ?
C056 N03X C0 C05V -130.6(9) . . . . ?
C05B N03X C056 N026 66.2(13) . . . . ?
C05B N03X C056 C05M -111.7(15) . . . . ?
C05B N03X C0 N03O -161.4(12) . . . . ?
C05B N03X C0 C05V 16.5(14) . . . . ?
O05F S01T C03G F053 177.7(11) . . . . ?
O05F S01T C03G F05E -59.3(12) . . . . ?
O05F S01T C03G F05K 48.6(14) . . . . ?
C05J C05C C29 C27 -89(2) . . . . ?
O05S S01T C03G F053 70.8(13) . . . . ?
O05S S01T C03G F05E -166.3(11) . . . . ?
O05S S01T C03G F05K -58.4(14) . . . . ?
O7 S01T C03G F053 -48.6(17) . . . . ?
O7 S01T C03G F05E 74.3(15) . . . . ?
O7 S01T C03G F05K -177.8(17) . . . . ?
N3 C6 C12 C05N -3.3(13) . . . . ?
N3 C14 C19 C05N -2(2) . . . . ?
N3 C14 C19 N5A -169(2) . . . . ?
N3 C14 N5A C19 168(3) . . . . ?
N3 C14 N5A C52A -29(3) . . . . ?
N3 C14 N5A C0AB -174(2) . . . . ?
N5 C14 C19 C05N -176.6(16) . . . . ?
C6 N01X C040 N01R -117.2(8) . . . . ?
C6 N01X C040 C049 65.0(12) . . . . ?
C6 N3 C14 N5 175.1(12) . . . . ?
C6 N3 C14 C19 -0.8(17) . . . . ?
C6 N3 C14 C52A 173.6(8) . . . . ?
C6 N3 C14 N5A -167(2) . . . . ?
C12 C05N C19 C14 1.8(19) . . . . ?
C12 C05N C19 N5A 15(3) . . . . ?
C14 N3 C6 N01X 179.1(8) . . . . ?
C14 N3 C6 C12 3.5(13) . . . . ?
C14 C52A N5A C19 19.4(17) . . . . ?
C14 C52A N5A C0AB 152(3) . . . . ?
C19 C05N C12 C6 0.6(16) . . . . ?
C19 C14 N5A C52A 162.6(16) . . . . ?
C19 C14 N5A C0AB 18(4) . . . . ?
C0AA N5 C14 N3 -167.7(19) . . . . ?
C0AA N5 C14 C19 8(3) . . . . ?
C29 C05C C05J C03Y -164.9(13) . . . . ?
C99 C27 C29 C05C -179(3) . . . . ?
O1 S1 C7 F2 -49.6(10) . . . . ?
O1 S1 C7 F3 -167.0(7) . . . . ?
O1 S1 C7 F1 69.4(8) . . . . ?
O1 S1 C20 F2 28.2(11) . . . . ?
O1 S1 C20 F3 145.1(9) . . . . ?
O1 S1 C20 F4 -88.6(10) . . . . ?
O3 S1 C7 F2 173.8(11) . . . . ?
O3 S1 C7 F3 56.4(10) . . . . ?
O3 S1 C7 F1 -67.2(11) . . . . ?
O2 S1 C7 F2 58.0(10) . . . . ?
O2 S1 C7 F3 -59.4(8) . . . . ?
O2 S1 C7 F1 177.0(9) . . . . ?
O4 S1 C20 F2 163.4(13) . . . . ?
O4 S1 C20 F3 -79.7(14) . . . . ?
O4 S1 C20 F4 46.6(15) . . . . ?
O9 S1 C20 F2 -81.7(13) . . . . ?
O9 S1 C20 F3 35.1(14) . . . . ?
O9 S1 C20 F4 161.4(13) . . . . ?
N03O C0 C05V C04Y 0.0 . . . . ?
N03O C52A N5A C14 84(2) . . . . ?
N03O C52A N5A C19 104(3) . . . . ?
N03O C52A N5A C0AB -123(2) . . . . ?
C0 N03X C056 N026 -141.7(11) . . . . ?
C0 N03X C056 C05M 40.4(17) . . . . ?
C0 N03O C52A C14 -145.6(13) . . . . ?
C0 N03O C52A C18A 0.0 . . . . ?
C0 N03O C52A N5A 179(2) . . . . ?
C0 C05V C04Y C18A 0.0 . . . . ?
C05V C04Y C18A C52A 0.0 . . . . ?
C04Y C18A C52A C14 140.7(14) . . . . ?
C04Y C18A C52A N03O 0.0 . . . . ?
C04Y C18A C52A N5A -179(2) . . . . ?
C18A C52A N5A C14 -97(2) . . . . ?
C18A C52A N5A C19 -78(3) . . . . ?
C18A C52A N5A C0AB 55(3) . . . . ?
C52A C14 C19 C05N -172.2(14) . . . . ?
C52A C14 C19 N5A 21(2) . . . . ?
C52A C14 N5A C19 -162.6(16) . . . . ?
C52A C14 N5A C0AB -144(5) . . . . ?
C52A N03O C0 N03X 177.9(14) . . . . ?
C52A N03O C0 C05V 0.0 . . . . ?
N5A C14 C19 C05N 167.3(18) . . . . ?

_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 0.184 -0.184 0.000 1289.3 326.5 ?
2 0.151 0.143 0.544 35.9 1.8 ?
3 -0.151 0.857 0.456 35.9 0.8 ?
4 0.173 0.487 0.555 9.3 0.0 ?
5 0.460 0.825 0.766 19.2 0.0 ?
6 0.540 0.175 0.234 19.2 0.8 ?
7 0.827 0.513 0.445 9.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.134
_oxdiff_exptl_absorpt_empirical_full_min 0.755
####################################################################### 
# 
# 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_20201105-Pr-coupling
_database_code_depnum_ccdc_archive 'CCDC 2060712'
loop_
_audit_author_name
_audit_author_address
'Cuicui Li Liang Zhao'
;Tsinghua University
China
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2021-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '2(C F3 O3 S), C16 H22 N2'
_chemical_formula_sum            'C18 H22 F6 N2 O6 S2'
_chemical_formula_weight         540.51
_chemical_oxdiff_formula         CHONSF
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.0344(3)
_cell_length_b                   12.9270(4)
_cell_length_c                   15.4280(5)
_cell_angle_alpha                85.714(2)
_cell_angle_beta                 87.099(3)
_cell_angle_gamma                87.475(3)
_cell_volume                     1792.99(10)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7752
_cell_measurement_temperature    173
_cell_measurement_theta_max      65.1340
_cell_measurement_theta_min      4.2830
_exptl_absorpt_coefficient_mu    2.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.5016
_exptl_crystal_description       block
_exptl_crystal_F_000             839.4592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17157
_diffrn_reflns_theta_full        65.2307
_diffrn_reflns_theta_max         65.23
_diffrn_reflns_theta_min         3.43
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9824
_diffrn_measured_fraction_theta_max 0.9824
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  31.00   1.00    1.00    --  -42.06  57.00 120.00  101
  2  ω   -115.00 -14.00   1.00    1.00    --  -42.06 -57.00 -30.00  101
  3  ω    -87.00  -6.00   1.00    1.00    --  -42.06 125.00-150.00   81
  4  ω    103.00 166.00   1.00    1.00    --   89.35  77.00-120.00   63
  5  ω     97.00 163.00   1.00    1.00    --   89.35 125.00-180.00   66
  6  ω      8.00 142.00   1.00    1.00    --   89.35 -15.00-150.00  134
  7  ω    103.00 166.00   1.00    1.00    --   89.35  77.00-180.00   63
  8  ω     17.00 118.00   1.00    1.00    --   89.35 -61.00-120.00  101
  9  ω     27.00 112.00   1.00    1.00    --   89.35-125.00-180.00   85
 10  ω     97.00 163.00   1.00    1.00    --   89.35 125.00-150.00   66
 11  ω     13.00 122.00   1.00    1.00    --   89.35 -77.00 150.00  109
 12  ω     27.00 112.00   1.00    1.00    --   89.35-125.00 -30.00   85
 13  ω     27.00 112.00   1.00    1.00    --   89.35-125.00  60.00   85
 14  ω     13.00 118.00   1.00    1.00    --   89.35 -30.00 120.00  105
 15  ω   -115.00 -14.00   1.00    1.00    --  -42.06 -57.00-150.00  101
 16  ω   -115.00 -74.00   1.00    1.00    --  -42.06 -57.00 -90.00   41
 17  ω   -115.00 -14.00   1.00    1.00    --  -42.06 -57.00  90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0011007000
_diffrn_orient_matrix_UB_12      0.0918926000
_diffrn_orient_matrix_UB_13      -0.0695915000
_diffrn_orient_matrix_UB_21      -0.1415712000
_diffrn_orient_matrix_UB_22      -0.0392898000
_diffrn_orient_matrix_UB_23      -0.0359857000
_diffrn_orient_matrix_UB_31      -0.0956890000
_diffrn_orient_matrix_UB_32      0.0657090000
_diffrn_orient_matrix_UB_33      0.0625439000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4852
_reflns_number_total             6033
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.9051
_refine_diff_density_min         -0.5638
_refine_diff_density_rms         0.0733
_refine_ls_d_res_high            0.8490
_refine_ls_d_res_low             12.8803
_refine_ls_goodness_of_fit_ref   1.0569
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.0569
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+2.0130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1791
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00V(H00b,H00c), C00X(H00d,H00e), C011(H01a,H01b), C015(H01m,H01n), C016(H01c,
 H01d), C018(H01e,H01f)
2.b Aromatic/amide H refined with riding coordinates:
 N007(H007), N009(H009), N00A(H00A), C00I(H00I), C00J(H00J), C00L(H00L),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00Y(H00Y), C00Z(H00Z)
2.c Idealised Me refined as rotating group:
 C01B(H01o,H01p,H01q), C01E(H01g,H01h,H01i), C01F(H01j,H01k,H01l)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
S001 S -0.13322(9) 0.77908(7) 0.03434(6) 0.0509(3) Uani 1.000000 .
S002 S 0.10664(9) 0.62206(7) 0.24451(6) 0.0527(3) Uani 1.000000 .
S003 S 1.08547(10) 0.87789(8) 0.57768(7) 0.0620(3) Uani 1.000000 .
O004 O -0.0298(3) 0.6929(2) 0.03479(19) 0.0713(8) Uani 1.000000 .
O005 O 0.2426(3) 0.6427(3) 0.19780(19) 0.0771(8) Uani 1.000000 .
O006 O -0.2690(3) 0.7622(3) 0.08160(19) 0.0826(9) Uani 1.000000 .
N007 N -0.2100(3) 0.5084(2) 0.13853(19) 0.0540(7) Uani 1.000000 .
H007 H -0.1362(3) 0.5096(2) 0.17350(19) 0.0649(9) Uiso 1.000000 R
O008 O 0.0410(3) 0.5289(2) 0.2238(2) 0.0805(9) Uani 1.000000 .
N009 N 0.1768(3) 0.8996(2) 0.14286(19) 0.0533(7) Uani 1.000000 .
H009 H 0.1029(3) 0.9032(2) 0.10763(19) 0.0640(9) Uiso 1.000000 R
N00A N 0.7524(3) 0.8558(2) 0.4248(2) 0.0569(8) Uani 1.000000 .
H00A H 0.8266(3) 0.8501(2) 0.4599(2) 0.0683(9) Uiso 1.000000 R
O00B O 0.0058(3) 0.7091(3) 0.2502(2) 0.0840(9) Uani 1.000000 .
O00C O -0.0702(3) 0.8760(2) 0.0479(2) 0.0915(11) Uani 1.000000 .
F00D F -0.2867(4) 0.8736(3) -0.0888(2) 0.1179(11) Uani 1.000000 .
C00E C -0.4376(3) 0.5008(2) 0.0297(2) 0.0444(7) Uani 1.000000 .
C00F C 0.4019(4) 0.8875(3) 0.2540(2) 0.0472(8) Uani 1.000000 .
C00G C 0.3073(4) 0.8576(3) 0.1153(2) 0.0497(8) Uani 1.000000 .
C00H C 0.5263(4) 0.8765(3) 0.3149(2) 0.0464(8) Uani 1.000000 .
C00I C 0.4217(4) 0.8531(3) 0.1713(2) 0.0499(8) Uani 1.000000 .
H00I H 0.5164(4) 0.8258(3) 0.1527(2) 0.0599(10) Uiso 1.000000 R
C00J C 0.6728(4) 0.8699(3) 0.2827(2) 0.0552(9) Uani 1.000000 .
H00J H 0.6952(4) 0.8729(3) 0.2218(2) 0.0662(11) Uiso 1.000000 R
C00K C -0.3432(4) 0.5481(3) 0.1646(2) 0.0515(8) Uani 1.000000 .
C00L C 0.2634(4) 0.9310(3) 0.2785(2) 0.0535(9) Uani 1.000000 .
H00L H 0.2463(4) 0.9564(3) 0.3345(2) 0.0642(10) Uiso 1.000000 R
C00M C 0.6135(4) 0.8609(3) 0.4606(2) 0.0530(9) Uani 1.000000 .
F00N F 0.2325(5) 0.6705(3) 0.3821(2) 0.1419(15) Uani 1.000000 .
C00O C -0.2952(4) 0.4629(3) 0.0063(2) 0.0559(9) Uani 1.000000 .
H00O H -0.2762(4) 0.4343(3) -0.0483(2) 0.0671(11) Uiso 1.000000 R
F00P F -0.2508(6) 0.7115(3) -0.0982(2) 0.1606(18) Uani 1.000000 .
C00Q C -0.4591(4) 0.5421(3) 0.1100(2) 0.0517(8) Uani 1.000000 .
H00Q H -0.5555(4) 0.5667(3) 0.1280(2) 0.0621(10) Uiso 1.000000 R
C00R C 0.4983(4) 0.8703(3) 0.4046(2) 0.0521(9) Uani 1.000000 .
H00R H 0.3988(4) 0.8726(3) 0.4276(2) 0.0626(10) Uiso 1.000000 R
C00S C 0.1535(4) 0.9366(3) 0.2216(2) 0.0557(9) Uani 1.000000 .
H00S H 0.0592(4) 0.9669(3) 0.2375(2) 0.0669(11) Uiso 1.000000 R
F00T F 1.2203(6) 0.6981(3) 0.5781(3) 0.1614(19) Uani 1.000000 .
F00U F 0.2535(5) 0.5112(3) 0.3606(3) 0.1445(15) Uani 1.000000 .
C00V C 0.3192(4) 0.8184(3) 0.0269(2) 0.0603(10) Uani 1.000000 .
H00b H 0.4117(4) 0.7749(3) 0.0213(2) 0.0724(12) Uiso 1.000000 R
H00c H 0.2350(4) 0.7735(3) 0.0206(2) 0.0724(12) Uiso 1.000000 R
O00W O 1.2185(4) 0.9179(3) 0.5422(3) 0.1180(14) Uani 1.000000 .
C00X C -0.3570(4) 0.5959(3) 0.2500(2) 0.0582(9) Uani 1.000000 .
H00d H -0.2800(4) 0.6478(3) 0.2511(2) 0.0698(11) Uiso 1.000000 R
H00e H -0.4550(4) 0.6328(3) 0.2554(2) 0.0698(11) Uiso 1.000000 R
C00Y C 0.7841(4) 0.8588(3) 0.3399(3) 0.0594(10) Uani 1.000000 .
H00Y H 0.8845(4) 0.8533(3) 0.3186(3) 0.0713(11) Uiso 1.000000 R
C00Z C -0.1838(4) 0.4670(3) 0.0620(3) 0.0592(10) Uani 1.000000 .
H00Z H -0.0872(4) 0.4404(3) 0.0465(3) 0.0710(12) Uiso 1.000000 R
F010 F 0.0483(5) 0.5757(5) 0.4080(2) 0.175(2) Uani 1.000000 .
C011 C 0.5972(5) 0.8540(4) 0.5574(3) 0.0693(11) Uani 1.000000 .
H01a H 0.6656(5) 0.9022(4) 0.5800(3) 0.0831(14) Uiso 1.000000 R
H01b H 0.4948(5) 0.8767(4) 0.5751(3) 0.0831(14) Uiso 1.000000 R
O012 O 1.0012(5) 0.8480(4) 0.5090(4) 0.155(2) Uani 1.000000 .
F013 F -0.0780(5) 0.8145(5) -0.1308(2) 0.182(2) Uani 1.000000 .
C014 C -0.1877(6) 0.7957(4) -0.0771(3) 0.0857(14) Uani 1.000000 .
C015 C -0.3414(6) 0.5187(4) 0.3261(3) 0.0783(13) Uani 1.000000 .
H01m H -0.4193(6) 0.4673(4) 0.3258(3) 0.0940(15) Uiso 1.000000 R
H01n H -0.2438(6) 0.4812(4) 0.3208(3) 0.0940(15) Uiso 1.000000 R
C016 C 0.6295(6) 0.7453(4) 0.5982(3) 0.0806(13) Uani 1.000000 .
H01c H 0.5549(6) 0.6982(4) 0.5805(3) 0.0967(16) Uiso 1.000000 R
H01d H 0.7283(6) 0.7198(4) 0.5763(3) 0.0967(16) Uiso 1.000000 R
C017 C 1.1366(7) 0.7532(4) 0.6296(4) 0.0924(15) Uani 1.000000 .
C018 C 0.3197(6) 0.9021(4) -0.0458(3) 0.0860(14) Uani 1.000000 .
H01e H 0.2280(6) 0.9464(4) -0.0405(3) 0.1032(17) Uiso 1.000000 R
H01f H 0.4053(6) 0.9463(4) -0.0410(3) 0.1032(17) Uiso 1.000000 R
O019 O 1.0104(7) 0.9311(4) 0.6387(3) 0.172(3) Uani 1.000000 .
C01A C 0.1615(6) 0.5928(5) 0.3554(3) 0.0899(15) Uani 1.000000 .
C01B C -0.3540(7) 0.5699(4) 0.4116(3) 0.0943(16) Uani 1.000000 .
H01o H -0.276(3) 0.620(2) 0.4126(11) 0.141(2) Uiso 1.000000 GR
H01p H -0.4512(18) 0.606(3) 0.4176(12) 0.141(2) Uiso 1.000000 GR
H01q H -0.343(4) 0.5168(6) 0.4599(3) 0.141(2) Uiso 1.000000 GR
F01C F 1.2190(7) 0.7584(4) 0.6925(3) 0.209(3) Uani 1.000000 .
F01D F 1.0316(7) 0.7022(4) 0.6575(6) 0.252(4) Uani 1.000000 .
C01E C 0.3293(8) 0.8574(6) -0.1338(3) 0.119(2) Uani 1.000000 .
H01g H 0.333(6) 0.9140(6) -0.1797(3) 0.179(3) Uiso 1.000000 GR
H01h H 0.419(3) 0.813(3) -0.1388(13) 0.179(3) Uiso 1.000000 GR
H01i H 0.242(3) 0.817(3) -0.1399(13) 0.179(3) Uiso 1.000000 GR
C01F C 0.6267(8) 0.7423(6) 0.6962(3) 0.118(2) Uani 1.000000 .
H01j H 0.702(4) 0.787(3) 0.7142(3) 0.177(3) Uiso 1.000000 GR
H01k H 0.5287(19) 0.767(4) 0.7183(4) 0.177(3) Uiso 1.000000 GR
H01l H 0.647(5) 0.6709(8) 0.7199(3) 0.177(3) Uiso 1.000000 GR


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
S001 O004 1.422(3) . ?
S001 O006 1.412(3) . ?
S001 O00C 1.433(3) . ?
S001 C014 1.808(5) . ?
S002 O005 1.418(3) . ?
S002 O008 1.429(3) . ?
S002 O00B 1.421(3) . ?
S002 C01A 1.813(5) . ?
S003 O00W 1.399(4) . ?
S003 O012 1.421(4) . ?
S003 C017 1.798(6) . ?
S003 O019 1.345(4) . ?
N007 H007 0.8800 . ?
N007 C00K 1.342(4) . ?
N007 C00Z 1.338(4) . ?
N009 H009 0.8800 . ?
N009 C00G 1.338(4) . ?
N009 C00S 1.341(4) . ?
N00A H00A 0.8800 . ?
N00A C00M 1.346(4) . ?
N00A C00Y 1.326(5) . ?
F00D C014 1.326(6) . ?
C00E C00E 1.491(6) 2_465 ?
C00E C00O 1.396(5) . ?
C00E C00Q 1.386(5) . ?
C00F C00H 1.496(5) . ?
C00F C00I 1.383(5) . ?
C00F C00L 1.395(5) . ?
C00G C00I 1.377(5) . ?
C00G C00V 1.488(5) . ?
C00H C00J 1.391(5) . ?
C00H C00R 1.390(5) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00Y 1.366(5) . ?
C00K C00Q 1.384(5) . ?
C00K C00X 1.494(5) . ?
C00L H00L 0.9500 . ?
C00L C00S 1.355(5) . ?
C00M C00R 1.382(5) . ?
C00M C011 1.489(5) . ?
F00N C01A 1.318(6) . ?
C00O H00O 0.9500 . ?
C00O C00Z 1.361(5) . ?
F00P C014 1.320(6) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
F00T C017 1.299(6) . ?
F00U C01A 1.313(6) . ?
C00V H00b 0.9900 . ?
C00V H00c 0.9900 . ?
C00V C018 1.499(6) . ?
C00X H00d 0.9900 . ?
C00X H00e 0.9900 . ?
C00X C015 1.491(6) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
F010 C01A 1.290(6) . ?
C011 H01a 0.9900 . ?
C011 H01b 0.9900 . ?
C011 C016 1.519(7) . ?
F013 C014 1.279(6) . ?
C015 H01m 0.9900 . ?
C015 H01n 0.9900 . ?
C015 C01B 1.517(6) . ?
C016 H01c 0.9900 . ?
C016 H01d 0.9900 . ?
C016 C01F 1.508(6) . ?
C017 F01C 1.261(6) . ?
C017 F01D 1.220(7) . ?
C018 H01e 0.9900 . ?
C018 H01f 0.9900 . ?
C018 C01E 1.512(7) . ?
C01B H01o 0.9800 . ?
C01B H01p 0.9800 . ?
C01B H01q 0.9800 . ?
C01E H01g 0.9800 . ?
C01E H01h 0.9800 . ?
C01E H01i 0.9800 . ?
C01F H01j 0.9800 . ?
C01F H01k 0.9800 . ?
C01F H01l 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O006 S001 O004 115.8(2) . . ?
O00C S001 O004 114.56(18) . . ?
O00C S001 O006 113.9(2) . . ?
C014 S001 O004 103.9(2) . . ?
C014 S001 O006 103.0(2) . . ?
C014 S001 O00C 103.5(2) . . ?
O008 S002 O005 114.24(19) . . ?
O00B S002 O005 115.0(2) . . ?
O00B S002 O008 114.63(19) . . ?
C01A S002 O005 103.4(2) . . ?
C01A S002 O008 103.5(2) . . ?
C01A S002 O00B 104.0(2) . . ?
O012 S003 O00W 108.8(3) . . ?
C017 S003 O00W 105.2(3) . . ?
C017 S003 O012 100.9(3) . . ?
O019 S003 O00W 117.5(3) . . ?
O019 S003 O012 116.1(4) . . ?
O019 S003 C017 106.4(3) . . ?
C00K N007 H007 118.39(19) . . ?
C00Z N007 H007 118.4(2) . . ?
C00Z N007 C00K 123.2(3) . . ?
C00G N009 H009 118.42(19) . . ?
C00S N009 H009 118.4(2) . . ?
C00S N009 C00G 123.2(3) . . ?
C00M N00A H00A 118.0(2) . . ?
C00Y N00A H00A 118.0(2) . . ?
C00Y N00A C00M 123.9(3) . . ?
C00Q C00E C00O 117.7(3) . . ?
C00I C00F C00H 120.1(3) . . ?
C00L C00F C00H 121.8(3) . . ?
C00L C00F C00I 118.1(3) . . ?
C00I C00G N009 117.5(3) . . ?
C00V C00G N009 118.2(3) . . ?
C00V C00G C00I 124.3(3) . . ?
C00J C00H C00F 120.4(3) . . ?
C00R C00H C00F 120.9(3) . . ?
C00R C00H C00J 118.6(3) . . ?
C00G C00I C00F 121.5(3) . . ?
H00I C00I C00F 119.3(2) . . ?
H00I C00I C00G 119.3(2) . . ?
H00J C00J C00H 120.4(2) . . ?
C00Y C00J C00H 119.1(3) . . ?
C00Y C00J H00J 120.4(2) . . ?
C00Q C00K N007 117.5(3) . . ?
C00X C00K N007 118.2(3) . . ?
C00X C00K C00Q 124.3(3) . . ?
H00L C00L C00F 120.4(2) . . ?
C00S C00L C00F 119.3(3) . . ?
C00S C00L H00L 120.4(2) . . ?
C00R C00M N00A 117.3(3) . . ?
C011 C00M N00A 117.1(3) . . ?
C011 C00M C00R 125.6(3) . . ?
H00O C00O C00E 120.10(19) . . ?
C00Z C00O C00E 119.8(3) . . ?
C00Z C00O H00O 120.1(2) . . ?
C00K C00Q C00E 121.5(3) . . ?
H00Q C00Q C00E 119.2(2) . . ?
H00Q C00Q C00K 119.2(2) . . ?
C00M C00R C00H 120.8(3) . . ?
H00R C00R C00H 119.6(2) . . ?
H00R C00R C00M 119.6(2) . . ?
C00L C00S N009 120.4(3) . . ?
H00S C00S N009 119.8(2) . . ?
H00S C00S C00L 119.8(2) . . ?
H00b C00V C00G 108.7(2) . . ?
H00c C00V C00G 108.7(2) . . ?
H00c C00V H00b 107.6 . . ?
C018 C00V C00G 114.2(3) . . ?
C018 C00V H00b 108.7(3) . . ?
C018 C00V H00c 108.7(3) . . ?
H00d C00X C00K 108.9(2) . . ?
H00e C00X C00K 108.9(2) . . ?
H00e C00X H00d 107.7 . . ?
C015 C00X C00K 113.3(3) . . ?
C015 C00X H00d 108.9(2) . . ?
C015 C00X H00e 108.9(2) . . ?
C00J C00Y N00A 120.2(3) . . ?
H00Y C00Y N00A 119.9(2) . . ?
H00Y C00Y C00J 119.9(2) . . ?
C00O C00Z N007 120.2(3) . . ?
H00Z C00Z N007 119.9(2) . . ?
H00Z C00Z C00O 119.9(2) . . ?
H01a C011 C00M 109.0(2) . . ?
H01b C011 C00M 109.0(2) . . ?
H01b C011 H01a 107.8 . . ?
C016 C011 C00M 113.1(3) . . ?
C016 C011 H01a 109.0(2) . . ?
C016 C011 H01b 109.0(3) . . ?
F00D C014 S001 111.7(4) . . ?
F00P C014 S001 110.1(4) . . ?
F00P C014 F00D 106.6(5) . . ?
F013 C014 S001 112.4(4) . . ?
F013 C014 F00D 107.0(5) . . ?
F013 C014 F00P 108.8(5) . . ?
H01m C015 C00X 109.2(2) . . ?
H01n C015 C00X 109.2(2) . . ?
H01n C015 H01m 107.9 . . ?
C01B C015 C00X 111.9(4) . . ?
C01B C015 H01m 109.2(3) . . ?
C01B C015 H01n 109.2(3) . . ?
H01c C016 C011 109.2(2) . . ?
H01d C016 C011 109.2(3) . . ?
H01d C016 H01c 107.9 . . ?
C01F C016 C011 112.1(4) . . ?
C01F C016 H01c 109.2(3) . . ?
C01F C016 H01d 109.2(3) . . ?
F00T C017 S003 111.5(4) . . ?
F01C C017 S003 113.5(5) . . ?
F01C C017 F00T 101.5(5) . . ?
F01D C017 S003 114.3(5) . . ?
F01D C017 F00T 108.8(6) . . ?
F01D C017 F01C 106.3(7) . . ?
H01e C018 C00V 109.3(3) . . ?
H01f C018 C00V 109.3(3) . . ?
H01f C018 H01e 108.0 . . ?
C01E C018 C00V 111.6(4) . . ?
C01E C018 H01e 109.3(3) . . ?
C01E C018 H01f 109.3(3) . . ?
F00N C01A S002 110.5(4) . . ?
F00U C01A S002 110.9(4) . . ?
F00U C01A F00N 106.5(5) . . ?
F010 C01A S002 111.5(4) . . ?
F010 C01A F00N 108.3(5) . . ?
F010 C01A F00U 108.9(5) . . ?
H01o C01B C015 109.5 . . ?
H01p C01B C015 109.5 . . ?
H01p C01B H01o 109.5 . . ?
H01q C01B C015 109.5 . . ?
H01q C01B H01o 109.5 . . ?
H01q C01B H01p 109.5 . . ?
H01g C01E C018 109.5 . . ?
H01h C01E C018 109.5 . . ?
H01h C01E H01g 109.5 . . ?
H01i C01E C018 109.5 . . ?
H01i C01E H01g 109.5 . . ?
H01i C01E H01h 109.5 . . ?
H01j C01F C016 109.5 . . ?
H01k C01F C016 109.5 . . ?
H01k C01F H01j 109.5 . . ?
H01l C01F C016 109.5 . . ?
H01l C01F H01j 109.5 . . ?
H01l C01F H01k 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.639
####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2062349'
loop_
_audit_author_name
_audit_author_address
'Li cuicui'
;Tsinghua University
China
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2019-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H48 Ag13 F18 N6 O18 S6'
_chemical_formula_sum            'C72 H48 Ag13 F18 N6 O18 S6'
_chemical_formula_weight         3221.83
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   16.1557(9)
_cell_length_b                   30.2077(17)
_cell_length_c                   58.888(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28739(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9521
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             12280
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            70758
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.181
_diffrn_reflns_theta_min         1.383
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5651
_reflns_number_total             8802
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.883
_refine_diff_density_min         -2.824
_refine_diff_density_rms         0.485
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         8802
_refine_ls_number_restraints     501
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.1340
_refine_ls_restrained_S_all      1.051
_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)+(0.1489P)²+7230.0088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3601
_refine_ls_wR_factor_ref         0.4086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Shared sites
{C00R, N00R}
3. Restrained distances
 H00R-N00R
 0.9 with sigma of 0.02
 C00F-H00R_$1
 3.7 with sigma of 0.02
 O1-S1 = O1-S2
 1.44 with sigma of 0.02
 S1-O2 = S1-O3 = S2-O4 = S2-O5
 1.4 with sigma of 0.02
 C1-F1 = C1-F2 = C1-F3 = C2-F4 = C2-F5 = C2-F6
 1.2 with sigma of 0.02
 C1-S1 = C2-S2
 1.8 with sigma of 0.02
 S2-F4 = S2-F5 = S2-F6 = S1-F3 = S1-F2 = S1-F1
 2.4 with sigma of 0.02
 O1-O2 \\sim O1-O3 \\sim O1-O4 \\sim O1-O5 \\sim O2-O3 \\sim O4-O5
 with sigma of 0.02
 C2-O4 \\sim C2-O5 \\sim C1-O2 \\sim C1-O3 \\sim C1-O1 \\sim C2-O1
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F4-F5 \\sim F5-F6 \\sim F6-F4
 with sigma of 0.02
4. Rigid bond restraints
 C4, C3, C7, C15, C5, C0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00H, C00X, C00Q, C00G, C00Y, C00T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, F5, F4, F6, C2, S2, O1, C1, F3, F2, F1, O5, S1, O3, O2
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
5. Uiso/Uaniso restraints and constraints
O4 \\sim F5 \\sim F4 \\sim F6 \\sim C2 \\sim S2 \\sim O1 \\sim C1 \\sim F3
\\sim F2 \\sim F1 \\sim O5 \\sim S1 \\sim O3 \\sim O2: within 2A with sigma of
0.4 and sigma for terminal atoms of 0.8
C4 \\sim C3 \\sim C7 \\sim C15 \\sim C5 \\sim C0AA: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C00H \\sim C00X \\sim C00Q \\sim C00G \\sim C00Y \\sim C00T: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C00G) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F4)
\\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(S2) \\sim Ueq,
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F1) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(O3)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.08 and sigma for terminal atoms
of 0.16
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00R) = Uanis(N00R)
6. Others
 Fixed Sof: H00E(0.5) H00A(0.5) O1(0.5) C00R(0.5) C4(0.5) C0AA(0.5) H0AA(0.5)
 C5(0.5) H5(0.5) C15(0.5) H15(0.5) C7(0.5) H7(0.5) C3(0.5) H3(0.5) N00R(0.5)
 H00R(0.5) S1(0.33333) S2(0.16667) O3(0.33333) F4(0.16667) O2(0.33333)
 F3(0.33333) F2(0.33333) O5(0.16667) O4(0.16667) F5(0.16667) F6(0.16667)
 F1(0.33333) C2(0.16667) C1(0.33333)
 Fixed Uiso: H00R(0.05)
 Fixed X: H00R(0.83492)
 Fixed Y: H00R(0.41299)
 Fixed Z: H00R(0.489659)
7.a Aromatic/amide H refined with riding coordinates:
 N009(H009), C00E(H00E), C00E(H00A), C00T(H00T), C00Y(H00Y), C00G(H00G),
 C00Q(H00Q), C00X(H00X), C00L(H00L), C00M(H00M), C0AA(H0AA), C5(H5), C15(H15),
 C7(H7), C3(H3)
7.b Fitted hexagon refined as free rotating group:
 C00H(C00T,C00Y,C00G,C00Q,C00X), C4(C0AA,C5,C15,C7,C3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag00 Ag 0.875000 0.375000 0.375000 0.0366(6) Uani 1 4 d S T P . .
Ag1 Ag 0.80432(9) 0.43392(4) 0.33964(3) 0.0423(4) Uani 1 1 d . . . . .
Ag2 Ag 0.875000 0.47928(6) 0.375000 0.0417(5) Uani 1 2 d S T P . .
Ag3 Ag 0.77851(9) 0.42178(4) 0.40990(3) 0.0407(4) Uani 1 1 d . . . . .
Ag4 Ag 0.69993(12) 0.375000 0.375000 0.0415(5) Uani 1 2 d S T P . .
S006 S 0.7998(5) 0.5327(2) 0.42589(15) 0.079(2) Uani 1 1 d . . . . .
O008 O 0.7438(13) 0.4962(5) 0.4297(4) 0.080(5) Uani 1 1 d . . . . .
N009 N 0.5852(9) 0.4967(6) 0.3819(4) 0.059(5) Uani 1 1 d . . . . .
H009 H 0.537270 0.503955 0.387006 0.070 Uiso 1 1 calc R . . . .
O00A O 0.8267(14) 0.5396(6) 0.4025(4) 0.092(6) Uani 1 1 d . . . . .
F00B F 0.7735(18) 0.6176(5) 0.4279(4) 0.147(10) Uani 1 1 d . . . . .
F00C F 0.6760(18) 0.5801(8) 0.4175(9) 0.21(2) Uani 1 1 d . . . . .
C00D C 0.6172(14) 0.5213(6) 0.3656(4) 0.051(5) Uani 1 1 d . . . . .
C00E C 0.8650(17) 0.4194(7) 0.4562(4) 0.063(6) Uani 1 1 d . . . . .
H00E H 0.865364 0.450200 0.456119 0.076 Uiso 0.5 1 calc R . . A 1
H00A H 0.865364 0.450200 0.456119 0.076 Uiso 0.5 1 calc R . . B 2
C00F C 0.8692(13) 0.3978(5) 0.4366(3) 0.057(6) Uani 1 1 d D . . . .
C00H C 0.5715(11) 0.5602(5) 0.3562(3) 0.080(6) Uani 1 1 d . U . . .
C00T C 0.5666(12) 0.5666(6) 0.3329(3) 0.097(8) Uani 1 1 d G U . . .
H00T H 0.594606 0.547705 0.323079 0.116 Uiso 1 1 calc R . . . .
C00Y C 0.5197(12) 0.6013(7) 0.3242(3) 0.108(8) Uani 1 1 d G U . . .
H00Y H 0.516360 0.605574 0.308585 0.130 Uiso 1 1 calc R . . . .
C00G C 0.4778(10) 0.6296(5) 0.3388(4) 0.092(7) Uani 1 1 d G U . . .
H00G H 0.446402 0.652756 0.333038 0.110 Uiso 1 1 calc R . . . .
C00Q C 0.4827(12) 0.6232(5) 0.3622(4) 0.103(8) Uani 1 1 d G U . . .
H00Q H 0.454690 0.642069 0.371985 0.124 Uiso 1 1 calc R . . . .
C00X C 0.5296(13) 0.5885(6) 0.3709(3) 0.099(8) Uani 1 1 d G U . . .
H00X H 0.532936 0.584200 0.386480 0.119 Uiso 1 1 calc R . . . .
F00I F 0.701(3) 0.5803(8) 0.4502(7) 0.27(3) Uani 1 1 d . . . . .
C00J C 0.6953(13) 0.4451(6) 0.3824(4) 0.047(5) Uani 1 1 d . . . . .
O1 O 0.6839(13) 0.4286(7) 0.3151(4) 0.051(6) Uani 0.5 1 d D U . . .
C00L C 0.6938(15) 0.5087(7) 0.3572(4) 0.059(6) Uani 1 1 d . . . . .
H00L H 0.717506 0.526201 0.345938 0.071 Uiso 1 1 calc R . . . .
C00M C 0.6222(16) 0.4613(7) 0.3909(4) 0.064(6) Uani 1 1 d . . . . .
H00M H 0.597916 0.447346 0.403343 0.077 Uiso 1 1 calc R . . . .
C00N C 0.740(3) 0.5811(11) 0.4308(9) 0.126(18) Uani 1 1 d . . . . .
C00P C 0.7388(11) 0.4707(6) 0.3647(4) 0.051(5) Uani 1 1 d . . . . .
C00R C 0.860(2) 0.3971(8) 0.4771(3) 0.105(11) Uani 0.5 1 d . . . C 1
O0AA O 0.863(2) 0.5356(11) 0.4419(6) 0.169(15) Uani 1 1 d . . . . .
C4 C 0.905(3) 0.4220(11) 0.4991(6) 0.119(16) Uani 0.5 1 d . U . C 1
C0AA C 0.975(3) 0.4100(10) 0.5116(6) 0.117(15) Uani 0.5 1 d G U . C 1
H0AA H 1.003220 0.384243 0.508002 0.141 Uiso 0.5 1 calc R . . C 1
C5 C 1.001(3) 0.4367(13) 0.5294(6) 0.117(16) Uani 0.5 1 d G U . C 1
H5 H 1.048098 0.428675 0.537685 0.140 Uiso 0.5 1 calc R . . C 1
C15 C 0.959(3) 0.4752(12) 0.5347(5) 0.124(16) Uani 0.5 1 d G U . C 1
H15 H 0.976723 0.493005 0.546613 0.149 Uiso 0.5 1 calc R . . C 1
C7 C 0.889(3) 0.4871(10) 0.5223(6) 0.116(16) Uani 0.5 1 d G U . C 1
H7 H 0.860470 0.512904 0.525860 0.139 Uiso 0.5 1 calc R . . C 1
C3 C 0.862(3) 0.4605(12) 0.5045(6) 0.118(16) Uani 0.5 1 d G U . C 1
H3 H 0.815591 0.468472 0.496178 0.142 Uiso 0.5 1 calc R . . C 1
N00R N 0.860(2) 0.3971(8) 0.4771(3) 0.105(11) Uani 0.5 1 d D . . C 2
H00R H 0.834920 0.412990 0.489659 0.050 Uiso 0.5 1 d D . . D 2
S1 S 0.6317(9) 0.3949(4) 0.3071(3) 0.058(4) Uani 0.3333 1 d D U . E 2
S2 S 0.6037(14) 0.4137(10) 0.3218(4) 0.064(8) Uani 0.1667 1 d D U . E 1
O3 O 0.653(2) 0.3523(6) 0.3141(5) 0.046(10) Uani 0.3333 1 d D U . E 2
F4 F 0.591(5) 0.391(2) 0.2828(5) 0.09(3) Uani 0.1667 1 d D U . E 1
O2 O 0.613(3) 0.3986(10) 0.2836(3) 0.082(18) Uani 0.3333 1 d D U . E 2
F3 F 0.549(2) 0.4010(14) 0.3405(5) 0.094(14) Uani 0.3333 1 d D U . E 2
F2 F 0.4867(17) 0.3790(17) 0.3129(8) 0.115(19) Uani 0.3333 1 d D U . E 2
O5 O 0.543(2) 0.4477(15) 0.3186(11) 0.10(3) Uani 0.1667 1 d D U . E 1
O4 O 0.599(3) 0.393(2) 0.3425(5) 0.063(16) Uani 0.1667 1 d D U . E 1
F5 F 0.620(4) 0.3420(15) 0.3053(12) 0.11(3) Uani 0.1667 1 d D U . E 1
F6 F 0.503(2) 0.367(2) 0.3039(10) 0.056(16) Uani 0.1667 1 d D U . E 1
F1 F 0.517(3) 0.4436(13) 0.3153(10) 0.16(3) Uani 0.3333 1 d D U . E 2
C2 C 0.577(2) 0.3733(12) 0.3010(6) 0.032(11) Uani 0.1667 1 d D U . E 1
C1 C 0.5342(15) 0.4058(10) 0.3207(6) 0.109(17) Uani 0.3333 1 d D U . E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag00 Ag1 2.9679(14) . ?
Ag00 Ag1 2.9681(14) 2_655 ?
Ag00 Ag1 2.9681(14) 4 ?
Ag00 Ag1 2.9681(14) 3_655 ?
Ag00 Ag2 3.1500(17) . ?
Ag00 Ag2 3.1499(17) 2_655 ?
Ag00 Ag3 2.9412(14) 4 ?
Ag00 Ag3 2.9412(14) 2_655 ?
Ag00 Ag3 2.9413(14) . ?
Ag00 Ag3 2.9412(14) 3_655 ?
Ag00 Ag4 2.8284(19) 2_655 ?
Ag00 Ag4 2.8283(19) . ?
Ag1 Ag2 2.7419(17) . ?
Ag1 Ag3 3.2202(18) 4 ?
Ag1 Ag3 2.726(2) 3_655 ?
Ag1 Ag4 3.2169(18) . ?
Ag1 C00F 2.26(2) 3_655 ?
Ag1 O1 2.429(19) . ?
Ag1 C00P 2.13(2) . ?
Ag2 Ag3 3.1099(17) . ?
Ag2 Ag3 3.1097(17) 3_655 ?
Ag2 O00A 2.561(17) . ?
Ag2 O00A 2.561(17) 3_655 ?
Ag2 C00P 2.30(2) . ?
Ag2 C00P 2.30(2) 3_655 ?
Ag3 Ag4 2.7988(17) . ?
Ag3 O008 2.593(16) . ?
Ag3 C00F 2.267(15) . ?
Ag3 C00J 2.22(2) . ?
Ag4 C00J 2.163(17) 4 ?
Ag4 C00J 2.163(17) . ?
Ag4 O4 2.57(5) 4 ?
Ag4 O4 2.57(5) . ?
S006 O008 1.443(19) . ?
S006 O00A 1.46(2) . ?
S006 C00N 1.78(4) . ?
S006 O0AA 1.39(3) . ?
N009 C00D 1.32(3) . ?
N009 C00M 1.34(3) . ?
F00B C00N 1.24(4) . ?
F00C C00N 1.30(6) . ?
C00D C00H 1.49(2) . ?
C00D C00L 1.38(3) . ?
C00E C00F 1.33(3) . ?
C00E C00R 1.40(3) . ?
C00E N00R 1.40(3) . ?
C00F C00F 1.39(3) 2_655 ?
C00H C00T 1.3900 . ?
C00H C00X 1.3900 . ?
C00T C00Y 1.3900 . ?
C00Y C00G 1.3900 . ?
C00G C00Q 1.3900 . ?
C00Q C00X 1.3900 . ?
F00I C00N 1.31(5) . ?
C00J C00M 1.37(3) . ?
C00J C00P 1.47(3) . ?
O1 S1 1.404(15) . ?
O1 S2 1.427(18) . ?
C00L C00P 1.43(3) . ?
C00R C00R 1.42(5) 2_655 ?
C00R C4 1.67(4) . ?
C4 C0AA 1.3900 . ?
C4 C3 1.3900 . ?
C0AA C5 1.3900 . ?
C5 C15 1.3900 . ?
C15 C7 1.3900 . ?
C7 C3 1.3900 . ?
S1 O3 1.395(16) . ?
S1 O2 1.420(17) . ?
S1 C1 1.797(18) . ?
S2 O5 1.431(19) . ?
S2 O4 1.377(18) . ?
S2 C2 1.783(18) . ?
F4 C2 1.212(19) . ?
F3 C1 1.205(19) . ?
F2 C1 1.205(18) . ?
F5 C2 1.195(19) . ?
F6 C2 1.217(19) . ?
F1 C1 1.213(19) . ?

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
Ag1 Ag00 Ag1 106.30(5) . 3_655 ?
Ag1 Ag00 Ag1 134.74(6) . 4 ?
Ag1 Ag00 Ag1 134.74(6) 3_655 2_655 ?
Ag1 Ag00 Ag1 106.30(5) 2_655 4 ?
Ag1 Ag00 Ag1 90.88(5) 3_655 4 ?
Ag1 Ag00 Ag1 90.88(5) . 2_655 ?
Ag1 Ag00 Ag2 126.85(3) . 2_655 ?
Ag1 Ag00 Ag2 126.85(3) 4 . ?
Ag1 Ag00 Ag2 53.15(3) . . ?
Ag1 Ag00 Ag2 53.15(3) 3_655 . ?
Ag1 Ag00 Ag2 126.85(3) 3_655 2_655 ?
Ag1 Ag00 Ag2 126.85(3) 2_655 . ?
Ag1 Ag00 Ag2 53.15(3) 4 2_655 ?
Ag1 Ag00 Ag2 53.15(3) 2_655 2_655 ?
Ag2 Ag00 Ag2 180.0 2_655 . ?
Ag3 Ag00 Ag1 169.22(4) 2_655 . ?
Ag3 Ag00 Ag1 169.22(4) 3_655 4 ?
Ag3 Ag00 Ag1 169.22(4) 4 3_655 ?
Ag3 Ag00 Ag1 66.04(4) 2_655 3_655 ?
Ag3 Ag00 Ag1 66.04(4) . 4 ?
Ag3 Ag00 Ag1 54.93(4) 3_655 . ?
Ag3 Ag00 Ag1 54.93(4) 2_655 4 ?
Ag3 Ag00 Ag1 169.21(4) . 2_655 ?
Ag3 Ag00 Ag1 89.90(4) 3_655 3_655 ?
Ag3 Ag00 Ag1 66.04(4) 4 . ?
Ag3 Ag00 Ag1 89.90(4) 2_655 2_655 ?
Ag3 Ag00 Ag1 89.90(4) . . ?
Ag3 Ag00 Ag1 89.90(4) 4 4 ?
Ag3 Ag00 Ag1 54.93(4) 4 2_655 ?
Ag3 Ag00 Ag1 66.04(4) 3_655 2_655 ?
Ag3 Ag00 Ag1 54.93(4) . 3_655 ?
Ag3 Ag00 Ag2 61.28(3) 4 2_655 ?
Ag3 Ag00 Ag2 118.72(3) 2_655 . ?
Ag3 Ag00 Ag2 61.28(3) 2_655 2_655 ?
Ag3 Ag00 Ag2 61.29(3) . . ?
Ag3 Ag00 Ag2 61.28(3) 3_655 . ?
Ag3 Ag00 Ag2 118.71(3) . 2_655 ?
Ag3 Ag00 Ag2 118.72(3) 3_655 2_655 ?
Ag3 Ag00 Ag2 118.72(3) 4 . ?
Ag3 Ag00 Ag3 122.57(5) 4 2_655 ?
Ag3 Ag00 Ag3 115.99(6) 2_655 3_655 ?
Ag3 Ag00 Ag3 91.34(6) 4 3_655 ?
Ag3 Ag00 Ag3 91.34(6) 2_655 . ?
Ag3 Ag00 Ag3 122.57(5) 3_655 . ?
Ag3 Ag00 Ag3 115.99(6) 4 . ?
Ag4 Ag00 Ag1 67.37(3) . 4 ?
Ag4 Ag00 Ag1 67.37(3) 2_655 2_655 ?
Ag4 Ag00 Ag1 112.63(3) . 3_655 ?
Ag4 Ag00 Ag1 67.37(3) . . ?
Ag4 Ag00 Ag1 67.37(3) 2_655 3_655 ?
Ag4 Ag00 Ag1 112.63(3) 2_655 4 ?
Ag4 Ag00 Ag1 112.63(3) 2_655 . ?
Ag4 Ag00 Ag1 112.63(3) . 2_655 ?
Ag4 Ag00 Ag2 90.0 2_655 . ?
Ag4 Ag00 Ag2 90.0 2_655 2_655 ?
Ag4 Ag00 Ag2 90.0 . . ?
Ag4 Ag00 Ag2 90.0 . 2_655 ?
Ag4 Ag00 Ag3 58.00(3) . . ?
Ag4 Ag00 Ag3 58.00(3) 2_655 3_655 ?
Ag4 Ag00 Ag3 58.00(3) . 4 ?
Ag4 Ag00 Ag3 122.00(3) . 3_655 ?
Ag4 Ag00 Ag3 58.00(3) 2_655 2_655 ?
Ag4 Ag00 Ag3 122.00(3) 2_655 4 ?
Ag4 Ag00 Ag3 122.00(3) 2_655 . ?
Ag4 Ag00 Ag3 122.00(3) . 2_655 ?
Ag4 Ag00 Ag4 180.0 . 2_655 ?
Ag00 Ag1 Ag3 56.58(3) . 4 ?
Ag00 Ag1 Ag4 54.25(4) . . ?
Ag2 Ag1 Ag00 66.83(5) . . ?
Ag2 Ag1 Ag3 122.89(6) . 4 ?
Ag2 Ag1 Ag4 90.18(5) . . ?
Ag3 Ag1 Ag00 62.03(4) 3_655 . ?
Ag3 Ag1 Ag2 69.33(5) 3_655 . ?
Ag3 Ag1 Ag3 89.70(5) 3_655 4 ?
Ag3 Ag1 Ag4 116.01(6) 3_655 . ?
Ag4 Ag1 Ag3 51.54(4) . 4 ?
C00F Ag1 Ag00 88.8(4) 3_655 . ?
C00F Ag1 Ag2 122.2(4) 3_655 . ?
C00F Ag1 Ag3 53.1(4) 3_655 3_655 ?
C00F Ag1 Ag3 66.3(4) 3_655 4 ?
C00F Ag1 Ag4 117.5(4) 3_655 . ?
C00F Ag1 O1 89.9(7) 3_655 . ?
O1 Ag1 Ag00 133.3(5) . . ?
O1 Ag1 Ag2 145.0(6) . . ?
O1 Ag1 Ag3 142.2(6) . 3_655 ?
O1 Ag1 Ag3 80.6(5) . 4 ?
O1 Ag1 Ag4 85.9(5) . . ?
C00P Ag1 Ag00 91.0(6) . . ?
C00P Ag1 Ag2 54.5(6) . . ?
C00P Ag1 Ag3 123.8(6) . 3_655 ?
C00P Ag1 Ag3 116.5(5) . 4 ?
C00P Ag1 Ag4 65.1(5) . . ?
C00P Ag1 C00F 176.4(7) . 3_655 ?
C00P Ag1 O1 92.8(8) . . ?
Ag1 Ag2 Ag00 60.02(4) 3_655 . ?
Ag1 Ag2 Ag00 60.02(4) . . ?
Ag1 Ag2 Ag1 120.04(8) . 3_655 ?
Ag1 Ag2 Ag3 55.09(4) 3_655 . ?
Ag1 Ag2 Ag3 90.81(5) . . ?
Ag1 Ag2 Ag3 55.09(4) . 3_655 ?
Ag1 Ag2 Ag3 90.81(5) 3_655 3_655 ?
Ag3 Ag2 Ag00 56.05(4) . . ?
Ag3 Ag2 Ag00 56.05(4) 3_655 . ?
Ag3 Ag2 Ag3 112.09(7) 3_655 . ?
O00A Ag2 Ag00 135.4(5) 3_655 . ?
O00A Ag2 Ag00 135.4(5) . . ?
O00A Ag2 Ag1 135.2(6) 3_655 3_655 ?
O00A Ag2 Ag1 90.1(5) 3_655 . ?
O00A Ag2 Ag1 135.2(6) . . ?
O00A Ag2 Ag1 90.1(5) . 3_655 ?
O00A Ag2 Ag3 80.0(5) 3_655 3_655 ?
O00A Ag2 Ag3 165.6(5) . 3_655 ?
O00A Ag2 Ag3 165.6(5) 3_655 . ?
O00A Ag2 Ag3 80.0(5) . . ?
O00A Ag2 O00A 89.2(10) 3_655 . ?
C00P Ag2 Ag00 83.5(5) . . ?
C00P Ag2 Ag00 83.5(5) 3_655 . ?
C00P Ag2 Ag1 122.9(5) 3_655 . ?
C00P Ag2 Ag1 122.9(5) . 3_655 ?
C00P Ag2 Ag1 49.0(6) 3_655 3_655 ?
C00P Ag2 Ag1 49.0(6) . . ?
C00P Ag2 Ag3 68.3(5) . . ?
C00P Ag2 Ag3 68.3(5) 3_655 3_655 ?
C00P Ag2 Ag3 104.1(6) . 3_655 ?
C00P Ag2 Ag3 104.1(6) 3_655 . ?
C00P Ag2 O00A 101.9(7) 3_655 . ?
C00P Ag2 O00A 101.9(7) . 3_655 ?
C00P Ag2 O00A 87.4(8) 3_655 3_655 ?
C00P Ag2 O00A 87.5(8) . . ?
C00P Ag2 C00P 167.0(9) 3_655 . ?
Ag00 Ag3 Ag1 57.38(4) . 4 ?
Ag00 Ag3 Ag2 62.67(4) . . ?
Ag1 Ag3 Ag00 63.03(4) 3_655 . ?
Ag1 Ag3 Ag1 90.29(5) 3_655 4 ?
Ag1 Ag3 Ag2 55.58(4) 3_655 . ?
Ag1 Ag3 Ag4 121.65(7) 3_655 . ?
Ag2 Ag3 Ag1 119.64(6) . 4 ?
Ag4 Ag3 Ag00 58.98(4) . . ?
Ag4 Ag3 Ag1 64.17(4) . 4 ?
Ag4 Ag3 Ag2 91.37(5) . . ?
O008 Ag3 Ag00 147.6(4) . . ?
O008 Ag3 Ag1 95.3(5) . 3_655 ?
O008 Ag3 Ag1 152.1(4) . 4 ?
O008 Ag3 Ag2 85.5(4) . . ?
O008 Ag3 Ag4 132.0(5) . . ?
C00F Ag3 Ag00 89.3(5) . . ?
C00F Ag3 Ag1 66.0(4) . 4 ?
C00F Ag3 Ag1 52.8(6) . 3_655 ?
C00F Ag3 Ag2 108.2(6) . . ?
C00F Ag3 Ag4 129.8(4) . . ?
C00F Ag3 O008 96.1(6) . . ?
C00J Ag3 Ag00 87.9(5) . . ?
C00J Ag3 Ag1 124.4(6) . 3_655 ?
C00J Ag3 Ag1 113.5(5) . 4 ?
C00J Ag3 Ag2 69.2(5) . . ?
C00J Ag3 Ag4 49.4(5) . . ?
C00J Ag3 O008 85.5(7) . . ?
C00J Ag3 C00F 176.9(8) . . ?
Ag00 Ag4 Ag1 58.38(4) . 4 ?
Ag00 Ag4 Ag1 58.38(4) . . ?
Ag1 Ag4 Ag1 116.77(8) . 4 ?
Ag3 Ag4 Ag00 63.03(4) . . ?
Ag3 Ag4 Ag00 63.02(4) 4 . ?
Ag3 Ag4 Ag1 64.29(4) 4 . ?
Ag3 Ag4 Ag1 87.61(5) 4 4 ?
Ag3 Ag4 Ag1 87.61(5) . . ?
Ag3 Ag4 Ag1 64.29(4) . 4 ?
Ag3 Ag4 Ag3 126.05(9) 4 . ?
C00J Ag4 Ag00 92.0(6) . . ?
C00J Ag4 Ag00 92.0(6) 4 . ?
C00J Ag4 Ag1 115.4(5) 4 . ?
C00J Ag4 Ag1 66.9(6) 4 4 ?
C00J Ag4 Ag1 115.4(5) . 4 ?
C00J Ag4 Ag1 66.9(6) . . ?
C00J Ag4 Ag3 131.1(6) . 4 ?
C00J Ag4 Ag3 51.2(5) . . ?
C00J Ag4 Ag3 131.1(6) 4 . ?
C00J Ag4 Ag3 51.2(5) 4 4 ?
C00J Ag4 C00J 176.0(11) 4 . ?
C00J Ag4 O4 91.9(15) 4 . ?
C00J Ag4 O4 91.9(15) . 4 ?
C00J Ag4 O4 85.5(15) . . ?
C00J Ag4 O4 85.5(15) 4 4 ?
O4 Ag4 Ag00 129.3(9) . . ?
O4 Ag4 Ag00 129.3(9) 4 . ?
O4 Ag4 Ag1 158.5(13) 4 . ?
O4 Ag4 Ag1 74.5(8) 4 4 ?
O4 Ag4 Ag1 158.5(13) . 4 ?
O4 Ag4 Ag1 74.5(8) . . ?
O4 Ag4 Ag3 136.7(14) 4 4 ?
O4 Ag4 Ag3 136.7(14) . . ?
O4 Ag4 Ag3 81.2(13) 4 . ?
O4 Ag4 Ag3 81.2(13) . 4 ?
O4 Ag4 O4 101.4(17) . 4 ?
O008 S006 O00A 116.2(13) . . ?
O008 S006 C00N 105.3(14) . . ?
O00A S006 C00N 101.3(19) . . ?
O0AA S006 O008 113.8(16) . . ?
O0AA S006 O00A 114(2) . . ?
O0AA S006 C00N 104(3) . . ?
S006 O008 Ag3 117.2(10) . . ?
C00D N009 C00M 124.5(18) . . ?
S006 O00A Ag2 125.8(10) . . ?
N009 C00D C00H 121.2(19) . . ?
N009 C00D C00L 117.1(18) . . ?
C00L C00D C00H 121.7(19) . . ?
C00F C00E C00R 122(2) . . ?
C00F C00E N00R 122(2) . . ?
Ag1 C00F Ag3 74.1(5) 3_655 . ?
C00E C00F Ag1 112.6(16) . 3_655 ?
C00E C00F Ag3 114.4(14) . . ?
C00E C00F C00F 119.6(12) . 2_655 ?
C00F C00F Ag1 113.9(13) 2_655 3_655 ?
C00F C00F Ag3 113.8(14) 2_655 . ?
C00T C00H C00D 120.2(15) . . ?
C00T C00H C00X 120.0 . . ?
C00X C00H C00D 119.7(15) . . ?
C00Y C00T C00H 120.0 . . ?
C00T C00Y C00G 120.0 . . ?
C00Q C00G C00Y 120.0 . . ?
C00G C00Q C00X 120.0 . . ?
C00Q C00X C00H 120.0 . . ?
Ag4 C00J Ag3 79.3(6) . . ?
C00M C00J Ag3 111.5(16) . . ?
C00M C00J Ag4 116.9(15) . . ?
C00M C00J C00P 118.8(17) . . ?
C00P C00J Ag3 113.1(14) . . ?
C00P C00J Ag4 110.7(14) . . ?
S1 O1 Ag1 136.8(14) . . ?
S2 O1 Ag1 125.6(15) . . ?
C00D C00L C00P 124(2) . . ?
N009 C00M C00J 122(2) . . ?
F00B C00N S006 118(3) . . ?
F00B C00N F00C 107(5) . . ?
F00B C00N F00I 110(3) . . ?
F00C C00N S006 108(3) . . ?
F00C C00N F00I 98(4) . . ?
F00I C00N S006 113(4) . . ?
Ag1 C00P Ag2 76.5(5) . . ?
C00J C00P Ag1 117.0(13) . . ?
C00J C00P Ag2 109.3(14) . . ?
C00L C00P Ag1 117.2(17) . . ?
C00L C00P Ag2 118.5(15) . . ?
C00L C00P C00J 113.4(17) . . ?
C00E C00R C00R 115.6(14) . 2_655 ?
C00E C00R C4 116(3) . . ?
C00R C00R C4 106(3) 2_655 . ?
C0AA C4 C00R 130(3) . . ?
C0AA C4 C3 120.0 . . ?
C3 C4 C00R 110(2) . . ?
C5 C0AA C4 120.0 . . ?
C15 C5 C0AA 120.0 . . ?
C5 C15 C7 120.0 . . ?
C15 C7 C3 120.0 . . ?
C7 C3 C4 120.0 . . ?
O1 S1 O2 113.3(14) . . ?
O1 S1 C1 104.1(13) . . ?
O3 S1 O1 115.0(14) . . ?
O3 S1 O2 114.4(14) . . ?
O3 S1 C1 104.8(14) . . ?
O2 S1 C1 103.5(15) . . ?
O1 S2 O5 111.0(17) . . ?
O1 S2 C2 104.2(14) . . ?
O5 S2 C2 103.6(16) . . ?
O4 S2 O1 115.9(17) . . ?
O4 S2 O5 114.2(16) . . ?
O4 S2 C2 106.5(17) . . ?
S2 O4 Ag4 136(3) . . ?
F4 C2 S2 105.5(18) . . ?
F4 C2 F6 112.3(18) . . ?
F5 C2 S2 104.9(18) . . ?
F5 C2 F4 114.6(19) . . ?
F5 C2 F6 114.1(19) . . ?
F6 C2 S2 104.3(18) . . ?
F3 C1 S1 103.5(17) . . ?
F3 C1 F2 114.5(18) . . ?
F3 C1 F1 114.2(18) . . ?
F2 C1 S1 105.4(18) . . ?
F2 C1 F1 112.9(18) . . ?
F1 C1 S1 104.9(17) . . ?

_platon_squeeze_details          
;
TITL 1_a.res in Fddd
CELL   16.1557   30.2077   58.8880     90.00     90.00     90.00
SPGR Fddd
# Solvent Accessible Volume =     10216
# Electrons Found in S.A.V. =      3494
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.340 0.476 0.376 !       4.15 eA-3
Q102 0.451 0.216 0.344 !       3.57 eA-3
C103 0.792 0.235 0.056 !       3.53 eA-3
Q104 0.277 0.234 0.055 !       3.49 eA-3
C105 0.715 0.263 0.085 !       3.48 eA-3
Q106 0.519 0.282 0.090 !       3.38 eA-3
Q107 0.453 0.219 0.055 !       3.36 eA-3
Q108 0.934 0.227 0.125 !       3.17 eA-3
Q109 0.817 0.375 0.375 !       3.06 eA-3
C110 0.298 0.237 0.431 !       2.96 eA-3
C111 0.319 0.423 0.271 !       2.92 eA-3
Q112 0.514 0.274 0.375 !       2.69 eA-3
Q113 0.646 0.336 0.195 !       2.63 eA-3
Q114 0.419 0.124 0.054 !       2.50 eA-3
Q115 0.361 0.468 0.160 !       2.49 eA-3
C116 0.676 0.240 0.101 !       2.43 eA-3
Q117 0.254 0.186 0.089 !       2.39 eA-3
C118 0.589 0.267 0.168 !       2.39 eA-3
Q119 0.115 0.064 0.087 !       2.39 eA-3
Q120 0.117 0.014 0.195 !       2.39 eA-3
Q121 0.892 0.125 0.125 !       2.38 eA-3
Q122 0.044 0.279 0.161 !       2.37 eA-3
C123 0.625 0.195 0.126 !       2.33 eA-3
Q124 0.395 0.163 0.075 !       2.32 eA-3
Q125 0.968 0.079 0.161 !       2.24 eA-3
Q126 0.728 0.171 0.231 !       2.20 eA-3
Q127 0.850 0.264 0.238 !       2.20 eA-3
Q128 0.826 0.288 0.246 !       2.19 eA-3
Q129 0.554 0.381 0.161 !       2.18 eA-3
Q130 0.417 0.024 0.125 !       2.17 eA-3
Q131 0.798 0.150 0.220 !       2.17 eA-3
Q132 0.168 0.164 0.165 !       2.11 eA-3
C133 0.481 0.265 0.195 !       2.10 eA-3
Q134 0.894 0.283 0.226 !       2.10 eA-3
C135 0.353 0.266 0.239 !       2.05 eA-3
Q136 0.958 0.221 0.054 !       2.04 eA-3
Q137 0.034 0.459 0.235 !       2.01 eA-3
Q138 0.014 0.284 0.090 !       2.00 eA-3
Q139 0.606 0.225 0.059 !       1.99 eA-3
Q140 0.259 0.470 0.163 !       1.99 eA-3
Q141 0.607 0.421 0.266 !       1.96 eA-3
Q142 0.348 0.382 0.446 !       1.93 eA-3
Q143 0.343 0.028 0.044 !       1.93 eA-3
C144 0.333 0.036 0.027 !       1.92 eA-3
Q145 0.016 0.186 0.449 !       1.91 eA-3
Q146 0.154 0.117 0.055 !       1.88 eA-3
C147 0.475 0.140 0.269 !       1.88 eA-3
Q148 0.529 0.032 0.407 !       1.86 eA-3
Q149 0.488 0.126 0.050 !       1.86 eA-3
Q150 0.827 0.490 0.237 !       1.85 eA-3
Q151 0.941 0.439 0.051 !       1.85 eA-3
Q152 0.752 0.739 0.257 !       1.85 eA-3
Q153 0.752 0.239 0.757 !       1.85 eA-3
Q154 0.252 0.239 0.257 !       1.85 eA-3
Q155 0.248 0.261 0.743 !       1.85 eA-3
Q156 0.795 0.140 0.126 !       1.85 eA-3
Q157 0.997 0.289 0.237 !       1.84 eA-3
Q158 0.718 0.274 0.256 !       1.82 eA-3
Q159 0.903 0.162 0.446 !       1.82 eA-3
C160 0.881 0.062 0.444 !       1.80 eA-3
C161 0.477 0.352 0.246 !       1.80 eA-3
C162 0.396 0.484 0.255 !       1.80 eA-3
Q163 1.001 0.045 0.255 !       1.79 eA-3
Q164 0.010 0.375 0.305 !       1.78 eA-3
Q165 0.264 0.037 0.481 !       1.78 eA-3
Q166 0.569 0.327 0.200 !       1.77 eA-3
Q167 0.695 0.086 0.445 !       1.77 eA-3
C168 0.311 0.477 0.309 !       1.77 eA-3
Q169 0.465 0.272 0.005 !       1.76 eA-3
Q170 0.092 0.086 0.454 !       1.74 eA-3
Q171 0.089 0.468 0.160 !       1.73 eA-3
C172 0.168 0.392 0.235 !       1.69 eA-3
Q173 0.688 0.468 0.226 !       1.68 eA-3
C174 0.629 0.251 0.195 !       1.67 eA-3
C175 0.403 0.438 0.268 !       1.66 eA-3
C176 0.068 0.483 0.237 !       1.65 eA-3
Q177 0.330 0.330 0.406 !       1.65 eA-3
Q178 0.533 0.485 0.012 !       1.65 eA-3
Q179 0.827 0.460 0.015 !       1.65 eA-3
C180 0.231 0.180 0.497 !       1.63 eA-3
C181 0.275 0.157 0.488 !       1.63 eA-3
C182 0.133 0.469 0.196 !       1.63 eA-3
Q183 0.227 0.360 0.090 !       1.63 eA-3
Q184 0.268 0.066 0.045 !       1.62 eA-3
Q185 0.391 0.171 0.090 !       1.62 eA-3
Q186 0.554 0.095 0.159 !       1.61 eA-3
Q187 0.581 0.110 0.056 !       1.60 eA-3
Q188 0.557 0.383 0.016 !       1.60 eA-3
Q189 0.347 0.085 0.493 !       1.58 eA-3
Q190 0.007 0.235 0.486 !       1.58 eA-3
Q191 0.247 0.493 0.997 !       1.57 eA-3
Q192 0.738 0.312 0.050 !       1.57 eA-3
Q193 0.189 0.461 0.298 !       1.55 eA-3
C194 0.227 0.503 0.285 !       1.55 eA-3
C195 0.179 0.170 0.494 !       1.54 eA-3
C196 0.660 0.149 0.011 !       1.53 eA-3
Q197 0.414 0.103 0.152 !       1.53 eA-3
Q198 0.079 0.350 0.169 !       1.53 eA-3
Q199 0.851 0.466 0.160 !       1.52 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.407 -0.067 -0.032 10198 3496 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_20220419-t-49-rt_auto
_database_code_depnum_ccdc_archive 'CCDC 2175048'
loop_
_audit_author_name
_audit_author_address
Py-H-Ag
;Tsinghua University
China
;
_audit_update_record             
;
2022-05-26 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H50 Ag N16, 3(C F3 O3 S)'
_chemical_formula_sum            'C51 H50 Ag F9 N16 O9 S3'
_chemical_formula_weight         1406.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Ag S F'
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'
N N 0.0311 0.0180 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6223(2)
_cell_length_b                   29.4112(4)
_cell_length_c                   17.5734(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.122(2)
_cell_angle_gamma                90
_cell_volume                     6567.72(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13265
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.6380
_cell_measurement_theta_min      4.5690
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.425
_exptl_absorpt_coefficient_mu    4.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26666
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.322
_diffrn_reflns_theta_min         4.038
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  17.00   1.00    7.50    --  -41.81  38.00   0.00   80
  2  ω    -65.00   9.00   1.00    7.50    --  -41.81  38.00-120.00   74
  3  ω     61.00  94.00   1.00    7.50    --   41.81-125.00-150.00   33
  4  ω      1.00  65.00   1.00    7.50    --   41.81 -77.00 -30.00   64
  5  ω    111.00 175.00   1.00   30.91    --  107.37  77.00  60.00   64
  6  ω     34.00 100.00   1.00   30.91    --  107.37 -95.00 150.00   66
  7  ω    105.00 159.00   1.00   30.91    --  107.37  77.00-180.00   54
  8  ω     28.00  63.00   1.00   30.91    --  107.37 -95.00 120.00   35
  9  ω    103.00 175.00   1.00   30.91    --  107.37  77.00-150.00   72
 10  ω     34.00 116.00   1.00   30.91    --  107.37 -45.00 150.00   82
 11  ω     38.00 104.00   1.00   30.91    --  107.37 -95.00  60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1090843000
_diffrn_orient_matrix_UB_12      0.0210638000
_diffrn_orient_matrix_UB_13      0.0456203000
_diffrn_orient_matrix_UB_21      0.0510798000
_diffrn_orient_matrix_UB_22      -0.0472278000
_diffrn_orient_matrix_UB_23      0.0058037000
_diffrn_orient_matrix_UB_31      0.0141831000
_diffrn_orient_matrix_UB_32      0.0083597000
_diffrn_orient_matrix_UB_33      -0.0819273000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10845
_reflns_number_total             12564
_reflns_odcompleteness_completeness 99.87
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         12564
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1058P)²+5.1946P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1602
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
S004 \\sim O029 \\sim O02J \\sim O1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N00B(H00B), N00K(H00K), C00O(H00O), C00Z(H00Z), C011(H011), C015(H015),
 C016(H016), C01C(H01M), C01D(H01N), C01E(H01O), C01F(H01P), C01H(H01Q),
 C01I(H01R), C01L(H01S), C01M(H01T), C01N(H01U), C01O(H01V), C01P(H01W),
 C01R(H01X), C01S(H01Y), C01T(H01Z), C01U(H01), C01W(H0AA), C01X(H1AA),
 C01Y(H2AA), C021(H021)
3.b Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C018(H01D,H01E,H01F), C019(H01G,H01H,H01I), C01A(H01J,
 H01K,H01L), C01Z(H3AA,H,HA), C022(H02A,H02B,H02C), C023(H02D,H02E,H02F),
 C024(H02G,H02H,H02I)
;
_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
Ag01 Ag 0.54974(2) 0.13062(2) 0.16036(2) 0.04215(10) Uani 1 1 d . . . . .
S002 S 1.15751(8) 0.31679(4) 0.94406(6) 0.0569(2) Uani 1 1 d . . . . .
S003 S 0.72591(9) 0.20938(5) 0.61952(7) 0.0694(3) Uani 1 1 d . . . . .
S004 S 0.88789(10) 0.50349(5) 0.73560(9) 0.0726(3) Uani 1 1 d . U . . .
N005 N 0.3823(2) 0.18291(11) 0.04420(17) 0.0444(6) Uani 1 1 d . . . . .
N006 N 0.6653(2) 0.14459(9) 0.39722(16) 0.0384(6) Uani 1 1 d . . . . .
N007 N 0.4924(2) 0.06163(10) 0.38431(17) 0.0425(6) Uani 1 1 d . . . . .
N008 N 0.5080(2) 0.18133(10) 0.32822(17) 0.0397(6) Uani 1 1 d . . . . .
N009 N 0.4918(3) 0.05511(11) 0.25329(18) 0.0456(6) Uani 1 1 d . . . . .
N00A N 0.4352(2) 0.18041(9) 0.18526(16) 0.0370(5) Uani 1 1 d . . . . .
N00B N 0.6720(2) 0.08713(10) 0.50780(17) 0.0423(6) Uani 1 1 d . . . . .
H00B H 0.6357 0.1045 0.4664 0.051 Uiso 1 1 calc R . . . .
N00C N 0.4706(2) 0.05965(9) 0.11622(17) 0.0418(6) Uani 1 1 d . . . . .
N00D N 0.4706(3) 0.06483(11) -0.01643(17) 0.0484(7) Uani 1 1 d . . . . .
N00E N 0.3132(3) 0.17206(11) -0.09571(18) 0.0484(7) Uani 1 1 d . . . . .
N00F N 0.5483(3) 0.12597(11) -0.05388(19) 0.0496(7) Uani 1 1 d . . . . .
N00G N 0.8226(3) 0.11162(12) 0.48458(19) 0.0501(7) Uani 1 1 d . . . . .
N00H N 0.5110(3) 0.06955(11) 0.52030(18) 0.0500(7) Uani 1 1 d . . . . .
F00I F 0.9893(2) 0.28105(16) 0.8398(2) 0.1063(14) Uani 1 1 d . . . . .
N00J N 0.2522(3) 0.16484(14) -0.23847(19) 0.0632(10) Uani 1 1 d . . . . .
N00K N 0.4337(3) 0.17697(13) -0.18206(19) 0.0578(9) Uani 1 1 d . . . . .
H00K H 0.4266 0.1774 -0.1342 0.069 Uiso 1 1 calc R . . . .
C00L C 0.6104(3) 0.17047(11) 0.33268(19) 0.0378(6) Uani 1 1 d . . . . .
O00M O 1.2660(3) 0.30982(16) 0.9598(3) 0.0903(12) Uani 1 1 d . . . . .
N00N N 0.6149(3) 0.18519(14) -0.1083(2) 0.0622(9) Uani 1 1 d . . . . .
C00O C 0.6559(3) 0.18713(12) 0.2790(2) 0.0452(7) Uani 1 1 d . . . . .
H00O H 0.6164 0.2048 0.2329 0.054 Uiso 1 1 calc R . . . .
C00P C 0.4465(3) 0.07299(12) 0.4375(2) 0.0459(8) Uani 1 1 d . . . . .
C00Q C 0.7668(3) 0.13640(12) 0.4132(2) 0.0434(7) Uani 1 1 d . . . . .
C00R C 0.4363(3) 0.04050(12) 0.1715(2) 0.0459(8) Uani 1 1 d . . . . .
C00S C 0.3573(3) 0.19101(12) 0.1154(2) 0.0436(7) Uani 1 1 d . . . . .
C00T C 0.5547(3) 0.09564(13) 0.0039(2) 0.0463(8) Uani 1 1 d . . . . .
C00U C 0.4366(3) 0.06498(12) 0.3045(2) 0.0440(7) Uani 1 1 d . . . . .
O00V O 1.1229(4) 0.30033(16) 1.0069(2) 0.0863(11) Uani 1 1 d . . . . .
C00W C 0.6182(3) 0.06320(12) 0.5461(2) 0.0475(8) Uani 1 1 d . . . . .
O00X O 1.1162(4) 0.36032(15) 0.9168(3) 0.0994(14) Uani 1 1 d . . . . .
O00Y O 0.6820(4) 0.16634(17) 0.6183(4) 0.1131(17) Uani 1 1 d . . . . .
C00Z C 0.6419(3) 0.09414(13) 0.0777(2) 0.0471(8) Uani 1 1 d . . . . .
H00Z H 0.6470 0.0719 0.1181 0.056 Uiso 1 1 calc R . . . .
C010 C 0.4489(3) 0.21908(14) 0.0299(2) 0.0492(8) Uani 1 1 d . . . . .
H01A H 0.4052 0.2455 0.0052 0.074 Uiso 1 1 calc GR . . . .
H01B H 0.4829 0.2078 -0.0069 0.074 Uiso 1 1 calc GR . . . .
H01C H 0.5028 0.2280 0.0820 0.074 Uiso 1 1 calc GR . . . .
C011 C 0.3430(4) 0.08696(15) 0.4136(3) 0.0580(10) Uani 1 1 d . . . . .
H011 H 0.3120 0.0942 0.4526 0.070 Uiso 1 1 calc R . . . .
C012 C 0.7769(3) 0.08607(12) 0.5289(2) 0.0459(7) Uani 1 1 d . . . . .
C013 C 0.3069(3) 0.16244(13) -0.0228(2) 0.0479(8) Uani 1 1 d . . . . .
C014 C 0.4299(3) 0.04626(12) 0.0387(2) 0.0448(8) Uani 1 1 d . . . . .
C015 C 0.3291(3) 0.20826(14) 0.2582(2) 0.0502(8) Uani 1 1 d . . . . .
H015 H 0.3199 0.2136 0.3085 0.060 Uiso 1 1 calc R . . . .
C016 C 0.3459(3) 0.01521(14) 0.0123(2) 0.0564(10) Uani 1 1 d . . . . .
H016 H 0.3136 0.0073 -0.0437 0.068 Uiso 1 1 calc R . . . .
C017 C 0.4243(3) 0.19036(10) 0.2566(2) 0.0374(6) Uani 1 1 d . . . . .
C018 C 0.4151(4) 0.05414(15) -0.1040(2) 0.0591(11) Uani 1 1 d . . . . .
H01D H 0.3424 0.0652 -0.1213 0.089 Uiso 1 1 calc GR . . . .
H01E H 0.4149 0.0212 -0.1121 0.089 Uiso 1 1 calc GR . . . .
H01F H 0.4512 0.0690 -0.1364 0.089 Uiso 1 1 calc GR . . . .
C019 C 0.6005(3) 0.04033(14) 0.2885(2) 0.0491(8) Uani 1 1 d . . . . .
H01G H 0.6039 0.0108 0.3152 0.074 Uiso 1 1 calc GR . . . .
H01H H 0.6414 0.0627 0.3287 0.074 Uiso 1 1 calc GR . . . .
H01I H 0.6298 0.0374 0.2453 0.074 Uiso 1 1 calc GR . . . .
C01A C 0.4907(3) 0.18904(14) 0.4049(2) 0.0493(8) Uani 1 1 d . . . . .
H01J H 0.5557 0.1825 0.4511 0.074 Uiso 1 1 calc GR . . . .
H01K H 0.4344 0.1690 0.4073 0.074 Uiso 1 1 calc GR . . . .
H01L H 0.4705 0.2208 0.4077 0.074 Uiso 1 1 calc GR . . . .
C01B C 0.3454(4) 0.17209(16) -0.2483(2) 0.0624(12) Uani 1 1 d . . . . .
C01C C 0.2639(4) 0.21008(16) 0.1124(2) 0.0572(10) Uani 1 1 d . . . . .
H01M H 0.2105 0.2177 0.0618 0.069 Uiso 1 1 calc R . . . .
C01D C 0.2334(4) 0.13163(14) -0.0149(3) 0.0557(9) Uani 1 1 d . . . . .
H01N H 0.2326 0.1237 0.0373 0.067 Uiso 1 1 calc R . . . .
C01E C 0.2860(4) 0.09009(16) 0.3308(3) 0.0602(10) Uani 1 1 d . . . . .
H01O H 0.2145 0.0994 0.3122 0.072 Uiso 1 1 calc R . . . .
C01F C 0.7617(3) 0.17691(14) 0.2951(3) 0.0531(9) Uani 1 1 d . . . . .
H01P H 0.7946 0.1875 0.2591 0.064 Uiso 1 1 calc R . . . .
C01G C 0.2427(3) 0.15293(15) -0.1628(2) 0.0559(10) Uani 1 1 d . . . . .
C01H C 0.8188(3) 0.15173(14) 0.3624(3) 0.0520(8) Uani 1 1 d . . . . .
H01Q H 0.8910 0.1450 0.3740 0.062 Uiso 1 1 calc R . . . .
C01I C 0.3331(3) 0.07967(15) 0.2745(2) 0.0545(9) Uani 1 1 d . . . . .
H01R H 0.2955 0.0825 0.2176 0.065 Uiso 1 1 calc R . . . .
F01J F 0.9243(6) 0.41574(14) 0.7568(3) 0.143(2) Uani 1 1 d . . . . .
C01K C 0.6246(3) 0.15593(15) -0.0424(2) 0.0549(10) Uani 1 1 d . . . . .
C01L C 0.6759(4) 0.03574(14) 0.6114(2) 0.0591(11) Uani 1 1 d . . . . .
H01S H 0.6413 0.0181 0.6395 0.071 Uiso 1 1 calc R . . . .
C01M C 0.3589(4) 0.00788(17) 0.1510(3) 0.0666(12) Uani 1 1 d . . . . .
H01T H 0.3385 -0.0065 0.1915 0.080 Uiso 1 1 calc R . . . .
C01N C 0.1617(4) 0.11304(17) -0.0852(3) 0.0660(11) Uani 1 1 d . . . . .
H01U H 0.1099 0.0924 -0.0815 0.079 Uiso 1 1 calc R . . . .
C01O C 0.2506(4) 0.21773(17) 0.1860(3) 0.0621(11) Uani 1 1 d . . . . .
H01V H 0.1858 0.2297 0.1859 0.074 Uiso 1 1 calc R . . . .
C01P C 0.7115(4) 0.15862(18) 0.0295(3) 0.0640(11) Uani 1 1 d . . . . .
H01W H 0.7631 0.1817 0.0376 0.077 Uiso 1 1 calc R . . . .
C01Q C 0.5322(4) 0.18132(16) -0.1825(3) 0.0622(11) Uani 1 1 d . . . . .
C01R C 0.1648(4) 0.12411(17) -0.1603(3) 0.0646(11) Uani 1 1 d . . . . .
H01X H 0.1145 0.1121 -0.2090 0.078 Uiso 1 1 calc R . . . .
C01S C 0.3567(5) 0.17500(19) -0.3250(3) 0.0748(15) Uani 1 1 d . . . . .
H01Y H 0.2970 0.1730 -0.3741 0.090 Uiso 1 1 calc R . . . .
C01T C 0.7198(3) 0.12646(16) 0.0888(3) 0.0576(10) Uani 1 1 d . . . . .
H01Z H 0.7798 0.1265 0.1378 0.069 Uiso 1 1 calc R . . . .
C01U C 0.3121(4) -0.00325(17) 0.0699(3) 0.0684(12) Uani 1 1 d . . . . .
H01 H 0.2552 -0.0242 0.0536 0.082 Uiso 1 1 calc R . . . .
O01V O 0.6956(5) 0.2430(2) 0.6601(5) 0.150(3) Uani 1 1 d . . . . .
C01W C 0.8354(4) 0.05830(15) 0.5942(3) 0.0608(10) Uani 1 1 d . . . . .
H0AA H 0.9097 0.0560 0.6103 0.073 Uiso 1 1 calc R . . . .
C01X C 0.5437(5) 0.18383(19) -0.2578(3) 0.0737(14) Uani 1 1 d . . . . .
H1AA H 0.6112 0.1876 -0.2615 0.088 Uiso 1 1 calc R . . . .
C01Y C 0.4546(5) 0.1808(2) -0.3270(3) 0.0792(16) Uani 1 1 d . . . . .
H2AA H 0.4620 0.1828 -0.3786 0.095 Uiso 1 1 calc R . . . .
C01Z C 0.9377(4) 0.1141(2) 0.5142(3) 0.0763(14) Uani 1 1 d . . . . .
H3AA H 0.9645 0.0916 0.4855 0.114 Uiso 1 1 calc GR . . . .
H H 0.9663 0.1078 0.5729 0.114 Uiso 1 1 calc GR . . . .
HA H 0.9592 0.1446 0.5041 0.114 Uiso 1 1 calc GR . . . .
F020 F 1.1196(4) 0.2362(2) 0.8818(5) 0.215(5) Uani 1 1 d . . . . .
C021 C 0.7821(4) 0.03443(16) 0.6343(3) 0.0666(12) Uani 1 1 d . . . . .
H021 H 0.8212 0.0163 0.6799 0.080 Uiso 1 1 calc R . . . .
C022 C 0.7083(5) 0.2112(2) -0.1058(3) 0.0801(15) Uani 1 1 d . . . . .
H02A H 0.7319 0.2304 -0.0569 0.120 Uiso 1 1 calc GR . . . .
H02B H 0.6904 0.2304 -0.1545 0.120 Uiso 1 1 calc GR . . . .
H02C H 0.7648 0.1902 -0.1042 0.120 Uiso 1 1 calc GR . . . .
C023 C 0.4611(5) 0.0640(2) 0.5815(3) 0.0711(13) Uani 1 1 d . . . . .
H02D H 0.3940 0.0805 0.5636 0.107 Uiso 1 1 calc GR . . . .
H02E H 0.5076 0.0763 0.6339 0.107 Uiso 1 1 calc GR . . . .
H02F H 0.4483 0.0317 0.5876 0.107 Uiso 1 1 calc GR . . . .
C024 C 0.1560(4) 0.1603(2) -0.3122(3) 0.0780(15) Uani 1 1 d . . . . .
H02G H 0.1591 0.1819 -0.3538 0.117 Uiso 1 1 calc GR . . . .
H02H H 0.0941 0.1669 -0.2982 0.117 Uiso 1 1 calc GR . . . .
H02I H 0.1512 0.1293 -0.3334 0.117 Uiso 1 1 calc GR . . . .
F025 F 0.9153(4) 0.2382(4) 0.6808(5) 0.230(5) Uani 1 1 d . . . . .
F026 F 1.1149(4) 0.2902(4) 0.7982(3) 0.245(5) Uani 1 1 d . . . . .
F028 F 0.9025(5) 0.1626(3) 0.6808(5) 0.176(3) Uani 1 1 d . . . . .
O029 O 0.9152(6) 0.53866(16) 0.7906(4) 0.160(3) Uani 1 1 d . U . . .
C02A C 1.0923(4) 0.2804(3) 0.8596(4) 0.114(3) Uani 1 1 d . . . . .
F02B F 0.8569(7) 0.1981(3) 0.7678(3) 0.169(3) Uani 1 1 d . . . . .
C02C C 0.9472(6) 0.4534(2) 0.7959(4) 0.094(2) Uani 1 1 d . . . . .
F02D F 0.9199(13) 0.4510(2) 0.8549(3) 0.301(9) Uani 1 1 d . . . . .
O02E O 0.7323(10) 0.2174(4) 0.5423(3) 0.234(6) Uani 1 1 d . . . . .
F02F F 1.0428(6) 0.4550(2) 0.8223(11) 0.347(10) Uani 1 1 d . . . . .
C02G C 0.8678(9) 0.1986(3) 0.6971(6) 0.121(3) Uani 1 1 d . . . . .
O02J O 0.9574(9) 0.5107(3) 0.6958(7) 0.201(4) Uani 1 1 d . U . . .
O1 O 0.7884(5) 0.4931(2) 0.7011(5) 0.182(4) 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
Ag01 N00A 2.294(3) . ?
Ag01 N00C 2.349(3) . ?
Ag01 C00O 2.651(4) . ?
Ag01 C00Z 2.481(3) . ?
S002 O00M 1.417(4) . ?
S002 O00V 1.433(4) . ?
S002 O00X 1.411(4) . ?
S002 C02A 1.786(6) . ?
S003 O00Y 1.397(5) . ?
S003 O01V 1.367(4) . ?
S003 O02E 1.412(7) . ?
S003 C02G 1.948(12) . ?
S004 O029 1.373(6) . ?
S004 C02C 1.824(6) . ?
S004 O02J 1.381(8) . ?
S004 O1 1.306(6) . ?
N005 C00S 1.432(4) . ?
N005 C010 1.477(5) . ?
N005 C013 1.390(5) . ?
N006 C00L 1.347(4) . ?
N006 C00Q 1.329(5) . ?
N007 C00P 1.341(5) . ?
N007 C00U 1.337(5) . ?
N008 C00L 1.404(4) . ?
N008 C017 1.386(4) . ?
N008 C01A 1.468(4) . ?
N009 C00R 1.428(4) . ?
N009 C00U 1.395(5) . ?
N009 C019 1.451(5) . ?
N00A C00S 1.338(5) . ?
N00A C017 1.347(4) . ?
N00B H00B 0.8800 . ?
N00B C00W 1.357(5) . ?
N00B C012 1.340(5) . ?
N00C C00R 1.344(5) . ?
N00C C014 1.332(4) . ?
N00D C00T 1.402(6) . ?
N00D C014 1.390(5) . ?
N00D C018 1.483(4) . ?
N00E C013 1.345(5) . ?
N00E C01G 1.346(5) . ?
N00F C00T 1.331(5) . ?
N00F C01K 1.321(6) . ?
N00G C00Q 1.413(5) . ?
N00G C012 1.382(5) . ?
N00G C01Z 1.465(5) . ?
N00H C00P 1.406(5) . ?
N00H C00W 1.377(6) . ?
N00H C023 1.474(5) . ?
F00I C02A 1.318(7) . ?
N00J C01B 1.359(7) . ?
N00J C01G 1.426(6) . ?
N00J C024 1.480(6) . ?
N00K H00K 0.8800 . ?
N00K C01B 1.347(6) . ?
N00K C01Q 1.350(6) . ?
C00L C00O 1.392(5) . ?
N00N C01K 1.410(5) . ?
N00N C01Q 1.388(6) . ?
N00N C022 1.472(7) . ?
C00O H00O 0.9500 . ?
C00O C01F 1.398(5) . ?
C00P C011 1.380(6) . ?
C00Q C01H 1.400(5) . ?
C00R C01M 1.374(6) . ?
C00S C01C 1.373(5) . ?
C00T C00Z 1.408(5) . ?
C00U C01I 1.385(6) . ?
C00W C01L 1.391(6) . ?
C00Z H00Z 0.9500 . ?
C00Z C01T 1.386(6) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C01E 1.384(7) . ?
C012 C01W 1.400(6) . ?
C013 C01D 1.394(6) . ?
C014 C016 1.406(6) . ?
C015 H015 0.9500 . ?
C015 C017 1.409(5) . ?
C015 C01O 1.362(6) . ?
C016 H016 0.9500 . ?
C016 C01U 1.367(7) . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
C01A H01J 0.9800 . ?
C01A H01K 0.9800 . ?
C01A H01L 0.9800 . ?
C01B C01S 1.412(6) . ?
C01C H01M 0.9500 . ?
C01C C01O 1.387(6) . ?
C01D H01N 0.9500 . ?
C01D C01N 1.381(7) . ?
C01E H01O 0.9500 . ?
C01E C01I 1.392(6) . ?
C01F H01P 0.9500 . ?
C01F C01H 1.374(6) . ?
C01G C01R 1.371(8) . ?
C01H H01Q 0.9500 . ?
C01I H01R 0.9500 . ?
F01J C02C 1.282(8) . ?
C01K C01P 1.387(6) . ?
C01L H01S 0.9500 . ?
C01L C021 1.355(8) . ?
C01M H01T 0.9500 . ?
C01M C01U 1.375(6) . ?
C01N H01U 0.9500 . ?
C01N C01R 1.376(8) . ?
C01O H01V 0.9500 . ?
C01P H01W 0.9500 . ?
C01P C01T 1.380(6) . ?
C01Q C01X 1.390(6) . ?
C01R H01X 0.9500 . ?
C01S H01Y 0.9500 . ?
C01S C01Y 1.359(9) . ?
C01T H01Z 0.9500 . ?
C01U H01 0.9500 . ?
C01W H0AA 0.9500 . ?
C01W C021 1.373(7) . ?
C01X H1AA 0.9500 . ?
C01X C01Y 1.377(8) . ?
C01Y H2AA 0.9500 . ?
C01Z H3AA 0.9800 . ?
C01Z H 0.9800 . ?
C01Z HA 0.9800 . ?
F020 C02A 1.368(12) . ?
C021 H021 0.9500 . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C024 H02G 0.9800 . ?
C024 H02H 0.9800 . ?
C024 H02I 0.9800 . ?
F025 C02G 1.411(12) . ?
F026 C02A 1.258(11) . ?
F028 C02G 1.236(10) . ?
F02B C02G 1.303(10) . ?
C02C F02D 1.223(13) . ?
C02C F02F 1.216(9) . ?

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
N00A Ag01 N00C 111.56(10) . . ?
N00A Ag01 C00O 70.47(11) . . ?
N00A Ag01 C00Z 155.55(10) . . ?
N00C Ag01 C00O 150.72(10) . . ?
N00C Ag01 C00Z 72.00(13) . . ?
C00Z Ag01 C00O 118.95(12) . . ?
O00M S002 O00V 114.2(3) . . ?
O00M S002 C02A 104.3(3) . . ?
O00V S002 C02A 103.5(4) . . ?
O00X S002 O00M 117.3(3) . . ?
O00X S002 O00V 111.5(3) . . ?
O00X S002 C02A 104.1(4) . . ?
O00Y S003 O02E 108.2(4) . . ?
O00Y S003 C02G 100.1(4) . . ?
O01V S003 O00Y 117.1(4) . . ?
O01V S003 O02E 121.0(7) . . ?
O01V S003 C02G 99.3(4) . . ?
O02E S003 C02G 108.1(6) . . ?
O029 S004 C02C 104.4(3) . . ?
O029 S004 O02J 100.3(7) . . ?
O02J S004 C02C 100.2(5) . . ?
O1 S004 O029 118.4(6) . . ?
O1 S004 C02C 104.5(4) . . ?
O1 S004 O02J 126.0(7) . . ?
C00S N005 C010 112.5(3) . . ?
C013 N005 C00S 118.5(3) . . ?
C013 N005 C010 118.7(3) . . ?
C00Q N006 C00L 120.0(3) . . ?
C00U N007 C00P 118.8(3) . . ?
C00L N008 C01A 117.9(3) . . ?
C017 N008 C00L 124.7(3) . . ?
C017 N008 C01A 116.9(3) . . ?
C00R N009 C019 115.3(3) . . ?
C00U N009 C00R 119.9(3) . . ?
C00U N009 C019 119.5(3) . . ?
C00S N00A Ag01 110.1(2) . . ?
C00S N00A C017 119.0(3) . . ?
C017 N00A Ag01 128.8(2) . . ?
C00W N00B H00B 117.9 . . ?
C012 N00B H00B 117.9 . . ?
C012 N00B C00W 124.2(3) . . ?
C00R N00C Ag01 111.8(2) . . ?
C014 N00C Ag01 124.9(2) . . ?
C014 N00C C00R 119.4(3) . . ?
C00T N00D C018 117.8(3) . . ?
C014 N00D C00T 124.8(3) . . ?
C014 N00D C018 117.2(3) . . ?
C013 N00E C01G 118.4(4) . . ?
C01K N00F C00T 119.9(3) . . ?
C00Q N00G C01Z 117.0(4) . . ?
C012 N00G C00Q 125.0(3) . . ?
C012 N00G C01Z 118.0(4) . . ?
C00P N00H C023 118.8(4) . . ?
C00W N00H C00P 122.9(3) . . ?
C00W N00H C023 117.3(3) . . ?
C01B N00J C01G 124.1(3) . . ?
C01B N00J C024 118.4(4) . . ?
C01G N00J C024 116.5(4) . . ?
C01B N00K H00K 117.1 . . ?
C01B N00K C01Q 125.8(4) . . ?
C01Q N00K H00K 117.1 . . ?
N006 C00L N008 114.5(3) . . ?
N006 C00L C00O 121.4(3) . . ?
C00O C00L N008 123.9(3) . . ?
C01K N00N C022 118.0(4) . . ?
C01Q N00N C01K 121.7(4) . . ?
C01Q N00N C022 118.1(4) . . ?
Ag01 C00O H00O 72.1 . . ?
C00L C00O Ag01 93.6(2) . . ?
C00L C00O H00O 121.1 . . ?
C00L C00O C01F 117.8(3) . . ?
C01F C00O Ag01 104.8(3) . . ?
C01F C00O H00O 121.1 . . ?
N007 C00P N00H 115.4(3) . . ?
N007 C00P C011 122.9(4) . . ?
C011 C00P N00H 121.7(3) . . ?
N006 C00Q N00G 117.9(3) . . ?
N006 C00Q C01H 122.3(3) . . ?
C01H C00Q N00G 119.9(3) . . ?
N00C C00R N009 113.9(3) . . ?
N00C C00R C01M 122.5(3) . . ?
C01M C00R N009 123.5(4) . . ?
N00A C00S N005 113.7(3) . . ?
N00A C00S C01C 123.3(3) . . ?
C01C C00S N005 122.9(3) . . ?
N00D C00T C00Z 123.7(3) . . ?
N00F C00T N00D 114.6(3) . . ?
N00F C00T C00Z 121.6(4) . . ?
N007 C00U N009 115.3(3) . . ?
N007 C00U C01I 122.5(3) . . ?
C01I C00U N009 122.1(3) . . ?
N00B C00W N00H 117.7(3) . . ?
N00B C00W C01L 117.7(4) . . ?
N00H C00W C01L 124.6(4) . . ?
Ag01 C00Z H00Z 77.1 . . ?
C00T C00Z Ag01 95.1(2) . . ?
C00T C00Z H00Z 121.4 . . ?
C01T C00Z Ag01 98.3(3) . . ?
C01T C00Z C00T 117.2(3) . . ?
C01T C00Z H00Z 121.4 . . ?
N005 C010 H01A 109.5 . . ?
N005 C010 H01B 109.5 . . ?
N005 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00P C011 H011 121.2 . . ?
C00P C011 C01E 117.7(4) . . ?
C01E C011 H011 121.2 . . ?
N00B C012 N00G 118.9(3) . . ?
N00B C012 C01W 118.4(4) . . ?
N00G C012 C01W 122.7(4) . . ?
N005 C013 C01D 122.4(3) . . ?
N00E C013 N005 115.8(4) . . ?
N00E C013 C01D 121.8(4) . . ?
N00C C014 N00D 118.2(3) . . ?
N00C C014 C016 121.3(4) . . ?
N00D C014 C016 120.5(3) . . ?
C017 C015 H015 120.8 . . ?
C01O C015 H015 120.8 . . ?
C01O C015 C017 118.5(3) . . ?
C014 C016 H016 121.2 . . ?
C01U C016 C014 117.7(4) . . ?
C01U C016 H016 121.2 . . ?
N008 C017 C015 121.1(3) . . ?
N00A C017 N008 118.2(3) . . ?
N00A C017 C015 120.7(3) . . ?
N00D C018 H01D 109.5 . . ?
N00D C018 H01E 109.5 . . ?
N00D C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
N009 C019 H01G 109.5 . . ?
N009 C019 H01H 109.5 . . ?
N009 C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
N008 C01A H01J 109.5 . . ?
N008 C01A H01K 109.5 . . ?
N008 C01A H01L 109.5 . . ?
H01J C01A H01K 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
N00J C01B C01S 123.9(4) . . ?
N00K C01B N00J 119.4(4) . . ?
N00K C01B C01S 116.7(5) . . ?
C00S C01C H01M 121.3 . . ?
C00S C01C C01O 117.4(4) . . ?
C01O C01C H01M 121.3 . . ?
C013 C01D H01N 121.0 . . ?
C01N C01D C013 118.0(4) . . ?
C01N C01D H01N 121.0 . . ?
C011 C01E H01O 119.8 . . ?
C011 C01E C01I 120.3(4) . . ?
C01I C01E H01O 119.8 . . ?
C00O C01F H01P 119.6 . . ?
C01H C01F C00O 120.9(4) . . ?
C01H C01F H01P 119.6 . . ?
N00E C01G N00J 116.0(4) . . ?
N00E C01G C01R 123.2(4) . . ?
C01R C01G N00J 120.8(4) . . ?
C00Q C01H H01Q 121.2 . . ?
C01F C01H C00Q 117.5(4) . . ?
C01F C01H H01Q 121.2 . . ?
C00U C01I C01E 117.7(4) . . ?
C00U C01I H01R 121.1 . . ?
C01E C01I H01R 121.1 . . ?
N00F C01K N00N 116.5(4) . . ?
N00F C01K C01P 122.9(4) . . ?
C01P C01K N00N 120.6(4) . . ?
C00W C01L H01S 120.4 . . ?
C021 C01L C00W 119.1(4) . . ?
C021 C01L H01S 120.4 . . ?
C00R C01M H01T 121.2 . . ?
C00R C01M C01U 117.6(4) . . ?
C01U C01M H01T 121.2 . . ?
C01D C01N H01U 119.7 . . ?
C01R C01N C01D 120.6(5) . . ?
C01R C01N H01U 119.7 . . ?
C015 C01O C01C 120.9(4) . . ?
C015 C01O H01V 119.6 . . ?
C01C C01O H01V 119.6 . . ?
C01K C01P H01W 121.3 . . ?
C01T C01P C01K 117.3(5) . . ?
C01T C01P H01W 121.3 . . ?
N00K C01Q N00N 118.3(3) . . ?
N00K C01Q C01X 117.6(5) . . ?
N00N C01Q C01X 124.0(5) . . ?
C01G C01R C01N 117.9(4) . . ?
C01G C01R H01X 121.1 . . ?
C01N C01R H01X 121.1 . . ?
C01B C01S H01Y 120.7 . . ?
C01Y C01S C01B 118.5(5) . . ?
C01Y C01S H01Y 120.7 . . ?
C00Z C01T H01Z 119.6 . . ?
C01P C01T C00Z 120.9(4) . . ?
C01P C01T H01Z 119.6 . . ?
C016 C01U C01M 121.3(4) . . ?
C016 C01U H01 119.3 . . ?
C01M C01U H01 119.3 . . ?
C012 C01W H0AA 121.0 . . ?
C021 C01W C012 118.0(4) . . ?
C021 C01W H0AA 121.0 . . ?
C01Q C01X H1AA 120.9 . . ?
C01Y C01X C01Q 118.1(5) . . ?
C01Y C01X H1AA 120.9 . . ?
C01S C01Y C01X 123.1(4) . . ?
C01S C01Y H2AA 118.4 . . ?
C01X C01Y H2AA 118.4 . . ?
N00G C01Z H3AA 109.5 . . ?
N00G C01Z H 109.5 . . ?
N00G C01Z HA 109.5 . . ?
H3AA C01Z H 109.5 . . ?
H3AA C01Z HA 109.5 . . ?
H C01Z HA 109.5 . . ?
C01L C021 C01W 122.5(4) . . ?
C01L C021 H021 118.7 . . ?
C01W C021 H021 118.7 . . ?
N00N C022 H02A 109.5 . . ?
N00N C022 H02B 109.5 . . ?
N00N C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
N00H C023 H02D 109.5 . . ?
N00H C023 H02E 109.5 . . ?
N00H C023 H02F 109.5 . . ?
H02D C023 H02E 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
N00J C024 H02G 109.5 . . ?
N00J C024 H02H 109.5 . . ?
N00J C024 H02I 109.5 . . ?
H02G C024 H02H 109.5 . . ?
H02G C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
F00I C02A S002 112.0(3) . . ?
F00I C02A F020 104.1(8) . . ?
F020 C02A S002 109.3(5) . . ?
F026 C02A S002 111.9(8) . . ?
F026 C02A F00I 109.7(6) . . ?
F026 C02A F020 109.7(7) . . ?
F01J C02C S004 114.6(5) . . ?
F02D C02C S004 109.5(7) . . ?
F02D C02C F01J 108.3(7) . . ?
F02F C02C S004 112.4(6) . . ?
F02F C02C F01J 104.8(10) . . ?
F02F C02C F02D 106.9(11) . . ?
F025 C02G S003 97.8(7) . . ?
F028 C02G S003 110.1(7) . . ?
F028 C02G F025 114.7(9) . . ?
F028 C02G F02B 113.3(10) . . ?
F02B C02G S003 104.1(7) . . ?
F02B C02G F025 115.0(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.613

####################################################################### 
# 
# 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_tx4030
_database_code_depnum_ccdc_archive 'CCDC 2062348'
loop_
_audit_author_name
_audit_author_address
'Cuicui Li'
;Tsinghua University
China
;
_audit_update_record             
;
2022-06-24 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H60 Ag13 F18 N6 O18 S6'
_chemical_formula_sum            'C54 H60 Ag13 F18 N6 O18 S6'
_chemical_formula_weight         3017.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSFAg
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'
N N 0.0311 0.0180 '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                   14.2592(3)
_cell_length_b                   17.1159(6)
_cell_length_c                   21.9955(6)
_cell_angle_alpha                96.598(2)
_cell_angle_beta                 93.982(2)
_cell_angle_gamma                92.905(2)
_cell_volume                     5310.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22286
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      72.7910
_cell_measurement_theta_min      2.5880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense brown'
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2878
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77651
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.630
_diffrn_reflns_theta_min         2.603
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  24.00   0.50    0.37    --  -47.20  57.00  90.00  100
  2  ω    -55.00 -28.00   0.50    1.46    --  -99.00 153.00 157.82   54
  3  ω    -68.00 -43.00   0.50    1.46    --  -99.00  61.00  90.00   50
  4  ω   -111.00 -53.00   0.50    1.46    --  -99.00 125.00  30.00  116
  5  ω    -92.00 -29.00   0.50    1.46    --  -99.00 125.00 -30.00  126
  6  ω    -63.00 -33.00   0.50    1.46    --  -99.00 125.00 -90.00   60
  7  ω    -70.00  26.00   0.50    0.37    --  -47.20  89.00 -69.00  192
  8  ω    -27.00  27.00   0.50    0.37    --   47.20 -19.00   0.00  108
  9  ω     62.00 108.00   0.50    1.46    --  103.25 -77.00 -60.00   92
 10  ω     77.00 153.00   0.50    1.46    --  103.25   0.00-150.00  152
 11  ω    100.00 168.00   0.50    1.46    --  103.25  15.00-120.00  136
 12  ω    115.00 148.00   0.50    1.46    --  103.25  89.00 -69.00   66
 13  ω     87.00 166.00   0.50    1.46    --  103.25  61.00 -30.00  158
 14  ω     92.00 168.00   0.50    1.46    --  103.25  30.00  90.00  152
 15  ω     43.00  73.00   0.50    1.46    --  103.25 -61.00-150.00   60
 16  ω     32.00  96.00   0.50    1.46    --  103.25 -77.00-180.00  128
 17  ω     69.00 110.00   0.50    1.46    --  103.25-125.00-180.00   82
 18  ω     41.00  67.00   0.50    1.46    --  103.25-125.00-180.00   52
 19  ω     39.00 108.00   0.50    1.46    --  103.25-108.00 -72.21  138
 20  ω     46.00  98.00   0.50    1.46    --  103.25 -94.00  90.00  104
 21  ω     33.00  59.00   0.50    1.46    --  103.25 -89.00 175.00   52
 22  ω     31.00 106.00   0.50    1.46    --  103.25 -77.00 120.00  150
 23  ω     36.00  83.00   0.50    1.46    --  103.25 -94.00  30.00   94
 24  ω     31.00  56.00   0.50    1.46    --  103.25 -61.00 -30.00   50
 25  ω     -7.00  27.00   0.50    0.37    --   47.20 -19.00-120.00   68
 26  ω     45.00  71.00   0.50    1.46    --  103.25   0.00-150.00   52
 27  ω    -38.00   9.00   0.50    0.37    --  -47.20  38.00-180.00   94
 28  ω    -18.00  28.00   0.50    0.37    --  -47.20  19.00-150.00   92
 29  ω    -36.00  23.00   0.50    0.37    --  -47.20  38.00-120.00  118
 30  ω    -85.00 -50.00   0.50    1.46    --  -99.00  89.00 -69.00   70
 31  ω   -112.00 -27.00   0.50    1.46    --  -99.00 125.00 -60.00  170
 32  ω   -112.00 -66.00   0.50    1.46    --  -99.00 125.00 -90.00   92
 33  ω   -112.00 -27.00   0.50    1.46    --  -99.00 125.00  60.00  170
 34  ω   -130.00 -60.00   0.50    1.46    --  -99.00 153.00 157.82  140
 35  ω   -131.00 -99.00   0.50    1.46    --  -99.00 153.00  98.99   64
 36  ω   -158.00-124.00   0.50    1.46    --  -99.00 -47.00 105.02   68
 37  ω   -167.00 -80.00   0.50    1.46    --  -99.00 -89.00 175.00  174
 38  ω   -162.00 -86.00   0.50    1.46    --  -99.00 -94.00 150.00  152
 39  ω   -119.00 -90.00   0.50    0.37    --  -47.20-125.00 -30.00   58
 40  ω   -157.00 -96.00   0.50    1.46    --  -99.00 -94.00 -90.00  122
 41  ω    -23.00  66.00   0.50    0.37    --   47.20 -89.00 175.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0084708000
_diffrn_orient_matrix_UB_12      0.0691759000
_diffrn_orient_matrix_UB_13      -0.0387200000
_diffrn_orient_matrix_UB_21      0.0401551000
_diffrn_orient_matrix_UB_22      -0.0545755000
_diffrn_orient_matrix_UB_23      -0.0512566000
_diffrn_orient_matrix_UB_31      -0.1004298000
_diffrn_orient_matrix_UB_32      -0.0217908000
_diffrn_orient_matrix_UB_33      -0.0295551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13952
_reflns_number_total             21079
_reflns_odcompleteness_completeness 99.59
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.860
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         21079
_refine_ls_number_restraints     474
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0917
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1662P)²+23.4018P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2624
_refine_ls_wR_factor_ref         0.2900
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-S02X
 1.9 with sigma of 0.02
 C54-C02N
 1.5 with sigma of 0.02
 C30-C41
 1.5 with sigma of 0.02
 C30-C6
 2 with sigma of 0.02
 C02T-C69
 1.5 with sigma of 0.02
 C31-C02L
 1.5 with sigma of 0.02
 C02J-C02O
 1.5 with sigma of 0.02
 C6-C41
 1.5 with sigma of 0.02
 C6-C30
 2.5 with sigma of 0.02
 F02S-C52
 1.5 with sigma of 0.02
 F02S-S02X
 2.5 with sigma of 0.02
 C22-C31
 1.5 with sigma of 0.02
 C62-C01J
 2.5 with sigma of 0.02
 C62-C95
 1.5 with sigma of 0.02
 C95-C108
 1.5 with sigma of 0.02
 C95-C02I
 2.5 with sigma of 0.02
 C108-C62
 2.5 with sigma of 0.02
 C9-S00I
 1.9 with sigma of 0.02
 C62-N02H
 2.5 with sigma of 0.02
 C62-C02I
 1.45 with sigma of 0.02
 C01J-C62
 2.42 with sigma of 0.02
 C01O-C62
 4.27 with sigma of 0.02
 C6-H30A \\sim C6-H30B
 with sigma of 0.02
 C62-H10A \\sim C62-H10B
 with sigma of 0.02
 C02L-H22A \\sim C02L-H22B
 with sigma of 0.02
 C02G-H69A \\sim C02G-H69B
 with sigma of 0.02
 C01Q-H02L \\sim C01Q-H02M
 with sigma of 0.02
 C028-H54A \\sim C028-H54B
 with sigma of 0.02
 C37-F02V \\sim C37-F01R \\sim C37-F012
 with sigma of 0.02
 S00F-F02V \\sim S00F-F01R \\sim S00F-F012
 with sigma of 0.02
 S02X-C52 \\sim S00G-C59 \\sim S00F-C37 \\sim S00I-C9 \\sim S00S-C02W \\sim
S00E-C48
 with sigma of 0.02
 S02X-O00O \\sim S02X-O01X \\sim S02X-O19
 with sigma of 0.02
 O00O-O01X \\sim O19-O00O \\sim O01X-O19
 with sigma of 0.02
 C48-F02C \\sim C48-F02F \\sim C48-F02E
 with sigma of 0.02
3. Rigid bond restraints
 S00I, O024, S00I, C9, S02X, O19, F1, C9, F02B, C59, F012, C37, C02N, C54,
 N02H, C02I, C01Q, C02J
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C02I, C62, C95, C108
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C023, C6, C41, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00O, S02X, O01X, O19, F20, F029, C52, F02S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F02V, C37, F01R, F012
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F02F, C48, F02E, F02C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, O22, S00S, O01A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O01G, S00F, O01Y, O00W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00O, S02X, O01X, O19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F02B, C59, F02A, F02R
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O027, S00I, O024, O00M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01J, C013, C01O, C021, N02H, C02I, C62, C95, C108
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01U, C01K, C01T, C022, C026, N00V, C02L, C31, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O00O \\sim S02X \\sim O01X \\sim O19 \\sim F20 \\sim F029 \\sim C52 \\sim F02S:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C62 \\sim C02I \\sim C95 \\sim C108: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C023 \\sim C6 \\sim C41 \\sim C30: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
F02V \\sim C37 \\sim F012 \\sim F01R: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
F02F \\sim C48 \\sim F02E \\sim F02C: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
O22 \\sim S00S \\sim O9 \\sim O01A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O00W \\sim O01G \\sim S00F \\sim O01Y: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
O01X \\sim O00O \\sim O19 \\sim S02X: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
F02A \\sim C59 \\sim F02R \\sim F02B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C59 \\sim S00G: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
O01Y \\sim O00W \\sim O01G \\sim S00F: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
O027 \\sim O024 \\sim S00I \\sim O00M: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C01J \\sim C013 \\sim C01O \\sim C021 \\sim N02H \\sim C02I \\sim C62 \\sim C95
\\sim C108: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C01U \\sim C01K \\sim C01T \\sim N00V \\sim C026 \\sim C022 \\sim C02L \\sim
C31 \\sim C22: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C54) \\sim Ueq, Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C01Q(H01A,H01B), C028(H02A,H02B), C02G(H02C,H02D), C02J(H02E,H02F), C02L(H02G,
 H02I), C02N(H02J,H02K), C02T(H02O,H02P), C31(H31A,H31B), C6(H6A,H6B), C41(H41A,
 H41B), C62(H62A,H62B), C95(H95A,H95B)
5.b Aromatic/amide H refined with riding coordinates:
 N00N(H00N), N00T(H00T), C00U(H00U), N00V(H00V), N00X(H00X), C00Z(H00Z),
 C014(H014), N01E(H01E), C01F(H01F), C01I(H01I), C01J(H01J), N02H(H02H),
 C021(H021), C01P(H01P), C01T(H01T), C020(H020), C022(H022), C025(H025)
5.c Fitted hexagon refined as free rotating group:
 C01O(C013,C01J,C02I,N02H,C021)
5.d Idealised Me refined as rotating group:
 C02O(H02L,H02M,H02N), C22(H22A,H22B,H22C), C54(H54A,H54B,H54C), C30(H30A,H30B,
 H30C), C69(H69A,H69B,H69C), C108(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ag00 Ag 0.58833(6) 0.30106(6) 0.60418(4) 0.0722(3) Uani 1 1 d . . . . .
Ag1 Ag 0.72901(6) 0.41840(6) 0.68549(4) 0.0713(3) Uani 1 1 d . . . . .
Ag2 Ag 0.63984(6) 0.29285(6) 0.74530(4) 0.0700(3) Uani 1 1 d . . . . .
Ag3 Ag 0.79601(6) 0.38396(7) 0.82396(4) 0.0751(3) Uani 1 1 d . . . . .
Ag4 Ag 0.76457(6) 0.26715(6) 0.64228(4) 0.0742(3) Uani 1 1 d . . . . .
Ag5 Ag 0.50020(6) 0.34332(7) 0.82988(5) 0.0766(3) Uani 1 1 d . . . . .
Ag6 Ag 0.45479(6) 0.32615(7) 0.68541(5) 0.0752(3) Uani 1 1 d . . . . .
Ag7 Ag 0.82293(6) 0.23019(7) 0.78107(5) 0.0756(3) Uani 1 1 d . . . . .
Ag8 Ag 0.59952(6) 0.45589(6) 0.77032(4) 0.0725(3) Uani 1 1 d . . . . .
Ag9 Ag 0.50202(6) 0.17224(7) 0.67631(5) 0.0787(3) Uani 1 1 d . . . . .
Ag10 Ag 0.68912(7) 0.27972(7) 0.87907(5) 0.0789(3) Uani 1 1 d . . . . .
Ag11 Ag 0.53730(7) 0.18896(7) 0.82383(5) 0.0831(3) Uani 1 1 d . . . . .
Ag12 Ag 0.68025(7) 0.13107(7) 0.71629(5) 0.0832(3) Uani 1 1 d . . . . .
S00E S 0.3050(2) 0.4460(3) 0.7756(2) 0.0964(12) Uani 1 1 d D . . . .
S00F S 0.4006(3) 0.1800(3) 0.5195(2) 0.0942(11) Uani 1 1 d D U . . .
S00G S 0.9606(3) 0.1431(3) 0.6624(3) 0.1123(16) Uani 1 1 d D U . . .
S00I S 0.7295(3) 0.4541(5) 0.5259(3) 0.149(2) Uani 1 1 d D U . . .
O00L O 0.3796(7) 0.4498(8) 0.8226(5) 0.104(3) Uani 1 1 d . . . . .
O00M O 0.7744(9) 0.4699(12) 0.5852(6) 0.144(4) Uani 1 1 d . U . . .
N00N N 0.4749(10) 0.5187(10) 0.5825(6) 0.102(4) Uani 1 1 d . . . . .
H00N H 0.4352 0.5334 0.5555 0.122 Uiso 1 1 calc R . . . .
O00O O 0.4596(10) 0.0581(7) 0.8129(5) 0.122(3) Uani 1 1 d D U . . .
C00P C 0.6071(9) 0.4398(8) 0.8675(6) 0.073(3) Uani 1 1 d . . . . .
O00Q O 0.9022(8) 0.1905(10) 0.6253(6) 0.127(5) Uani 1 1 d . . . . .
O00R O 0.9339(10) 0.1378(9) 0.7234(8) 0.135(5) Uani 1 1 d . . . . .
S00S S 0.9263(3) 0.2601(4) 0.9368(3) 0.1216(16) Uani 1 1 d D U . . .
N00T N 0.6154(9) 0.0351(9) 0.5338(8) 0.106(5) Uani 1 1 d . . . . .
H00T H 0.6015 -0.0126 0.5174 0.127 Uiso 1 1 calc R . . . .
C00U C 0.5642(10) 0.4957(9) 0.9033(7) 0.081(4) Uani 1 1 d . . . . .
H00U H 0.5074 0.5136 0.8886 0.098 Uiso 1 1 calc R . . . .
N00V N 0.2279(8) 0.1915(9) 0.7360(7) 0.096(3) Uani 1 1 d . U . . .
H00V H 0.1728 0.1783 0.7183 0.115 Uiso 1 1 calc R . . . .
O00W O 0.4495(9) 0.2525(8) 0.5247(6) 0.114(3) Uani 1 1 d . U . . .
N00X N 0.6026(8) 0.5260(8) 0.9603(6) 0.087(3) Uani 1 1 d . . . . .
H00X H 0.5741 0.5620 0.9811 0.105 Uiso 1 1 calc R . . . .
O00Y O 1.0608(7) 0.1585(10) 0.6608(7) 0.128(5) Uani 1 1 d . . . . .
C00Z C 0.4673(9) 0.4435(9) 0.5932(7) 0.077(3) Uani 1 1 d . . . . .
H00Z H 0.4234 0.4098 0.5685 0.093 Uiso 1 1 calc R . . . .
O011 O 0.3244(9) 0.4177(10) 0.7142(6) 0.127(5) Uani 1 1 d . . . . .
F012 F 0.2702(10) 0.2361(12) 0.4532(9) 0.200(7) Uani 1 1 d D U . . .
C014 C 0.6748(10) 0.1646(11) 0.5251(7) 0.089(4) Uani 1 1 d . . . . .
H014 H 0.7003 0.2010 0.5015 0.107 Uiso 1 1 calc R . . . .
C015 C 0.5195(8) 0.4131(9) 0.6377(6) 0.075(3) Uani 1 1 d . . . . .
C017 C 0.5907(10) 0.4716(8) 0.6731(7) 0.078(3) Uani 1 1 d . . . . .
C018 C 0.6498(11) 0.0869(11) 0.4971(9) 0.095(5) Uani 1 1 d . . . . .
O01A O 0.8294(10) 0.2590(10) 0.9513(6) 0.130(3) Uani 1 1 d . U . . .
C01B C 0.6219(9) 0.1291(9) 0.6258(8) 0.084(4) Uani 1 1 d . . . . .
C01C C 0.6622(9) 0.1889(8) 0.5883(7) 0.077(3) Uani 1 1 d . . . . .
C01D C 0.5374(12) 0.5716(10) 0.6096(8) 0.092(4) Uani 1 1 d . . . . .
N01E N 1.0498(8) 0.3698(11) 0.7329(6) 0.113(5) Uani 1 1 d . . . . .
H01E H 1.1084 0.3737 0.7460 0.135 Uiso 1 1 calc R . . . .
C01F C 0.5949(11) 0.5496(10) 0.6561(7) 0.088(4) Uani 1 1 d . . . . .
H01F H 0.6385 0.5869 0.6775 0.106 Uiso 1 1 calc R . . . .
O01G O 0.3925(10) 0.1357(10) 0.5704(7) 0.140(4) Uani 1 1 d . U . . .
O01H O 0.2217(8) 0.4113(14) 0.7928(8) 0.171(8) Uani 1 1 d . . . . .
C01I C 0.6015(10) 0.0522(9) 0.5928(9) 0.089(4) Uani 1 1 d . . . . .
H01I H 0.5775 0.0124 0.6137 0.107 Uiso 1 1 calc R . . . .
C01K C 0.3922(9) 0.2315(10) 0.7288(8) 0.088(3) Uani 1 1 d . U . . .
C01L C 0.6821(10) 0.5023(10) 0.9849(6) 0.084(4) Uani 1 1 d . . . . .
C01M C 0.8926(9) 0.3401(9) 0.7545(6) 0.073(3) Uani 1 1 d . . . . .
C01N C 0.6926(9) 0.4129(10) 0.8913(7) 0.085(4) Uani 1 1 d . . . . .
C01O C 0.7369(8) 0.1258(7) 0.8082(5) 0.106(3) Uani 1 1 d D U . . .
C013 C 0.6753(7) 0.1465(7) 0.8528(6) 0.101(3) Uani 1 1 d G U . . .
C01J C 0.6719(8) 0.1054(7) 0.9037(5) 0.119(4) Uani 1 1 d DG U . . .
H01J H 0.6307 0.1193 0.9335 0.143 Uiso 1 1 calc R . . . .
C02I C 0.7301(9) 0.0437(8) 0.9099(5) 0.140(4) Uani 1 1 d DG U . . .
N02H N 0.7917(9) 0.0230(7) 0.8653(6) 0.140(4) Uani 1 1 d DG U . . .
H02H H 0.8278 -0.0152 0.8691 0.168 Uiso 1 1 calc R . . . .
C021 C 0.7951(8) 0.0641(7) 0.8144(5) 0.120(4) Uani 1 1 d G U . . .
H021 H 0.8364 0.0502 0.7846 0.144 Uiso 1 1 calc R . . . .
C01P C 0.7289(10) 0.4465(10) 0.9509(6) 0.087(4) Uani 1 1 d . . . . .
H01P H 0.7856 0.4303 0.9672 0.104 Uiso 1 1 calc R . . . .
C01Q C 0.5426(18) 0.6490(13) 0.5894(11) 0.133(7) Uani 1 1 d D U . . .
H01A H 0.6075 0.6626 0.5825 0.160 Uiso 1 1 calc R . . . .
H01B H 0.5057 0.6468 0.5504 0.160 Uiso 1 1 calc R . . . .
F01R F 0.2379(10) 0.1210(14) 0.4742(11) 0.240(9) Uani 1 1 d D U . . .
F01S F 1.0611(13) 0.1815(13) 0.9771(7) 0.191(7) Uani 1 1 d . . . . .
C01T C 0.2986(9) 0.2073(10) 0.7022(8) 0.090(3) Uani 1 1 d . U . . .
H01T H 0.2872 0.2026 0.6598 0.108 Uiso 1 1 calc R . . . .
C01U C 0.4052(10) 0.2360(11) 0.7919(8) 0.090(3) Uani 1 1 d . U . . .
C01V C 0.8613(9) 0.3604(9) 0.6952(6) 0.077(4) Uani 1 1 d . . . . .
O01X O 0.4470(14) 0.0353(10) 0.7005(6) 0.164(4) Uani 1 1 d D U . . .
O01Y O 0.4308(10) 0.1296(10) 0.4722(8) 0.142(4) Uani 1 1 d . U . . .
F01Z F 0.9665(15) 0.2187(15) 1.0422(7) 0.221(9) Uani 1 1 d . . . . .
C020 C 0.9867(9) 0.3496(10) 0.7708(6) 0.085(4) Uani 1 1 d . . . . .
H020 H 1.0078 0.3417 0.8105 0.102 Uiso 1 1 calc R . . . .
C022 C 0.3262(10) 0.2197(11) 0.8269(8) 0.093(3) Uani 1 1 d . U . . .
H022 H 0.3335 0.2254 0.8695 0.112 Uiso 1 1 calc R . . . .
C023 C 1.0269(11) 0.3842(17) 0.6753(9) 0.141(8) Uani 1 1 d . U . . .
O024 O 0.6482(11) 0.4224(16) 0.5139(8) 0.186(6) Uani 1 1 d . U . . .
C025 C 0.9325(10) 0.3829(12) 0.6567(7) 0.100(6) Uani 1 1 d . . . . .
H025 H 0.9145 0.3970 0.6182 0.120 Uiso 1 1 calc R . . . .
C026 C 0.2409(11) 0.1957(12) 0.7970(9) 0.104(3) Uani 1 1 d . U . . .
O027 O 0.7154(15) 0.5352(16) 0.4966(9) 0.194(6) Uani 1 1 d . U . . .
C028 C 0.6668(14) 0.0595(13) 0.4339(9) 0.112(6) Uani 1 1 d D . . . .
H02A H 0.6545 0.1009 0.4083 0.134 Uiso 1 1 calc R . . . .
H02B H 0.6241 0.0144 0.4190 0.134 Uiso 1 1 calc R . . . .
F029 F 0.468(2) -0.1091(11) 0.8173(9) 0.254(10) Uani 1 1 d . U . . .
F02A F 0.9780(11) -0.0069(11) 0.6548(12) 0.210(6) Uani 1 1 d . U . . .
F02B F 0.9589(14) 0.0375(13) 0.5702(11) 0.230(7) Uani 1 1 d . U . . .
F02C F 0.258(2) 0.5766(13) 0.8284(8) 0.244(9) Uani 1 1 d D U . . .
F02E F 0.2059(17) 0.5504(13) 0.7310(8) 0.240(10) Uani 1 1 d D U . . .
F02F F 0.339(2) 0.5911(13) 0.7626(13) 0.272(10) Uani 1 1 d D U . . .
C02G C 0.7180(12) 0.5385(14) 1.0470(7) 0.110(6) Uani 1 1 d D . . . .
H02C H 0.7435 0.4984 1.0701 0.132 Uiso 1 1 calc R . . . .
H02D H 0.6668 0.5610 1.0685 0.132 Uiso 1 1 calc R . . . .
C02J C 0.510(2) 0.7100(18) 0.6313(13) 0.170(11) Uani 1 1 d D U . . .
H02E H 0.5170 0.7598 0.6145 0.204 Uiso 1 1 calc R . . . .
H02F H 0.5483 0.7142 0.6697 0.204 Uiso 1 1 calc R . . . .
F02K F 0.9291(16) 0.1224(10) 0.9711(9) 0.191(7) Uani 1 1 d . . . . .
C02L C 0.1506(12) 0.1815(12) 0.8307(10) 0.120(4) Uani 1 1 d D U . . .
H02G H 0.1536 0.2154 0.8693 0.144 Uiso 1 1 calc R . . . .
H02I H 0.0955 0.1931 0.8057 0.144 Uiso 1 1 calc R . . . .
C02N C 0.7663(15) 0.0368(16) 0.4293(13) 0.158(10) Uani 1 1 d D U . . .
H02J H 0.8100 0.0809 0.4452 0.190 Uiso 1 1 calc R . . . .
H02K H 0.7785 -0.0069 0.4525 0.190 Uiso 1 1 calc R . . . .
C02O C 0.410(2) 0.6954(15) 0.6433(15) 0.172(12) Uani 1 1 d D . . . .
H02L H 0.3742 0.7378 0.6311 0.259 Uiso 1 1 calc DGR . . . .
H02M H 0.4054 0.6923 0.6863 0.259 Uiso 1 1 calc DGR . . . .
H02N H 0.3854 0.6467 0.6203 0.259 Uiso 1 1 calc GR . . . .
F02R F 0.8413(11) 0.0242(12) 0.6273(12) 0.226(7) Uani 1 1 d . U . . .
F02S F 0.3194(16) -0.0583(17) 0.7672(13) 0.282(11) Uani 1 1 d D U . . .
C02T C 0.7953(19) 0.6032(18) 1.0425(11) 0.159(11) Uani 1 1 d D . . . .
H02O H 0.8167 0.6257 1.0840 0.190 Uiso 1 1 calc R . . . .
H02P H 0.8482 0.5782 1.0247 0.190 Uiso 1 1 calc R . . . .
F02V F 0.2413(16) 0.230(2) 0.5391(14) 0.313(12) Uani 1 1 d D U . . .
C02W C 0.9766(19) 0.1931(16) 0.9853(9) 0.134(8) Uani 1 1 d D . . . .
S02X S 0.4714(6) 0.0078(4) 0.7569(3) 0.156(2) Uani 1 1 d D U . . .
O19 O 0.5725(14) -0.0187(15) 0.7589(9) 0.223(7) Uani 1 1 d D U . . .
C22 C 0.1424(19) 0.0421(16) 0.7880(13) 0.168(8) Uani 1 1 d D U . . .
H22A H 0.1988 0.0494 0.7674 0.252 Uiso 1 1 calc DGR . . . .
H22B H 0.0886 0.0491 0.7609 0.252 Uiso 1 1 calc DGR . . . .
H22C H 0.1384 -0.0101 0.7999 0.252 Uiso 1 1 calc GR . . . .
C31 C 0.1447(16) 0.0988(12) 0.8416(11) 0.141(5) Uani 1 1 d D U . . .
H31A H 0.1983 0.0898 0.8690 0.170 Uiso 1 1 calc R . . . .
H31B H 0.0883 0.0893 0.8626 0.170 Uiso 1 1 calc R . . . .
C37 C 0.2802(12) 0.1894(12) 0.4941(10) 0.180(8) Uani 1 1 d D U . . .
F20 F 0.442(2) -0.1316(11) 0.7141(10) 0.277(11) Uani 1 1 d . U . . .
C48 C 0.2721(16) 0.5456(10) 0.7735(8) 0.166(8) Uani 1 1 d D U . . .
O9 O 0.9434(9) 0.2294(11) 0.8780(7) 0.135(4) Uani 1 1 d . U . . .
O22 O 0.9833(15) 0.3334(14) 0.9547(11) 0.198(6) Uani 1 1 d . U . . .
C52 C 0.415(2) -0.0872(11) 0.7689(17) 0.206(7) Uani 1 1 d D U . . .
C59 C 0.932(2) 0.0437(15) 0.626(2) 0.202(7) Uani 1 1 d D U . . .
C54 C 0.777(3) 0.014(3) 0.3636(13) 0.235(16) Uani 1 1 d D U . . .
H54A H 0.7647 0.0579 0.3412 0.353 Uiso 1 1 calc DGR . . . .
H54B H 0.7335 -0.0295 0.3485 0.353 Uiso 1 1 calc DGR . . . .
H54C H 0.8402 -0.0010 0.3583 0.353 Uiso 1 1 calc GR . . . .
C6 C 1.1026(12) 0.4105(17) 0.6371(9) 0.167(9) Uani 1 1 d D U . . .
H6A H 1.0763 0.4435 0.6079 0.200 Uiso 1 1 calc R . . . .
H6B H 1.1513 0.4419 0.6634 0.200 Uiso 1 1 calc R . . . .
C30 C 1.078(2) 0.332(2) 0.5471(12) 0.240(16) Uani 1 1 d D U . . .
H30A H 1.0804 0.3795 0.5273 0.361 Uiso 1 1 calc DGR . . . .
H30B H 1.0155 0.3213 0.5582 0.361 Uiso 1 1 calc DGR . . . .
H30C H 1.0966 0.2891 0.5196 0.361 Uiso 1 1 calc GR . . . .
C41 C 1.1445(19) 0.344(2) 0.6037(15) 0.229(13) Uani 1 1 d D U . . .
H41A H 1.1432 0.2977 0.6257 0.275 Uiso 1 1 calc R . . . .
H41B H 1.2086 0.3566 0.5945 0.275 Uiso 1 1 calc R . . . .
C69 C 0.771(3) 0.669(2) 1.007(2) 0.26(2) Uani 1 1 d D U . . .
H69A H 0.8110 0.6705 0.9736 0.390 Uiso 1 1 calc DGR . . . .
H69B H 0.7792 0.7182 1.0331 0.390 Uiso 1 1 calc DGR . . . .
H69C H 0.7063 0.6614 0.9905 0.390 Uiso 1 1 calc GR . . . .
C62 C 0.7046(19) -0.0182(11) 0.9486(10) 0.174(5) Uani 1 1 d D U . . .
H62A H 0.7542 -0.0549 0.9476 0.209 Uiso 1 1 calc R . . . .
H62B H 0.6478 -0.0469 0.9292 0.209 Uiso 1 1 calc R . . . .
C95 C 0.688(2) 0.0050(16) 1.0149(9) 0.188(6) Uani 1 1 d D U . . .
H95A H 0.6617 0.0563 1.0199 0.226 Uiso 1 1 calc R . . . .
H95B H 0.7468 0.0076 1.0402 0.226 Uiso 1 1 calc R . . . .
C108 C 0.620(2) -0.057(2) 1.0336(14) 0.223(10) Uani 1 1 d D U . . .
H10A H 0.5641 -0.0325 1.0466 0.335 Uiso 1 1 calc DGR . . . .
H10B H 0.6489 -0.0810 1.0668 0.335 Uiso 1 1 calc DGR . . . .
H10C H 0.6031 -0.0962 0.9993 0.335 Uiso 1 1 calc GR . . . .
F1 F 0.8882(9) 0.4678(14) 0.4841(8) 0.200(8) Uani 1 1 d . U . . .
F2 F 0.7835(11) 0.4224(13) 0.4166(7) 0.190(8) Uani 1 1 d . . . . .
F7 F 0.8252(19) 0.3481(15) 0.4866(12) 0.253(11) Uani 1 1 d . . . . .
C9 C 0.8108(19) 0.418(2) 0.4693(13) 0.177(11) Uani 1 1 d 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
Ag00 Ag1 3.0861(12) . ?
Ag00 Ag2 3.1603(13) . ?
Ag00 Ag4 2.7057(13) . ?
Ag00 Ag6 2.7168(14) . ?
Ag00 Ag9 3.1133(14) . ?
Ag00 O00W 2.585(11) . ?
Ag00 C015 2.271(15) . ?
Ag00 C01C 2.240(15) . ?
Ag1 Ag2 2.9275(13) . ?
Ag1 Ag3 3.2561(13) . ?
Ag1 Ag4 2.7381(15) . ?
Ag1 Ag8 2.7615(14) . ?
Ag1 O00M 2.578(13) . ?
Ag1 C017 2.227(15) . ?
Ag1 C01V 2.185(14) . ?
Ag2 Ag3 2.9794(12) . ?
Ag2 Ag4 2.9835(13) . ?
Ag2 Ag5 2.9142(13) . ?
Ag2 Ag6 2.9774(12) . ?
Ag2 Ag7 2.9627(12) . ?
Ag2 Ag8 2.8767(15) . ?
Ag2 Ag9 2.9800(13) . ?
Ag2 Ag10 3.0138(13) . ?
Ag2 Ag11 3.0127(13) . ?
Ag2 Ag12 2.8659(16) . ?
Ag3 Ag7 2.7471(16) . ?
Ag3 Ag8 3.3139(13) . ?
Ag3 Ag10 2.7301(14) . ?
Ag3 C01M 2.220(14) . ?
Ag3 C01N 2.195(15) . ?
Ag4 Ag7 3.2490(14) . ?
Ag4 Ag12 3.2218(15) . ?
Ag4 O00Q 2.441(13) . ?
Ag4 C01C 2.129(12) . ?
Ag4 C01V 2.220(13) . ?
Ag5 Ag6 3.1756(14) . ?
Ag5 Ag8 2.8278(14) . ?
Ag5 Ag10 3.1266(13) . ?
Ag5 Ag11 2.7108(16) . ?
Ag5 O00L 2.579(11) . ?
Ag5 C00P 2.234(13) . ?
Ag5 C01U 2.269(17) . ?
Ag6 Ag8 3.2751(13) . ?
Ag6 Ag9 2.7404(16) . ?
Ag6 O011 2.558(14) . ?
Ag6 C015 2.126(14) . ?
Ag6 C01K 2.158(16) . ?
Ag7 Ag10 3.0531(14) . ?
Ag7 Ag12 2.7820(14) . ?
Ag7 O00R 2.585(14) . ?
Ag7 C01M 2.238(14) . ?
Ag7 C01O 2.275(11) . ?
Ag8 C00P 2.183(13) . ?
Ag8 C017 2.181(14) . ?
Ag9 Ag11 3.2263(16) . ?
Ag9 Ag12 2.7825(14) . ?
Ag9 C01B 2.214(14) . ?
Ag9 C01K 2.226(16) . ?
Ag9 O01X 2.559(17) . ?
Ag10 Ag11 2.7269(14) . ?
Ag10 O01A 2.532(13) . ?
Ag10 C01N 2.262(17) . ?
Ag10 C013 2.282(12) . ?
Ag11 Ag12 3.3268(16) . ?
Ag11 O00O 2.427(13) . ?
Ag11 C013 2.210(9) . ?
Ag11 C01U 2.188(15) . ?
Ag12 C01B 2.100(17) . ?
Ag12 C01O 2.138(11) . ?
S00E O00L 1.425(10) . ?
S00E O011 1.432(13) . ?
S00E O01H 1.397(16) . ?
S00E C48 1.797(16) . ?
S00F O00W 1.380(13) . ?
S00F O01G 1.431(14) . ?
S00F O01Y 1.380(16) . ?
S00F C37 1.789(16) . ?
S00G O00Q 1.465(16) . ?
S00G O00R 1.431(16) . ?
S00G O00Y 1.443(12) . ?
S00G C59 1.810(17) . ?
S00I O00M 1.404(15) . ?
S00I O024 1.253(17) . ?
S00I O027 1.61(2) . ?
S00I C9 1.836(13) . ?
N00N H00N 0.8600 . ?
N00N C00Z 1.34(2) . ?
N00N C01D 1.30(2) . ?
O00O S02X 1.445(12) . ?
C00P C00U 1.36(2) . ?
C00P C01N 1.41(2) . ?
S00S O01A 1.440(15) . ?
S00S C02W 1.795(16) . ?
S00S O9 1.382(16) . ?
S00S O22 1.46(2) . ?
N00T H00T 0.8600 . ?
N00T C018 1.36(2) . ?
N00T C01I 1.33(2) . ?
C00U H00U 0.9300 . ?
C00U N00X 1.367(18) . ?
N00V H00V 0.8600 . ?
N00V C01T 1.329(18) . ?
N00V C026 1.34(2) . ?
N00X H00X 0.8600 . ?
N00X C01L 1.324(19) . ?
C00Z H00Z 0.9300 . ?
C00Z C015 1.356(18) . ?
F012 C37 1.275(16) . ?
C014 H014 0.9300 . ?
C014 C018 1.42(2) . ?
C014 C01C 1.43(2) . ?
C015 C017 1.50(2) . ?
C017 C01F 1.43(2) . ?
C018 C028 1.46(2) . ?
C01B C01C 1.50(2) . ?
C01B C01I 1.43(2) . ?
C01D C01F 1.36(2) . ?
C01D C01Q 1.44(3) . ?
N01E H01E 0.8600 . ?
N01E C020 1.328(18) . ?
N01E C023 1.34(2) . ?
C01F H01F 0.9300 . ?
C01I H01I 0.9300 . ?
C01K C01T 1.44(2) . ?
C01K C01U 1.38(2) . ?
C01L C01P 1.37(2) . ?
C01L C02G 1.48(2) . ?
C01M C01V 1.436(19) . ?
C01M C020 1.362(18) . ?
C01N C01P 1.42(2) . ?
C01O C013 1.3900 . ?
C01O C021 1.3900 . ?
C013 C01J 1.3900 . ?
C01J H01J 0.9300 . ?
C01J C02I 1.3900 . ?
C02I N02H 1.3900 . ?
C02I C62 1.480(10) . ?
N02H H02H 0.8600 . ?
N02H C021 1.3900 . ?
C021 H021 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01A 0.9700 . ?
C01Q H01B 0.9700 . ?
C01Q C02J 1.43(3) . ?
F01R C37 1.302(16) . ?
F01S C02W 1.25(3) . ?
C01T H01T 0.9300 . ?
C01U C022 1.44(2) . ?
C01V C025 1.431(19) . ?
O01X S02X 1.403(13) . ?
F01Z C02W 1.30(3) . ?
C020 H020 0.9300 . ?
C022 H022 0.9300 . ?
C022 C026 1.36(2) . ?
C023 C025 1.38(2) . ?
C023 C6 1.50(2) . ?
C025 H025 0.9300 . ?
C026 C02L 1.55(2) . ?
C028 H02A 0.9700 . ?
C028 H02B 0.9700 . ?
C028 C02N 1.50(3) . ?
F029 C52 1.36(4) . ?
F02A C59 1.31(5) . ?
F02B C59 1.30(5) . ?
F02C C48 1.294(16) . ?
F02E C48 1.294(15) . ?
F02F C48 1.259(17) . ?
C02G H02C 0.9700 . ?
C02G H02D 0.9700 . ?
C02G C02T 1.54(3) . ?
C02J H02E 0.9700 . ?
C02J H02F 0.9700 . ?
C02J C02O 1.480(18) . ?
F02K C02W 1.35(3) . ?
C02L H02G 0.9700 . ?
C02L H02I 0.9700 . ?
C02L C31 1.462(17) . ?
C02N H02J 0.9700 . ?
C02N H02K 0.9700 . ?
C02N C54 1.473(18) . ?
C02O H02L 0.9600 . ?
C02O H02M 0.9600 . ?
C02O H02N 0.9600 . ?
F02R C59 1.32(3) . ?
F02S C52 1.476(19) . ?
C02T H02O 0.9700 . ?
C02T H02P 0.9700 . ?
C02T C69 1.492(19) . ?
F02V C37 1.310(17) . ?
S02X O19 1.533(15) . ?
S02X C52 1.830(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C31 1.436(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
F20 C52 1.44(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C41 1.465(19) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C41 1.496(19) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C95 1.504(17) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C108 1.511(18) . ?
C108 H10A 0.9600 . ?
C108 H10B 0.9600 . ?
C108 H10C 0.9600 . ?
F1 C9 1.35(4) . ?
F2 C9 1.21(3) . ?
F7 C9 1.32(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag1 Ag00 Ag2 55.88(3) . . ?
Ag1 Ag00 Ag9 112.59(4) . . ?
Ag4 Ag00 Ag1 55.96(3) . . ?
Ag4 Ag00 Ag2 60.55(3) . . ?
Ag4 Ag00 Ag6 120.86(4) . . ?
Ag4 Ag00 Ag9 90.86(4) . . ?
Ag6 Ag00 Ag1 90.85(4) . . ?
Ag6 Ag00 Ag2 60.32(3) . . ?
Ag6 Ag00 Ag9 55.57(3) . . ?
Ag9 Ag00 Ag2 56.71(3) . . ?
O00W Ag00 Ag1 158.4(3) . . ?
O00W Ag00 Ag2 136.8(3) . . ?
O00W Ag00 Ag4 142.2(3) . . ?
O00W Ag00 Ag6 85.7(3) . . ?
O00W Ag00 Ag9 82.8(3) . . ?
C015 Ag00 Ag1 68.5(3) . . ?
C015 Ag00 Ag2 84.2(3) . . ?
C015 Ag00 Ag4 124.1(3) . . ?
C015 Ag00 Ag6 49.5(3) . . ?
C015 Ag00 Ag9 105.0(3) . . ?
C015 Ag00 O00W 93.4(4) . . ?
C01C Ag00 Ag1 105.8(3) . . ?
C01C Ag00 Ag2 85.9(4) . . ?
C01C Ag00 Ag4 49.9(3) . . ?
C01C Ag00 Ag6 124.3(4) . . ?
C01C Ag00 Ag9 69.0(4) . . ?
C01C Ag00 O00W 93.6(4) . . ?
C01C Ag00 C015 170.1(5) . . ?
Ag00 Ag1 Ag3 119.95(4) . . ?
Ag2 Ag1 Ag00 63.34(3) . . ?
Ag2 Ag1 Ag3 57.31(3) . . ?
Ag4 Ag1 Ag00 54.97(3) . . ?
Ag4 Ag1 Ag2 63.45(4) . . ?
Ag4 Ag1 Ag3 89.65(4) . . ?
Ag4 Ag1 Ag8 123.67(4) . . ?
Ag8 Ag1 Ag00 93.04(3) . . ?
Ag8 Ag1 Ag2 60.67(3) . . ?
Ag8 Ag1 Ag3 66.24(3) . . ?
O00M Ag1 Ag00 86.6(3) . . ?
O00M Ag1 Ag2 148.3(4) . . ?
O00M Ag1 Ag3 147.6(3) . . ?
O00M Ag1 Ag4 91.9(5) . . ?
O00M Ag1 Ag8 135.5(4) . . ?
C017 Ag1 Ag00 70.0(4) . . ?
C017 Ag1 Ag2 90.1(4) . . ?
C017 Ag1 Ag3 116.7(4) . . ?
C017 Ag1 Ag4 124.8(4) . . ?
C017 Ag1 Ag8 50.5(4) . . ?
C017 Ag1 O00M 88.5(5) . . ?
C01V Ag1 Ag00 107.0(4) . . ?
C01V Ag1 Ag2 88.1(4) . . ?
C01V Ag1 Ag3 64.2(4) . . ?
C01V Ag1 Ag4 52.2(4) . . ?
C01V Ag1 Ag8 130.2(4) . . ?
C01V Ag1 O00M 91.7(5) . . ?
C01V Ag1 C017 177.0(5) . . ?
Ag1 Ag2 Ag00 60.78(3) . . ?
Ag1 Ag2 Ag3 66.90(3) . . ?
Ag1 Ag2 Ag4 55.18(3) . . ?
Ag1 Ag2 Ag6 89.08(4) . . ?
Ag1 Ag2 Ag7 92.79(3) . . ?
Ag1 Ag2 Ag9 121.62(4) . . ?
Ag1 Ag2 Ag10 120.50(4) . . ?
Ag1 Ag2 Ag11 169.08(5) . . ?
Ag3 Ag2 Ag00 126.86(4) . . ?
Ag3 Ag2 Ag4 90.69(3) . . ?
Ag3 Ag2 Ag9 167.83(5) . . ?
Ag3 Ag2 Ag10 54.20(3) . . ?
Ag3 Ag2 Ag11 107.98(4) . . ?
Ag4 Ag2 Ag00 52.16(3) . . ?
Ag4 Ag2 Ag10 127.27(4) . . ?
Ag4 Ag2 Ag11 135.62(5) . . ?
Ag5 Ag2 Ag00 117.14(4) . . ?
Ag5 Ag2 Ag1 115.23(5) . . ?
Ag5 Ag2 Ag3 92.39(4) . . ?
Ag5 Ag2 Ag4 167.36(5) . . ?
Ag5 Ag2 Ag6 65.22(3) . . ?
Ag5 Ag2 Ag7 125.07(4) . . ?
Ag5 Ag2 Ag9 91.18(3) . . ?
Ag5 Ag2 Ag10 63.64(3) . . ?
Ag5 Ag2 Ag11 54.40(3) . . ?
Ag6 Ag2 Ag00 52.44(3) . . ?
Ag6 Ag2 Ag3 136.91(5) . . ?
Ag6 Ag2 Ag4 104.60(4) . . ?
Ag6 Ag2 Ag9 54.77(3) . . ?
Ag6 Ag2 Ag10 128.06(4) . . ?
Ag6 Ag2 Ag11 88.89(3) . . ?
Ag7 Ag2 Ag00 117.76(4) . . ?
Ag7 Ag2 Ag3 55.07(3) . . ?
Ag7 Ag2 Ag4 66.24(3) . . ?
Ag7 Ag2 Ag6 166.75(5) . . ?
Ag7 Ag2 Ag9 113.80(5) . . ?
Ag7 Ag2 Ag10 61.43(3) . . ?
Ag7 Ag2 Ag11 91.64(4) . . ?
Ag8 Ag2 Ag00 89.34(4) . . ?
Ag8 Ag2 Ag1 56.81(3) . . ?
Ag8 Ag2 Ag3 68.90(4) . . ?
Ag8 Ag2 Ag4 111.64(4) . . ?
Ag8 Ag2 Ag5 58.46(3) . . ?
Ag8 Ag2 Ag6 68.01(3) . . ?
Ag8 Ag2 Ag7 123.58(4) . . ?
Ag8 Ag2 Ag9 122.58(4) . . ?
Ag8 Ag2 Ag10 92.35(4) . . ?
Ag8 Ag2 Ag11 112.61(4) . . ?
Ag9 Ag2 Ag00 60.85(3) . . ?
Ag9 Ag2 Ag4 88.34(4) . . ?
Ag9 Ag2 Ag10 117.86(4) . . ?
Ag9 Ag2 Ag11 65.14(3) . . ?
Ag10 Ag2 Ag00 178.28(5) . . ?
Ag11 Ag2 Ag00 125.16(4) . . ?
Ag11 Ag2 Ag10 53.81(3) . . ?
Ag12 Ag2 Ag00 88.89(4) . . ?
Ag12 Ag2 Ag1 121.75(4) . . ?
Ag12 Ag2 Ag3 111.85(4) . . ?
Ag12 Ag2 Ag4 66.81(4) . . ?
Ag12 Ag2 Ag5 122.92(4) . . ?
Ag12 Ag2 Ag6 111.21(4) . . ?
Ag12 Ag2 Ag7 56.99(3) . . ?
Ag12 Ag2 Ag8 178.16(5) . . ?
Ag12 Ag2 Ag9 56.81(3) . . ?
Ag12 Ag2 Ag10 89.42(4) . . ?
Ag12 Ag2 Ag11 68.88(4) . . ?
Ag1 Ag3 Ag8 49.70(3) . . ?
Ag2 Ag3 Ag1 55.79(3) . . ?
Ag2 Ag3 Ag8 54.08(3) . . ?
Ag7 Ag3 Ag1 90.14(4) . . ?
Ag7 Ag3 Ag2 62.15(3) . . ?
Ag7 Ag3 Ag8 115.90(4) . . ?
Ag10 Ag3 Ag1 118.76(4) . . ?
Ag10 Ag3 Ag2 63.55(3) . . ?
Ag10 Ag3 Ag7 67.75(4) . . ?
Ag10 Ag3 Ag8 88.84(3) . . ?
C01M Ag3 Ag1 66.8(3) . . ?
C01M Ag3 Ag2 87.6(3) . . ?
C01M Ag3 Ag7 52.2(4) . . ?
C01M Ag3 Ag8 116.2(3) . . ?
C01M Ag3 Ag10 120.0(4) . . ?
C01N Ag3 Ag1 113.8(4) . . ?
C01N Ag3 Ag2 87.3(4) . . ?
C01N Ag3 Ag7 121.0(4) . . ?
C01N Ag3 Ag8 64.1(4) . . ?
C01N Ag3 Ag10 53.3(4) . . ?
C01N Ag3 C01M 173.1(5) . . ?
Ag00 Ag4 Ag1 69.06(4) . . ?
Ag00 Ag4 Ag2 67.28(3) . . ?
Ag00 Ag4 Ag7 123.13(4) . . ?
Ag00 Ag4 Ag12 90.49(4) . . ?
Ag1 Ag4 Ag2 61.37(3) . . ?
Ag1 Ag4 Ag7 90.45(4) . . ?
Ag1 Ag4 Ag12 116.01(4) . . ?
Ag2 Ag4 Ag7 56.57(3) . . ?
Ag2 Ag4 Ag12 54.85(3) . . ?
Ag12 Ag4 Ag7 50.92(3) . . ?
O00Q Ag4 Ag00 148.9(3) . . ?
O00Q Ag4 Ag1 137.5(4) . . ?
O00Q Ag4 Ag2 134.1(4) . . ?
O00Q Ag4 Ag7 79.3(3) . . ?
O00Q Ag4 Ag12 89.0(4) . . ?
C01C Ag4 Ag00 53.6(4) . . ?
C01C Ag4 Ag1 122.7(4) . . ?
C01C Ag4 Ag2 92.5(4) . . ?
C01C Ag4 Ag7 117.8(4) . . ?
C01C Ag4 Ag12 66.9(4) . . ?
C01C Ag4 O00Q 98.2(5) . . ?
C01C Ag4 C01V 173.2(6) . . ?
C01V Ag4 Ag00 119.9(4) . . ?
C01V Ag4 Ag1 51.0(4) . . ?
C01V Ag4 Ag2 86.1(3) . . ?
C01V Ag4 Ag7 66.9(4) . . ?
C01V Ag4 Ag12 117.2(4) . . ?
C01V Ag4 O00Q 87.5(5) . . ?
Ag2 Ag5 Ag6 58.35(3) . . ?
Ag2 Ag5 Ag10 59.73(3) . . ?
Ag8 Ag5 Ag2 60.11(3) . . ?
Ag8 Ag5 Ag6 65.83(3) . . ?
Ag8 Ag5 Ag10 90.97(3) . . ?
Ag10 Ag5 Ag6 117.44(4) . . ?
Ag11 Ag5 Ag2 64.65(4) . . ?
Ag11 Ag5 Ag6 90.53(4) . . ?
Ag11 Ag5 Ag8 124.45(5) . . ?
Ag11 Ag5 Ag10 55.14(4) . . ?
O00L Ag5 Ag2 129.6(3) . . ?
O00L Ag5 Ag6 80.2(3) . . ?
O00L Ag5 Ag8 78.2(3) . . ?
O00L Ag5 Ag10 153.6(2) . . ?
O00L Ag5 Ag11 149.3(3) . . ?
C00P Ag5 Ag2 85.7(4) . . ?
C00P Ag5 Ag6 115.2(3) . . ?
C00P Ag5 Ag8 49.4(3) . . ?
C00P Ag5 Ag10 67.3(4) . . ?
C00P Ag5 Ag11 122.4(4) . . ?
C00P Ag5 O00L 87.7(4) . . ?
C00P Ag5 C01U 173.5(5) . . ?
C01U Ag5 Ag2 89.7(4) . . ?
C01U Ag5 Ag6 65.8(4) . . ?
C01U Ag5 Ag8 131.3(4) . . ?
C01U Ag5 Ag10 106.3(4) . . ?
C01U Ag5 Ag11 51.2(4) . . ?
C01U Ag5 O00L 98.8(5) . . ?
Ag00 Ag6 Ag2 67.24(3) . . ?
Ag00 Ag6 Ag5 123.07(4) . . ?
Ag00 Ag6 Ag8 89.83(3) . . ?
Ag00 Ag6 Ag9 69.57(4) . . ?
Ag2 Ag6 Ag5 56.43(3) . . ?
Ag2 Ag6 Ag8 54.53(3) . . ?
Ag5 Ag6 Ag8 51.97(3) . . ?
Ag9 Ag6 Ag2 62.66(3) . . ?
Ag9 Ag6 Ag5 90.45(4) . . ?
Ag9 Ag6 Ag8 117.01(4) . . ?
O011 Ag6 Ag00 142.3(3) . . ?
O011 Ag6 Ag2 134.8(3) . . ?
O011 Ag6 Ag5 82.7(3) . . ?
O011 Ag6 Ag8 86.4(3) . . ?
O011 Ag6 Ag9 143.5(4) . . ?
C015 Ag6 Ag00 54.3(4) . . ?
C015 Ag6 Ag2 91.4(3) . . ?
C015 Ag6 Ag5 116.6(4) . . ?
C015 Ag6 Ag8 64.7(4) . . ?
C015 Ag6 Ag9 123.8(4) . . ?
C015 Ag6 O011 90.8(5) . . ?
C015 Ag6 C01K 175.9(6) . . ?
C01K Ag6 Ag00 121.9(4) . . ?
C01K Ag6 Ag2 87.9(4) . . ?
C01K Ag6 Ag5 66.3(4) . . ?
C01K Ag6 Ag8 117.9(4) . . ?
C01K Ag6 Ag9 52.4(4) . . ?
C01K Ag6 O011 92.6(6) . . ?
Ag2 Ag7 Ag4 57.19(3) . . ?
Ag2 Ag7 Ag10 60.11(3) . . ?
Ag3 Ag7 Ag2 62.77(3) . . ?
Ag3 Ag7 Ag4 89.64(4) . . ?
Ag3 Ag7 Ag10 55.86(3) . . ?
Ag3 Ag7 Ag12 122.26(4) . . ?
Ag10 Ag7 Ag4 116.97(4) . . ?
Ag12 Ag7 Ag2 59.75(3) . . ?
Ag12 Ag7 Ag4 64.03(3) . . ?
Ag12 Ag7 Ag10 90.20(4) . . ?
O00R Ag7 Ag2 133.3(4) . . ?
O00R Ag7 Ag3 144.6(3) . . ?
O00R Ag7 Ag4 81.5(4) . . ?
O00R Ag7 Ag10 155.9(3) . . ?
O00R Ag7 Ag12 84.3(4) . . ?
C01M Ag7 Ag2 87.7(3) . . ?
C01M Ag7 Ag3 51.7(4) . . ?
C01M Ag7 Ag4 65.0(3) . . ?
C01M Ag7 Ag10 107.5(4) . . ?
C01M Ag7 Ag12 128.7(3) . . ?
C01M Ag7 O00R 94.1(5) . . ?
C01M Ag7 C01O 173.5(4) . . ?
C01O Ag7 Ag2 86.1(3) . . ?
C01O Ag7 Ag3 123.3(3) . . ?
C01O Ag7 Ag4 112.8(3) . . ?
C01O Ag7 Ag10 67.7(3) . . ?
C01O Ag7 Ag12 48.8(3) . . ?
C01O Ag7 O00R 91.5(4) . . ?
Ag1 Ag8 Ag2 62.52(3) . . ?
Ag1 Ag8 Ag3 64.06(3) . . ?
Ag1 Ag8 Ag5 123.91(5) . . ?
Ag1 Ag8 Ag6 86.20(4) . . ?
Ag2 Ag8 Ag3 57.01(3) . . ?
Ag2 Ag8 Ag6 57.46(3) . . ?
Ag5 Ag8 Ag2 61.44(3) . . ?
Ag5 Ag8 Ag3 87.29(4) . . ?
Ag5 Ag8 Ag6 62.20(3) . . ?
Ag6 Ag8 Ag3 114.47(4) . . ?
C00P Ag8 Ag1 128.4(4) . . ?
C00P Ag8 Ag2 87.6(4) . . ?
C00P Ag8 Ag3 64.4(4) . . ?
C00P Ag8 Ag5 51.0(3) . . ?
C00P Ag8 Ag6 113.2(3) . . ?
C017 Ag8 Ag1 52.0(4) . . ?
C017 Ag8 Ag2 92.4(4) . . ?
C017 Ag8 Ag3 116.0(4) . . ?
C017 Ag8 Ag5 128.6(4) . . ?
C017 Ag8 Ag6 66.4(4) . . ?
C017 Ag8 C00P 179.5(5) . . ?
Ag00 Ag9 Ag11 119.62(4) . . ?
Ag2 Ag9 Ag00 62.44(3) . . ?
Ag2 Ag9 Ag11 57.92(3) . . ?
Ag6 Ag9 Ag00 54.86(3) . . ?
Ag6 Ag9 Ag2 62.56(3) . . ?
Ag6 Ag9 Ag11 88.94(4) . . ?
Ag6 Ag9 Ag12 121.64(5) . . ?
Ag12 Ag9 Ag00 91.37(4) . . ?
Ag12 Ag9 Ag2 59.53(3) . . ?
Ag12 Ag9 Ag11 66.76(4) . . ?
C01B Ag9 Ag00 68.5(4) . . ?
C01B Ag9 Ag2 86.5(4) . . ?
C01B Ag9 Ag6 122.9(4) . . ?
C01B Ag9 Ag11 114.8(4) . . ?
C01B Ag9 Ag12 48.1(4) . . ?
C01B Ag9 C01K 172.2(6) . . ?
C01B Ag9 O01X 94.1(6) . . ?
C01K Ag9 Ag00 104.9(4) . . ?
C01K Ag9 Ag2 86.6(4) . . ?
C01K Ag9 Ag6 50.2(4) . . ?
C01K Ag9 Ag11 64.1(4) . . ?
C01K Ag9 Ag12 130.0(4) . . ?
C01K Ag9 O01X 93.1(6) . . ?
O01X Ag9 Ag00 159.0(3) . . ?
O01X Ag9 Ag2 130.6(4) . . ?
O01X Ag9 Ag6 142.8(4) . . ?
O01X Ag9 Ag11 77.8(3) . . ?
O01X Ag9 Ag12 84.9(4) . . ?
Ag2 Ag10 Ag5 56.63(3) . . ?
Ag2 Ag10 Ag7 58.46(3) . . ?
Ag3 Ag10 Ag2 62.26(3) . . ?
Ag3 Ag10 Ag5 92.90(4) . . ?
Ag3 Ag10 Ag7 56.39(3) . . ?
Ag7 Ag10 Ag5 115.09(4) . . ?
Ag11 Ag10 Ag2 63.08(3) . . ?
Ag11 Ag10 Ag3 125.31(5) . . ?
Ag11 Ag10 Ag5 54.66(3) . . ?
Ag11 Ag10 Ag7 95.54(4) . . ?
O01A Ag10 Ag2 140.3(3) . . ?
O01A Ag10 Ag3 90.3(3) . . ?
O01A Ag10 Ag5 160.2(4) . . ?
O01A Ag10 Ag7 82.8(3) . . ?
O01A Ag10 Ag11 135.8(4) . . ?
C01N Ag10 Ag2 85.3(4) . . ?
C01N Ag10 Ag3 51.1(4) . . ?
C01N Ag10 Ag5 67.8(3) . . ?
C01N Ag10 Ag7 107.4(4) . . ?
C01N Ag10 Ag11 122.5(3) . . ?
C01N Ag10 O01A 99.7(5) . . ?
C01N Ag10 C013 171.6(5) . . ?
C013 Ag10 Ag2 86.5(3) . . ?
C013 Ag10 Ag3 125.6(3) . . ?
C013 Ag10 Ag5 106.0(3) . . ?
C013 Ag10 Ag7 69.5(2) . . ?
C013 Ag10 Ag11 51.4(3) . . ?
C013 Ag10 O01A 87.8(5) . . ?
Ag2 Ag11 Ag9 56.94(3) . . ?
Ag2 Ag11 Ag12 53.47(3) . . ?
Ag5 Ag11 Ag2 60.94(4) . . ?
Ag5 Ag11 Ag9 89.92(4) . . ?
Ag5 Ag11 Ag10 70.20(4) . . ?
Ag5 Ag11 Ag12 114.11(4) . . ?
Ag9 Ag11 Ag12 50.22(3) . . ?
Ag10 Ag11 Ag2 63.12(3) . . ?
Ag10 Ag11 Ag9 118.93(4) . . ?
Ag10 Ag11 Ag12 85.63(4) . . ?
O00O Ag11 Ag2 137.9(3) . . ?
O00O Ag11 Ag5 141.8(3) . . ?
O00O Ag11 Ag9 84.1(3) . . ?
O00O Ag11 Ag10 143.9(3) . . ?
O00O Ag11 Ag12 90.6(3) . . ?
C013 Ag11 Ag2 87.8(3) . . ?
C013 Ag11 Ag5 123.8(3) . . ?
C013 Ag11 Ag9 111.6(3) . . ?
C013 Ag11 Ag10 53.8(3) . . ?
C013 Ag11 Ag12 61.5(3) . . ?
C013 Ag11 O00O 93.2(5) . . ?
C01U Ag11 Ag2 88.7(4) . . ?
C01U Ag11 Ag5 53.9(5) . . ?
C01U Ag11 Ag9 66.5(4) . . ?
C01U Ag11 Ag10 124.1(5) . . ?
C01U Ag11 Ag12 116.3(4) . . ?
C01U Ag11 O00O 89.6(6) . . ?
C01U Ag11 C013 176.5(5) . . ?
Ag2 Ag12 Ag4 58.34(3) . . ?
Ag2 Ag12 Ag11 57.65(3) . . ?
Ag4 Ag12 Ag11 115.94(4) . . ?
Ag7 Ag12 Ag2 63.26(4) . . ?
Ag7 Ag12 Ag4 65.04(3) . . ?
Ag7 Ag12 Ag9 126.92(5) . . ?
Ag7 Ag12 Ag11 88.63(4) . . ?
Ag9 Ag12 Ag2 63.66(4) . . ?
Ag9 Ag12 Ag4 87.27(4) . . ?
Ag9 Ag12 Ag11 63.01(3) . . ?
C01B Ag12 Ag2 91.7(4) . . ?
C01B Ag12 Ag4 65.0(4) . . ?
C01B Ag12 Ag7 130.0(4) . . ?
C01B Ag12 Ag9 51.7(4) . . ?
C01B Ag12 Ag11 114.7(4) . . ?
C01B Ag12 C01O 176.6(5) . . ?
C01O Ag12 Ag2 91.2(3) . . ?
C01O Ag12 Ag4 118.2(3) . . ?
C01O Ag12 Ag7 53.1(3) . . ?
C01O Ag12 Ag9 128.5(3) . . ?
C01O Ag12 Ag11 65.5(3) . . ?
O00L S00E O011 118.1(7) . . ?
O00L S00E C48 105.7(8) . . ?
O011 S00E C48 106.1(9) . . ?
O01H S00E O00L 112.1(9) . . ?
O01H S00E O011 112.5(10) . . ?
O01H S00E C48 100.4(12) . . ?
O00W S00F O01G 122.5(8) . . ?
O00W S00F O01Y 110.9(9) . . ?
O00W S00F C37 110.0(8) . . ?
O01G S00F C37 102.5(9) . . ?
O01Y S00F O01G 106.8(12) . . ?
O01Y S00F C37 102.1(10) . . ?
O00Q S00G C59 103.0(16) . . ?
O00R S00G O00Q 116.0(8) . . ?
O00R S00G O00Y 112.1(9) . . ?
O00R S00G C59 101.8(18) . . ?
O00Y S00G O00Q 114.8(9) . . ?
O00Y S00G C59 107.3(12) . . ?
O00M S00I O027 110.1(13) . . ?
O00M S00I C9 112.0(13) . . ?
O024 S00I O00M 124.5(10) . . ?
O024 S00I O027 99.3(14) . . ?
O024 S00I C9 112.0(15) . . ?
O027 S00I C9 93.5(14) . . ?
S00E O00L Ag5 123.9(7) . . ?
S00I O00M Ag1 129.1(8) . . ?
C00Z N00N H00N 117.3 . . ?
C01D N00N H00N 117.3 . . ?
C01D N00N C00Z 125.4(13) . . ?
S02X O00O Ag11 116.7(7) . . ?
Ag8 C00P Ag5 79.6(4) . . ?
C00U C00P Ag5 108.9(9) . . ?
C00U C00P Ag8 114.1(10) . . ?
C00U C00P C01N 118.2(13) . . ?
C01N C00P Ag5 114.0(10) . . ?
C01N C00P Ag8 115.7(10) . . ?
S00G O00Q Ag4 135.0(8) . . ?
S00G O00R Ag7 125.2(9) . . ?
O01A S00S C02W 102.9(11) . . ?
O01A S00S O22 117.2(13) . . ?
O9 S00S O01A 116.5(9) . . ?
O9 S00S C02W 104.6(11) . . ?
O9 S00S O22 110.0(13) . . ?
O22 S00S C02W 103.6(14) . . ?
C018 N00T H00T 117.4 . . ?
C01I N00T H00T 117.4 . . ?
C01I N00T C018 125.2(15) . . ?
C00P C00U H00U 119.2 . . ?
C00P C00U N00X 121.6(13) . . ?
N00X C00U H00U 119.2 . . ?
C01T N00V H00V 119.4 . . ?
C01T N00V C026 121.2(13) . . ?
C026 N00V H00V 119.4 . . ?
S00F O00W Ag00 126.0(7) . . ?
C00U N00X H00X 118.7 . . ?
C01L N00X C00U 122.7(14) . . ?
C01L N00X H00X 118.7 . . ?
N00N C00Z H00Z 117.9 . . ?
N00N C00Z C015 124.2(13) . . ?
C015 C00Z H00Z 117.9 . . ?
S00E O011 Ag6 125.1(7) . . ?
C018 C014 H014 118.9 . . ?
C018 C014 C01C 122.1(16) . . ?
C01C C014 H014 118.9 . . ?
Ag6 C015 Ag00 76.2(5) . . ?
C00Z C015 Ag00 113.9(11) . . ?
C00Z C015 Ag6 118.7(9) . . ?
C00Z C015 C017 113.5(13) . . ?
C017 C015 Ag00 110.5(9) . . ?
C017 C015 Ag6 118.0(9) . . ?
Ag8 C017 Ag1 77.6(5) . . ?
C015 C017 Ag1 110.6(10) . . ?
C015 C017 Ag8 110.6(9) . . ?
C01F C017 Ag1 115.4(10) . . ?
C01F C017 Ag8 118.9(11) . . ?
C01F C017 C015 117.3(13) . . ?
N00T C018 C014 116.8(16) . . ?
N00T C018 C028 119.8(16) . . ?
C014 C018 C028 123.2(18) . . ?
S00S O01A Ag10 126.2(8) . . ?
Ag12 C01B Ag9 80.3(6) . . ?
C01C C01B Ag9 112.6(10) . . ?
C01C C01B Ag12 117.1(9) . . ?
C01I C01B Ag9 112.6(10) . . ?
C01I C01B Ag12 115.3(12) . . ?
C01I C01B C01C 114.4(14) . . ?
Ag4 C01C Ag00 76.5(5) . . ?
C014 C01C Ag00 113.8(11) . . ?
C014 C01C Ag4 120.2(10) . . ?
C014 C01C C01B 118.3(13) . . ?
C01B C01C Ag00 109.7(9) . . ?
C01B C01C Ag4 110.9(10) . . ?
N00N C01D C01F 116.8(15) . . ?
N00N C01D C01Q 119.2(16) . . ?
C01F C01D C01Q 124.0(16) . . ?
C020 N01E H01E 118.4 . . ?
C020 N01E C023 123.2(12) . . ?
C023 N01E H01E 118.4 . . ?
C017 C01F H01F 118.7 . . ?
C01D C01F C017 122.5(14) . . ?
C01D C01F H01F 118.7 . . ?
N00T C01I C01B 123.2(15) . . ?
N00T C01I H01I 118.4 . . ?
C01B C01I H01I 118.4 . . ?
Ag6 C01K Ag9 77.4(5) . . ?
C01T C01K Ag6 112.0(11) . . ?
C01T C01K Ag9 111.9(12) . . ?
C01U C01K Ag6 117.6(12) . . ?
C01U C01K Ag9 116.0(11) . . ?
C01U C01K C01T 116.1(13) . . ?
N00X C01L C01P 118.4(13) . . ?
N00X C01L C02G 118.8(15) . . ?
C01P C01L C02G 122.8(14) . . ?
Ag3 C01M Ag7 76.1(4) . . ?
C01V C01M Ag3 110.3(9) . . ?
C01V C01M Ag7 115.4(9) . . ?
C020 C01M Ag3 117.3(10) . . ?
C020 C01M Ag7 114.4(10) . . ?
C020 C01M C01V 116.9(12) . . ?
Ag3 C01N Ag10 75.5(5) . . ?
C00P C01N Ag3 115.6(11) . . ?
C00P C01N Ag10 110.8(9) . . ?
C00P C01N C01P 117.6(15) . . ?
C01P C01N Ag3 116.7(9) . . ?
C01P C01N Ag10 112.9(11) . . ?
Ag12 C01O Ag7 78.1(3) . . ?
C013 C01O Ag7 113.7(6) . . ?
C013 C01O Ag12 114.2(6) . . ?
C013 C01O C021 120.0 . . ?
C021 C01O Ag7 109.2(5) . . ?
C021 C01O Ag12 114.1(6) . . ?
Ag11 C013 Ag10 74.7(3) . . ?
C01O C013 Ag10 109.1(5) . . ?
C01O C013 Ag11 118.5(6) . . ?
C01O C013 C01J 120.0 . . ?
C01J C013 Ag10 112.5(6) . . ?
C01J C013 Ag11 112.8(5) . . ?
C013 C01J H01J 120.0 . . ?
C02I C01J C013 120.0 . . ?
C02I C01J H01J 120.0 . . ?
C01J C02I C62 120.1(8) . . ?
N02H C02I C01J 120.0 . . ?
N02H C02I C62 116.0(8) . . ?
C02I N02H H02H 120.0 . . ?
C02I N02H C021 120.0 . . ?
C021 N02H H02H 120.0 . . ?
C01O C021 H021 120.0 . . ?
N02H C021 C01O 120.0 . . ?
N02H C021 H021 120.0 . . ?
C01L C01P C01N 121.6(14) . . ?
C01L C01P H01P 119.2 . . ?
C01N C01P H01P 119.2 . . ?
C01D C01Q H01A 108.6 . . ?
C01D C01Q H01B 108.6 . . ?
H01A C01Q H01B 107.6 . . ?
C02J C01Q C01D 115(2) . . ?
C02J C01Q H01A 108.6 . . ?
C02J C01Q H01B 108.6 . . ?
N00V C01T C01K 122.5(15) . . ?
N00V C01T H01T 118.7 . . ?
C01K C01T H01T 118.7 . . ?
Ag11 C01U Ag5 74.9(5) . . ?
C01K C01U Ag5 110.3(11) . . ?
C01K C01U Ag11 113.3(11) . . ?
C01K C01U C022 119.6(13) . . ?
C022 C01U Ag5 115.6(12) . . ?
C022 C01U Ag11 114.9(11) . . ?
Ag1 C01V Ag4 76.8(4) . . ?
C01M C01V Ag1 118.6(9) . . ?
C01M C01V Ag4 112.4(10) . . ?
C025 C01V Ag1 115.7(11) . . ?
C025 C01V Ag4 108.8(10) . . ?
C025 C01V C01M 117.0(11) . . ?
S02X O01X Ag9 122.5(10) . . ?
N01E C020 C01M 123.3(13) . . ?
N01E C020 H020 118.4 . . ?
C01M C020 H020 118.4 . . ?
C01U C022 H022 120.2 . . ?
C026 C022 C01U 119.5(16) . . ?
C026 C022 H022 120.2 . . ?
N01E C023 C025 117.4(14) . . ?
N01E C023 C6 119.3(14) . . ?
C025 C023 C6 122.8(16) . . ?
C01V C025 H025 119.1 . . ?
C023 C025 C01V 121.7(13) . . ?
C023 C025 H025 119.1 . . ?
N00V C026 C022 121.0(14) . . ?
N00V C026 C02L 115.3(15) . . ?
C022 C026 C02L 123.3(17) . . ?
C018 C028 H02A 109.4 . . ?
C018 C028 H02B 109.4 . . ?
C018 C028 C02N 111.0(18) . . ?
H02A C028 H02B 108.0 . . ?
C02N C028 H02A 109.4 . . ?
C02N C028 H02B 109.4 . . ?
C01L C02G H02C 109.6 . . ?
C01L C02G H02D 109.6 . . ?
C01L C02G C02T 110.2(15) . . ?
H02C C02G H02D 108.1 . . ?
C02T C02G H02C 109.6 . . ?
C02T C02G H02D 109.6 . . ?
C01Q C02J H02E 109.1 . . ?
C01Q C02J H02F 109.1 . . ?
C01Q C02J C02O 113(3) . . ?
H02E C02J H02F 107.8 . . ?
C02O C02J H02E 109.1 . . ?
C02O C02J H02F 109.1 . . ?
C026 C02L H02G 110.2 . . ?
C026 C02L H02I 110.2 . . ?
H02G C02L H02I 108.5 . . ?
C31 C02L C026 107.8(17) . . ?
C31 C02L H02G 110.2 . . ?
C31 C02L H02I 110.2 . . ?
C028 C02N H02J 110.4 . . ?
C028 C02N H02K 110.4 . . ?
H02J C02N H02K 108.6 . . ?
C54 C02N C028 106(3) . . ?
C54 C02N H02J 110.4 . . ?
C54 C02N H02K 110.4 . . ?
C02J C02O H02L 109.5 . . ?
C02J C02O H02M 109.5 . . ?
C02J C02O H02N 109.5 . . ?
H02L C02O H02M 109.5 . . ?
H02L C02O H02N 109.5 . . ?
H02M C02O H02N 109.5 . . ?
C02G C02T H02O 107.9 . . ?
C02G C02T H02P 107.9 . . ?
H02O C02T H02P 107.2 . . ?
C69 C02T C02G 118(3) . . ?
C69 C02T H02O 107.9 . . ?
C69 C02T H02P 107.9 . . ?
F01S C02W S00S 113.5(16) . . ?
F01S C02W F01Z 111(2) . . ?
F01S C02W F02K 106(2) . . ?
F01Z C02W S00S 109.1(17) . . ?
F01Z C02W F02K 109(2) . . ?
F02K C02W S00S 108.0(17) . . ?
O00O S02X O19 108.6(9) . . ?
O00O S02X C52 104.0(12) . . ?
O01X S02X O00O 118.7(9) . . ?
O01X S02X O19 110.5(10) . . ?
O01X S02X C52 116.2(15) . . ?
O19 S02X C52 96.2(15) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 C22 H22A 109.5 . . ?
C31 C22 H22B 109.5 . . ?
C31 C22 H22C 109.5 . . ?
C02L C31 H31A 108.3 . . ?
C02L C31 H31B 108.3 . . ?
C22 C31 C02L 116(2) . . ?
C22 C31 H31A 108.3 . . ?
C22 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
F012 C37 S00F 113.2(13) . . ?
F012 C37 F01R 110(2) . . ?
F012 C37 F02V 100(2) . . ?
F01R C37 S00F 111.5(12) . . ?
F01R C37 F02V 115(3) . . ?
F02V C37 S00F 107.3(13) . . ?
F02C C48 S00E 109.5(14) . . ?
F02E C48 S00E 111.7(14) . . ?
F02E C48 F02C 117(2) . . ?
F02F C48 S00E 112.6(16) . . ?
F02F C48 F02C 99(2) . . ?
F02F C48 F02E 106(2) . . ?
F029 C52 F02S 129(3) . . ?
F029 C52 S02X 103.7(19) . . ?
F029 C52 F20 108(3) . . ?
F02S C52 S02X 94.0(12) . . ?
F20 C52 F02S 117(3) . . ?
F20 C52 S02X 97.3(17) . . ?
F02A C59 S00G 111(2) . . ?
F02A C59 F02R 107(3) . . ?
F02B C59 S00G 109(3) . . ?
F02B C59 F02A 107(2) . . ?
F02B C59 F02R 112(3) . . ?
F02R C59 S00G 110.9(18) . . ?
C02N C54 H54A 109.5 . . ?
C02N C54 H54B 109.5 . . ?
C02N C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C023 C6 H6A 109.3 . . ?
C023 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C41 C6 C023 112(3) . . ?
C41 C6 H6A 109.3 . . ?
C41 C6 H6B 109.3 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C41 C30 H30A 109.5 . . ?
C41 C30 H30B 109.5 . . ?
C41 C30 H30C 109.5 . . ?
C6 C41 C30 99.0(14) . . ?
C6 C41 H41A 112.0 . . ?
C6 C41 H41B 112.0 . . ?
C30 C41 H41A 112.0 . . ?
C30 C41 H41B 112.0 . . ?
H41A C41 H41B 109.6 . . ?
C02T C69 H69A 109.5 . . ?
C02T C69 H69B 109.5 . . ?
C02T C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C02I C62 H62A 107.5 . . ?
C02I C62 H62B 107.5 . . ?
C02I C62 C95 119.4(16) . . ?
H62A C62 H62B 107.0 . . ?
C95 C62 H62A 107.5 . . ?
C95 C62 H62B 107.5 . . ?
C62 C95 H95A 110.2 . . ?
C62 C95 H95B 110.2 . . ?
C62 C95 C108 107.5(17) . . ?
H95A C95 H95B 108.5 . . ?
C108 C95 H95A 110.2 . . ?
C108 C95 H95B 110.2 . . ?
C95 C108 H10A 109.5 . . ?
C95 C108 H10B 109.5 . . ?
C95 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
F1 C9 S00I 102.9(19) . . ?
F2 C9 S00I 115(2) . . ?
F2 C9 F1 109(2) . . ?
F2 C9 F7 119(3) . . ?
F7 C9 S00I 99.8(18) . . ?
F7 C9 F1 111(3) . . ?

_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 -0.803 -0.411 0.000 1725.2 261.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.575
_oxdiff_exptl_absorpt_empirical_full_min 0.280

