# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Et2O
_database_code_depnum_ccdc_archive 'CCDC 2310151'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 Ag F5 O3'
_chemical_formula_sum            'C11 H10 Ag F5 O3'
_chemical_formula_weight         393.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H20 Ag2 F10 O6'
_chemical_oxdiff_usercomment     'Et2O evap'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.4941(2)
_cell_length_b                   9.8998(3)
_cell_length_c                   12.7267(5)
_cell_angle_alpha                82.824(3)
_cell_angle_beta                 80.970(3)
_cell_angle_gamma                75.189(3)
_cell_volume                     658.31(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7104
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      75.1980
_cell_measurement_theta_min      4.6230
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.247
_exptl_absorpt_coefficient_mu    12.942
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -1 -1 0.0740
0 0 -8 0.0281
0 0 8 0.0341
0 -6 -1 0.0058
0 6 1 0.0028
4 2 3 0.0699

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.009
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.5613 -1.3224 -1.3636 -0.9942 0.0246 0.1050
0.0681 0.0118 -8.1025 0.1110 -0.0057 0.9938
-0.0681 -0.0118 8.1025 -0.1110 0.0057 -0.9938
-0.1786 -6.2864 -0.6736 0.0251 0.9996 -0.0091
0.1786 6.2864 0.6736 -0.0251 -0.9996 0.0091
4.0000 2.0043 3.0055 1.0943 -0.1097 -0.2911

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19770
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         5.578
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -13.00   0.50    0.50    --  -87.61  57.00 150.00   82
  2  ω    -54.00 -13.00   0.50    0.50    --  -87.61  57.00  60.00   82
  3  ω   -112.00 -20.00   0.50    0.50    --  -87.61  77.00  90.00  184
  4  ω   -112.00 -20.00   0.50    0.50    --  -87.61  77.00 -60.00  184
  5  ω    -54.00 -13.00   0.50    0.50    --  -87.61  57.00 -30.00   82
  6  ω    -27.00  26.00   0.50    0.15    --  -51.51  38.00 -90.00  106
  7  ω     16.00  42.00   0.50    0.15    --   46.00  87.00  29.23   52
  8  ω    -35.00  -4.00   0.50    0.15    --   10.00 113.00 -17.94   62
  9  ω     15.00  42.00   0.50    0.15    --   46.00  89.00-110.02   54
 10  ω     80.00 173.00   0.50    0.50    --  102.08 125.00  30.00  186
 11  ω     78.00 169.00   0.50    0.50    --  102.08  77.00-120.00  182
 12  ω     88.00 176.00   0.50    0.50    --  102.08  38.00 -60.00  176
 13  ω     85.00 176.00   0.50    0.50    --  102.08  57.00 -60.00  182
 14  ω     88.00 176.00   0.50    0.50    --  102.08  38.00  30.00  176
 15  ω     36.00 176.00   0.50    0.50    --  102.08   7.00 -94.00  280
 16  ω     16.00 126.00   0.50    0.15    --   51.89   7.00 -94.00  220
 17  ω     78.00 169.00   0.50    0.50    --  102.08  77.00-150.00  182
 18  ω     28.00  79.00   0.50    0.50    --  102.08 -57.00-150.00  102
 19  ω     28.00  79.00   0.50    0.50    --  102.08 -57.00-120.00  102
 20  ω     25.00  52.00   0.50    0.50    --  102.08 -38.00 -90.00   54
 21  ω     25.00  52.00   0.50    0.50    --  102.08 -38.00 -60.00   54
 22  ω     28.00  79.00   0.50    0.50    --  102.08 -57.00   0.00  102
 23  ω     28.00  79.00   0.50    0.50    --  102.08 -57.00  30.00  102
 24  ω     25.00  52.00   0.50    0.50    --  102.08 -38.00  90.00   54
 25  ω     28.00  79.00   0.50    0.50    --  102.08 -57.00 120.00  102
 26  ω     25.00  52.00   0.50    0.50    --  102.08 -38.00   0.00   54
 27  ω    -22.00   9.00   0.50    0.15    --   51.89  -7.00  89.00   62
 28  ω     25.00  52.00   0.50    0.50    --  102.08 -38.00 -30.00   54
 29  ω     25.00  52.00   0.50    0.50    --  102.08 -38.00-180.00   54
 30  ω     25.00  52.00   0.50    0.50    --  102.08 -38.00-150.00   54
 31  ω     35.00 106.00   0.50    0.50    --  102.08 -99.00 -30.00  142
 32  ω     35.00 106.00   0.50    0.50    --  102.08 -99.00-120.00  142
 33  ω     32.00 111.00   0.50    0.50    --  102.08-125.00-120.00  158
 34  ω     35.00 106.00   0.50    0.50    --  102.08 -99.00   0.00  142
 35  ω     32.00 111.00   0.50    0.50    --  102.08-125.00   0.00  158
 36  ω     35.00 106.00   0.50    0.50    --  102.08 -99.00  30.00  142
 37  ω     35.00 106.00   0.50    0.50    --  102.08 -99.00  60.00  142
 38  ω     35.00 106.00   0.50    0.50    --  102.08 -99.00 150.00  142
 39  ω     32.00 111.00   0.50    0.50    --  102.08-125.00 150.00  158
 40  ω   -119.00 -27.00   0.50    0.15    --  -51.51 -77.00  90.00  184
 41  ω   -159.00 -68.00   0.50    0.50    --  -90.00 -73.00 110.74  182
 42  ω   -155.00 -63.00   0.50    0.50    --  -87.61 -77.00  90.00  184
 43  ω   -136.00 -46.00   0.50    0.15    --  -66.00 -70.00  39.82  180
 44  ω   -138.00 -46.00   0.50    0.15    --  -70.00 -76.00 -16.78  184
 45  ω   -160.00 -70.00   0.50    0.50    --  -90.00 -70.00 -44.83  180
 46  ω   -147.00 -56.00   0.50    0.15    --  -78.00 -73.00-152.55  182
 47  ω   -149.00 -58.00   0.50    0.15    --  -78.00 -68.00 -73.78  182
 48  ω   -165.00 -75.00   0.50    0.50    --  -95.50 -71.00 -13.07  180
 49  ω   -149.00 -58.00   0.50    0.15    --  -78.00 -68.00 -99.31  182
 50  ω   -167.00 -76.00   0.50    0.50    --  -95.50 -67.00  61.56  182
 51  ω   -159.00 -67.00   0.50    0.50    --  -86.00 -62.00  15.34  184
 52  ω   -167.00 -76.00   0.50    0.50    --  -95.50 -66.00 125.47  182
 53  ω   -166.00 -75.00   0.50    0.50    --  -95.50 -69.00 146.90  182
 54  ω   -152.00 -62.00   0.50    0.50    --  -82.00 -69.00 177.34  180
 55  ω   -166.00 -75.00   0.50    0.50    --  -95.50 -68.00 161.37  182
 56  ω   -125.00   9.00   0.50    0.15    --  -51.51  -7.00  89.00  268
 57  ω   -159.00 -21.00   0.50    0.50    --  -87.61  -7.00  89.00  276
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2875513000
_diffrn_orient_matrix_UB_12      -0.0109498000
_diffrn_orient_matrix_UB_13      -0.0113025000
_diffrn_orient_matrix_UB_21      0.0523718000
_diffrn_orient_matrix_UB_22      -0.1606017000
_diffrn_orient_matrix_UB_23      0.0009153000
_diffrn_orient_matrix_UB_31      0.0121570000
_diffrn_orient_matrix_UB_32      0.0142229000
_diffrn_orient_matrix_UB_33      -0.1225311000
_diffrn_oxdiff_digest_frames     
;
01570d1618165e7bf2173bac8d803a50330820405b2
;
_diffrn_oxdiff_digest_hkl        
;
018dba80ddf7381c45bebddd58e2b62e4b24b5
;
_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                2411
_reflns_number_total             2554
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         1.497
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2554
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.074
_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)+(0.0942P)²+0.5418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C35 = C38-C39
 1.5 with sigma of 0.02
 O31-C38 = O31-C36
 1.4 with sigma of 0.02
 O31-C32
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O31 \\sim C32 \\sim C33 \\sim C34 \\sim C36 \\sim C37 \\sim C38 \\sim C39:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C34) = Uanis(C35)
4. Others
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=
 Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(1)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=
 Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C34(H34A,H34B), C36(H36A,H36B), C38(H38A,H38B)
5.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C)
;
_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
Ag1 Ag -0.18543(6) 0.50129(3) 0.93187(2) 0.04538(18) Uani 1 1 d . . . . .
F20 F 0.2423(8) 0.6276(5) 0.6111(3) 0.0763(11) Uani 1 1 d . . . . .
F21 F 0.5090(10) 0.7585(7) 0.4561(3) 0.0964(15) Uani 1 1 d . . . . .
F22 F 0.8006(8) 0.9178(5) 0.5057(3) 0.0818(11) Uani 1 1 d . . . . .
F23 F 0.8041(7) 0.9581(4) 0.7123(3) 0.0708(9) Uani 1 1 d . . . . .
F24 F 0.5235(7) 0.8348(3) 0.8690(3) 0.0574(7) Uani 1 1 d . . . . .
O11 O 0.0184(7) 0.6423(4) 0.8233(3) 0.0479(8) Uani 1 1 d . . . . .
O13 O 0.3600(6) 0.5841(4) 0.9105(3) 0.0485(8) Uani 1 1 d . . . . .
O31 O -0.0916(16) 0.2933(6) 0.8292(5) 0.105(2) Uani 1 1 d D U . . .
C12 C 0.2384(9) 0.6441(5) 0.8342(4) 0.0421(9) Uani 1 1 d . . . . .
C14 C 0.3774(9) 0.7231(5) 0.7461(4) 0.0452(10) Uani 1 1 d . . . . .
C15 C 0.3736(11) 0.7107(7) 0.6395(4) 0.0568(13) Uani 1 1 d . . . . .
C16 C 0.5128(12) 0.7759(8) 0.5592(4) 0.0655(16) Uani 1 1 d . . . . .
C17 C 0.6615(11) 0.8573(7) 0.5832(5) 0.0616(14) Uani 1 1 d . . . . .
C18 C 0.6639(10) 0.8767(6) 0.6879(5) 0.0540(12) Uani 1 1 d . . . . .
C19 C 0.5215(9) 0.8109(5) 0.7682(4) 0.0461(10) Uani 1 1 d . . . . .
C32 C -0.222(4) 0.3162(17) 0.7374(13) 0.085(4) Uani 0.490(17) 1 d D U P A 1
H32A H -0.4054 0.3520 0.7602 0.101 Uiso 0.490(17) 1 calc R . P A 1
H32B H -0.1985 0.2249 0.7083 0.101 Uiso 0.490(17) 1 calc R . P A 1
C33 C -0.135(5) 0.418(2) 0.6483(16) 0.063(4) Uani 0.490(17) 1 d . U P A 1
H33A H -0.2330 0.4275 0.5886 0.094 Uiso 0.490(17) 1 calc GR . P A 1
H33B H 0.0459 0.3831 0.6236 0.094 Uiso 0.490(17) 1 calc GR . P A 1
H33C H -0.1623 0.5103 0.6752 0.094 Uiso 0.490(17) 1 calc GR . P A 1
C34 C 0.139(6) 0.185(2) 0.8216(18) 0.115(5) Uani 0.490(17) 1 d D U P A 1
H34A H 0.2809 0.2181 0.7773 0.138 Uiso 0.490(17) 1 calc R . P A 1
H34B H 0.1173 0.1008 0.7930 0.138 Uiso 0.490(17) 1 calc R . P A 1
C35 C 0.177(6) 0.157(3) 0.9393(17) 0.115(5) Uani 0.490(17) 1 d D . P A 1
H35A H 0.3538 0.1074 0.9455 0.172 Uiso 0.490(17) 1 calc GR . P A 1
H35B H 0.0636 0.0998 0.9768 0.172 Uiso 0.490(17) 1 calc GR . P A 1
H35C H 0.1389 0.2466 0.9712 0.172 Uiso 0.490(17) 1 calc GR . P A 1
C36 C 0.000(5) 0.279(2) 0.7264(13) 0.106(5) Uani 0.510(17) 1 d D U P A 2
H36A H -0.0106 0.1885 0.7043 0.128 Uiso 0.510(17) 1 calc R . P A 2
H36B H 0.1772 0.2887 0.7102 0.128 Uiso 0.510(17) 1 calc R . P A 2
C37 C -0.170(6) 0.393(3) 0.680(2) 0.089(7) Uani 0.510(17) 1 d . U P A 2
H37A H -0.1444 0.3897 0.6024 0.133 Uiso 0.510(17) 1 calc GR . P A 2
H37B H -0.1412 0.4807 0.6974 0.133 Uiso 0.510(17) 1 calc GR . P A 2
H37C H -0.3449 0.3880 0.7080 0.133 Uiso 0.510(17) 1 calc GR . P A 2
C38 C 0.040(5) 0.167(2) 0.883(3) 0.152(7) Uani 0.510(17) 1 d D U P A 2
H38A H 0.0721 0.0879 0.8382 0.182 Uiso 0.510(17) 1 calc R . P A 2
H38B H -0.0637 0.1441 0.9510 0.182 Uiso 0.510(17) 1 calc R . P A 2
C39 C 0.288(4) 0.1875(17) 0.9062(14) 0.084(5) Uani 0.510(17) 1 d D U P A 2
H39A H 0.4267 0.1088 0.8826 0.126 Uiso 0.510(17) 1 calc GR . P A 2
H39B H 0.2815 0.1921 0.9831 0.126 Uiso 0.510(17) 1 calc GR . P A 2
H39C H 0.3180 0.2752 0.8678 0.126 Uiso 0.510(17) 1 calc GR . 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
Ag1 Ag1 2.8689(6) 2_567 ?
Ag1 O11 2.223(4) . ?
Ag1 O13 2.469(3) 1_455 ?
Ag1 O13 2.247(3) 2_567 ?
Ag1 O31 2.476(6) . ?
F20 C15 1.338(7) . ?
F21 C16 1.348(7) . ?
F22 C17 1.329(7) . ?
F23 C18 1.339(6) . ?
F24 C19 1.335(6) . ?
O11 C12 1.243(6) . ?
O13 Ag1 2.247(3) 2_567 ?
O13 Ag1 2.469(3) 1_655 ?
O13 C12 1.264(6) . ?
O31 C32 1.427(9) . ?
O31 C34 1.44(2) . ?
O31 C36 1.337(15) . ?
O31 C38 1.431(18) . ?
C12 C14 1.506(7) . ?
C14 C15 1.380(7) . ?
C14 C19 1.395(7) . ?
C15 C16 1.374(8) . ?
C16 C17 1.374(9) . ?
C17 C18 1.373(9) . ?
C18 C19 1.387(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.53(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.526(18) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.40(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.505(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
O11 Ag1 Ag1 83.34(9) . 2_567 ?
O11 Ag1 O13 155.75(15) . 2_567 ?
O11 Ag1 O13 107.25(12) . 1_455 ?
O11 Ag1 O31 101.6(2) . . ?
O13 Ag1 Ag1 78.33(9) 2_567 2_567 ?
O13 Ag1 Ag1 143.96(8) 1_455 2_567 ?
O13 Ag1 O13 79.79(13) 2_567 1_455 ?
O13 Ag1 O31 100.4(2) 2_567 . ?
O13 Ag1 O31 97.2(2) 1_455 . ?
O31 Ag1 Ag1 114.62(17) . 2_567 ?
C12 O11 Ag1 120.6(3) . . ?
Ag1 O13 Ag1 100.21(13) 2_567 1_655 ?
C12 O13 Ag1 124.9(3) . 2_567 ?
C12 O13 Ag1 134.6(3) . 1_655 ?
C32 O31 Ag1 113.6(8) . . ?
C32 O31 C34 114.0(12) . . ?
C34 O31 Ag1 126.5(9) . . ?
C36 O31 Ag1 130.0(10) . . ?
C36 O31 C38 103.5(18) . . ?
C38 O31 Ag1 114.0(14) . . ?
O11 C12 O13 126.8(4) . . ?
O11 C12 C14 116.7(4) . . ?
O13 C12 C14 116.5(4) . . ?
C15 C14 C12 122.2(5) . . ?
C15 C14 C19 116.4(5) . . ?
C19 C14 C12 121.5(4) . . ?
F20 C15 C14 120.4(5) . . ?
F20 C15 C16 117.3(5) . . ?
C16 C15 C14 122.3(5) . . ?
F21 C16 C15 120.5(6) . . ?
F21 C16 C17 119.2(5) . . ?
C17 C16 C15 120.2(5) . . ?
F22 C17 C16 120.3(6) . . ?
F22 C17 C18 120.2(6) . . ?
C18 C17 C16 119.5(5) . . ?
F23 C18 C17 120.1(5) . . ?
F23 C18 C19 120.3(5) . . ?
C17 C18 C19 119.6(5) . . ?
F24 C19 C14 120.1(4) . . ?
F24 C19 C18 118.0(5) . . ?
C18 C19 C14 121.9(5) . . ?
O31 C32 H32A 108.5 . . ?
O31 C32 H32B 108.5 . . ?
O31 C32 C33 114.9(16) . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O31 C34 H34A 111.8 . . ?
O31 C34 H34B 111.8 . . ?
O31 C34 C35 99.7(18) . . ?
H34A C34 H34B 109.6 . . ?
C35 C34 H34A 111.8 . . ?
C35 C34 H34B 111.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O31 C36 H36A 112.0 . . ?
O31 C36 H36B 112.0 . . ?
O31 C36 C37 99.0(17) . . ?
H36A C36 H36B 109.7 . . ?
C37 C36 H36A 112.0 . . ?
C37 C36 H36B 112.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O31 C38 H38A 110.0 . . ?
O31 C38 H38B 110.0 . . ?
O31 C38 C39 108.5(18) . . ?
H38A C38 H38B 108.4 . . ?
C39 C38 H38A 110.0 . . ?
C39 C38 H38B 110.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 1.415
_oxdiff_exptl_absorpt_empirical_full_min 0.734
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7211 17587 3903 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.2789 17633 3903 nmt 0.9729 0.0319 0.0194 0.0040 0.9965 -0.0005 -0.0356
0.0412 1.0256

_twin_special_details            
;
Component 2 rotated by 1.8960° 
around [0.74 0.64 0.21] (reciprocal) or [0.99 0.14 -0.03] (direct)
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    'Desolvates rapidly.'
####################################################################### 
# 
# 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_Dioxane
_database_code_depnum_ccdc_archive 'CCDC 2310154'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2024-02-02 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H16 Ag2 F10 O8), C2 H4 O'
_chemical_formula_sum            'C46 H36 Ag4 F20 O17'
_chemical_formula_weight         1672.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.41420(10)
_cell_length_b                   23.84770(10)
_cell_length_c                   15.13720(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.3260(10)
_cell_angle_gamma                90
_cell_volume                     5194.58(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    52036
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.5460
_cell_measurement_theta_min      3.4410
_shelx_estimated_absorpt_T_max   0.684
_shelx_estimated_absorpt_T_min   0.220
_exptl_absorpt_coefficient_mu    13.251
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 15 0 0.0080
0 -15 0 0.0227
-9 0 4 0.0690
-7 0 -6 0.0488
2 0 10 0.0592
5 0 -8 0.0846
9 0 0 0.0214
-7 7 -4 0.0472
8 5 4 0.0441

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.2375 15.4715 -0.1246 -0.0251 -0.9996 0.0091
-0.2375 -15.4715 0.1246 0.0251 0.9996 -0.0091
-8.8669 0.3073 3.6750 0.7769 -0.0176 -0.6294
-7.0880 -0.0032 -5.9739 -0.1467 0.0066 -0.9892
1.6752 0.2279 9.5454 0.7353 -0.0205 0.6774
5.3227 -0.3571 -8.3874 -0.9989 0.0249 0.0407
9.3532 -0.2219 -0.2150 -0.5041 0.0101 0.8636
-7.0125 6.8689 -3.9973 0.0188 -0.4384 -0.8771
7.9885 5.1469 3.9835 -0.0722 -0.3383 0.9627

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            104563
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.484
_diffrn_reflns_theta_min         3.462
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -20.00   0.50    0.35    --  -87.58  77.00-180.00  184
  2  ω   -122.00 -74.00   0.50    0.12    --  -51.89-125.00   0.00   96
  3  ω   -158.00 -74.00   0.50    0.35    --  -87.58-125.00  60.00  168
  4  ω   -155.00 -86.00   0.50    0.35    --  -87.58 -99.00 150.00  138
  5  ω    -54.00 -13.00   0.50    0.35    --  -87.58  57.00 120.00   82
  6  ω   -129.00 -37.00   0.50    0.12    --  -51.89 -38.00 -30.00  184
  7  ω   -165.00 -73.00   0.50    0.35    --  -90.00 -55.00-136.67  184
  8  ω     28.00  79.00   0.50    0.35    --  102.12 -57.00-180.00  102
  9  ω     52.00  78.00   0.50    0.35    --  102.12 -57.00 -90.00   52
 10  ω     25.00  52.00   0.50    0.35    --  102.12 -38.00   0.00   54
 11  ω     41.00  75.00   0.50    0.35    --  102.12 -57.00  60.00   68
 12  ω     52.00  78.00   0.50    0.35    --  102.12 -57.00  90.00   52
 13  ω     28.00  79.00   0.50    0.35    --  102.12 -57.00 150.00  102
 14  ω     25.00  52.00   0.50    0.35    --  102.12 -38.00 -60.00   54
 15  ω     25.00  52.00   0.50    0.35    --  102.12 -38.00-120.00   54
 16  ω     25.00  52.00   0.50    0.35    --  102.12 -38.00 -90.00   54
 17  ω     71.00 105.00   0.50    0.35    --  102.12 -99.00 -30.00   68
 18  ω     19.00 105.00   0.50    0.12    --   52.14-125.00 -60.00  172
 19  ω     19.00 105.00   0.50    0.12    --   52.14-125.00  30.00  172
 20  ω     32.00 111.00   0.50    0.35    --  102.12-125.00 -60.00  158
 21  ω     32.00 111.00   0.50    0.35    --  102.12-125.00 -90.00  158
 22  ω     32.00 111.00   0.50    0.35    --  102.12-125.00 -30.00  158
 23  ω     35.00 106.00   0.50    0.35    --  102.12 -99.00   0.00  142
 24  ω     35.00 106.00   0.50    0.35    --  102.12 -99.00 120.00  142
 25  ω     35.00 106.00   0.50    0.35    --  102.12 -99.00 150.00  142
 26  ω     35.00 106.00   0.50    0.35    --  102.12 -99.00  90.00  142
 27  ω     35.00 106.00   0.50    0.35    --  102.12 -99.00  30.00  142
 28  ω     35.00 103.00   0.50    0.35    --  102.12 -99.00  60.00  136
 29  ω     35.00  71.00   0.50    0.35    --  102.12 -99.00 -90.00   72
 30  ω     63.00 102.00   0.50    0.35    --  102.12 -99.00-150.00   78
 31  ω     35.00 106.00   0.50    0.35    --  102.12 -99.00-180.00  142
 32  ω     45.00 106.00   0.50    0.35    --  102.12 -99.00-120.00  122
 33  ω     75.00 106.00   0.50    0.35    --  102.12 -99.00 -90.00   62
 34  ω     63.00 176.00   0.50    0.35    --  102.12  19.00 120.00  226
 35  ω     88.00 176.00   0.50    0.35    --  102.12  38.00 150.00  176
 36  ω     34.00 126.00   0.50    0.12    --   58.00  76.00  51.76  184
 37  ω     34.00 125.00   0.50    0.12    --   58.00  77.00 -29.55  182
 38  ω     95.00 159.00   0.50    0.35    --  107.25  71.00 -11.95  128
 39  ω     63.00 176.00   0.50    0.35    --  102.12  19.00  30.00  226
 40  ω     63.00 176.00   0.50    0.35    --  102.12  19.00-120.00  226
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0519150000
_diffrn_orient_matrix_UB_12      -0.0001315000
_diffrn_orient_matrix_UB_13      0.0861504000
_diffrn_orient_matrix_UB_21      -0.0004688000
_diffrn_orient_matrix_UB_22      -0.0646088000
_diffrn_orient_matrix_UB_23      -0.0005185000
_diffrn_orient_matrix_UB_31      0.0935770000
_diffrn_orient_matrix_UB_32      -0.0004122000
_diffrn_orient_matrix_UB_33      0.0545517000
_diffrn_oxdiff_digest_frames     
;
0199c19be5d81067b084219bc2757e253c051840903
;
_diffrn_oxdiff_digest_hkl        
;
0164cc0cec65045f6725b98cf43bcbbadd1789
;
_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                9585
_reflns_number_total             10607
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         0.393
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         10607
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0197
_refine_ls_restrained_S_all      1.075
_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)+(0.0208P)²+5.1388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0535
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Ag2A \\sim O121 \\sim C122 \\sim C126 \\sim C172 \\sim C176: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O121) = Uanis(O171)
3. Others
 Sof(Ag2A)=Sof(O171)=Sof(C172)=Sof(H17A)=Sof(H17B)=Sof(C176)=Sof(H17C)=
 Sof(H17D)=1-FVAR(1)
 Sof(Ag2)=Sof(O121)=Sof(C122)=Sof(H12A)=Sof(H12B)=Sof(C126)=Sof(H12C)=
 Sof(H12D)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C102(H10A,H10B), C103(H10C,H10D), C105(H10E,H10F), C106(H10G,H10H), C112(H11A,
 H11B), C116(H11C,H11D), C122(H12A,H12B), C126(H12C,H12D), C132(H13A,H13B),
 C136(H13C,H13D), C142(H14A,H14B), C143(H14C,H14D), C145(H14E,H14F), C146(H14G,
 H14H), C152(H15A,H15B), C156(H15C,H15D), C162(H16A,H16B), C166(H16C,H16D),
 C172(H17A,H17B), C176(H17C,H17D)
;
_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
Ag1 Ag 0.29052(2) 1.00089(2) 0.55617(2) 0.02207(4) Uani 1 1 d . . . . .
Ag2 Ag 0.11340(5) 0.99676(3) 0.47283(5) 0.02050(10) Uani 0.919(4) 1 d . . P A 1
Ag2A Ag 0.1248(7) 0.9943(3) 0.4490(9) 0.0272(16) Uani 0.081(4) 1 d . U P A 2
Ag3 Ag 0.55488(2) 0.49857(2) 0.38064(2) 0.02813(5) Uani 1 1 d . . . . .
Ag4 Ag 0.44500(2) 0.50135(2) 0.22400(2) 0.02343(4) Uani 1 1 d . . . . .
F20 F 0.36849(8) 0.81473(5) 0.50384(9) 0.0322(3) Uani 1 1 d . . . . .
F21 F 0.36498(9) 0.70223(5) 0.50847(9) 0.0361(3) Uani 1 1 d . . . . .
F22 F 0.20414(10) 0.64745(5) 0.53539(10) 0.0383(3) Uani 1 1 d . . . . .
F23 F 0.04715(9) 0.70575(6) 0.56185(10) 0.0408(3) Uani 1 1 d . . . . .
F24 F 0.04847(8) 0.81824(5) 0.55860(10) 0.0365(3) Uani 1 1 d . . . . .
F40 F 0.24627(12) 1.18151(6) 0.66231(9) 0.0464(4) Uani 1 1 d . . . . .
F41 F 0.23906(12) 1.29445(6) 0.66184(10) 0.0503(4) Uani 1 1 d . . . . .
F42 F 0.18514(10) 1.35024(5) 0.51180(10) 0.0400(3) Uani 1 1 d . . . . .
F43 F 0.13702(10) 1.29271(5) 0.36183(9) 0.0383(3) Uani 1 1 d . . . . .
F44 F 0.14064(9) 1.18015(5) 0.36112(8) 0.0325(3) Uani 1 1 d . . . . .
F60 F 0.54869(9) 0.67844(5) 0.46010(8) 0.0349(3) Uani 1 1 d . . . . .
F61 F 0.55544(10) 0.79025(6) 0.46427(10) 0.0425(3) Uani 1 1 d . . . . .
F62 F 0.52528(11) 0.85045(5) 0.31351(12) 0.0503(4) Uani 1 1 d . . . . .
F63 F 0.49889(12) 0.79738(6) 0.15511(11) 0.0507(4) Uani 1 1 d . . . . .
F64 F 0.49265(10) 0.68544(6) 0.14794(9) 0.0398(3) Uani 1 1 d . . . . .
F80 F 0.65024(9) 0.31736(5) 0.25616(10) 0.0391(3) Uani 1 1 d . . . . .
F81 F 0.64691(9) 0.20371(6) 0.25652(10) 0.0405(3) Uani 1 1 d . . . . .
F82 F 0.49280(10) 0.14883(5) 0.30504(9) 0.0381(3) Uani 1 1 d . . . . .
F83 F 0.34326(10) 0.20695(6) 0.35262(11) 0.0450(4) Uani 1 1 d . . . . .
F84 F 0.34594(9) 0.32048(5) 0.35343(10) 0.0368(3) Uani 1 1 d . . . . .
O11 O 0.27566(10) 0.90890(6) 0.56335(10) 0.0271(3) Uani 1 1 d . . . . .
O13 O 0.14193(10) 0.90529(6) 0.47940(10) 0.0300(3) Uani 1 1 d . . . . .
O31 O 0.27305(10) 1.09221(6) 0.54173(10) 0.0289(3) Uani 1 1 d . . . . .
O33 O 0.12575(10) 1.08903(6) 0.48393(10) 0.0288(3) Uani 1 1 d . . . . .
O51 O 0.56520(10) 0.58821(6) 0.35425(11) 0.0305(3) Uani 1 1 d . . . . .
O53 O 0.44914(10) 0.59378(6) 0.24890(10) 0.0295(3) Uani 1 1 d . . . . .
O71 O 0.54516(12) 0.40750(6) 0.36807(11) 0.0352(4) Uani 1 1 d . . . . .
O73 O 0.45588(11) 0.40862(6) 0.24198(10) 0.0313(3) Uani 1 1 d . . . . .
O101 O 0.36084(10) 1.00021(5) 0.71366(9) 0.0226(3) Uani 1 1 d . . . . .
O104 O 0.47171(10) 1.00011(5) 0.87350(9) 0.0215(3) Uani 1 1 d . . . . .
O111 O 0.41782(10) 1.00008(6) 0.44542(10) 0.0280(3) Uani 1 1 d . . . . .
O121 O 0.18303(15) 1.00207(7) 0.31414(17) 0.0308(5) Uani 0.919(4) 1 d . U P A 1
O131 O 0.74094(11) 0.49868(5) 0.34283(9) 0.0252(3) Uani 1 1 d . . . . .
O141 O 0.29448(10) 0.49807(5) 0.13646(10) 0.0223(3) Uani 1 1 d . . . . .
O144 O 0.12082(10) 0.49920(5) 0.03918(9) 0.0216(3) Uani 1 1 d . . . . .
O151 O 0.53288(12) 0.49967(6) 0.08944(10) 0.0294(3) Uani 1 1 d . . . . .
O161 O 0.31323(11) 0.75001(7) 0.32487(10) 0.0332(3) Uani 1 1 d . . . . .
O171 O 0.1608(18) 1.0028(9) 0.2746(19) 0.0308(5) Uani 0.081(4) 1 d . . P A 2
C12 C 0.20884(13) 0.88432(8) 0.52376(13) 0.0215(4) Uani 1 1 d . . . . .
C14 C 0.20838(14) 0.82083(8) 0.53037(13) 0.0216(4) Uani 1 1 d . . . . .
C15 C 0.28811(14) 0.78935(8) 0.51997(13) 0.0234(4) Uani 1 1 d . . . . .
C16 C 0.28769(14) 0.73159(9) 0.52156(13) 0.0260(4) Uani 1 1 d . . . . .
C17 C 0.20619(16) 0.70356(8) 0.53499(14) 0.0271(4) Uani 1 1 d . . . . .
C18 C 0.12571(15) 0.73330(9) 0.54701(14) 0.0275(4) Uani 1 1 d . . . . .
C19 C 0.12759(14) 0.79112(9) 0.54435(14) 0.0254(4) Uani 1 1 d . . . . .
C32 C 0.19804(14) 1.11331(8) 0.51239(13) 0.0221(4) Uani 1 1 d . . . . .
C34 C 0.19388(13) 1.17700(8) 0.51182(13) 0.0214(4) Uani 1 1 d . . . . .
C35 C 0.21918(15) 1.20781(9) 0.58662(14) 0.0278(4) Uani 1 1 d . . . . .
C36 C 0.21574(16) 1.26567(9) 0.58763(14) 0.0306(5) Uani 1 1 d . . . . .
C37 C 0.18804(15) 1.29412(8) 0.51173(15) 0.0272(4) Uani 1 1 d . . . . .
C38 C 0.16272(14) 1.26471(8) 0.43581(14) 0.0255(4) Uani 1 1 d . . . . .
C39 C 0.16481(13) 1.20703(8) 0.43691(13) 0.0226(4) Uani 1 1 d . . . . .
C52 C 0.51011(13) 0.61394(8) 0.30219(13) 0.0225(4) Uani 1 1 d . . . . .
C54 C 0.51812(14) 0.67722(8) 0.30415(14) 0.0234(4) Uani 1 1 d . . . . .
C55 C 0.53599(14) 0.70597(9) 0.38313(14) 0.0264(4) Uani 1 1 d . . . . .
C56 C 0.53968(15) 0.76378(9) 0.38697(16) 0.0308(5) Uani 1 1 d . . . . .
C57 C 0.52598(16) 0.79442(9) 0.31018(17) 0.0345(5) Uani 1 1 d . . . . .
C58 C 0.51128(16) 0.76736(9) 0.23029(16) 0.0341(5) Uani 1 1 d . . . . .
C59 C 0.50719(15) 0.70964(9) 0.22799(15) 0.0288(4) Uani 1 1 d . . . . .
C72 C 0.50002(13) 0.38541(8) 0.30495(12) 0.0200(4) Uani 1 1 d . . . . .
C74 C 0.49829(13) 0.32177(8) 0.30512(12) 0.0202(4) Uani 1 1 d . . . . .
C75 C 0.57375(14) 0.29073(9) 0.28105(14) 0.0248(4) Uani 1 1 d . . . . .
C76 C 0.57310(14) 0.23300(9) 0.28095(14) 0.0266(4) Uani 1 1 d . . . . .
C77 C 0.49515(15) 0.20487(8) 0.30535(13) 0.0266(4) Uani 1 1 d . . . . .
C78 C 0.41904(15) 0.23465(9) 0.32984(14) 0.0274(4) Uani 1 1 d . . . . .
C79 C 0.42152(14) 0.29235(8) 0.32958(14) 0.0247(4) Uani 1 1 d . . . . .
C102 C 0.37235(13) 0.95018(8) 0.76619(13) 0.0215(4) Uani 1 1 d . . . . .
H10A H 0.3684 0.9168 0.7272 0.026 Uiso 1 1 calc R . . . .
H10B H 0.3219 0.9477 0.8077 0.026 Uiso 1 1 calc R . . . .
C103 C 0.46548(13) 0.95090(8) 0.81772(13) 0.0215(4) Uani 1 1 d . . . . .
H10C H 0.4724 0.9167 0.8546 0.026 Uiso 1 1 calc R . . . .
H10D H 0.5161 0.9514 0.7763 0.026 Uiso 1 1 calc R . . . .
C105 C 0.46096(13) 1.05029(8) 0.82043(13) 0.0221(4) Uani 1 1 d . . . . .
H10E H 0.5113 1.0525 0.7788 0.027 Uiso 1 1 calc R . . . .
H10F H 0.4649 1.0838 0.8591 0.027 Uiso 1 1 calc R . . . .
C106 C 0.36754(13) 1.04890(8) 0.76929(13) 0.0222(4) Uani 1 1 d . . . . .
H10G H 0.3173 1.0482 0.8111 0.027 Uiso 1 1 calc R . . . .
H10H H 0.3599 1.0831 0.7325 0.027 Uiso 1 1 calc R . . . .
C112 C 0.47454(15) 0.95093(9) 0.45494(15) 0.0283(4) Uani 1 1 d . . . . .
H11A H 0.5195 0.9502 0.4079 0.034 Uiso 1 1 calc R . . . .
H11B H 0.4350 0.9171 0.4484 0.034 Uiso 1 1 calc R . . . .
C116 C 0.47399(15) 1.04964(9) 0.45622(15) 0.0283(4) Uani 1 1 d . . . . .
H11C H 0.4340 1.0833 0.4509 0.034 Uiso 1 1 calc R . . . .
H11D H 0.5188 1.0512 0.4092 0.034 Uiso 1 1 calc R . . . .
C122 C 0.23591(16) 0.95315(10) 0.29727(16) 0.0263(6) Uani 0.919(4) 1 d . U P A
1
H12A H 0.1985 0.9193 0.3081 0.032 Uiso 0.919(4) 1 calc R . P A 1
H12B H 0.2921 0.9521 0.3381 0.032 Uiso 0.919(4) 1 calc R . P A 1
C126 C 0.23601(17) 1.05147(10) 0.29720(17) 0.0275(6) Uani 0.919(4) 1 d . U P A
1
H12C H 0.2923 1.0526 0.3379 0.033 Uiso 0.919(4) 1 calc R . P A 1
H12D H 0.1984 1.0852 0.3080 0.033 Uiso 0.919(4) 1 calc R . P A 1
C132 C 0.76943(15) 0.44947(8) 0.29730(13) 0.0247(4) Uani 1 1 d . . . . .
H13A H 0.7475 0.4157 0.3279 0.030 Uiso 1 1 calc R . . . .
H13B H 0.8381 0.4481 0.2985 0.030 Uiso 1 1 calc R . . . .
C136 C 0.76979(14) 0.54782(8) 0.29713(13) 0.0239(4) Uani 1 1 d . . . . .
H13C H 0.8385 0.5489 0.2978 0.029 Uiso 1 1 calc R . . . .
H13D H 0.7485 0.5817 0.3278 0.029 Uiso 1 1 calc R . . . .
C142 C 0.23620(13) 0.44900(8) 0.13101(13) 0.0211(4) Uani 1 1 d . . . . .
H14A H 0.1957 0.4484 0.1816 0.025 Uiso 1 1 calc R . . . .
H14B H 0.2754 0.4149 0.1342 0.025 Uiso 1 1 calc R . . . .
C143 C 0.17706(13) 0.44914(8) 0.04543(13) 0.0209(4) Uani 1 1 d . . . . .
H14C H 0.2175 0.4475 -0.0052 0.025 Uiso 1 1 calc R . . . .
H14D H 0.1364 0.4157 0.0428 0.025 Uiso 1 1 calc R . . . .
C145 C 0.17914(14) 0.54826(8) 0.04428(13) 0.0217(4) Uani 1 1 d . . . . .
H14E H 0.1400 0.5824 0.0414 0.026 Uiso 1 1 calc R . . . .
H14F H 0.2193 0.5489 -0.0066 0.026 Uiso 1 1 calc R . . . .
C146 C 0.23889(14) 0.54798(8) 0.12971(13) 0.0218(4) Uani 1 1 d . . . . .
H14G H 0.2799 0.5813 0.1319 0.026 Uiso 1 1 calc R . . . .
H14H H 0.1987 0.5500 0.1805 0.026 Uiso 1 1 calc R . . . .
C152 C 0.53509(16) 0.44994(9) 0.03640(15) 0.0296(5) Uani 1 1 d . . . . .
H15A H 0.5276 0.4165 0.0741 0.036 Uiso 1 1 calc R . . . .
H15B H 0.5959 0.4471 0.0096 0.036 Uiso 1 1 calc R . . . .
C156 C 0.54152(16) 0.54858(9) 0.03543(15) 0.0290(4) Uani 1 1 d . . . . .
H15C H 0.6025 0.5482 0.0086 0.035 Uiso 1 1 calc R . . . .
H15D H 0.5384 0.5826 0.0725 0.035 Uiso 1 1 calc R . . . .
C162 C 0.26227(16) 0.70083(10) 0.29919(16) 0.0350(5) Uani 1 1 d . . . . .
H16A H 0.2046 0.6991 0.3316 0.042 Uiso 1 1 calc R . . . .
H16B H 0.2999 0.6672 0.3151 0.042 Uiso 1 1 calc R . . . .
C166 C 0.26140(18) 0.79883(10) 0.29924(15) 0.0356(5) Uani 1 1 d . . . . .
H16C H 0.2980 0.8327 0.3159 0.043 Uiso 1 1 calc R . . . .
H16D H 0.2032 0.7999 0.3308 0.043 Uiso 1 1 calc R . . . .
C172 C 0.203(2) 0.9526(10) 0.2419(19) 0.025(5) Uani 0.081(4) 1 d . U P A 2
H17A H 0.1763 0.9195 0.2705 0.030 Uiso 0.081(4) 1 calc R . P A 2
H17B H 0.1884 0.9496 0.1774 0.030 Uiso 0.081(4) 1 calc R . P A 2
C176 C 0.202(2) 1.0517(10) 0.245(2) 0.025(5) Uani 0.081(4) 1 d . U P A 2
H17C H 0.1838 1.0568 0.1812 0.030 Uiso 0.081(4) 1 calc R . P A 2
H17D H 0.1778 1.0841 0.2771 0.030 Uiso 0.081(4) 1 calc R . 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
Ag1 Ag2 2.7831(8) . ?
Ag1 Ag2A 2.813(8) . ?
Ag1 O11 2.2073(14) . ?
Ag1 O31 2.2018(14) . ?
Ag1 O101 2.5358(14) . ?
Ag1 O111 2.5563(16) . ?
Ag2 O13 2.2210(16) . ?
Ag2 O33 2.2132(16) . ?
Ag2 O104 2.4661(16) 4_575 ?
Ag2A O13 2.183(9) . ?
Ag2A O33 2.320(8) . ?
Ag2A O104 2.429(8) 4_575 ?
Ag3 Ag4 2.7748(2) . ?
Ag3 O51 2.1814(14) . ?
Ag3 O71 2.1838(15) . ?
Ag3 O144 2.5301(14) 4_666 ?
Ag4 O53 2.2366(15) . ?
Ag4 O73 2.2323(14) . ?
Ag4 O141 2.4770(14) . ?
Ag4 O151 2.4605(17) . ?
F20 C15 1.342(2) . ?
F21 C16 1.340(2) . ?
F22 C17 1.338(2) . ?
F23 C18 1.339(2) . ?
F24 C19 1.339(2) . ?
F40 C35 1.344(2) . ?
F41 C36 1.343(2) . ?
F42 C37 1.339(2) . ?
F43 C38 1.338(2) . ?
F44 C39 1.342(2) . ?
F60 C55 1.341(2) . ?
F61 C56 1.337(3) . ?
F62 C57 1.337(2) . ?
F63 C58 1.348(3) . ?
F64 C59 1.347(3) . ?
F80 C75 1.345(2) . ?
F81 C76 1.342(2) . ?
F82 C77 1.337(2) . ?
F83 C78 1.339(2) . ?
F84 C79 1.346(2) . ?
O11 C12 1.250(2) . ?
O13 C12 1.247(2) . ?
O31 C32 1.250(2) . ?
O33 C32 1.247(2) . ?
O51 C52 1.247(2) . ?
O53 C52 1.254(2) . ?
O71 C72 1.242(2) . ?
O73 C72 1.245(2) . ?
O101 C102 1.438(2) . ?
O101 C106 1.434(2) . ?
O104 Ag2 2.4661(16) 4_676 ?
O104 Ag2A 2.429(8) 4_676 ?
O104 C103 1.445(2) . ?
O104 C105 1.445(2) . ?
O111 C112 1.432(2) . ?
O111 C116 1.437(2) . ?
O121 C122 1.425(3) . ?
O121 C126 1.435(3) . ?
O131 C132 1.433(2) . ?
O131 C136 1.435(2) . ?
O141 C142 1.440(2) . ?
O141 C146 1.435(2) . ?
O144 Ag3 2.5301(14) 4_565 ?
O144 C143 1.443(2) . ?
O144 C145 1.440(2) . ?
O151 C152 1.433(2) . ?
O151 C156 1.434(2) . ?
O161 C162 1.426(3) . ?
O161 C166 1.425(3) . ?
O171 C172 1.44(3) . ?
O171 C176 1.40(3) . ?
C12 C14 1.517(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.390(3) . ?
C15 C16 1.378(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.381(3) . ?
C18 C19 1.380(3) . ?
C32 C34 1.520(3) . ?
C34 C35 1.381(3) . ?
C34 C39 1.385(3) . ?
C35 C36 1.381(3) . ?
C36 C37 1.374(3) . ?
C37 C38 1.377(3) . ?
C38 C39 1.376(3) . ?
C52 C54 1.514(3) . ?
C54 C55 1.389(3) . ?
C54 C59 1.389(3) . ?
C55 C56 1.381(3) . ?
C56 C57 1.377(3) . ?
C57 C58 1.376(4) . ?
C58 C59 1.378(3) . ?
C72 C74 1.518(3) . ?
C74 C75 1.382(3) . ?
C74 C79 1.379(3) . ?
C75 C76 1.377(3) . ?
C76 C77 1.377(3) . ?
C77 C78 1.376(3) . ?
C78 C79 1.377(3) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C102 C103 1.513(3) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C105 H10E 0.9900 . ?
C105 H10F 0.9900 . ?
C105 C106 1.514(3) . ?
C106 H10G 0.9900 . ?
C106 H10H 0.9900 . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C116 1.498(3) 3_676 ?
C116 C112 1.498(3) 3_676 ?
C116 H11C 0.9900 . ?
C116 H11D 0.9900 . ?
C122 C122 1.510(5) 2 ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C126 C126 1.507(5) 2 ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
C132 C132 1.507(4) 2_655 ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C136 C136 1.506(4) 2_655 ?
C136 H13C 0.9900 . ?
C136 H13D 0.9900 . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C142 C143 1.509(3) . ?
C143 H14C 0.9900 . ?
C143 H14D 0.9900 . ?
C145 H14E 0.9900 . ?
C145 H14F 0.9900 . ?
C145 C146 1.512(3) . ?
C146 H14G 0.9900 . ?
C146 H14H 0.9900 . ?
C152 H15A 0.9900 . ?
C152 H15B 0.9900 . ?
C152 C156 1.504(3) 3_665 ?
C156 C152 1.504(3) 3_665 ?
C156 H15C 0.9900 . ?
C156 H15D 0.9900 . ?
C162 C162 1.511(5) 2 ?
C162 H16A 0.9900 . ?
C162 H16B 0.9900 . ?
C166 C166 1.508(4) 2 ?
C166 H16C 0.9900 . ?
C166 H16D 0.9900 . ?
C172 C172 1.36(6) 2 ?
C172 H17A 0.9900 . ?
C172 H17B 0.9900 . ?
C176 C176 1.38(6) 2 ?
C176 H17C 0.9900 . ?
C176 H17D 0.9900 . ?

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
O11 Ag1 Ag2 84.15(4) . . ?
O11 Ag1 Ag2A 83.76(18) . . ?
O11 Ag1 O101 88.97(5) . . ?
O11 Ag1 O111 95.75(5) . . ?
O31 Ag1 Ag2 83.88(4) . . ?
O31 Ag1 Ag2A 84.81(17) . . ?
O31 Ag1 O11 167.69(6) . . ?
O31 Ag1 O101 97.87(5) . . ?
O31 Ag1 O111 91.41(5) . . ?
O101 Ag1 Ag2 137.06(4) . . ?
O101 Ag1 Ag2A 145.3(3) . . ?
O101 Ag1 O111 110.70(5) . . ?
O111 Ag1 Ag2 112.14(4) . . ?
O111 Ag1 Ag2A 103.8(3) . . ?
O13 Ag2 Ag1 81.48(4) . . ?
O13 Ag2 O104 101.64(6) . 4_575 ?
O33 Ag2 Ag1 82.11(5) . . ?
O33 Ag2 O13 163.58(7) . . ?
O33 Ag2 O104 94.38(5) . 4_575 ?
O104 Ag2 Ag1 168.76(4) 4_575 . ?
O13 Ag2A Ag1 81.4(3) . . ?
O13 Ag2A O33 154.1(6) . . ?
O13 Ag2A O104 103.9(4) . 4_575 ?
O33 Ag2A Ag1 79.7(2) . . ?
O33 Ag2A O104 92.7(3) . 4_575 ?
O104 Ag2A Ag1 170.4(5) 4_575 . ?
O51 Ag3 Ag4 82.05(4) . . ?
O51 Ag3 O71 164.43(6) . . ?
O51 Ag3 O144 97.31(5) . 4_666 ?
O71 Ag3 Ag4 85.34(4) . . ?
O71 Ag3 O144 97.02(5) . 4_666 ?
O144 Ag3 Ag4 167.02(3) 4_666 . ?
O53 Ag4 Ag3 82.60(4) . . ?
O53 Ag4 O141 97.77(5) . . ?
O53 Ag4 O151 98.37(5) . . ?
O73 Ag4 Ag3 80.77(4) . . ?
O73 Ag4 O53 162.70(6) . . ?
O73 Ag4 O141 95.00(5) . . ?
O73 Ag4 O151 92.80(5) . . ?
O141 Ag4 Ag3 153.53(4) . . ?
O151 Ag4 Ag3 114.28(4) . . ?
O151 Ag4 O141 91.93(5) . . ?
C12 O11 Ag1 121.10(13) . . ?
C12 O13 Ag2 123.59(13) . . ?
C12 O13 Ag2A 125.3(3) . . ?
C32 O31 Ag1 121.66(13) . . ?
C32 O33 Ag2 123.37(13) . . ?
C32 O33 Ag2A 121.6(3) . . ?
C52 O51 Ag3 123.38(13) . . ?
C52 O53 Ag4 119.81(13) . . ?
C72 O71 Ag3 121.14(13) . . ?
C72 O73 Ag4 124.27(13) . . ?
C102 O101 Ag1 123.51(11) . . ?
C106 O101 Ag1 123.81(11) . . ?
C106 O101 C102 110.21(15) . . ?
C103 O104 Ag2 113.70(10) . 4_676 ?
C103 O104 Ag2A 110.1(3) . 4_676 ?
C105 O104 Ag2 111.85(11) . 4_676 ?
C105 O104 Ag2A 106.3(2) . 4_676 ?
C105 O104 C103 110.29(15) . . ?
C112 O111 Ag1 111.57(12) . . ?
C112 O111 C116 110.32(16) . . ?
C116 O111 Ag1 109.91(12) . . ?
C122 O121 C126 110.14(19) . . ?
C132 O131 C136 109.75(16) . . ?
C142 O141 Ag4 123.11(10) . . ?
C146 O141 Ag4 118.69(10) . . ?
C146 O141 C142 110.39(15) . . ?
C143 O144 Ag3 104.96(10) . 4_565 ?
C145 O144 Ag3 102.70(10) . 4_565 ?
C145 O144 C143 110.15(15) . . ?
C152 O151 Ag4 120.42(13) . . ?
C152 O151 C156 110.36(17) . . ?
C156 O151 Ag4 121.65(13) . . ?
C166 O161 C162 110.13(17) . . ?
C176 O171 C172 113(2) . . ?
O11 C12 C14 116.25(17) . . ?
O13 C12 O11 128.32(18) . . ?
O13 C12 C14 115.42(17) . . ?
C15 C14 C12 121.67(18) . . ?
C15 C14 C19 116.59(18) . . ?
C19 C14 C12 121.71(18) . . ?
F20 C15 C14 120.36(18) . . ?
F20 C15 C16 117.31(18) . . ?
C16 C15 C14 122.26(19) . . ?
F21 C16 C15 121.01(19) . . ?
F21 C16 C17 119.46(19) . . ?
C17 C16 C15 119.51(19) . . ?
F22 C17 C16 120.35(19) . . ?
F22 C17 C18 119.61(19) . . ?
C16 C17 C18 120.04(19) . . ?
F23 C18 C17 119.68(19) . . ?
F23 C18 C19 120.89(19) . . ?
C19 C18 C17 119.43(19) . . ?
F24 C19 C14 120.48(18) . . ?
F24 C19 C18 117.35(18) . . ?
C18 C19 C14 122.14(19) . . ?
O31 C32 C34 115.92(17) . . ?
O33 C32 O31 128.59(19) . . ?
O33 C32 C34 115.49(17) . . ?
C35 C34 C32 121.24(17) . . ?
C35 C34 C39 116.67(18) . . ?
C39 C34 C32 122.09(18) . . ?
F40 C35 C34 120.04(19) . . ?
F40 C35 C36 117.75(19) . . ?
C36 C35 C34 122.20(19) . . ?
F41 C36 C35 120.9(2) . . ?
F41 C36 C37 119.6(2) . . ?
C37 C36 C35 119.6(2) . . ?
F42 C37 C36 120.04(19) . . ?
F42 C37 C38 120.19(19) . . ?
C36 C37 C38 119.77(19) . . ?
F43 C38 C37 119.44(18) . . ?
F43 C38 C39 120.93(19) . . ?
C39 C38 C37 119.63(19) . . ?
F44 C39 C34 120.25(17) . . ?
F44 C39 C38 117.56(18) . . ?
C38 C39 C34 122.15(19) . . ?
O51 C52 O53 127.93(19) . . ?
O51 C52 C54 115.66(17) . . ?
O53 C52 C54 116.41(17) . . ?
C55 C54 C52 121.27(18) . . ?
C59 C54 C52 122.25(19) . . ?
C59 C54 C55 116.48(19) . . ?
F60 C55 C54 121.01(18) . . ?
F60 C55 C56 116.7(2) . . ?
C56 C55 C54 122.3(2) . . ?
F61 C56 C55 120.8(2) . . ?
F61 C56 C57 119.8(2) . . ?
C57 C56 C55 119.4(2) . . ?
F62 C57 C56 120.0(2) . . ?
F62 C57 C58 120.0(2) . . ?
C58 C57 C56 120.0(2) . . ?
F63 C58 C57 119.9(2) . . ?
F63 C58 C59 120.4(2) . . ?
C57 C58 C59 119.7(2) . . ?
F64 C59 C54 120.80(19) . . ?
F64 C59 C58 117.0(2) . . ?
C58 C59 C54 122.2(2) . . ?
O71 C72 O73 128.48(18) . . ?
O71 C72 C74 115.52(17) . . ?
O73 C72 C74 115.99(17) . . ?
C75 C74 C72 121.46(17) . . ?
C79 C74 C72 121.52(17) . . ?
C79 C74 C75 117.02(18) . . ?
F80 C75 C74 119.44(18) . . ?
F80 C75 C76 118.51(18) . . ?
C76 C75 C74 122.04(19) . . ?
F81 C76 C75 121.01(19) . . ?
F81 C76 C77 119.49(19) . . ?
C75 C76 C77 119.50(19) . . ?
F82 C77 C76 120.46(19) . . ?
F82 C77 C78 119.77(19) . . ?
C78 C77 C76 119.77(19) . . ?
F83 C78 C77 119.35(19) . . ?
F83 C78 C79 121.04(19) . . ?
C77 C78 C79 119.60(19) . . ?
F84 C79 C74 119.53(18) . . ?
F84 C79 C78 118.40(18) . . ?
C78 C79 C74 122.06(19) . . ?
O101 C102 H10A 109.6 . . ?
O101 C102 H10B 109.6 . . ?
O101 C102 C103 110.24(15) . . ?
H10A C102 H10B 108.1 . . ?
C103 C102 H10A 109.6 . . ?
C103 C102 H10B 109.6 . . ?
O104 C103 C102 109.49(15) . . ?
O104 C103 H10C 109.8 . . ?
O104 C103 H10D 109.8 . . ?
C102 C103 H10C 109.8 . . ?
C102 C103 H10D 109.8 . . ?
H10C C103 H10D 108.2 . . ?
O104 C105 H10E 109.8 . . ?
O104 C105 H10F 109.8 . . ?
O104 C105 C106 109.24(15) . . ?
H10E C105 H10F 108.3 . . ?
C106 C105 H10E 109.8 . . ?
C106 C105 H10F 109.8 . . ?
O101 C106 C105 110.21(16) . . ?
O101 C106 H10G 109.6 . . ?
O101 C106 H10H 109.6 . . ?
C105 C106 H10G 109.6 . . ?
C105 C106 H10H 109.6 . . ?
H10G C106 H10H 108.1 . . ?
O111 C112 H11A 109.6 . . ?
O111 C112 H11B 109.6 . . ?
O111 C112 C116 110.36(17) . 3_676 ?
H11A C112 H11B 108.1 . . ?
C116 C112 H11A 109.6 3_676 . ?
C116 C112 H11B 109.6 3_676 . ?
O111 C116 C112 109.96(17) . 3_676 ?
O111 C116 H11C 109.7 . . ?
O111 C116 H11D 109.7 . . ?
C112 C116 H11C 109.7 3_676 . ?
C112 C116 H11D 109.7 3_676 . ?
H11C C116 H11D 108.2 . . ?
O121 C122 C122 110.24(17) . 2 ?
O121 C122 H12A 109.6 . . ?
O121 C122 H12B 109.6 . . ?
C122 C122 H12A 109.6 2 . ?
C122 C122 H12B 109.6 2 . ?
H12A C122 H12B 108.1 . . ?
O121 C126 C126 110.11(18) . 2 ?
O121 C126 H12C 109.6 . . ?
O121 C126 H12D 109.6 . . ?
C126 C126 H12C 109.6 2 . ?
C126 C126 H12D 109.6 2 . ?
H12C C126 H12D 108.2 . . ?
O131 C132 C132 110.85(13) . 2_655 ?
O131 C132 H13A 109.5 . . ?
O131 C132 H13B 109.5 . . ?
C132 C132 H13A 109.5 2_655 . ?
C132 C132 H13B 109.5 2_655 . ?
H13A C132 H13B 108.1 . . ?
O131 C136 C136 110.64(13) . 2_655 ?
O131 C136 H13C 109.5 . . ?
O131 C136 H13D 109.5 . . ?
C136 C136 H13C 109.5 2_655 . ?
C136 C136 H13D 109.5 2_655 . ?
H13C C136 H13D 108.1 . . ?
O141 C142 H14A 109.6 . . ?
O141 C142 H14B 109.6 . . ?
O141 C142 C143 110.24(15) . . ?
H14A C142 H14B 108.1 . . ?
C143 C142 H14A 109.6 . . ?
C143 C142 H14B 109.6 . . ?
O144 C143 C142 110.20(15) . . ?
O144 C143 H14C 109.6 . . ?
O144 C143 H14D 109.6 . . ?
C142 C143 H14C 109.6 . . ?
C142 C143 H14D 109.6 . . ?
H14C C143 H14D 108.1 . . ?
O144 C145 H14E 109.6 . . ?
O144 C145 H14F 109.6 . . ?
O144 C145 C146 110.13(15) . . ?
H14E C145 H14F 108.1 . . ?
C146 C145 H14E 109.6 . . ?
C146 C145 H14F 109.6 . . ?
O141 C146 C145 110.64(15) . . ?
O141 C146 H14G 109.5 . . ?
O141 C146 H14H 109.5 . . ?
C145 C146 H14G 109.5 . . ?
C145 C146 H14H 109.5 . . ?
H14G C146 H14H 108.1 . . ?
O151 C152 H15A 109.6 . . ?
O151 C152 H15B 109.6 . . ?
O151 C152 C156 110.25(17) . 3_665 ?
H15A C152 H15B 108.1 . . ?
C156 C152 H15A 109.6 3_665 . ?
C156 C152 H15B 109.6 3_665 . ?
O151 C156 C152 110.28(17) . 3_665 ?
O151 C156 H15C 109.6 . . ?
O151 C156 H15D 109.6 . . ?
C152 C156 H15C 109.6 3_665 . ?
C152 C156 H15D 109.6 3_665 . ?
H15C C156 H15D 108.1 . . ?
O161 C162 C162 110.87(15) . 2 ?
O161 C162 H16A 109.5 . . ?
O161 C162 H16B 109.5 . . ?
C162 C162 H16A 109.5 2 . ?
C162 C162 H16B 109.5 2 . ?
H16A C162 H16B 108.1 . . ?
O161 C166 C166 110.49(16) . 2 ?
O161 C166 H16C 109.6 . . ?
O161 C166 H16D 109.6 . . ?
C166 C166 H16C 109.6 2 . ?
C166 C166 H16D 109.6 2 . ?
H16C C166 H16D 108.1 . . ?
O171 C172 H17A 109.2 . . ?
O171 C172 H17B 109.2 . . ?
C172 C172 O171 112(2) 2 . ?
C172 C172 H17A 109.2 2 . ?
C172 C172 H17B 109.2 2 . ?
H17A C172 H17B 107.9 . . ?
O171 C176 H17C 108.8 . . ?
O171 C176 H17D 108.8 . . ?
C176 C176 O171 114(2) 2 . ?
C176 C176 H17C 108.8 2 . ?
C176 C176 H17D 108.8 2 . ?
H17C C176 H17D 107.7 . . ?

_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 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.849
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dioxane/pentane'
####################################################################### 
# 
# 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_tBuOMe
_database_code_depnum_ccdc_archive 'CCDC 2310152'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Ag F5 O3'
_chemical_formula_sum            'C12 H12 Ag F5 O3'
_chemical_formula_weight         407.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.59808(5)
_cell_length_b                   10.23969(10)
_cell_length_c                   12.79989(10)
_cell_angle_alpha                97.6393(7)
_cell_angle_beta                 96.3916(7)
_cell_angle_gamma                102.3278(7)
_cell_volume                     703.010(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17620
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.5410
_cell_measurement_theta_min      3.5260
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.488
_exptl_absorpt_coefficient_mu    12.145
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 0 0.0111
0 6 0 0.0111
-4 2 -1 0.0298
4 -2 -2 0.0308
0 0 -8 0.0331
0 0 8 0.0239
-3 1 5 0.0347
0 -4 -5 0.0257
3 -5 -2 0.0265
2 -5 5 0.0349
-3 -2 -1 0.0283
-2 -4 -2 0.0224

_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.022
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.1287 -6.2758 -0.4847 0.0253 0.9866 -0.1610
0.1287 6.2758 0.4847 -0.0253 -0.9866 0.1610
-3.5243 1.8343 -1.0972 0.9942 -0.0246 -0.1043
3.5855 -1.7091 -2.1151 -0.9586 0.0249 -0.2836
0.0848 0.3573 -8.2334 0.1113 0.0002 -0.9938
0.0592 -0.4284 8.1998 -0.1506 0.0008 0.9886
-3.0125 1.2645 5.3042 0.7477 -0.0207 0.6637
0.2055 -4.2376 -5.4417 0.0195 0.6836 -0.7296
2.5608 -5.3320 -1.7305 -0.6929 0.6574 -0.2962
1.9043 -4.8819 4.9687 -0.6194 0.5843 0.5244
-3.0695 -1.5459 -1.3311 0.8630 0.4691 -0.1876
-2.0183 -3.8462 -2.0127 0.5777 0.7561 -0.3075

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         3.521
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -13.00   0.50    0.05    --  -87.58  57.00-150.00   82
  2  ω   -112.00 -20.00   0.50    0.05    --  -87.58  77.00 -60.00  184
  3  ω   -112.00 -20.00   0.50    0.05    --  -87.58  77.00   0.00  184
  4  ω    -27.00  26.00   0.50    0.05    --  -51.89  38.00-120.00  106
  5  ω    -54.00 -13.00   0.50    0.05    --  -87.58  57.00 120.00   82
  6  ω   -112.00 -20.00   0.50    0.05    --  -87.58  77.00 150.00  184
  7  ω    -51.00 -23.00   0.50    0.05    --   14.00 144.00  96.78   56
  8  ω     14.00  42.00   0.50    0.05    --   46.00  90.00  42.48   56
  9  ω     15.00  42.00   0.50    0.05    --   46.00  89.00 -50.20   54
 10  ω     80.00 173.00   0.50    0.05    --  102.12 125.00-180.00  186
 11  ω     36.00 176.00   0.50    0.05    --  102.12  11.00 111.00  280
 12  ω     78.00 169.00   0.50    0.05    --  102.12  77.00 120.00  182
 13  ω     28.00 119.00   0.50    0.05    --   52.14  77.00 150.00  182
 14  ω     78.00 111.00   0.50    0.05    --  102.12  77.00  30.00   66
 15  ω     78.00 169.00   0.50    0.05    --  102.12  77.00-120.00  182
 16  ω     78.00 169.00   0.50    0.05    --  102.12  77.00-150.00  182
 17  ω     85.00 176.00   0.50    0.05    --  102.12  57.00-180.00  182
 18  ω      8.00 127.00   0.50    0.05    --   52.14  11.00 111.00  238
 19  ω    -23.00  17.00   0.50    0.05    --   52.14 -11.00 -61.00   80
 20  ω     28.00  79.00   0.50    0.05    --  102.12 -57.00-150.00  102
 21  ω     28.00  79.00   0.50    0.05    --  102.12 -57.00 -90.00  102
 22  ω     25.00  52.00   0.50    0.05    --  102.12 -38.00-180.00   54
 23  ω     35.00 127.00   0.50    0.05    --  102.12 -77.00 -90.00  184
 24  ω     25.00  52.00   0.50    0.05    --  102.12 -38.00 -90.00   54
 25  ω     28.00  79.00   0.50    0.05    --  102.12 -57.00  60.00  102
 26  ω     25.00  52.00   0.50    0.05    --  102.12 -38.00 120.00   54
 27  ω     28.00  79.00   0.50    0.05    --  102.12 -57.00 150.00  102
 28  ω     25.00  52.00   0.50    0.05    --  102.12 -38.00  90.00   54
 29  ω     25.00  52.00   0.50    0.05    --  102.12 -38.00 -60.00   54
 30  ω     32.00 111.00   0.50    0.05    --  102.12-125.00  60.00  158
 31  ω     35.00 106.00   0.50    0.05    --  102.12 -99.00 120.00  142
 32  ω     32.00 111.00   0.50    0.05    --  102.12-125.00 -60.00  158
 33  ω     35.00 106.00   0.50    0.05    --  102.12 -99.00 -90.00  142
 34  ω     35.00 106.00   0.50    0.05    --  102.12 -99.00-150.00  142
 35  ω     35.00 106.00   0.50    0.05    --  102.12 -99.00   0.00  142
 36  ω     35.00 106.00   0.50    0.05    --  102.12 -99.00  60.00  142
 37  ω     35.00 106.00   0.50    0.05    --  102.12 -99.00 150.00  142
 38  ω     35.00 106.00   0.50    0.05    --  102.12 -99.00 -60.00  142
 39  ω     35.00 106.00   0.50    0.05    --  102.12 -99.00-180.00  142
 40  ω   -119.00 -27.00   0.50    0.05    --  -51.89 -77.00 -90.00  184
 41  ω   -150.00 -58.00   0.50    0.05    --  -82.00 -76.00  75.72  184
 42  ω   -155.00 -63.00   0.50    0.05    --  -87.58 -77.00  60.00  184
 43  ω   -155.00 -63.00   0.50    0.05    --  -87.58 -77.00   0.00  184
 44  ω   -151.00 -60.00   0.50    0.05    --  -82.00 -73.00  95.07  182
 45  ω   -165.00 -75.00   0.50    0.05    --  -95.50 -71.00 -71.03  180
 46  ω   -142.00 -51.00   0.50    0.05    --  -74.00 -75.00 -73.42  182
 47  ω   -147.00 -56.00   0.50    0.05    --  -78.00 -72.00-163.34  182
 48  ω   -155.00 -63.00   0.50    0.05    --  -87.58 -77.00-180.00  184
 49  ω   -145.00 -53.00   0.50    0.05    --  -70.00 -53.00-149.12  184
 50  ω   -146.00 -55.00   0.50    0.05    --  -78.00 -75.00-126.02  182
 51  ω   -169.00 -77.00   0.50    0.05    --  -95.50 -61.00 -39.06  184
 52  ω   -127.00  15.00   0.50    0.05    --  -51.89 -11.00 -61.00  284
 53  ω   -163.00 -21.00   0.50    0.05    --  -87.58 -11.00 -61.00  284
 54  ω   -148.00 -58.00   0.50    0.05    --  -78.00 -69.00   7.01  180
 55  ω   -149.00 -58.00   0.50    0.05    --  -78.00 -67.00 120.16  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2755577000
_diffrn_orient_matrix_UB_12      0.0028802000
_diffrn_orient_matrix_UB_13      -0.0162289000
_diffrn_orient_matrix_UB_21      -0.0714418000
_diffrn_orient_matrix_UB_22      -0.1551697000
_diffrn_orient_matrix_UB_23      -0.0074905000
_diffrn_orient_matrix_UB_31      0.0002747000
_diffrn_orient_matrix_UB_32      0.0162701000
_diffrn_orient_matrix_UB_33      0.1214107000
_diffrn_oxdiff_digest_frames     
;
01c2b8fda053fdd44a7a996c3e941ae0d20818811c5
;
_diffrn_oxdiff_digest_hkl        
;
01b3e0d848605525452a9d9c43a9087a51395d
;
_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                2791
_reflns_number_total             2849
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         0.393
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0135
_refine_ls_restrained_S_all      1.055
_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)+(0.0141P)²+0.3702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0327
_refine_ls_wR_factor_ref         0.0328
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C)
;
_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
Ag1 Ag 0.18287(2) 0.49133(2) 0.43195(2) 0.01777(4) Uani 1 1 d . . . . .
F20 F 0.78851(16) 0.81880(9) 0.64066(7) 0.02447(19) Uani 1 1 d . . . . .
F21 F 1.16241(17) 0.93648(10) 0.79753(9) 0.0351(2) Uani 1 1 d . . . . .
F22 F 1.1329(2) 0.88869(12) 0.99910(9) 0.0432(3) Uani 1 1 d . . . . .
F23 F 0.7201(2) 0.72657(15) 1.04508(8) 0.0511(3) Uani 1 1 d . . . . .
F24 F 0.34322(18) 0.60718(12) 0.88969(8) 0.0369(2) Uani 1 1 d . . . . .
O11 O 0.42238(18) 0.57410(11) 0.59052(8) 0.0198(2) Uani 1 1 d . . . . .
O13 O 0.13533(18) 0.63766(11) 0.68197(8) 0.0199(2) Uani 1 1 d . . . . .
O31 O 0.2062(2) 0.72082(11) 0.37777(9) 0.0240(2) Uani 1 1 d . . . . .
C12 C 0.3513(3) 0.63346(14) 0.66948(11) 0.0157(3) Uani 1 1 d . . . . .
C14 C 0.5536(3) 0.70811(14) 0.75943(11) 0.0166(3) Uani 1 1 d . . . . .
C15 C 0.7665(3) 0.79295(14) 0.73955(12) 0.0184(3) Uani 1 1 d . . . . .
C16 C 0.9601(3) 0.85469(15) 0.81917(13) 0.0234(3) Uani 1 1 d . . . . .
C17 C 0.9444(3) 0.83116(18) 0.92133(14) 0.0285(4) Uani 1 1 d . . . . .
C18 C 0.7345(3) 0.74877(19) 0.94471(13) 0.0301(4) Uani 1 1 d . . . . .
C19 C 0.5417(3) 0.68894(17) 0.86419(13) 0.0239(3) Uani 1 1 d . . . . .
C32 C 0.3505(3) 0.74706(17) 0.29210(14) 0.0251(3) Uani 1 1 d . . . . .
C33 C 0.2397(4) 0.62426(19) 0.20584(15) 0.0340(4) Uani 1 1 d . . . . .
H33A H 0.2537 0.5414 0.2340 0.051 Uiso 1 1 calc GR . . . .
H33B H 0.3290 0.6312 0.1444 0.051 Uiso 1 1 calc GR . . . .
H33C H 0.0651 0.6214 0.1837 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.6222(3) 0.7559(2) 0.33007(17) 0.0382(4) Uani 1 1 d . . . . .
H34A H 0.6890 0.8378 0.3830 0.057 Uiso 1 1 calc GR . . . .
H34B H 0.7143 0.7598 0.2693 0.057 Uiso 1 1 calc GR . . . .
H34C H 0.6380 0.6760 0.3623 0.057 Uiso 1 1 calc GR . . . .
C35 C 0.3175(3) 0.87619(18) 0.25139(15) 0.0297(4) Uani 1 1 d . . . . .
H35A H 0.1409 0.8737 0.2365 0.044 Uiso 1 1 calc GR . . . .
H35B H 0.3917 0.8831 0.1859 0.044 Uiso 1 1 calc GR . . . .
H35C H 0.3986 0.9548 0.3056 0.044 Uiso 1 1 calc GR . . . .
C36 C 0.2458(3) 0.82800(17) 0.46554(14) 0.0300(4) Uani 1 1 d . . . . .
H36A H 0.1439 0.7987 0.5194 0.045 Uiso 1 1 calc GR . . . .
H36B H 0.2002 0.9072 0.4409 0.045 Uiso 1 1 calc GR . . . .
H36C H 0.4205 0.8519 0.4967 0.045 Uiso 1 1 calc GR . . . .


_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 Ag1 2.8505(2) 2_566 ?
Ag1 O11 2.2555(10) . ?
Ag1 O11 2.4774(10) 2_666 ?
Ag1 O13 2.2246(10) 2_566 ?
Ag1 O31 2.5184(11) . ?
F20 C15 1.3405(18) . ?
F21 C16 1.3368(18) . ?
F22 C17 1.3404(18) . ?
F23 C18 1.342(2) . ?
F24 C19 1.3408(18) . ?
O11 Ag1 2.4775(10) 2_666 ?
O11 C12 1.2563(18) . ?
O13 Ag1 2.2246(10) 2_566 ?
O13 C12 1.2463(17) . ?
O31 C32 1.4528(19) . ?
O31 C36 1.424(2) . ?
C12 C14 1.5161(19) . ?
C14 C15 1.387(2) . ?
C14 C19 1.388(2) . ?
C15 C16 1.379(2) . ?
C16 C17 1.370(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.380(2) . ?
C32 C33 1.527(2) . ?
C32 C34 1.524(2) . ?
C32 C35 1.523(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
O11 Ag1 Ag1 145.98(3) 2_666 2_566 ?
O11 Ag1 Ag1 79.07(3) . 2_566 ?
O11 Ag1 O11 75.91(4) . 2_666 ?
O11 Ag1 O31 108.44(4) 2_666 . ?
O11 Ag1 O31 94.23(4) . . ?
O13 Ag1 Ag1 83.52(3) 2_566 2_566 ?
O13 Ag1 O11 157.22(4) 2_566 . ?
O13 Ag1 O11 112.88(4) 2_566 2_666 ?
O13 Ag1 O31 102.13(4) 2_566 . ?
O31 Ag1 Ag1 95.98(3) . 2_566 ?
Ag1 O11 Ag1 104.09(4) . 2_666 ?
C12 O11 Ag1 131.65(9) . 2_666 ?
C12 O11 Ag1 124.19(9) . . ?
C12 O13 Ag1 120.60(9) . 2_566 ?
C32 O31 Ag1 114.72(9) . . ?
C36 O31 Ag1 113.63(9) . . ?
C36 O31 C32 116.22(12) . . ?
O11 C12 C14 115.62(12) . . ?
O13 C12 O11 127.53(13) . . ?
O13 C12 C14 116.85(12) . . ?
C15 C14 C12 121.17(13) . . ?
C15 C14 C19 116.90(13) . . ?
C19 C14 C12 121.83(13) . . ?
F20 C15 C14 120.19(13) . . ?
F20 C15 C16 117.64(13) . . ?
C16 C15 C14 122.16(14) . . ?
F21 C16 C15 120.74(15) . . ?
F21 C16 C17 119.86(14) . . ?
C17 C16 C15 119.40(15) . . ?
F22 C17 C16 120.00(16) . . ?
F22 C17 C18 119.76(16) . . ?
C16 C17 C18 120.24(14) . . ?
F23 C18 C17 119.90(15) . . ?
F23 C18 C19 120.57(16) . . ?
C17 C18 C19 119.53(15) . . ?
F24 C19 C14 120.49(13) . . ?
F24 C19 C18 117.73(14) . . ?
C18 C19 C14 121.74(15) . . ?
O31 C32 C33 103.12(13) . . ?
O31 C32 C34 109.95(14) . . ?
O31 C32 C35 111.06(13) . . ?
C34 C32 C33 111.69(15) . . ?
C35 C32 C33 110.09(15) . . ?
C35 C32 C34 110.71(14) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O31 C36 H36A 109.5 . . ?
O31 C36 H36B 109.5 . . ?
O31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 1.138
_oxdiff_exptl_absorpt_empirical_full_min 0.918
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methyl tert-butyl ether/pentane'
####################################################################### 
# 
# 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_R_Carvone
_database_code_depnum_ccdc_archive 'CCDC 2311134'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-11-29 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT090_1_R_Carvone         
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.53 Note  
RESPONSE: A high redundancy of 
data was collected to facilitate 
the accurate determination of the 
Flack parameter for this chiral 
natural product derivative. 
Unfortunately, the entirety of the 
R-carvone molecule was found to 
be disordered over two positions, 
the modelling of which caused the 
data-to-parameter ratio to be 
less than ideal. However, the 
identity of the structure was 
clearly established without issue.
;
_vrf_PLAT042_1_R_Carvone         
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: The disorder of 
the propenyl group in an 
already disordered fragment 
necessitated the use of 
non-standard part numbers 
(i.e., part 3), which has 
understandably confused 
Checkcif with respect to 
the moiety formula of the 
model.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 Ag2 F10 O5'
_chemical_formula_sum            'C24 H14 Ag2 F10 O5'
_chemical_formula_weight         788.09
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   17.79831(19)
_cell_length_b                   5.58069(5)
_cell_length_c                   25.9618(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.5758(10)
_cell_angle_gamma                90
_cell_volume                     2495.71(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19440
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.1290
_cell_measurement_theta_min      3.4970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.482
_diffrn_reflns_theta_min         3.518
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -5.00   0.50    0.05    --   14.00 114.00 -17.74   52
  2  ω      4.00  34.00   0.50    0.05    --   38.00  94.00  -2.62   60
  3  ω     15.00  42.00   0.50    0.05    --   46.00  89.00 175.16   54
  4  ω      8.00  42.00   0.50    0.05    --   38.00  87.00  97.03   68
  5  ω     28.00 119.00   0.50    0.05    --   52.14  77.00  30.00  182
  6  ω     39.00 130.00   0.50    0.05    --   62.00  75.00  93.47  182
  7  ω     78.00 169.00   0.50    0.05    --  102.08  77.00   0.00  182
  8  ω     28.00 119.00   0.50    0.05    --   52.14  77.00 -90.00  182
  9  ω     42.00 133.00   0.50    0.05    --   66.00  77.00-169.20  182
 10  ω     88.00 176.00   0.50    0.05    --  102.08  38.00 -30.00  176
 11  ω     46.00 138.00   0.50    0.05    --   70.00  76.00 -51.42  184
 12  ω     85.00 176.00   0.50    0.05    --  102.08  57.00  60.00  182
 13  ω     88.00 176.00   0.50    0.05    --  102.08  38.00 120.00  176
 14  ω     81.00 173.00   0.50    0.05    --  102.08 124.00  37.00  184
 15  ω     80.00 173.00   0.50    0.05    --  102.08 125.00   0.00  186
 16  ω     64.00 166.00   0.50    0.05    --  102.08 148.00-158.00  204
 17  ω     80.00 173.00   0.50    0.05    --  102.08 125.00 150.00  186
 18  ω     25.00  52.00   0.50    0.05    --  102.08 -38.00  90.00   54
 19  ω     28.00  79.00   0.50    0.05    --  102.08 -57.00  90.00  102
 20  ω     25.00  52.00   0.50    0.05    --  102.08 -38.00  30.00   54
 21  ω     28.00  79.00   0.50    0.05    --  102.08 -57.00-180.00  102
 22  ω     25.00  52.00   0.50    0.05    --  102.08 -38.00 -90.00   54
 23  ω     28.00  79.00   0.50    0.05    --  102.08 -57.00 -30.00  102
 24  ω     28.00  79.00   0.50    0.05    --  102.08 -57.00  30.00  102
 25  ω     25.00  52.00   0.50    0.05    --  102.08 -38.00 120.00   54
 26  ω     35.00 106.00   0.50    0.05    --  102.08 -99.00  60.00  142
 27  ω     19.00 104.00   0.50    0.05    --   52.14-124.00 -41.00  170
 28  ω     32.00 111.00   0.50    0.05    --  102.08-125.00 -60.00  158
 29  ω     32.00 111.00   0.50    0.05    --  102.08-125.00 -30.00  158
 30  ω     32.00 111.00   0.50    0.05    --  102.08-124.00 -41.00  158
 31  ω     35.00 106.00   0.50    0.05    --  102.08 -99.00-150.00  142
 32  ω     35.00 106.00   0.50    0.05    --  102.08 -99.00 -30.00  142
 33  ω     35.00 106.00   0.50    0.05    --  102.08 -99.00-180.00  142
 34  ω     35.00 106.00   0.50    0.05    --  102.08 -99.00   0.00  142
 35  ω     35.00 106.00   0.50    0.05    --  102.08 -99.00 -60.00  142
 36  ω     35.00 106.00   0.50    0.05    --  102.08 -99.00 120.00  142
 37  ω     32.00 120.00   0.50    0.05    --   52.14-148.00 154.00  176
 38  ω     33.00 128.00   0.50    0.05    --  102.08-148.00 154.00  190
 39  ω     -4.00  25.00   0.50    0.05    --  -51.89  19.00   0.00   58
 40  ω     -4.00  25.00   0.50    0.05    --  -51.89  19.00  90.00   58
 41  ω    -54.00 -13.00   0.50    0.05    --  -87.61  57.00  30.00   82
 42  ω    -54.00 -13.00   0.50    0.05    --  -87.61  57.00   0.00   82
 43  ω     -4.00  25.00   0.50    0.05    --  -51.89  19.00  60.00   58
 44  ω     -4.00  25.00   0.50    0.05    --  -51.89  19.00 150.00   58
 45  ω    -54.00 -13.00   0.50    0.05    --  -87.61  57.00-120.00   82
 46  ω     -4.00  25.00   0.50    0.05    --  -51.89  19.00-180.00   58
 47  ω    -54.00 -13.00   0.50    0.05    --  -87.61  57.00-150.00   82
 48  ω   -128.00 -25.00   0.50    0.05    --  -87.61 148.00-158.00  206
 49  ω   -164.00 -73.00   0.50    0.05    --  -95.50 -74.00-104.61  182
 50  ω   -137.00 -45.00   0.50    0.05    --  -70.00 -77.00  -2.83  184
 51  ω   -151.00 -60.00   0.50    0.05    --  -82.00 -72.00 165.94  182
 52  ω   -166.00-119.00   0.50    0.05    --  -95.50 -69.00 151.26   94
 53  ω   -121.00 -58.00   0.50    0.05    --  -51.89-148.00 154.00  126
 54  ω   -157.00 -58.00   0.50    0.05    --  -87.61-148.00 154.00  198
 55  ω   -122.00 -75.00   0.50    0.05    --  -51.89-124.00 -41.00   94
 56  ω   -158.00 -75.00   0.50    0.05    --  -87.61-124.00 -41.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0081914000
_diffrn_orient_matrix_UB_12      0.2749093000
_diffrn_orient_matrix_UB_13      0.0015492000
_diffrn_orient_matrix_UB_21      0.0315668000
_diffrn_orient_matrix_UB_22      -0.0095861000
_diffrn_orient_matrix_UB_23      0.0609372000
_diffrn_orient_matrix_UB_31      0.0832776000
_diffrn_orient_matrix_UB_32      -0.0234577000
_diffrn_orient_matrix_UB_33      -0.0066392000
_diffrn_oxdiff_digest_frames     
;
012047cce390550a4ebb3924f6e4a141ba073002b06
;
_diffrn_oxdiff_digest_hkl        
;
01c790cd13631318627279fffe9faa2a1819fa
;
_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         0.803
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4748
_reflns_number_total             5084
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         0.277
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 2002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         5084
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.020
_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)+(0.0258P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C126 \\sim C129 \\sim C130 \\sim C131 \\sim C140 \\sim C141: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
3. Others
 Sof(Ag3)=Sof(Ag4)=Sof(O121)=Sof(C122)=Sof(C123)=Sof(C124)=Sof(H124)=Sof(C125)=
 Sof(H12A)=Sof(H12B)=Sof(C126)=Sof(H126)=Sof(C127)=Sof(H12C)=Sof(H12D)=
 Sof(C128)=Sof(H12E)=Sof(H12F)=Sof(H12G)=Sof(C129)=1-FVAR(1)
 Sof(Ag1)=Sof(Ag2)=Sof(O101)=Sof(C102)=Sof(C103)=Sof(C104)=Sof(H104)=Sof(C105)=
 Sof(H10A)=Sof(H10B)=Sof(C106)=Sof(H106)=Sof(C107)=Sof(H10C)=Sof(H10D)=
 Sof(C108)=Sof(H10E)=Sof(H10F)=Sof(H10G)=Sof(C109)=Sof(C110)=Sof(H11A)=
 Sof(H11B)=Sof(C111)=Sof(H11C)=Sof(H11D)=Sof(H11E)=FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(H14D)=Sof(H14E)=Sof(C140)=Sof(C141)=0.51051*
 (1-FVAR(3))
 Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(C131)=Sof(H13C)=Sof(H13D)=Sof(H13E)=0.51051*
 FVAR(3)
 Fixed X: H14A(0.37569) H14B(0.42795) H14C(0.437599) H14D(0.367841)
 H14E(0.35248)
 Fixed Y: H14A(0.95237) H14B(0.896549) H14C(0.40167) H14D(0.4928) H14E(0.29155)
 Fixed Z: H14A(0.288529) H14B(0.34881) H14C(0.36406) H14D(0.3877) H14E(0.34234)
4.a Ternary CH refined with riding coordinates:
 C126(H126), C106(H106)
4.b Secondary CH2 refined with riding coordinates:
 C125(H12A,H12B), C127(H12C,H12D), C105(H10A,H10B), C107(H10C,H10D)
4.c Aromatic/amide H refined with riding coordinates:
 C124(H124), C104(H104)
4.d X=CH2 refined with riding coordinates:
 C130(H13A,H13B), C110(H11A,H11B)
4.e Idealised Me refined as rotating group:
 C128(H12E,H12F,H12G), C131(H13C,H13D,H13E), C108(H10E,H10F,H10G), C111(H11C,
 H11D,H11E)
;
_atom_sites_solution_hydrogens   mixed
_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
Ag1 Ag 0.49908(6) 0.6345(2) 0.28243(4) 0.0273(2) Uani 0.4895(15) 1 d . . P A 1
Ag2 Ag 0.51270(5) 1.04881(10) 0.21281(2) 0.0267(2) Uani 0.4895(15) 1 d . . P A
1
Ag3 Ag 0.52663(6) 0.6230(2) 0.27752(4) 0.02340(19) Uani 0.5105(15) 1 d . . P A
2
Ag4 Ag 0.46935(5) 1.04395(9) 0.22343(2) 0.0251(2) Uani 0.5105(15) 1 d . . P A 2
F20 F 0.53493(13) 1.0223(6) 0.43874(8) 0.0428(6) Uani 1 1 d . . . . .
F21 F 0.58640(14) 1.3042(6) 0.52390(9) 0.0514(8) Uani 1 1 d . . . . .
F22 F 0.68337(13) 1.6746(5) 0.51955(8) 0.0429(7) Uani 1 1 d . . . . .
F23 F 0.73331(13) 1.7489(5) 0.43060(9) 0.0414(6) Uani 1 1 d . . . . .
F24 F 0.68345(12) 1.4661(5) 0.34513(8) 0.0342(6) Uani 1 1 d . . . . .
F40 F 0.32708(11) 0.1921(5) 0.15404(8) 0.0343(6) Uani 1 1 d . . . . .
F41 F 0.27497(14) -0.0849(5) 0.06849(10) 0.0492(7) Uani 1 1 d . . . . .
F42 F 0.31599(14) 0.0051(6) -0.02290(9) 0.0479(7) Uani 1 1 d . . . . .
F43 F 0.40733(14) 0.3903(6) -0.02925(8) 0.0514(8) Uani 1 1 d . . . . .
F44 F 0.45979(13) 0.6718(5) 0.05542(8) 0.0412(7) Uani 1 1 d . . . . .
O11 O 0.57484(14) 0.8700(6) 0.34455(10) 0.0279(6) Uani 1 1 d . . . . .
O13 O 0.54497(15) 1.2064(5) 0.29704(9) 0.0319(7) Uani 1 1 d . . . . .
O31 O 0.45788(13) 0.4637(5) 0.20062(9) 0.0252(6) Uani 1 1 d . . . . .
O33 O 0.43332(17) 0.8029(6) 0.15313(11) 0.0382(7) Uani 1 1 d . . . . .
C12 C 0.57210(18) 1.0904(8) 0.33903(12) 0.0242(8) Uani 1 1 d . . . . .
C14 C 0.60589(19) 1.2390(7) 0.38836(13) 0.0229(7) Uani 1 1 d . . . . .
C15 C 0.5837(2) 1.1997(8) 0.43531(14) 0.0297(9) Uani 1 1 d . . . . .
C16 C 0.6096(2) 1.3444(9) 0.47954(14) 0.0333(10) Uani 1 1 d . . . . .
C17 C 0.6587(2) 1.5308(9) 0.47726(14) 0.0310(8) Uani 1 1 d . . . . .
C18 C 0.68374(19) 1.5704(8) 0.43200(14) 0.0282(8) Uani 1 1 d . . . . .
C19 C 0.6572(2) 1.4230(8) 0.38850(13) 0.0256(8) Uani 1 1 d . . . . .
C32 C 0.43260(18) 0.5821(8) 0.15859(12) 0.0230(8) Uani 1 1 d . . . . .
C34 C 0.39761(17) 0.4361(7) 0.10876(12) 0.0189(7) Uani 1 1 d . . . . .
C35 C 0.34947(18) 0.2436(8) 0.10960(13) 0.0230(8) Uani 1 1 d . . . . .
C36 C 0.32151(19) 0.0998(8) 0.06601(13) 0.0292(8) Uani 1 1 d . . . . .
C37 C 0.3417(2) 0.1464(9) 0.01923(13) 0.0312(9) Uani 1 1 d . . . . .
C38 C 0.3879(2) 0.3405(9) 0.01641(13) 0.0305(9) Uani 1 1 d . . . . .
C39 C 0.41492(19) 0.4835(8) 0.06026(13) 0.0256(8) Uani 1 1 d . . . . .
O121 O 0.1220(3) 0.2355(12) 0.2253(2) 0.0383(15) Uani 0.5105(15) 1 d . . P A 2
C122 C 0.1693(4) 0.3923(17) 0.2242(3) 0.0305(18) Uani 0.5105(15) 1 d . . P A 2
C123 C 0.1693(9) 0.513(5) 0.1768(10) 0.032(4) Uani 0.5105(15) 1 d . . P A 2
C124 C 0.2254(4) 0.6733(16) 0.1730(3) 0.039(2) Uani 0.5105(15) 1 d . . P A 2
H124 H 0.2244 0.7430 0.1395 0.047 Uiso 0.5105(15) 1 calc R . P A 2
C125 C 0.2886(5) 0.7415(18) 0.2206(4) 0.041(2) Uani 0.5105(15) 1 d . . P A 2
H12A H 0.2739 0.8924 0.2356 0.050 Uiso 0.5105(15) 1 calc R . P A 2
H12B H 0.3367 0.7720 0.2092 0.050 Uiso 0.5105(15) 1 calc R . P A 2
C126 C 0.3047(4) 0.5512(14) 0.2638(3) 0.0303(16) Uani 0.5105(15) 1 d . U P A 2
H126 H 0.3265 0.4084 0.2493 0.036 Uiso 0.5105(15) 1 calc R . P A 2
C127 C 0.2269(6) 0.474(2) 0.2750(5) 0.032(3) Uani 0.5105(15) 1 d . . P A 2
H12C H 0.2363 0.3410 0.3012 0.038 Uiso 0.5105(15) 1 calc R . P A 2
H12D H 0.2046 0.6099 0.2907 0.038 Uiso 0.5105(15) 1 calc R . P A 2
C128 C 0.1061(5) 0.441(2) 0.1263(4) 0.055(3) Uani 0.5105(15) 1 d . . P A 2
H12E H 0.1149 0.2750 0.1167 0.082 Uiso 0.5105(15) 1 calc GR . P A 2
H12F H 0.1088 0.5474 0.0968 0.082 Uiso 0.5105(15) 1 calc GR . P A 2
H12G H 0.0547 0.4536 0.1334 0.082 Uiso 0.5105(15) 1 calc GR . P A 2
C129 C 0.3621(6) 0.623(2) 0.3143(4) 0.038(2) Uani 0.5105(15) 1 d . U P A 2
C130 C 0.417(2) 0.466(9) 0.3466(12) 0.047(9) Uani 0.156(12) 1 d . U P A 2
H13A H 0.4197 0.3030 0.3365 0.056 Uiso 0.156(12) 1 calc R . P A 2
H13B H 0.4520 0.5242 0.3781 0.056 Uiso 0.156(12) 1 calc R . P A 2
H14A H 0.3757 0.9524 0.2885 0.056 Uiso 0.355(12) 1 d R . P A 3
H14B H 0.4279 0.8965 0.3488 0.056 Uiso 0.355(12) 1 d R . P A 3
H14C H 0.4376 0.4017 0.3641 0.070 Uiso 0.355(12) 1 d R . P A 3
H14D H 0.3678 0.4928 0.3877 0.070 Uiso 0.355(12) 1 d R . P A 3
H14E H 0.3525 0.2915 0.3423 0.070 Uiso 0.355(12) 1 d R . P A 3
C131 C 0.3651(14) 0.871(6) 0.3458(15) 0.049(10) Uani 0.156(12) 1 d . U P A 2
H13C H 0.3748 1.0028 0.3233 0.074 Uiso 0.156(12) 1 calc GR . P A 2
H13D H 0.4070 0.8649 0.3785 0.074 Uiso 0.156(12) 1 calc GR . P A 2
H13E H 0.3155 0.8972 0.3548 0.074 Uiso 0.156(12) 1 calc GR . P A 2
C140 C 0.3920(7) 0.843(3) 0.3173(5) 0.046(4) Uani 0.355(12) 1 d . U P A 3
C141 C 0.3814(12) 0.439(4) 0.3554(6) 0.053(5) Uani 0.355(12) 1 d . U P A 3
O101 O 0.3675(3) 0.9415(13) 0.2762(2) 0.0406(16) Uani 0.4895(15) 1 d . . P A 1
C102 C 0.3190(4) 0.7781(17) 0.2742(3) 0.0291(18) Uani 0.4895(15) 1 d . . P A 1
C103 C 0.3291(6) 0.600(3) 0.3166(4) 0.039(3) Uani 0.4895(15) 1 d . . P A 1
C104 C 0.2781(4) 0.4204(18) 0.3120(3) 0.036(2) Uani 0.4895(15) 1 d . . P A 1
H104 H 0.2848 0.3086 0.3404 0.043 Uiso 0.4895(15) 1 calc R . P A 1
C105 C 0.2102(7) 0.386(2) 0.2641(5) 0.030(2) Uani 0.4895(15) 1 d . . P A 1
H10A H 0.1623 0.4420 0.2731 0.037 Uiso 0.4895(15) 1 calc R . P A 1
H10B H 0.2041 0.2127 0.2559 0.037 Uiso 0.4895(15) 1 calc R . P A 1
C106 C 0.2190(4) 0.5177(15) 0.2149(3) 0.0301(17) Uani 0.4895(15) 1 d . . P A 1
H106 H 0.2625 0.4372 0.2037 0.036 Uiso 0.4895(15) 1 calc R . P A 1
C107 C 0.2461(5) 0.7740(17) 0.2302(3) 0.0312(18) Uani 0.4895(15) 1 d . . P A 1
H10C H 0.2553 0.8570 0.1986 0.037 Uiso 0.4895(15) 1 calc R . P A 1
H10D H 0.2047 0.8617 0.2417 0.037 Uiso 0.4895(15) 1 calc R . P A 1
C108 C 0.3975(6) 0.630(3) 0.3647(4) 0.061(4) Uani 0.4895(15) 1 d . . P A 1
H10E H 0.4446 0.6614 0.3528 0.092 Uiso 0.4895(15) 1 calc GR . P A 1
H10F H 0.4043 0.4834 0.3861 0.092 Uiso 0.4895(15) 1 calc GR . P A 1
H10G H 0.3876 0.7652 0.3862 0.092 Uiso 0.4895(15) 1 calc GR . P A 1
C109 C 0.1466(9) 0.499(5) 0.1665(10) 0.026(3) Uani 0.4895(15) 1 d . . P A 1
C110 C 0.0995(5) 0.6836(19) 0.1520(3) 0.036(2) Uani 0.4895(15) 1 d . . P A 1
H11A H 0.0525 0.6643 0.1252 0.043 Uiso 0.4895(15) 1 calc R . P A 1
H11B H 0.1126 0.8355 0.1683 0.043 Uiso 0.4895(15) 1 calc R . P A 1
C111 C 0.1325(5) 0.256(2) 0.1441(4) 0.048(3) Uani 0.4895(15) 1 d . . P A 1
H11C H 0.1749 0.2107 0.1282 0.071 Uiso 0.4895(15) 1 calc GR . P A 1
H11D H 0.0832 0.2538 0.1168 0.071 Uiso 0.4895(15) 1 calc GR . P A 1
H11E H 0.1300 0.1431 0.1725 0.071 Uiso 0.4895(15) 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.9819(15) . ?
Ag1 O11 2.247(3) . ?
Ag1 O13 2.523(3) 1_545 ?
Ag1 O31 2.275(3) . ?
Ag2 O13 2.292(3) . ?
Ag2 O31 2.501(3) 1_565 ?
Ag2 O33 2.276(3) . ?
Ag2 C110 2.583(7) 3 ?
Ag3 Ag4 2.7945(12) . ?
Ag3 O11 2.216(3) . ?
Ag3 O13 2.385(3) 1_545 ?
Ag3 O31 2.246(3) . ?
Ag3 O121 2.506(5) 3 ?
Ag4 O13 2.234(2) . ?
Ag4 O31 2.412(3) 1_565 ?
Ag4 O33 2.228(3) . ?
F20 C15 1.334(5) . ?
F21 C16 1.337(4) . ?
F22 C17 1.342(4) . ?
F23 C18 1.337(5) . ?
F24 C19 1.345(4) . ?
F40 C35 1.343(4) . ?
F41 C36 1.334(5) . ?
F42 C37 1.333(4) . ?
F43 C38 1.345(4) . ?
F44 C39 1.345(5) . ?
O11 C12 1.238(6) . ?
O13 Ag1 2.523(3) 1_565 ?
O13 Ag3 2.384(3) 1_565 ?
O13 C12 1.255(4) . ?
O31 Ag2 2.501(3) 1_545 ?
O31 Ag4 2.412(3) 1_545 ?
O31 C32 1.258(4) . ?
O33 C32 1.241(6) . ?
C12 C14 1.517(5) . ?
C14 C15 1.390(5) . ?
C14 C19 1.374(5) . ?
C15 C16 1.385(5) . ?
C16 C17 1.369(6) . ?
C17 C18 1.375(5) . ?
C18 C19 1.381(5) . ?
C32 C34 1.523(5) . ?
C34 C35 1.378(5) . ?
C34 C39 1.395(4) . ?
C35 C36 1.374(5) . ?
C36 C37 1.376(5) . ?
C37 C38 1.373(6) . ?
C38 C39 1.374(5) . ?
O121 Ag3 2.506(5) 3_445 ?
O121 C122 1.218(11) . ?
C122 C123 1.40(3) . ?
C122 C127 1.522(13) . ?
C123 C124 1.36(3) . ?
C123 C128 1.552(17) . ?
C124 H124 0.9500 . ?
C124 C125 1.495(13) . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?
C125 C126 1.519(11) . ?
C126 H126 1.0000 . ?
C126 C127 1.547(12) . ?
C126 C129 1.499(13) . ?
C127 H12C 0.9900 . ?
C127 H12D 0.9900 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C128 H12G 0.9800 . ?
C129 C130 1.42(4) . ?
C129 C131 1.60(3) . ?
C129 C140 1.333(18) . ?
C129 C141 1.46(2) . ?
C130 H13A 0.9500 . ?
C130 H13B 0.9500 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C140 H14A 0.952(16) . ?
C140 H14B 0.950(12) . ?
C141 H14C 0.99(2) . ?
C141 H14D 0.976(19) . ?
C141 H14E 0.99(2) . ?
O101 C102 1.247(11) . ?
C102 C103 1.461(14) . ?
C102 C107 1.498(11) . ?
C103 C104 1.336(15) . ?
C103 C108 1.518(14) . ?
C104 H104 0.9500 . ?
C104 C105 1.512(13) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C105 C106 1.514(15) . ?
C106 H106 1.0000 . ?
C106 C107 1.529(12) . ?
C106 C109 1.560(15) . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C109 C110 1.32(3) . ?
C109 C111 1.47(3) . ?
C110 Ag2 2.583(7) 3_445 ?
C110 H11A 0.9500 . ?
C110 H11B 0.9500 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 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
O11 Ag1 Ag2 81.72(8) . . ?
O11 Ag1 O13 109.44(11) . 1_545 ?
O11 Ag1 O31 155.41(10) . . ?
O13 Ag1 Ag2 138.84(8) 1_545 . ?
O31 Ag1 Ag2 79.35(8) . . ?
O31 Ag1 O13 76.09(9) . 1_545 ?
O13 Ag2 Ag1 76.01(8) . . ?
O13 Ag2 O31 76.22(9) . 1_565 ?
O13 Ag2 C110 115.3(2) . 3 ?
O31 Ag2 Ag1 134.89(7) 1_565 . ?
O31 Ag2 C110 85.8(2) 1_565 3 ?
O33 Ag2 Ag1 79.28(8) . . ?
O33 Ag2 O13 147.63(11) . . ?
O33 Ag2 O31 108.45(10) . 1_565 ?
O33 Ag2 C110 97.1(2) . 3 ?
C110 Ag2 Ag1 138.5(2) 3 . ?
O11 Ag3 Ag4 83.80(8) . . ?
O11 Ag3 O13 115.73(11) . 1_545 ?
O11 Ag3 O31 163.90(12) . . ?
O11 Ag3 O121 95.06(16) . 3 ?
O13 Ag3 Ag4 159.98(7) 1_545 . ?
O13 Ag3 O121 106.51(17) 1_545 3 ?
O31 Ag3 Ag4 80.67(8) . . ?
O31 Ag3 O13 79.50(10) . 1_545 ?
O31 Ag3 O121 84.82(15) . 3 ?
O121 Ag3 Ag4 74.25(15) 3 . ?
O13 Ag4 Ag3 81.15(8) . . ?
O13 Ag4 O31 79.14(9) . 1_565 ?
O31 Ag4 Ag3 159.61(6) 1_565 . ?
O33 Ag4 Ag3 84.12(8) . . ?
O33 Ag4 O13 158.93(11) . . ?
O33 Ag4 O31 113.33(10) . 1_565 ?
C12 O11 Ag1 119.9(2) . . ?
C12 O11 Ag3 122.1(2) . . ?
Ag2 O13 Ag1 103.07(10) . 1_565 ?
Ag4 O13 Ag3 101.13(10) . 1_565 ?
C12 O13 Ag1 131.2(2) . 1_565 ?
C12 O13 Ag2 125.4(3) . . ?
C12 O13 Ag3 133.6(3) . 1_565 ?
C12 O13 Ag4 123.4(3) . . ?
Ag1 O31 Ag2 104.24(9) . 1_545 ?
Ag3 O31 Ag4 99.95(9) . 1_545 ?
C32 O31 Ag1 123.4(3) . . ?
C32 O31 Ag2 129.7(2) . 1_545 ?
C32 O31 Ag3 124.0(3) . . ?
C32 O31 Ag4 135.5(2) . 1_545 ?
C32 O33 Ag2 122.9(2) . . ?
C32 O33 Ag4 121.0(2) . . ?
O11 C12 O13 127.5(4) . . ?
O11 C12 C14 116.7(3) . . ?
O13 C12 C14 115.8(4) . . ?
C15 C14 C12 120.9(3) . . ?
C19 C14 C12 122.2(3) . . ?
C19 C14 C15 116.8(3) . . ?
F20 C15 C14 120.6(3) . . ?
F20 C15 C16 117.7(3) . . ?
C16 C15 C14 121.7(4) . . ?
F21 C16 C15 120.4(4) . . ?
F21 C16 C17 120.2(4) . . ?
C17 C16 C15 119.4(3) . . ?
F22 C17 C16 120.0(3) . . ?
F22 C17 C18 119.5(4) . . ?
C16 C17 C18 120.4(4) . . ?
F23 C18 C17 120.1(3) . . ?
F23 C18 C19 120.9(3) . . ?
C17 C18 C19 119.0(4) . . ?
F24 C19 C14 120.1(3) . . ?
F24 C19 C18 117.3(3) . . ?
C14 C19 C18 122.5(3) . . ?
O31 C32 C34 115.9(4) . . ?
O33 C32 O31 127.5(4) . . ?
O33 C32 C34 116.6(3) . . ?
C35 C34 C32 121.8(3) . . ?
C35 C34 C39 116.2(3) . . ?
C39 C34 C32 122.0(3) . . ?
F40 C35 C34 120.0(3) . . ?
F40 C35 C36 117.3(3) . . ?
C36 C35 C34 122.7(3) . . ?
F41 C36 C35 120.8(3) . . ?
F41 C36 C37 119.5(4) . . ?
C35 C36 C37 119.7(4) . . ?
F42 C37 C36 120.0(4) . . ?
F42 C37 C38 120.7(3) . . ?
C38 C37 C36 119.3(4) . . ?
F43 C38 C37 120.0(3) . . ?
F43 C38 C39 119.7(4) . . ?
C37 C38 C39 120.2(3) . . ?
F44 C39 C34 120.2(3) . . ?
F44 C39 C38 117.9(3) . . ?
C38 C39 C34 121.8(4) . . ?
C122 O121 Ag3 139.2(6) . 3_445 ?
O121 C122 C123 121.2(10) . . ?
O121 C122 C127 120.9(8) . . ?
C123 C122 C127 117.9(11) . . ?
C122 C123 C128 117.1(17) . . ?
C124 C123 C122 122.8(13) . . ?
C124 C123 C128 120(2) . . ?
C123 C124 H124 119.4 . . ?
C123 C124 C125 121.3(12) . . ?
C125 C124 H124 119.4 . . ?
C124 C125 H12A 108.9 . . ?
C124 C125 H12B 108.9 . . ?
C124 C125 C126 113.3(7) . . ?
H12A C125 H12B 107.7 . . ?
C126 C125 H12A 108.9 . . ?
C126 C125 H12B 108.9 . . ?
C125 C126 H126 107.4 . . ?
C125 C126 C127 108.8(7) . . ?
C127 C126 H126 107.4 . . ?
C129 C126 C125 114.8(8) . . ?
C129 C126 H126 107.4 . . ?
C129 C126 C127 110.8(7) . . ?
C122 C127 C126 111.1(9) . . ?
C122 C127 H12C 109.4 . . ?
C122 C127 H12D 109.4 . . ?
C126 C127 H12C 109.4 . . ?
C126 C127 H12D 109.4 . . ?
H12C C127 H12D 108.0 . . ?
C123 C128 H12E 109.5 . . ?
C123 C128 H12F 109.5 . . ?
C123 C128 H12G 109.5 . . ?
H12E C128 H12F 109.5 . . ?
H12E C128 H12G 109.5 . . ?
H12F C128 H12G 109.5 . . ?
C126 C129 C131 127.3(15) . . ?
C130 C129 C126 125(2) . . ?
C130 C129 C131 108(2) . . ?
C140 C129 C141 126.0(12) . . ?
C129 C130 H13A 120.0 . . ?
C129 C130 H13B 120.0 . . ?
H13A C130 H13B 120.0 . . ?
C129 C131 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H14A C140 H14B 118.7(15) . . ?
H14C C141 H14D 108.8(14) . . ?
H14C C141 H14E 108(2) . . ?
H14D C141 H14E 109.3(19) . . ?
O101 C102 C103 120.9(8) . . ?
O101 C102 C107 120.0(8) . . ?
C103 C102 C107 118.9(8) . . ?
C102 C103 C108 117.7(10) . . ?
C104 C103 C102 119.4(9) . . ?
C104 C103 C108 122.9(10) . . ?
C103 C104 H104 118.2 . . ?
C103 C104 C105 123.5(9) . . ?
C105 C104 H104 118.2 . . ?
C104 C105 H10A 108.8 . . ?
C104 C105 H10B 108.8 . . ?
C104 C105 C106 113.7(8) . . ?
H10A C105 H10B 107.7 . . ?
C106 C105 H10A 108.8 . . ?
C106 C105 H10B 108.8 . . ?
C105 C106 H106 106.2 . . ?
C105 C106 C107 109.2(7) . . ?
C105 C106 C109 114.1(13) . . ?
C107 C106 H106 106.2 . . ?
C107 C106 C109 114.4(12) . . ?
C109 C106 H106 106.2 . . ?
C102 C107 C106 111.6(8) . . ?
C102 C107 H10C 109.3 . . ?
C102 C107 H10D 109.3 . . ?
C106 C107 H10C 109.3 . . ?
C106 C107 H10D 109.3 . . ?
H10C C107 H10D 108.0 . . ?
C103 C108 H10E 109.5 . . ?
C103 C108 H10F 109.5 . . ?
C103 C108 H10G 109.5 . . ?
H10E C108 H10F 109.5 . . ?
H10E C108 H10G 109.5 . . ?
H10F C108 H10G 109.5 . . ?
C110 C109 C106 121.0(18) . . ?
C110 C109 C111 124.8(11) . . ?
C111 C109 C106 113.8(17) . . ?
Ag2 C110 H11A 82.1 3_445 . ?
Ag2 C110 H11B 96.0 3_445 . ?
C109 C110 Ag2 91.9(13) . 3_445 ?
C109 C110 H11A 120.0 . . ?
C109 C110 H11B 120.0 . . ?
H11A C110 H11B 120.0 . . ?
C109 C111 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 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 2.495
_oxdiff_exptl_absorpt_empirical_full_min 0.742
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: R-carvone/pentane'
####################################################################### 
# 
# 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_pXylene
_database_code_depnum_ccdc_archive 'CCDC 2310157'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H10 Ag F5 O2'
_chemical_formula_sum            'C15 H10 Ag F5 O2'
_chemical_formula_weight         425.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.69500(10)
_cell_length_b                   17.0008(3)
_cell_length_c                   14.7939(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.036(2)
_cell_angle_gamma                90
_cell_volume                     1421.55(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9567
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.2570
_cell_measurement_theta_min      3.9660
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.119
_exptl_absorpt_coefficient_mu    12.002
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 -8 0.0093
0 6 8 0.0073
4 1 0 0.1498
-4 -1 0 0.1498
0 -8 6 0.0177
0 8 -6 0.0097

_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.017
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0383 -5.5230 -8.2464 0.0252 0.9845 -0.1733
0.0383 5.5230 8.2464 -0.0252 -0.9845 0.1733
3.6451 1.2695 -0.0251 -0.9663 -0.1808 -0.1831
-3.6451 -1.2695 0.0251 0.9663 0.1808 0.1831
-0.0522 -8.2341 6.3565 -0.1604 -0.0269 0.9867
0.0522 8.2341 -6.3565 0.1604 0.0269 -0.9867

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17363
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         3.978
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  -5.00   0.50    0.10    --  -89.36  45.00 -90.00   64
  2  ω    -51.00  -7.00   0.50    0.10    --  -89.36  55.00  -6.00   88
  3  ω    -37.00  -5.00   0.50    0.10    --  -89.36  45.00  60.00   64
  4  ω    -37.00  -5.00   0.50    0.10    --  -89.36  45.00  90.00   64
  5  ω    -37.00  -5.00   0.50    0.10    --  -89.36  45.00 120.00   64
  6  ω    -37.00  -5.00   0.50    0.10    --  -89.36  45.00 150.00   64
  7  ω    -37.00  -5.00   0.50    0.10    --  -89.36  45.00-180.00   64
  8  ω     -4.00  45.00   0.50    0.05    --  -41.67  19.00 -30.00   98
  9  ω     -4.00  45.00   0.50    0.05    --  -41.67  19.00 -90.00   98
 10  ω    -51.00  40.00   0.50    0.05    --  -41.67  55.00  -6.00  182
 11  ω     -4.00  45.00   0.50    0.05    --  -41.67  19.00  60.00   98
 12  ω     -4.00  45.00   0.50    0.05    --  -41.67  19.00 120.00   98
 13  ω      5.00 116.00   0.50    0.05    --   42.36  77.00  60.00  222
 14  ω     82.00 176.00   0.50    0.10    --  113.01  61.00 -90.00  188
 15  ω     87.00 176.00   0.50    0.10    --  113.01  45.00 -60.00  178
 16  ω     84.00 176.00   0.50    0.10    --  113.01  55.00  -6.00  184
 17  ω     13.00 124.00   0.50    0.05    --   42.36  55.00  -6.00  222
 18  ω     32.00 105.00   0.50    0.10    --  113.01 -95.00-180.00  146
 19  ω     32.00 105.00   0.50    0.10    --  113.01 -95.00-120.00  146
 20  ω     46.00 129.00   0.50    0.05    --   42.36-178.00 -90.00  166
 21  ω     33.00 111.00   0.50    0.10    --  113.01-125.00 150.00  156
 22  ω     33.00  86.00   0.50    0.10    --  113.01 -61.00  60.00  106
 23  ω     33.00  86.00   0.50    0.10    --  113.01 -61.00 120.00  106
 24  ω     33.00  86.00   0.50    0.10    --  113.01 -61.00 -60.00  106
 25  ω     33.00  86.00   0.50    0.10    --  113.01 -61.00-120.00  106
 26  ω     31.00  76.00   0.50    0.10    --  113.01 -55.00-149.00   90
 27  ω     33.00  86.00   0.50    0.10    --  113.01 -61.00-180.00  106
 28  ω     28.00  62.00   0.50    0.10    --  113.01 -45.00-120.00   68
 29  ω    -45.00  29.00   0.50    0.05    --   42.36 -19.00  60.00  148
 30  ω     28.00  62.00   0.50    0.10    --  113.01 -45.00 150.00   68
 31  ω     28.00  62.00   0.50    0.10    --  113.01 -45.00  90.00   68
 32  ω     28.00  62.00   0.50    0.10    --  113.01 -45.00  60.00   68
 33  ω    -39.00  72.00   0.50    0.05    --   42.36 -55.00-149.00  222
 34  ω   -123.00 -12.00   0.50    0.05    --  -41.67 -55.00-149.00  222
 35  ω   -171.00 -60.00   0.50    0.10    --  -89.36 -55.00-149.00  222
 36  ω   -169.00 -74.00   0.50    0.10    --  -89.36-125.00-180.00  190
 37  ω   -115.00  -4.00   0.50    0.05    --  -41.67 -77.00 120.00  222
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2697210000
_diffrn_orient_matrix_UB_12      0.0130474000
_diffrn_orient_matrix_UB_13      -0.0105477000
_diffrn_orient_matrix_UB_21      -0.0298015000
_diffrn_orient_matrix_UB_22      -0.0584070000
_diffrn_orient_matrix_UB_23      -0.0801338000
_diffrn_orient_matrix_UB_31      -0.0260399000
_diffrn_orient_matrix_UB_32      -0.0681239000
_diffrn_orient_matrix_UB_33      0.0667639000
_diffrn_oxdiff_digest_frames     
;
01c0c8cffd0ba0c9bce91114ead3f636c8047720723
;
_diffrn_oxdiff_digest_hkl        
;
01e3581cbe6df55a1ad509935070437c87b7ac
;
_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                2660
_reflns_number_total             2902
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         0.456
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+0.9506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0592
_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.a Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C105(H105), C106(H106)
2.b Idealised Me refined as rotating group:
 C107(H10A,H10B,H10C), C108(H10D,H10E,H10F)
;
_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
Ag1 Ag 0.31603(3) 0.49055(2) 0.56048(2) 0.02197(7) Uani 1 1 d . . . . .
F20 F 0.8023(3) 0.51241(9) 0.83919(10) 0.0332(4) Uani 1 1 d . . . . .
F21 F 1.1400(3) 0.56410(11) 0.96819(9) 0.0414(4) Uani 1 1 d . . . . .
F22 F 1.4955(3) 0.65658(9) 0.92313(9) 0.0311(3) Uani 1 1 d . . . . .
F23 F 1.4995(2) 0.70334(8) 0.74782(9) 0.0264(3) Uani 1 1 d . . . . .
F24 F 1.1592(2) 0.65721(8) 0.61883(9) 0.0245(3) Uani 1 1 d . . . . .
O11 O 0.5837(3) 0.54422(10) 0.66149(10) 0.0223(3) Uani 1 1 d . . . . .
O13 O 0.8835(3) 0.52628(10) 0.57817(10) 0.0208(3) Uani 1 1 d . . . . .
C12 C 0.7958(4) 0.54751(13) 0.64819(14) 0.0174(4) Uani 1 1 d . . . . .
C14 C 0.9701(4) 0.58161(13) 0.72380(15) 0.0185(4) Uani 1 1 d . . . . .
C15 C 0.9689(4) 0.56101(15) 0.81430(16) 0.0234(5) Uani 1 1 d . . . . .
C16 C 1.1426(5) 0.58641(15) 0.88164(16) 0.0267(5) Uani 1 1 d . . . . .
C17 C 1.3227(4) 0.63365(14) 0.85900(16) 0.0231(5) Uani 1 1 d . . . . .
C18 C 1.3252(4) 0.65703(13) 0.77002(15) 0.0200(5) Uani 1 1 d . . . . .
C19 C 1.1495(4) 0.63166(13) 0.70430(15) 0.0184(4) Uani 1 1 d . . . . .
C101 C 0.3813(5) 0.30850(14) 0.57657(17) 0.0256(5) Uani 1 1 d . . . . .
C102 C 0.1796(4) 0.34699(14) 0.60043(17) 0.0238(5) Uani 1 1 d . . . . .
H102 H 0.0479 0.3555 0.5555 0.029 Uiso 1 1 calc R . . . .
C103 C 0.1707(4) 0.37284(14) 0.68930(17) 0.0247(5) Uani 1 1 d . . . . .
H103 H 0.0334 0.3994 0.7039 0.030 Uiso 1 1 calc R . . . .
C104 C 0.3598(5) 0.36054(14) 0.75745(17) 0.0258(5) Uani 1 1 d . . . . .
C105 C 0.5582(5) 0.32305(15) 0.73310(18) 0.0285(5) Uani 1 1 d . . . . .
H105 H 0.6900 0.3147 0.7780 0.034 Uiso 1 1 calc R . . . .
C106 C 0.5695(5) 0.29731(15) 0.64445(17) 0.0277(5) Uani 1 1 d . . . . .
H106 H 0.7084 0.2716 0.6301 0.033 Uiso 1 1 calc R . . . .
C107 C 0.3885(5) 0.27694(17) 0.48161(17) 0.0321(6) Uani 1 1 d . . . . .
H10A H 0.2312 0.2577 0.4572 0.048 Uiso 1 1 calc GR . . . .
H10B H 0.5025 0.2336 0.4836 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.4365 0.3190 0.4424 0.048 Uiso 1 1 calc GR . . . .
C108 C 0.3447(6) 0.38569(18) 0.85434(19) 0.0375(6) Uani 1 1 d . . . . .
H10D H 0.4392 0.4334 0.8678 0.056 Uiso 1 1 calc GR . . . .
H10E H 0.4058 0.3436 0.8960 0.056 Uiso 1 1 calc GR . . . .
H10F H 0.1794 0.3964 0.8622 0.056 Uiso 1 1 calc GR . . . .


_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 Ag1 2.9351(3) 3_666 ?
Ag1 O11 2.1981(15) . ?
Ag1 O13 2.2382(16) 3_666 ?
Ag1 O13 2.5813(17) 1_455 ?
Ag1 C102 2.650(2) . ?
F20 C15 1.343(3) . ?
F21 C16 1.337(3) . ?
F22 C17 1.338(3) . ?
F23 C18 1.339(3) . ?
F24 C19 1.344(3) . ?
O11 C12 1.249(3) . ?
O13 Ag1 2.5813(16) 1_655 ?
O13 Ag1 2.2381(15) 3_666 ?
O13 C12 1.257(3) . ?
C12 C14 1.517(3) . ?
C14 C15 1.385(3) . ?
C14 C19 1.387(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.376(4) . ?
C17 C18 1.377(3) . ?
C18 C19 1.376(3) . ?
C101 C102 1.404(4) . ?
C101 C106 1.389(4) . ?
C101 C107 1.509(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.393(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.398(3) . ?
C104 C105 1.383(4) . ?
C104 C108 1.508(4) . ?
C105 H105 0.9500 . ?
C105 C106 1.392(4) . ?
C106 H106 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 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
O11 Ag1 Ag1 83.20(4) . 3_666 ?
O11 Ag1 O13 115.11(5) . 1_455 ?
O11 Ag1 O13 155.24(6) . 3_666 ?
O11 Ag1 C102 115.38(7) . . ?
O13 Ag1 Ag1 142.89(4) 1_455 3_666 ?
O13 Ag1 Ag1 77.03(4) 3_666 3_666 ?
O13 Ag1 O13 74.89(6) 3_666 1_455 ?
O13 Ag1 C102 87.52(7) 3_666 . ?
O13 Ag1 C102 83.38(7) 1_455 . ?
C102 Ag1 Ag1 119.17(6) . 3_666 ?
C12 O11 Ag1 121.01(14) . . ?
Ag1 O13 Ag1 105.11(6) 3_666 1_655 ?
C12 O13 Ag1 129.17(14) . 1_655 ?
C12 O13 Ag1 125.71(14) . 3_666 ?
O11 C12 O13 127.4(2) . . ?
O11 C12 C14 117.34(19) . . ?
O13 C12 C14 115.30(19) . . ?
C15 C14 C12 122.4(2) . . ?
C15 C14 C19 116.6(2) . . ?
C19 C14 C12 120.89(19) . . ?
F20 C15 C14 120.5(2) . . ?
F20 C15 C16 117.5(2) . . ?
C16 C15 C14 122.0(2) . . ?
F21 C16 C15 120.6(2) . . ?
F21 C16 C17 119.7(2) . . ?
C17 C16 C15 119.7(2) . . ?
F22 C17 C16 120.2(2) . . ?
F22 C17 C18 120.1(2) . . ?
C16 C17 C18 119.8(2) . . ?
F23 C18 C17 119.9(2) . . ?
F23 C18 C19 120.5(2) . . ?
C19 C18 C17 119.6(2) . . ?
F24 C19 C14 120.7(2) . . ?
F24 C19 C18 116.9(2) . . ?
C18 C19 C14 122.4(2) . . ?
C102 C101 C107 121.1(2) . . ?
C106 C101 C102 117.7(2) . . ?
C106 C101 C107 121.2(2) . . ?
Ag1 C102 H102 86.1 . . ?
C101 C102 Ag1 95.86(15) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 Ag1 88.02(15) . . ?
C103 C102 C101 120.7(2) . . ?
C103 C102 H102 119.7 . . ?
C102 C103 H103 119.4 . . ?
C102 C103 C104 121.3(2) . . ?
C104 C103 H103 119.4 . . ?
C103 C104 C108 121.0(2) . . ?
C105 C104 C103 117.6(2) . . ?
C105 C104 C108 121.4(2) . . ?
C104 C105 H105 119.2 . . ?
C104 C105 C106 121.6(2) . . ?
C106 C105 H105 119.2 . . ?
C101 C106 C105 121.2(2) . . ?
C101 C106 H106 119.4 . . ?
C105 C106 H106 119.4 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C104 C108 H10D 109.5 . . ?
C104 C108 H10E 109.5 . . ?
C104 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 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 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.777
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: p-xylene/pentane'
####################################################################### 
# 
# 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_MeOAc
_database_code_depnum_ccdc_archive 'CCDC 2310158'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H6 Ag2 F10 O6, C14 Ag2 F10 O4'
_chemical_formula_sum            'C31 H6 Ag4 F20 O10'
_chemical_formula_weight         1349.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.5552(2)
_cell_length_b                   16.0610(7)
_cell_length_c                   20.9338(6)
_cell_angle_alpha                74.645(3)
_cell_angle_beta                 89.103(3)
_cell_angle_gamma                80.350(3)
_cell_volume                     1774.79(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4642
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.2390
_cell_measurement_theta_min      3.1390
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.260
_exptl_absorpt_coefficient_mu    18.998
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 7 0.0093
0 7 -7 0.0023
4 2 -1 0.0392
-4 -2 1 0.0562
0 8 11 0.0060
0 -8 -11 0.0010

_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.007
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -7.0267 6.9881 -0.0410 0.0244 -0.9933
0.0000 7.0267 -6.9881 0.0410 -0.0244 0.9933
3.9952 1.9977 -1.0017 -1.1030 -0.0798 0.1176
-3.9952 -1.9977 1.0017 1.1030 0.0798 -0.1176
0.0020 8.0022 11.0033 -0.0108 0.9928 0.1061
-0.0020 -8.0022 -11.0033 0.0108 -0.9928 -0.1061

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24928
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.479
_diffrn_reflns_theta_min         2.190
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   4.00   0.50    0.40    --  -51.51  59.00 163.00   52
  2  ω   -104.00 -79.00   0.50    0.40    --  -51.51 -59.00  23.00   50
  3  ω     34.00 121.00   0.50    0.40    --   51.89  59.00 163.00  174
  4  ω    -21.00  58.00   0.50    0.40    --   51.89 -59.00  23.00  158
  5  ω   -161.00 -95.00   0.50    1.65    --  -87.58 -59.00  23.00  132
  6  ω    -56.00 -20.00   0.50    1.65    --  -87.58  59.00 163.00   72
  7  ω     95.00 175.00   0.50    1.65    --  102.12  59.00 163.00  160
  8  ω     32.00  58.00   0.50    1.65    --  102.12 -59.00  23.00   52
  9  ω     -3.00  23.00   0.50    0.40    --  -51.51  19.00 -30.00   52
 10  ω   -122.00 -76.00   0.50    0.40    --  -51.51-125.00 120.00   92
 11  ω     54.00 103.00   0.50    0.40    --   51.89-125.00-120.00   98
 12  ω    -55.00 -21.00   0.50    1.65    --  -87.58  77.00 -30.00   68
 13  ω   -141.00 -86.00   0.50    1.65    --  -87.58 -99.00 150.00  110
 14  ω    -92.00 -60.00   0.50    1.65    --  -87.58  77.00 -30.00   64
 15  ω   -132.00 -78.00   0.50    1.65    --  -87.58 -38.00  60.00  108
 16  ω    -53.00 -13.00   0.50    1.65    --  -87.58  57.00-120.00   80
 17  ω     26.00  51.00   0.50    1.65    --  102.12 -38.00-150.00   50
 18  ω     37.00  95.00   0.50    1.65    --  102.12 -77.00   0.00  116
 19  ω     52.00 104.00   0.50    1.65    --  102.12 -99.00 150.00  104
 20  ω     80.00 106.00   0.50    1.65    --  102.12 -99.00 -60.00   52
 21  ω     26.00  51.00   0.50    1.65    --  102.12 -38.00  90.00   50
 22  ω    130.00 163.00   0.50    1.65    --  102.12  19.00  30.00   66
 23  ω     82.00 130.00   0.50    1.65    --  102.12 125.00  30.00   96
 24  ω     81.00 106.00   0.50    1.65    --  102.12 -99.00-150.00   50
 25  ω     82.00 133.00   0.50    1.65    --  102.12 125.00  90.00  102
 26  ω     36.00  76.00   0.50    1.65    --  102.12 -99.00-150.00   80
 27  ω     60.00 105.00   0.50    1.65    --  102.12 -99.00-180.00   90
 28  ω    147.00 173.00   0.50    1.65    --  102.12 125.00  90.00   52
 29  ω    119.00 162.00   0.50    1.65    --  102.12  19.00 120.00   86
 30  ω     40.00 106.00   0.50    1.65    --  102.12 -99.00 120.00  132
 31  ω     32.00  86.00   0.50    1.65    --  102.12-125.00 -60.00  108
 32  ω     70.00 106.00   0.50    1.65    --  102.12 -99.00  60.00   72
 33  ω     32.00  68.00   0.50    1.65    --  102.12-125.00-150.00   72
 34  ω     47.00  75.00   0.50    1.65    --  102.12 -57.00 -90.00   56
 35  ω     25.00  50.00   0.50    1.65    --  102.12 -38.00  30.00   50
 36  ω     92.00 118.00   0.50    1.65    --  102.12  19.00  30.00   52
 37  ω     33.00  70.00   0.50    1.65    --  102.12-125.00 -90.00   74
 38  ω     35.00  79.00   0.50    1.65    --  102.12 -57.00  30.00   88
 39  ω     70.00 103.00   0.50    1.65    --  102.12  19.00 120.00   66
 40  ω     26.00  51.00   0.50    1.65    --  102.12 -38.00-180.00   50
 41  ω     57.00 104.00   0.50    1.65    --  102.12 -99.00-120.00   94
 42  ω     40.00 111.00   0.50    1.65    --  102.12-125.00 -30.00  142
 43  ω     27.00  52.00   0.50    1.65    --  102.12 -38.00 -90.00   50
 44  ω     41.00 107.00   0.50    1.65    --  107.25-105.00   4.27  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2782603000
_diffrn_orient_matrix_UB_12      0.0028514000
_diffrn_orient_matrix_UB_13      -0.0030052000
_diffrn_orient_matrix_UB_21      -0.0315083000
_diffrn_orient_matrix_UB_22      0.0500582000
_diffrn_orient_matrix_UB_23      0.0538307000
_diffrn_orient_matrix_UB_31      -0.0279199000
_diffrn_orient_matrix_UB_32      0.0875972000
_diffrn_orient_matrix_UB_33      -0.0540621000
_diffrn_oxdiff_digest_frames     
;
017ad6d70c35dfe7c56a7c9213761cd3ab03754db65
;
_diffrn_oxdiff_digest_hkl        
;
01c20e68cea893217da5fcbca26e766c0a4893
;
_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                4740
_reflns_number_total             7191
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         0.800
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.011
_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)+(0.0303P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C104(H10A,H10B,H10C), C105(H10D,H10E,H10F)
;
_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
Ag1 Ag 0.56915(9) 0.46948(4) 0.08336(2) 0.02686(13) Uani 1 1 d . . . . .
Ag2 Ag 0.95563(9) 0.56825(4) 0.03829(3) 0.02918(14) Uani 1 1 d . . . . .
Ag3 Ag 0.89812(9) 0.09743(4) 0.47056(3) 0.02841(13) Uani 1 1 d . . . . .
Ag4 Ag 0.50635(10) 0.03353(4) 0.42590(3) 0.03306(14) Uani 1 1 d . . . . .
F20 F 0.0252(7) 0.7350(3) -0.06778(19) 0.0338(10) Uani 1 1 d . . . . .
F21 F -0.3069(9) 0.8768(3) -0.0668(3) 0.0561(14) Uani 1 1 d . . . . .
F22 F -0.2698(9) 0.9662(3) 0.0249(3) 0.0604(14) Uani 1 1 d . . . . .
F23 F 0.1093(9) 0.9161(4) 0.1138(3) 0.0560(13) Uani 1 1 d . . . . .
F24 F 0.4411(8) 0.7746(3) 0.1148(2) 0.0440(11) Uani 1 1 d . . . . .
F40 F 1.0859(8) 0.3870(3) 0.27639(18) 0.0404(11) Uani 1 1 d . . . . .
F41 F 1.4480(8) 0.2972(3) 0.36367(19) 0.0455(12) Uani 1 1 d . . . . .
F42 F 1.8285(8) 0.1922(3) 0.32514(19) 0.0404(11) Uani 1 1 d . . . . .
F43 F 1.8411(8) 0.1767(3) 0.2004(2) 0.0361(10) Uani 1 1 d . . . . .
F44 F 1.4790(7) 0.2655(3) 0.11214(19) 0.0331(10) Uani 1 1 d . . . . .
F60 F 0.4594(9) 0.2597(3) 0.6052(2) 0.0458(12) Uani 1 1 d . . . . .
F61 F 0.1481(11) 0.3927(4) 0.6291(3) 0.0642(15) Uani 1 1 d . . . . .
F62 F -0.2592(10) 0.4659(4) 0.5501(3) 0.0673(16) Uani 1 1 d . . . . .
F63 F -0.3414(9) 0.4058(4) 0.4444(3) 0.0605(14) Uani 1 1 d . . . . .
F64 F -0.0309(8) 0.2754(3) 0.4179(2) 0.0388(11) Uani 1 1 d . . . . .
F80 F 1.3145(8) 0.0910(3) 0.2849(2) 0.0369(10) Uani 1 1 d . . . . .
F81 F 1.6287(9) 0.0309(4) 0.2018(2) 0.0526(13) Uani 1 1 d . . . . .
F82 F 1.6494(9) -0.1327(4) 0.1889(2) 0.0567(14) Uani 1 1 d . . . . .
F83 F 1.3332(10) -0.2353(3) 0.2555(2) 0.0547(14) Uani 1 1 d . . . . .
F84 F 1.0160(9) -0.1770(3) 0.3377(2) 0.0420(11) Uani 1 1 d . . . . .
O11 O 0.3603(8) 0.6014(3) 0.0177(2) 0.0244(10) Uani 1 1 d . . . . .
O13 O 0.6490(8) 0.6742(3) 0.0370(2) 0.0271(11) Uani 1 1 d . . . . .
O31 O 0.8644(9) 0.3931(3) 0.1557(2) 0.0299(11) Uani 1 1 d . . . . .
O33 O 1.1659(8) 0.4308(3) 0.0865(2) 0.0253(11) Uani 1 1 d . . . . .
O51 O 0.6183(8) 0.1844(3) 0.5068(2) 0.0297(11) Uani 1 1 d . . . . .
O53 O 0.3068(9) 0.1280(3) 0.4781(2) 0.0324(12) Uani 1 1 d . . . . .
O71 O 1.0933(8) 0.0181(3) 0.4063(2) 0.0253(10) Uani 1 1 d . . . . .
O73 O 0.7730(9) -0.0170(4) 0.3614(2) 0.0340(12) Uani 1 1 d . . . . .
O101 O 0.2988(14) 0.5527(5) 0.1668(3) 0.0636(19) Uani 1 1 d . . . . .
O103 O 0.0900(16) 0.6067(5) 0.2408(4) 0.072(2) Uani 1 1 d . . . . .
C12 C 0.4336(13) 0.6695(5) 0.0258(3) 0.0250(15) Uani 1 1 d . . . . .
C14 C 0.2464(13) 0.7499(5) 0.0229(3) 0.0251(15) Uani 1 1 d . . . . .
C15 C 0.0493(13) 0.7781(5) -0.0226(4) 0.0298(17) Uani 1 1 d . . . . .
C16 C -0.1208(14) 0.8502(5) -0.0225(4) 0.0373(19) Uani 1 1 d . . . . .
C17 C -0.1005(15) 0.8965(5) 0.0238(5) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.0890(14) 0.8699(6) 0.0692(4) 0.0394(19) Uani 1 1 d . . . . .
C19 C 0.2594(13) 0.7983(5) 0.0680(4) 0.0324(18) Uani 1 1 d . . . . .
C32 C 1.0837(12) 0.3884(5) 0.1403(3) 0.0233(15) Uani 1 1 d . . . . .
C34 C 1.2736(12) 0.3288(5) 0.1912(3) 0.0245(16) Uani 1 1 d . . . . .
C35 C 1.2665(13) 0.3342(5) 0.2558(3) 0.0298(17) Uani 1 1 d . . . . .
C36 C 1.4531(13) 0.2884(5) 0.3009(3) 0.0306(17) Uani 1 1 d . . . . .
C37 C 1.6420(13) 0.2362(5) 0.2821(3) 0.0297(17) Uani 1 1 d . . . . .
C38 C 1.6534(13) 0.2273(5) 0.2185(3) 0.0273(16) Uani 1 1 d . . . . .
C39 C 1.4660(13) 0.2746(5) 0.1739(3) 0.0241(15) Uani 1 1 d . . . . .
C52 C 0.3976(12) 0.1845(5) 0.4975(3) 0.0230(15) Uani 1 1 d . . . . .
C54 C 0.2259(13) 0.2605(5) 0.5116(3) 0.0268(16) Uani 1 1 d . . . . .
C55 C 0.2611(14) 0.2943(5) 0.5638(3) 0.0313(17) Uani 1 1 d . . . . .
C56 C 0.1036(15) 0.3628(6) 0.5774(4) 0.0397(19) Uani 1 1 d . . . . .
C57 C -0.1000(16) 0.3993(6) 0.5372(4) 0.045(2) Uani 1 1 d . . . . .
C58 C -0.1427(15) 0.3697(6) 0.4835(4) 0.045(2) Uani 1 1 d . . . . .
C59 C 0.0171(13) 0.3009(5) 0.4719(4) 0.0338(18) Uani 1 1 d . . . . .
C72 C 0.9928(12) -0.0114(4) 0.3643(3) 0.0213(14) Uani 1 1 d . . . . .
C74 C 1.1580(12) -0.0410(5) 0.3143(3) 0.0237(15) Uani 1 1 d . . . . .
C75 C 1.3172(13) 0.0100(5) 0.2783(4) 0.0306(17) Uani 1 1 d . . . . .
C76 C 1.4782(14) -0.0195(5) 0.2357(4) 0.0326(18) Uani 1 1 d . . . . .
C77 C 1.4870(14) -0.1023(6) 0.2286(4) 0.0356(18) Uani 1 1 d . . . . .
C78 C 1.3254(15) -0.1547(5) 0.2622(4) 0.0338(17) Uani 1 1 d . . . . .
C79 C 1.1653(14) -0.1232(5) 0.3037(3) 0.0318(18) Uani 1 1 d . . . . .
C102 C 0.281(2) 0.5625(7) 0.2218(5) 0.057(3) Uani 1 1 d . . . . .
C104 C -0.098(2) 0.6500(8) 0.1908(5) 0.070(3) Uani 1 1 d . . . . .
H10A H -0.0277 0.6885 0.1534 0.104 Uiso 1 1 calc GR . . . .
H10B H -0.2275 0.6850 0.2095 0.104 Uiso 1 1 calc GR . . . .
H10C H -0.1661 0.6061 0.1753 0.104 Uiso 1 1 calc GR . . . .
C105 C 0.469(2) 0.5219(8) 0.2779(5) 0.073(3) Uani 1 1 d . . . . .
H10D H 0.6041 0.4848 0.2629 0.109 Uiso 1 1 calc GR . . . .
H10E H 0.3924 0.4862 0.3156 0.109 Uiso 1 1 calc GR . . . .
H10F H 0.5309 0.5684 0.2916 0.109 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.8813(7) . ?
Ag1 O11 2.325(5) . ?
Ag1 O31 2.216(5) . ?
Ag1 O33 2.419(4) 1_455 ?
Ag2 Ag2 3.0155(12) 2_765 ?
Ag2 O11 2.403(4) 1_655 ?
Ag2 O13 2.192(5) . ?
Ag2 O33 2.291(5) . ?
Ag3 Ag3 3.0674(11) 2_756 ?
Ag3 Ag4 2.8257(7) . ?
Ag3 O51 2.177(5) . ?
Ag3 O53 2.418(5) 1_655 ?
Ag3 O71 2.237(5) . ?
Ag4 Ag4 3.0063(11) 2_656 ?
Ag4 O53 2.237(5) . ?
Ag4 O71 2.402(5) 1_455 ?
Ag4 O73 2.189(5) . ?
F20 C15 1.331(9) . ?
F21 C16 1.335(8) . ?
F22 C17 1.341(10) . ?
F23 C18 1.354(10) . ?
F24 C19 1.352(8) . ?
F40 C35 1.344(9) . ?
F41 C36 1.357(8) . ?
F42 C37 1.353(8) . ?
F43 C38 1.326(9) . ?
F44 C39 1.339(8) . ?
F60 C55 1.358(9) . ?
F61 C56 1.337(9) . ?
F62 C57 1.352(9) . ?
F63 C58 1.337(10) . ?
F64 C59 1.344(9) . ?
F80 C75 1.341(9) . ?
F81 C76 1.327(8) . ?
F82 C77 1.336(9) . ?
F83 C78 1.333(9) . ?
F84 C79 1.355(8) . ?
O11 Ag2 2.403(4) 1_455 ?
O11 C12 1.281(8) . ?
O13 C12 1.242(8) . ?
O31 C32 1.250(8) . ?
O33 Ag1 2.419(4) 1_655 ?
O33 C32 1.273(8) . ?
O51 C52 1.244(8) . ?
O53 Ag3 2.418(5) 1_455 ?
O53 C52 1.263(8) . ?
O71 Ag4 2.402(5) 1_655 ?
O71 C72 1.279(8) . ?
O73 C72 1.243(8) . ?
O101 C102 1.203(12) . ?
O103 C102 1.293(13) . ?
O103 C104 1.440(13) . ?
C12 C14 1.504(10) . ?
C14 C15 1.397(9) . ?
C14 C19 1.382(11) . ?
C15 C16 1.367(11) . ?
C16 C17 1.386(12) . ?
C17 C18 1.363(11) . ?
C18 C19 1.368(11) . ?
C32 C34 1.524(9) . ?
C34 C35 1.379(10) . ?
C34 C39 1.369(10) . ?
C35 C36 1.384(10) . ?
C36 C37 1.351(11) . ?
C37 C38 1.374(10) . ?
C38 C39 1.386(10) . ?
C52 C54 1.509(10) . ?
C54 C55 1.373(10) . ?
C54 C59 1.396(10) . ?
C55 C56 1.377(11) . ?
C56 C57 1.371(12) . ?
C57 C58 1.369(13) . ?
C58 C59 1.369(12) . ?
C72 C74 1.500(9) . ?
C74 C75 1.383(10) . ?
C74 C79 1.389(11) . ?
C75 C76 1.371(10) . ?
C76 C77 1.370(11) . ?
C77 C78 1.389(11) . ?
C78 C79 1.363(11) . ?
C102 C105 1.515(15) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 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
O11 Ag1 Ag2 77.19(11) . . ?
O11 Ag1 O33 81.54(15) . 1_455 ?
O31 Ag1 Ag2 79.99(12) . . ?
O31 Ag1 O11 151.54(17) . . ?
O31 Ag1 O33 122.06(16) . 1_455 ?
O33 Ag1 Ag2 157.95(11) 1_455 . ?
Ag1 Ag2 Ag2 78.37(2) . 2_765 ?
O11 Ag2 Ag1 160.00(12) 1_655 . ?
O11 Ag2 Ag2 91.48(12) 1_655 2_765 ?
O13 Ag2 Ag1 79.20(12) . . ?
O13 Ag2 Ag2 132.06(13) . 2_765 ?
O13 Ag2 O11 119.70(17) . 1_655 ?
O13 Ag2 O33 150.40(16) . . ?
O33 Ag2 Ag1 77.41(11) . . ?
O33 Ag2 Ag2 59.43(12) . 2_765 ?
O33 Ag2 O11 82.59(16) . 1_655 ?
Ag4 Ag3 Ag3 83.88(3) . 2_756 ?
O51 Ag3 Ag3 130.14(13) . 2_756 ?
O51 Ag3 Ag4 85.87(13) . . ?
O51 Ag3 O53 113.98(18) . 1_655 ?
O51 Ag3 O71 161.06(17) . . ?
O53 Ag3 Ag3 88.42(13) 1_655 2_756 ?
O53 Ag3 Ag4 158.69(12) 1_655 . ?
O71 Ag3 Ag3 59.89(12) . 2_756 ?
O71 Ag3 Ag4 79.10(12) . . ?
O71 Ag3 O53 79.84(17) . 1_655 ?
Ag3 Ag4 Ag4 76.96(2) . 2_656 ?
O53 Ag4 Ag3 78.84(13) . . ?
O53 Ag4 Ag4 64.50(13) . 2_656 ?
O53 Ag4 O71 80.21(17) . 1_455 ?
O71 Ag4 Ag3 159.03(11) 1_455 . ?
O71 Ag4 Ag4 94.95(10) 1_455 2_656 ?
O73 Ag4 Ag3 85.42(13) . . ?
O73 Ag4 Ag4 126.19(14) . 2_656 ?
O73 Ag4 O53 158.4(2) . . ?
O73 Ag4 O71 114.46(16) . 1_455 ?
Ag1 O11 Ag2 96.89(16) . 1_455 ?
C12 O11 Ag1 114.4(4) . . ?
C12 O11 Ag2 125.2(4) . 1_455 ?
C12 O13 Ag2 123.4(5) . . ?
C32 O31 Ag1 121.0(4) . . ?
Ag2 O33 Ag1 97.36(17) . 1_655 ?
C32 O33 Ag1 121.0(4) . 1_655 ?
C32 O33 Ag2 116.8(4) . . ?
C52 O51 Ag3 120.9(5) . . ?
Ag4 O53 Ag3 99.26(19) . 1_455 ?
C52 O53 Ag3 134.7(4) . 1_455 ?
C52 O53 Ag4 125.7(4) . . ?
Ag3 O71 Ag4 99.72(17) . 1_655 ?
C72 O71 Ag3 125.9(4) . . ?
C72 O71 Ag4 133.3(4) . 1_655 ?
C72 O73 Ag4 122.0(5) . . ?
C102 O103 C104 116.3(8) . . ?
O11 C12 C14 118.3(6) . . ?
O13 C12 O11 124.9(7) . . ?
O13 C12 C14 116.8(7) . . ?
C15 C14 C12 123.1(7) . . ?
C19 C14 C12 120.2(6) . . ?
C19 C14 C15 116.6(7) . . ?
F20 C15 C14 120.0(7) . . ?
F20 C15 C16 118.6(6) . . ?
C16 C15 C14 121.4(7) . . ?
F21 C16 C15 120.6(8) . . ?
F21 C16 C17 119.4(7) . . ?
C15 C16 C17 119.9(7) . . ?
F22 C17 C16 120.0(7) . . ?
F22 C17 C18 120.1(8) . . ?
C18 C17 C16 119.8(8) . . ?
F23 C18 C17 119.6(8) . . ?
F23 C18 C19 120.8(7) . . ?
C17 C18 C19 119.6(8) . . ?
F24 C19 C14 120.6(7) . . ?
F24 C19 C18 116.7(7) . . ?
C18 C19 C14 122.6(7) . . ?
O31 C32 O33 126.3(6) . . ?
O31 C32 C34 117.5(6) . . ?
O33 C32 C34 116.2(5) . . ?
C35 C34 C32 119.7(7) . . ?
C39 C34 C32 122.2(6) . . ?
C39 C34 C35 117.9(6) . . ?
F40 C35 C34 121.5(6) . . ?
F40 C35 C36 117.8(6) . . ?
C34 C35 C36 120.7(7) . . ?
F41 C36 C35 119.8(7) . . ?
C37 C36 F41 120.2(6) . . ?
C37 C36 C35 120.0(7) . . ?
F42 C37 C38 117.9(7) . . ?
C36 C37 F42 120.8(6) . . ?
C36 C37 C38 121.3(6) . . ?
F43 C38 C37 120.7(6) . . ?
F43 C38 C39 121.4(6) . . ?
C37 C38 C39 117.8(7) . . ?
F44 C39 C34 120.3(6) . . ?
F44 C39 C38 117.3(7) . . ?
C34 C39 C38 122.4(6) . . ?
O51 C52 O53 126.7(7) . . ?
O51 C52 C54 115.1(6) . . ?
O53 C52 C54 118.2(6) . . ?
C55 C54 C52 123.1(7) . . ?
C55 C54 C59 115.3(7) . . ?
C59 C54 C52 121.6(6) . . ?
F60 C55 C54 119.9(7) . . ?
F60 C55 C56 116.7(7) . . ?
C54 C55 C56 123.4(7) . . ?
F61 C56 C55 120.5(8) . . ?
F61 C56 C57 120.8(8) . . ?
C57 C56 C55 118.7(7) . . ?
F62 C57 C56 119.8(8) . . ?
F62 C57 C58 119.5(8) . . ?
C58 C57 C56 120.7(8) . . ?
F63 C58 C57 120.3(8) . . ?
F63 C58 C59 120.8(8) . . ?
C59 C58 C57 118.9(8) . . ?
F64 C59 C54 120.5(7) . . ?
F64 C59 C58 116.5(7) . . ?
C58 C59 C54 123.0(8) . . ?
O71 C72 C74 116.1(6) . . ?
O73 C72 O71 125.7(6) . . ?
O73 C72 C74 118.1(6) . . ?
C75 C74 C72 122.2(6) . . ?
C75 C74 C79 116.5(7) . . ?
C79 C74 C72 121.2(6) . . ?
F80 C75 C74 119.4(7) . . ?
F80 C75 C76 118.6(7) . . ?
C76 C75 C74 122.0(7) . . ?
F81 C76 C75 120.7(7) . . ?
F81 C76 C77 119.5(7) . . ?
C77 C76 C75 119.8(7) . . ?
F82 C77 C76 120.2(7) . . ?
F82 C77 C78 119.8(7) . . ?
C76 C77 C78 120.0(7) . . ?
F83 C78 C77 120.2(7) . . ?
F83 C78 C79 120.9(7) . . ?
C79 C78 C77 118.8(7) . . ?
F84 C79 C74 119.7(7) . . ?
F84 C79 C78 117.5(7) . . ?
C78 C79 C74 122.8(7) . . ?
O101 C102 O103 122.9(10) . . ?
O101 C102 C105 125.3(11) . . ?
O103 C102 C105 111.7(10) . . ?
O103 C104 H10A 109.5 . . ?
O103 C104 H10B 109.5 . . ?
O103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C102 C105 H10D 109.5 . . ?
C102 C105 H10E 109.5 . . ?
C102 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   349
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.965
_oxdiff_exptl_absorpt_empirical_full_min 0.579
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methyl acetate/pentane'
####################################################################### 
# 
# 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_Benzene
_database_code_depnum_ccdc_archive 'CCDC 2310155'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT042_OHD491_3_numabs2    
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: Though one of the 
molecules of benzene has longer 
coordinating bond legnths (2.71 
versus 2.65 Angstroms), both 
of the solvated benzene molecules 
are coordinating to their 
respective adjacent silver atoms.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H6 Ag F5 O2)'
_chemical_formula_sum            'C26 H12 Ag2 F10 O4'
_chemical_formula_weight         794.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.69188(13)
_cell_length_b                   12.5817(3)
_cell_length_c                   17.9282(6)
_cell_angle_alpha                105.107(3)
_cell_angle_beta                 90.214(2)
_cell_angle_gamma                90.163(2)
_cell_volume                     1239.51(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7885
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.6340
_cell_measurement_theta_min      3.6120
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.277
_exptl_absorpt_coefficient_mu    13.706
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 8 0.0022
0 -5 -8 0.0062
0 -6 10 0.0086
0 6 -10 0.0046
4 0 -1 0.0537
-4 0 1 0.0717

_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.008
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0946 4.5794 7.5956 0.0253 0.9954 -0.0921
-0.0946 -4.5794 -7.5956 -0.0253 -0.9954 0.0921
-0.0478 -6.0841 9.7533 0.4852 0.0413 -0.8734
0.0478 6.0841 -9.7533 -0.4852 -0.0413 0.8734
3.6832 -0.2382 -0.7965 -0.8907 -0.0698 -0.4492
-3.6832 0.2382 0.7965 0.8907 0.0698 0.4492

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18171
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_min         2.553
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  24.00   0.50    0.40    --  -51.70  19.00-180.00   56
  2  ω    -53.00 -17.00   0.50    1.40    --  -87.58  57.00-180.00   72
  3  ω    -77.00 -32.00   0.50    0.40    --  -51.70  84.00-120.00   90
  4  ω    -93.00 -68.00   0.50    1.40    --  -87.58  84.00-120.00   50
  5  ω    -26.00   5.00   0.50    0.40    --  -51.70  84.00-120.00   62
  6  ω     -4.00  25.00   0.50    0.40    --  -51.70  19.00 -30.00   58
  7  ω     94.00 172.00   0.50    1.40    --  102.12  38.00-180.00  156
  8  ω    101.00 169.00   0.50    1.40    --  102.12  77.00-150.00  136
  9  ω     91.00 156.00   0.50    1.40    --  102.12  84.00-120.00  130
 10  ω     28.00  78.00   0.50    1.40    --  102.12 -57.00 120.00  100
 11  ω     44.00  97.00   0.50    1.40    --  102.12 -77.00   0.00  106
 12  ω     32.00  68.00   0.50    1.40    --  102.12 -57.00  30.00   72
 13  ω     44.00  71.00   0.50    1.40    --  102.12 -57.00   0.00   54
 14  ω     26.00  52.00   0.50    1.40    --  102.12 -38.00 -60.00   52
 15  ω     42.00  67.00   0.50    1.40    --  102.12 -57.00 -90.00   50
 16  ω     44.00  69.00   0.50    1.40    --  102.12 -57.00-150.00   50
 17  ω     49.00  97.00   0.50    1.40    --  102.12 -77.00-180.00   96
 18  ω     29.00  78.00   0.50    1.40    --  102.12 -57.00-180.00   98
 19  ω     25.00  50.00   0.50    1.40    --  102.12 -38.00  90.00   50
 20  ω     41.00 107.00   0.50    1.40    --  102.12 -84.00 119.00  132
 21  ω     54.00  80.00   0.50    0.40    --   51.89 -84.00 119.00   52
 22  ω     -9.00  31.00   0.50    0.40    --   51.89 -84.00 119.00   80
 23  ω   -120.00 -74.00   0.50    0.40    --  -51.70-125.00  90.00   92
 24  ω   -120.00 -80.00   0.50    0.40    --  -51.70-125.00  60.00   80
 25  ω   -111.00 -79.00   0.50    1.40    --  -87.58 -84.00 119.00   64
 26  ω   -152.00-117.00   0.50    1.40    --  -87.58 -84.00 119.00   70
 27  ω   -119.00 -74.00   0.50    0.40    --  -51.70-125.00 -90.00   90
 28  ω    122.00 147.00   0.50    1.40    --  102.12  76.00 131.00   50
 29  ω    -27.00  23.00   0.50    0.40    --  -51.89  38.00  90.00  100
 30  ω    101.00 126.00   0.50    0.40    --   52.14  57.00 -30.00   50
 31  ω     41.00  93.00   0.50    0.40    --   52.14  57.00 -30.00  104
 32  ω   -100.00 -75.00   0.50    1.40    --  -87.58-125.00 -30.00   50
 33  ω    -50.00 -17.00   0.50    1.40    --  -87.58  57.00  60.00   66
 34  ω   -153.00-124.00   0.50    1.40    --  -87.58-125.00 -30.00   58
 35  ω     56.00 109.00   0.50    1.40    --   94.00-113.00  45.25  106
 36  ω     59.00 121.00   0.50    1.40    --   98.00-137.00  12.08  124
 37  ω     78.00 104.00   0.50    1.40    --  102.12 -99.00 120.00   52
 38  ω     80.00 106.00   0.50    1.40    --  102.12 -99.00-180.00   52
 39  ω     59.00  85.00   0.50    1.40    --  102.12-125.00 -60.00   52
 40  ω     43.00  74.00   0.50    1.40    --  102.12 -99.00 120.00   62
 41  ω     59.00 106.00   0.50    1.40    --  102.12 -99.00  90.00   94
 42  ω    133.00 173.00   0.50    1.40    --  102.12  19.00 120.00   80
 43  ω     26.00  52.00   0.50    1.40    --  102.12 -38.00   0.00   52
 44  ω     81.00 106.00   0.50    1.40    --  102.12 -99.00-120.00   50
 45  ω     71.00 100.00   0.50    1.40    --  102.12 -99.00   0.00   58
 46  ω     76.00 102.00   0.50    1.40    --  102.12 -99.00-150.00   52
 47  ω     37.00  63.00   0.50    1.40    --  102.12 -57.00 -60.00   52
 48  ω     49.00  75.00   0.50    1.40    --  102.12 -99.00  30.00   52
 49  ω     80.00 106.00   0.50    1.40    --  102.12 -99.00  30.00   52
 50  ω     33.00  68.00   0.50    1.40    --  102.12-125.00 -30.00   70
 51  ω     74.00 106.00   0.50    1.40    --  102.12-125.00 -30.00   64
 52  ω    138.00 164.00   0.50    1.40    --  102.12  77.00   0.00   52
 53  ω     25.00  50.00   0.50    1.40    --  102.12 -38.00 -30.00   50
 54  ω     26.00  51.00   0.50    1.40    --  102.12 -38.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2382010000
_diffrn_orient_matrix_UB_12      -0.0344739000
_diffrn_orient_matrix_UB_13      0.0270770000
_diffrn_orient_matrix_UB_21      0.0026037000
_diffrn_orient_matrix_UB_22      0.1033439000
_diffrn_orient_matrix_UB_23      0.0687155000
_diffrn_orient_matrix_UB_31      -0.1285005000
_diffrn_orient_matrix_UB_32      0.0649397000
_diffrn_orient_matrix_UB_33      -0.0496710000
_diffrn_oxdiff_digest_frames     
;
014cd19d042dd1f6fee729ab7e624cd67c0395231d6
;
_diffrn_oxdiff_digest_hkl        
;
01fc4b5cdac3e41c132ae0e7a53e46a7b42dd6
;
_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                4271
_reflns_number_total             5044
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         1.912
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.148
_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)+(0.0243P)²+7.0258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C101(H101), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106),
 C111(H111), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116)
;
_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
Ag1 Ag 0.29611(7) 0.55568(4) 0.98554(3) 0.03151(13) Uani 1 1 d . . . . .
Ag2 Ag -0.20457(7) 0.06334(4) 0.50515(3) 0.03803(15) Uani 1 1 d . . . . .
F20 F 0.7092(6) 0.8705(3) 0.9614(2) 0.0396(9) Uani 1 1 d . . . . .
F21 F 1.0097(7) 0.9976(3) 0.9070(2) 0.0453(10) Uani 1 1 d . . . . .
F22 F 1.3660(7) 0.9046(3) 0.8127(2) 0.0413(9) Uani 1 1 d . . . . .
F23 F 1.4105(6) 0.6823(3) 0.7680(2) 0.0371(8) Uani 1 1 d . . . . .
F24 F 1.1178(6) 0.5538(3) 0.82489(19) 0.0296(7) Uani 1 1 d . . . . .
F40 F 0.1672(6) 0.4050(3) 0.5276(2) 0.0380(8) Uani 1 1 d . . . . .
F41 F 0.4420(7) 0.5813(3) 0.5846(2) 0.0429(9) Uani 1 1 d . . . . .
F42 F 0.8244(7) 0.5651(3) 0.6728(2) 0.0412(9) Uani 1 1 d . . . . .
F43 F 0.9238(6) 0.3728(3) 0.7061(2) 0.0346(8) Uani 1 1 d . . . . .
F44 F 0.6423(6) 0.1968(3) 0.65372(19) 0.0291(7) Uani 1 1 d . . . . .
O11 O 0.5410(6) 0.6398(3) 0.9246(2) 0.0282(9) Uani 1 1 d . . . . .
O13 O 0.8689(6) 0.5822(3) 0.9718(2) 0.0274(8) Uani 1 1 d . . . . .
O31 O 0.0387(6) 0.2000(3) 0.5583(2) 0.0289(9) Uani 1 1 d . . . . .
O33 O 0.3698(6) 0.1062(3) 0.5187(2) 0.0291(9) Uani 1 1 d . . . . .
C12 C 0.7580(9) 0.6378(4) 0.9340(3) 0.0216(10) Uani 1 1 d . . . . .
C14 C 0.9073(9) 0.7087(4) 0.8961(3) 0.0230(11) Uani 1 1 d . . . . .
C15 C 0.8821(10) 0.8218(5) 0.9146(3) 0.0261(11) Uani 1 1 d . . . . .
C16 C 1.0334(11) 0.8875(5) 0.8865(4) 0.0309(13) Uani 1 1 d . . . . .
C17 C 1.2155(10) 0.8406(5) 0.8385(4) 0.0290(12) Uani 1 1 d . . . . .
C18 C 1.2396(9) 0.7279(5) 0.8168(3) 0.0268(12) Uani 1 1 d . . . . .
C19 C 1.0871(9) 0.6640(4) 0.8461(3) 0.0234(11) Uani 1 1 d . . . . .
C32 C 0.2566(9) 0.1905(4) 0.5510(3) 0.0242(11) Uani 1 1 d . . . . .
C34 C 0.4014(9) 0.2934(4) 0.5865(3) 0.0221(10) Uani 1 1 d . . . . .
C35 C 0.3528(9) 0.3936(5) 0.5721(3) 0.0267(12) Uani 1 1 d . . . . .
C36 C 0.4926(11) 0.4848(5) 0.6008(4) 0.0301(12) Uani 1 1 d . . . . .
C37 C 0.6850(10) 0.4779(5) 0.6453(3) 0.0281(12) Uani 1 1 d . . . . .
C38 C 0.7360(9) 0.3797(5) 0.6619(3) 0.0258(11) Uani 1 1 d . . . . .
C39 C 0.5928(9) 0.2890(4) 0.6337(3) 0.0235(11) Uani 1 1 d . . . . .
C101 C 0.2461(12) 0.6694(6) 1.1315(4) 0.0404(15) Uani 1 1 d . . . . .
H101 H 0.1150 0.6210 1.1257 0.048 Uiso 1 1 calc R . . . .
C102 C 0.2323(12) 0.7630(6) 1.1052(4) 0.0407(15) Uani 1 1 d . . . . .
H102 H 0.0932 0.7782 1.0804 0.049 Uiso 1 1 calc R . . . .
C103 C 0.4227(12) 0.8352(5) 1.1150(4) 0.0383(14) Uani 1 1 d . . . . .
H103 H 0.4143 0.8991 1.0962 0.046 Uiso 1 1 calc R . . . .
C104 C 0.6217(11) 0.8144(6) 1.1516(4) 0.0393(15) Uani 1 1 d . . . . .
H104 H 0.7493 0.8650 1.1597 0.047 Uiso 1 1 calc R . . . .
C105 C 0.6373(12) 0.7197(6) 1.1768(4) 0.0419(15) Uani 1 1 d . . . . .
H105 H 0.7765 0.7047 1.2015 0.050 Uiso 1 1 calc R . . . .
C106 C 0.4484(13) 0.6461(5) 1.1659(4) 0.0413(16) Uani 1 1 d . . . . .
H106 H 0.4599 0.5802 1.1822 0.050 Uiso 1 1 calc R . . . .
C111 C -0.2401(13) 0.0350(6) 0.3502(5) 0.0475(18) Uani 1 1 d . . . . .
H111 H -0.3716 -0.0068 0.3590 0.057 Uiso 1 1 calc R . . . .
C112 C -0.2451(12) 0.1478(6) 0.3738(4) 0.0415(16) Uani 1 1 d . . . . .
H112 H -0.3795 0.1840 0.3996 0.050 Uiso 1 1 calc R . . . .
C113 C -0.0564(12) 0.2088(6) 0.3603(4) 0.0419(16) Uani 1 1 d . . . . .
H113 H -0.0602 0.2868 0.3773 0.050 Uiso 1 1 calc R . . . .
C114 C 0.1367(12) 0.1568(7) 0.3224(4) 0.0441(17) Uani 1 1 d . . . . .
H114 H 0.2658 0.1990 0.3122 0.053 Uiso 1 1 calc R . . . .
C115 C 0.1440(14) 0.0421(7) 0.2986(5) 0.0518(19) Uani 1 1 d . . . . .
H115 H 0.2776 0.0059 0.2722 0.062 Uiso 1 1 calc R . . . .
C116 C -0.0422(16) -0.0180(6) 0.3135(5) 0.056(2) Uani 1 1 d . . . . .
H116 H -0.0361 -0.0962 0.2987 0.067 Uiso 1 1 calc R . . . .


_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 Ag1 2.8297(8) 2_667 ?
Ag1 O11 2.205(4) . ?
Ag1 O13 2.273(4) 2_667 ?
Ag1 O13 2.476(4) 1_455 ?
Ag1 C101 2.652(6) . ?
Ag1 C102 2.938(7) . ?
Ag2 Ag2 2.8051(9) 2_556 ?
Ag2 O31 2.214(4) . ?
Ag2 O33 2.482(4) 1_455 ?
Ag2 O33 2.265(4) 2_556 ?
Ag2 C111 2.713(8) . ?
Ag2 C112 2.833(6) . ?
F20 C15 1.338(6) . ?
F21 C16 1.345(7) . ?
F22 C17 1.337(6) . ?
F23 C18 1.337(6) . ?
F24 C19 1.350(6) . ?
F40 C35 1.352(6) . ?
F41 C36 1.352(6) . ?
F42 C37 1.336(6) . ?
F43 C38 1.344(6) . ?
F44 C39 1.331(6) . ?
O11 C12 1.247(6) . ?
O13 Ag1 2.476(4) 1_655 ?
O13 Ag1 2.273(4) 2_667 ?
O13 C12 1.261(6) . ?
O31 C32 1.250(6) . ?
O33 Ag2 2.482(4) 1_655 ?
O33 Ag2 2.265(4) 2_556 ?
O33 C32 1.250(6) . ?
C12 C14 1.515(7) . ?
C14 C15 1.383(8) . ?
C14 C19 1.384(8) . ?
C15 C16 1.376(8) . ?
C16 C17 1.381(9) . ?
C17 C18 1.377(8) . ?
C18 C19 1.377(8) . ?
C32 C34 1.524(7) . ?
C34 C35 1.380(8) . ?
C34 C39 1.386(8) . ?
C35 C36 1.378(8) . ?
C36 C37 1.369(9) . ?
C37 C38 1.376(8) . ?
C38 C39 1.384(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.380(10) . ?
C101 C106 1.373(11) . ?
C102 H102 0.9500 . ?
C102 C103 1.393(9) . ?
C103 H103 0.9500 . ?
C103 C104 1.366(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.384(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.396(10) . ?
C106 H106 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.371(11) . ?
C111 C116 1.389(12) . ?
C112 H112 0.9500 . ?
C112 C113 1.377(9) . ?
C113 H113 0.9500 . ?
C113 C114 1.370(10) . ?
C114 H114 0.9500 . ?
C114 C115 1.395(11) . ?
C115 H115 0.9500 . ?
C115 C116 1.368(12) . ?
C116 H116 0.9500 . ?

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 Ag1 C102 111.09(14) 2_667 . ?
O11 Ag1 Ag1 84.02(10) . 2_667 ?
O11 Ag1 O13 159.16(15) . 2_667 ?
O11 Ag1 O13 118.53(13) . 1_455 ?
O11 Ag1 C101 110.79(19) . . ?
O11 Ag1 C102 89.65(18) . . ?
O13 Ag1 Ag1 155.61(9) 1_455 2_667 ?
O13 Ag1 Ag1 79.57(9) 2_667 2_667 ?
O13 Ag1 O13 76.30(14) 2_667 1_455 ?
O13 Ag1 C101 83.38(18) 2_667 . ?
O13 Ag1 C101 86.29(19) 1_455 . ?
O13 Ag1 C102 108.16(18) 2_667 . ?
O13 Ag1 C102 80.14(17) 1_455 . ?
C101 Ag1 Ag1 94.44(16) . 2_667 ?
C101 Ag1 C102 28.0(2) . . ?
Ag2 Ag2 C112 109.94(15) 2_556 . ?
O31 Ag2 Ag2 82.83(10) . 2_556 ?
O31 Ag2 O33 157.63(15) . 2_556 ?
O31 Ag2 O33 116.14(13) . 1_455 ?
O31 Ag2 C111 111.38(18) . . ?
O31 Ag2 C112 89.41(19) . . ?
O33 Ag2 Ag2 157.59(9) 1_455 2_556 ?
O33 Ag2 Ag2 80.75(10) 2_556 2_556 ?
O33 Ag2 O33 77.64(14) 2_556 1_455 ?
O33 Ag2 C111 89.93(19) 1_455 . ?
O33 Ag2 C111 84.92(19) 2_556 . ?
O33 Ag2 C112 110.43(19) 2_556 . ?
O33 Ag2 C112 83.39(17) 1_455 . ?
C111 Ag2 Ag2 94.03(17) . 2_556 ?
C111 Ag2 C112 28.5(2) . . ?
C12 O11 Ag1 122.0(3) . . ?
Ag1 O13 Ag1 103.70(14) 2_667 1_655 ?
C12 O13 Ag1 123.6(3) . 2_667 ?
C12 O13 Ag1 130.7(3) . 1_655 ?
C32 O31 Ag2 122.0(4) . . ?
Ag2 O33 Ag2 102.36(14) 2_556 1_655 ?
C32 O33 Ag2 121.1(3) . 2_556 ?
C32 O33 Ag2 133.6(3) . 1_655 ?
O11 C12 O13 127.0(5) . . ?
O11 C12 C14 117.3(4) . . ?
O13 C12 C14 115.7(4) . . ?
C15 C14 C12 121.4(5) . . ?
C15 C14 C19 117.0(5) . . ?
C19 C14 C12 121.4(5) . . ?
F20 C15 C14 120.3(5) . . ?
F20 C15 C16 118.1(5) . . ?
C16 C15 C14 121.6(5) . . ?
F21 C16 C15 120.6(5) . . ?
F21 C16 C17 119.4(5) . . ?
C15 C16 C17 120.0(5) . . ?
F22 C17 C16 120.1(5) . . ?
F22 C17 C18 120.2(5) . . ?
C18 C17 C16 119.7(5) . . ?
F23 C18 C17 119.7(5) . . ?
F23 C18 C19 121.1(5) . . ?
C17 C18 C19 119.2(5) . . ?
F24 C19 C14 119.7(5) . . ?
F24 C19 C18 117.8(5) . . ?
C18 C19 C14 122.5(5) . . ?
O31 C32 C34 116.2(5) . . ?
O33 C32 O31 127.6(5) . . ?
O33 C32 C34 116.2(5) . . ?
C35 C34 C32 122.1(5) . . ?
C35 C34 C39 117.2(5) . . ?
C39 C34 C32 120.7(5) . . ?
F40 C35 C34 120.7(5) . . ?
F40 C35 C36 117.5(5) . . ?
C36 C35 C34 121.7(5) . . ?
F41 C36 C35 120.2(5) . . ?
F41 C36 C37 119.6(5) . . ?
C37 C36 C35 120.2(5) . . ?
F42 C37 C36 121.0(5) . . ?
F42 C37 C38 119.5(5) . . ?
C36 C37 C38 119.5(5) . . ?
F43 C38 C37 119.7(5) . . ?
F43 C38 C39 120.4(5) . . ?
C37 C38 C39 119.9(5) . . ?
F44 C39 C34 120.5(5) . . ?
F44 C39 C38 118.0(5) . . ?
C38 C39 C34 121.4(5) . . ?
Ag1 C101 H101 79.3 . . ?
C102 C101 Ag1 87.6(4) . . ?
C102 C101 H101 119.9 . . ?
C106 C101 Ag1 103.0(4) . . ?
C106 C101 H101 119.9 . . ?
C106 C101 C102 120.3(6) . . ?
Ag1 C102 H102 90.8 . . ?
C101 C102 Ag1 64.4(4) . . ?
C101 C102 H102 120.1 . . ?
C101 C102 C103 119.9(7) . . ?
C103 C102 Ag1 114.7(4) . . ?
C103 C102 H102 120.1 . . ?
C102 C103 H103 119.9 . . ?
C104 C103 C102 120.2(6) . . ?
C104 C103 H103 119.9 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.0(6) . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.0(7) . . ?
C106 C105 H105 120.0 . . ?
C101 C106 C105 119.6(6) . . ?
C101 C106 H106 120.2 . . ?
C105 C106 H106 120.2 . . ?
Ag2 C111 H111 79.4 . . ?
C112 C111 Ag2 80.6(5) . . ?
C112 C111 H111 120.1 . . ?
C112 C111 C116 119.8(7) . . ?
C116 C111 Ag2 110.3(5) . . ?
C116 C111 H111 120.1 . . ?
Ag2 C112 H112 84.0 . . ?
C111 C112 Ag2 70.9(4) . . ?
C111 C112 H112 119.8 . . ?
C111 C112 C113 120.4(7) . . ?
C113 C112 Ag2 115.6(5) . . ?
C113 C112 H112 119.8 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.0(7) . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C115 120.0(7) . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 120.2 . . ?
C116 C115 C114 119.7(7) . . ?
C116 C115 H115 120.2 . . ?
C111 C116 H116 120.0 . . ?
C115 C116 C111 120.1(7) . . ?
C115 C116 H116 120.0 . . ?

_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 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.708
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/pentane'
####################################################################### 
# 
# 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_Dihydrocarvone
_database_code_depnum_ccdc_archive 'CCDC 2352000'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Ag F5 O3'
_chemical_formula_sum            'C17 H16 Ag F5 O3'
_chemical_formula_weight         471.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.9355(2)
_cell_length_b                   5.51250(10)
_cell_length_c                   22.5133(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.6040(10)
_cell_angle_gamma                90
_cell_volume                     1726.04(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12522
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.4500
_cell_measurement_theta_min      3.6280
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.217
_exptl_absorpt_coefficient_mu    9.998
_exptl_absorpt_correction_T_max  0.67245
_exptl_absorpt_correction_T_min  0.64974
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 0 4 0.0038
-8 0 -4 0.0098
0 4 -1 0.1102
0 -4 1 0.1102
1 0 -15 0.0234
-1 0 15 0.0144
0 -3 -4 0.1083
-1 -2 11 0.0741
0 3 9 0.0897
9 -1 -3 0.0350
9 0 -4 0.0089
1 3 -10 0.0947

_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.014
_exptl_crystal_size_rad          0.029
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.4339 -0.0275 4.4171 -0.0769 0.9711 -0.2258
-8.4339 0.0275 -4.4171 0.0769 -0.9711 0.2258
0.4347 3.5688 -0.8565 0.9945 0.0797 -0.0675
-0.4347 -3.5688 0.8565 -0.9945 -0.0797 0.0675
1.2598 -0.0506 -14.5706 0.1148 0.0060 0.9934
-1.2598 0.0506 14.5706 -0.1148 -0.0060 -0.9934
0.0002 -2.9977 -3.9807 -0.7937 -0.0694 0.3762
-1.0145 -1.9975 11.0036 -0.6502 -0.0340 -0.6772
-0.0068 2.9978 8.9776 0.7481 0.1141 -0.7127
8.9713 -1.0038 -2.9856 -0.2814 0.9523 0.3123
8.9743 -0.0046 -3.9905 0.0044 0.9546 0.3440
1.0149 2.9967 -10.0099 0.9178 0.0542 0.5742

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22007
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.463
_diffrn_reflns_theta_min         3.631
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  98.00   0.50    0.10    --  102.08-125.00-180.00  132
  2  ω     77.00 106.00   0.50    0.10    --  102.08-125.00 -90.00   58
  3  ω     32.00  96.00   0.50    0.10    --  102.08-125.00 150.00  128
  4  ω     36.00 134.00   0.50    0.10    --  102.08-158.00 165.00  196
  5  ω     36.00 134.00   0.50    0.10    --  102.08-158.00 165.00  196
  6  ω     37.00  63.00   0.50    0.10    --  102.08 -99.00  30.00   52
  7  ω     77.00 104.00   0.50    0.10    --  102.08 -99.00   0.00   54
  8  ω     73.00 105.00   0.50    0.10    --  102.08 -99.00  30.00   64
  9  ω     15.00 100.00   0.50    0.05    --   52.06-119.00 -40.00  170
 10  ω     33.00 109.00   0.50    0.10    --  102.08-119.00 -40.00  152
 11  ω     74.00 104.00   0.50    0.10    --  102.08 -99.00 -60.00   60
 12  ω     32.00  78.00   0.50    0.10    --  102.08 -57.00 -30.00   92
 13  ω     25.00  50.00   0.50    0.10    --  102.08 -38.00 -90.00   50
 14  ω     30.00  78.00   0.50    0.10    --  102.08 -57.00-150.00   96
 15  ω     25.00  51.00   0.50    0.10    --  102.08 -38.00   0.00   52
 16  ω     25.00  50.00   0.50    0.10    --  102.08 -38.00  90.00   50
 17  ω     25.00  50.00   0.50    0.10    --  102.08 -38.00 150.00   50
 18  ω     25.00  50.00   0.50    0.10    --  102.08 -38.00 120.00   50
 19  ω    110.00 169.00   0.50    0.10    --  102.08  19.00 -30.00  118
 20  ω     58.00 160.00   0.50    0.10    --  102.08 158.00-160.00  204
 21  ω     58.00 119.00   0.50    0.05    --   52.06 158.00-160.00  122
 22  ω    -11.00  22.00   0.50    0.05    --   26.00  99.00-109.47   66
 23  ω     -4.00  25.00   0.50    0.05    --  -51.81  19.00  60.00   58
 24  ω     -4.00  25.00   0.50    0.05    --  -51.81  19.00 150.00   58
 25  ω    -48.00 -14.00   0.50    0.10    --  -87.66  57.00  60.00   68
 26  ω    -54.00 -29.00   0.50    0.10    --  -87.66  57.00  30.00   50
 27  ω    -43.00 -17.00   0.50    0.10    --  -87.66  57.00-180.00   52
 28  ω   -152.00 -62.00   0.50    0.10    --  -82.00 -69.00 -12.79  180
 29  ω   -157.00 -78.00   0.50    0.10    --  -87.66-119.00 -40.00  158
 30  ω   -118.00 -51.00   0.50    0.05    --  -51.81-158.00 165.00  134
 31  ω   -154.00 -51.00   0.50    0.10    --  -87.66-158.00 165.00  206
 32  ω   -100.00  -9.00   0.50    0.05    --  -51.81 119.00  44.00  182
 33  ω   -109.00 -38.00   0.50    0.10    --  -87.66 119.00  44.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0034282000
_diffrn_orient_matrix_UB_12      0.2768976000
_diffrn_orient_matrix_UB_13      -0.0091372000
_diffrn_orient_matrix_UB_21      0.1104187000
_diffrn_orient_matrix_UB_22      0.0110667000
_diffrn_orient_matrix_UB_23      0.0090966000
_diffrn_orient_matrix_UB_31      0.0083701000
_diffrn_orient_matrix_UB_32      -0.0361042000
_diffrn_orient_matrix_UB_33      -0.0673275000
_diffrn_oxdiff_digest_frames     
;
014694088ba3316017572da3339c84a14303500dd92
;
_diffrn_oxdiff_digest_hkl        
;
01ba60fd63fb9433e70ec09a34f94711e6b2d2
;
_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                3104
_reflns_number_total             3513
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.100a 64-bit (release 06-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_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         0.547
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.046
_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)+(0.0206P)²+1.5439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0602
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C103(H103), C106(H106)
2.b Secondary CH2 refined with riding coordinates:
 C104(H10A,H10B), C105(H10C,H10D), C107(H10E,H10F)
2.c X=CH2 refined with riding coordinates:
 C110(H11A,H11B)
2.d Idealised Me refined as rotating group:
 C108(H10G,H10H,H10I), C111(H11C,H11D,H11E)
;
_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
Ag1 Ag 0.49034(2) 0.29372(3) 0.53712(2) 0.02550(7) Uani 1 1 d . . . . .
F20 F 0.44322(13) 0.7470(4) 0.70263(7) 0.0448(5) Uani 1 1 d . . . . .
F21 F 0.47165(15) 1.0457(5) 0.79596(8) 0.0642(6) Uani 1 1 d . . . . .
F22 F 0.61528(17) 1.3812(4) 0.79783(8) 0.0654(6) Uani 1 1 d . . . . .
F23 F 0.73196(17) 1.4050(4) 0.70609(9) 0.0614(6) Uani 1 1 d . . . . .
F24 F 0.70675(13) 1.1014(4) 0.61347(7) 0.0429(4) Uani 1 1 d . . . . .
O11 O 0.54149(14) 0.5388(3) 0.60881(7) 0.0290(4) Uani 1 1 d . . . . .
O13 O 0.54921(13) 0.8687(3) 0.55117(7) 0.0262(4) Uani 1 1 d . . . . .
O101 O 0.36147(15) 0.1683(4) 0.60247(8) 0.0390(5) Uani 1 1 d . . . . .
C12 C 0.55354(18) 0.7583(5) 0.60034(10) 0.0223(5) Uani 1 1 d . . . . .
C14 C 0.57423(18) 0.9154(5) 0.65472(10) 0.0247(5) Uani 1 1 d . . . . .
C15 C 0.5165(2) 0.9052(6) 0.70255(11) 0.0310(6) Uani 1 1 d . . . . .
C16 C 0.5296(2) 1.0603(7) 0.75070(12) 0.0403(8) Uani 1 1 d . . . . .
C17 C 0.6015(2) 1.2282(6) 0.75147(13) 0.0414(8) Uani 1 1 d . . . . .
C18 C 0.6611(2) 1.2426(5) 0.70520(13) 0.0374(7) Uani 1 1 d . . . . .
C19 C 0.6466(2) 1.0850(5) 0.65767(11) 0.0303(6) Uani 1 1 d . . . . .
C102 C 0.3014(2) 0.0070(6) 0.60254(12) 0.0335(6) Uani 1 1 d . . . . .
C103 C 0.2306(2) -0.0074(6) 0.65057(12) 0.0369(7) Uani 1 1 d . . . . .
H103 H 0.2412 -0.1654 0.6718 0.044 Uiso 1 1 calc R . . . .
C104 C 0.1294(2) -0.0106(7) 0.62088(14) 0.0424(7) Uani 1 1 d . . . . .
H10A H 0.0826 -0.0333 0.6517 0.051 Uiso 1 1 calc R . . . .
H10B H 0.1160 0.1479 0.6014 0.051 Uiso 1 1 calc R . . . .
C105 C 0.1158(2) -0.2112(6) 0.57469(14) 0.0383(7) Uani 1 1 d . . . . .
H10C H 0.0497 -0.2035 0.5560 0.046 Uiso 1 1 calc R . . . .
H10D H 0.1242 -0.3709 0.5945 0.046 Uiso 1 1 calc R . . . .
C106 C 0.1886(2) -0.1866(6) 0.52633(13) 0.0358(6) Uani 1 1 d . . . . .
H106 H 0.1777 -0.0236 0.5076 0.043 Uiso 1 1 calc R . . . .
C107 C 0.2910(2) -0.1856(6) 0.55507(13) 0.0376(7) Uani 1 1 d . . . . .
H10E H 0.3059 -0.3464 0.5729 0.045 Uiso 1 1 calc R . . . .
H10F H 0.3371 -0.1542 0.5243 0.045 Uiso 1 1 calc R . . . .
C108 C 0.2454(2) 0.1952(6) 0.69635(13) 0.0420(7) Uani 1 1 d . . . . .
H10G H 0.3106 0.1851 0.7152 0.063 Uiso 1 1 calc GR . . . .
H10H H 0.1984 0.1781 0.7267 0.063 Uiso 1 1 calc GR . . . .
H10I H 0.2366 0.3527 0.6765 0.063 Uiso 1 1 calc GR . . . .
C109 C 0.1724(2) -0.3723(6) 0.47708(12) 0.0350(6) Uani 1 1 d . . . . .
C110 C 0.2289(2) -0.5599(6) 0.46889(13) 0.0418(7) Uani 1 1 d . . . . .
H11A H 0.2157 -0.6651 0.4359 0.050 Uiso 1 1 calc R . . . .
H11B H 0.2826 -0.5899 0.4960 0.050 Uiso 1 1 calc R . . . .
C111 C 0.0866(3) -0.3186(7) 0.43529(16) 0.0519(9) Uani 1 1 d . . . . .
H11C H 0.0281 -0.3219 0.4573 0.078 Uiso 1 1 calc GR . . . .
H11D H 0.0818 -0.4411 0.4037 0.078 Uiso 1 1 calc GR . . . .
H11E H 0.0939 -0.1577 0.4176 0.078 Uiso 1 1 calc GR . . . .


_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 Ag1 2.8450(4) 3_666 ?
Ag1 O11 2.1895(18) . ?
Ag1 O13 2.2178(16) 3_666 ?
Ag1 O13 2.4959(19) 1_545 ?
Ag1 O101 2.4900(19) . ?
F20 C15 1.343(3) . ?
F21 C16 1.342(3) . ?
F22 C17 1.346(3) . ?
F23 C18 1.332(4) . ?
F24 C19 1.344(3) . ?
O11 C12 1.238(3) . ?
O13 Ag1 2.4959(19) 1_565 ?
O13 Ag1 2.2177(16) 3_666 ?
O13 C12 1.261(3) . ?
O101 C102 1.222(4) . ?
C12 C14 1.512(3) . ?
C14 C15 1.385(4) . ?
C14 C19 1.374(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.363(5) . ?
C17 C18 1.375(5) . ?
C18 C19 1.383(4) . ?
C102 C103 1.511(4) . ?
C102 C107 1.507(4) . ?
C103 H103 1.0000 . ?
C103 C104 1.522(4) . ?
C103 C108 1.525(4) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C104 C105 1.522(5) . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C105 C106 1.539(4) . ?
C106 H106 1.0000 . ?
C106 C107 1.529(4) . ?
C106 C109 1.515(4) . ?
C107 H10E 0.9900 . ?
C107 H10F 0.9900 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 C110 1.320(5) . ?
C109 C111 1.504(4) . ?
C110 H11A 0.9500 . ?
C110 H11B 0.9500 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 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
O11 Ag1 Ag1 84.34(5) . 3_666 ?
O11 Ag1 O13 163.92(7) . 3_666 ?
O11 Ag1 O13 113.37(6) . 1_545 ?
O11 Ag1 O101 87.08(7) . . ?
O13 Ag1 Ag1 141.48(4) 1_545 3_666 ?
O13 Ag1 Ag1 79.84(5) 3_666 3_666 ?
O13 Ag1 O13 78.22(7) 3_666 1_545 ?
O13 Ag1 O101 105.65(7) 3_666 . ?
O101 Ag1 Ag1 131.86(6) . 3_666 ?
O101 Ag1 O13 84.72(7) . 1_545 ?
C12 O11 Ag1 122.05(16) . . ?
Ag1 O13 Ag1 101.78(7) 3_666 1_565 ?
C12 O13 Ag1 125.97(16) . 3_666 ?
C12 O13 Ag1 124.14(15) . 1_565 ?
C102 O101 Ag1 136.26(18) . . ?
O11 C12 O13 127.4(2) . . ?
O11 C12 C14 117.1(2) . . ?
O13 C12 C14 115.5(2) . . ?
C15 C14 C12 121.0(2) . . ?
C19 C14 C12 122.1(2) . . ?
C19 C14 C15 116.8(2) . . ?
F20 C15 C14 120.4(2) . . ?
F20 C15 C16 117.6(2) . . ?
C16 C15 C14 122.0(3) . . ?
F21 C16 C15 120.1(3) . . ?
F21 C16 C17 120.5(3) . . ?
C17 C16 C15 119.4(3) . . ?
F22 C17 C16 120.2(3) . . ?
F22 C17 C18 119.2(3) . . ?
C16 C17 C18 120.5(3) . . ?
F23 C18 C17 120.6(3) . . ?
F23 C18 C19 120.4(3) . . ?
C17 C18 C19 118.9(3) . . ?
F24 C19 C14 120.0(2) . . ?
F24 C19 C18 117.6(3) . . ?
C14 C19 C18 122.4(3) . . ?
O101 C102 C103 121.2(3) . . ?
O101 C102 C107 123.2(2) . . ?
C107 C102 C103 115.6(3) . . ?
C102 C103 H103 107.7 . . ?
C102 C103 C104 108.4(2) . . ?
C102 C103 C108 112.2(3) . . ?
C104 C103 H103 107.7 . . ?
C104 C103 C108 112.8(3) . . ?
C108 C103 H103 107.7 . . ?
C103 C104 H10A 109.1 . . ?
C103 C104 H10B 109.1 . . ?
H10A C104 H10B 107.9 . . ?
C105 C104 C103 112.4(3) . . ?
C105 C104 H10A 109.1 . . ?
C105 C104 H10B 109.1 . . ?
C104 C105 H10C 109.4 . . ?
C104 C105 H10D 109.4 . . ?
C104 C105 C106 111.1(3) . . ?
H10C C105 H10D 108.0 . . ?
C106 C105 H10C 109.4 . . ?
C106 C105 H10D 109.4 . . ?
C105 C106 H106 106.7 . . ?
C107 C106 C105 109.9(2) . . ?
C107 C106 H106 106.7 . . ?
C109 C106 C105 112.6(3) . . ?
C109 C106 H106 106.7 . . ?
C109 C106 C107 113.8(3) . . ?
C102 C107 C106 110.4(2) . . ?
C102 C107 H10E 109.6 . . ?
C102 C107 H10F 109.6 . . ?
C106 C107 H10E 109.6 . . ?
C106 C107 H10F 109.6 . . ?
H10E C107 H10F 108.1 . . ?
C103 C108 H10G 109.5 . . ?
C103 C108 H10H 109.5 . . ?
C103 C108 H10I 109.5 . . ?
H10G C108 H10H 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C110 C109 C106 124.7(3) . . ?
C110 C109 C111 121.7(3) . . ?
C111 C109 C106 113.6(3) . . ?
C109 C110 H11A 120.0 . . ?
C109 C110 H11B 120.0 . . ?
H11A C110 H11B 120.0 . . ?
C109 C111 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 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 2.066
_oxdiff_exptl_absorpt_empirical_full_min 0.547
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dihydrocarvone:acetone (1:1)/pentane'
####################################################################### 
# 
# 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_Isochroman
_database_code_depnum_ccdc_archive 'CCDC 2334781'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Ag2 F10 O6, 2(C9 H10 O)'
_chemical_formula_sum            'C50 H40 Ag2 F10 O8'
_chemical_formula_weight         1174.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.2534(3)
_cell_length_b                   11.0121(5)
_cell_length_c                   13.8225(6)
_cell_angle_alpha                85.841(4)
_cell_angle_beta                 85.713(3)
_cell_angle_gamma                84.263(3)
_cell_volume                     1093.11(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12381
_cell_measurement_temperature    120.00(11)
_cell_measurement_theta_max      76.2500
_cell_measurement_theta_min      3.1970
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    8.081
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 -5 0.0171
0 6 5 0.0111
5 0 0 0.0584
-5 0 0 0.0424
0 7 -3 0.0161
0 1 -9 0.0138
0 -5 6 0.0093

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.028
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0043 -5.9571 -5.3670 0.0248 0.9987 0.0435
-0.0043 5.9571 5.3670 -0.0248 -0.9987 -0.0435
4.6117 -0.4973 -0.4305 -0.8585 0.2034 0.4708
-4.6117 0.4973 0.4305 0.8585 -0.2034 -0.4708
0.3310 6.5367 -3.0256 -0.4706 -0.5006 -0.7266
0.3601 1.0909 -8.6695 -0.4841 0.4616 -0.7433
0.0025 -4.9603 6.0543 0.4702 0.1393 0.8775

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22573
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_min         3.213
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -13.00   0.50    0.10    --  -87.66  57.00  60.00   82
  2  ω   -112.00 -36.00   0.50    0.10    --  -87.66  77.00-150.00  152
  3  ω   -112.00 -36.00   0.50    0.10    --  -87.66  77.00-150.00  152
  4  ω    -58.00 -14.00   0.50    0.10    --  -87.66  59.00-166.00   88
  5  ω    -58.00  22.00   0.50    0.05    --  -51.43  59.00-166.00  160
  6  ω     -4.00  25.00   0.50    0.05    --  -51.43  19.00 -90.00   58
  7  ω    -54.00 -13.00   0.50    0.10    --  -87.66  57.00 120.00   82
  8  ω     -4.00  25.00   0.50    0.05    --  -51.43  19.00 120.00   58
  9  ω     63.00 106.00   0.50    0.10    --  102.08  19.00-180.00   86
 10  ω     85.00 176.00   0.50    0.10    --  102.08  59.00-166.00  182
 11  ω     83.00 161.00   0.50    0.10    --  102.08  77.00-150.00  156
 12  ω     34.00 126.00   0.50    0.05    --   51.81  59.00-166.00  184
 13  ω     34.00 126.00   0.50    0.05    --   51.81  59.00-166.00  184
 14  ω    129.00 165.00   0.50    0.10    --  102.08  19.00-180.00   72
 15  ω     85.00 176.00   0.50    0.10    --  102.08  59.00-166.00  182
 16  ω    126.00 152.00   0.50    0.10    --  102.08  57.00 -60.00   52
 17  ω    122.00 168.00   0.50    0.10    --  102.08  77.00 120.00   92
 18  ω     78.00 113.00   0.50    0.10    --  102.08  77.00 120.00   70
 19  ω    119.00 168.00   0.50    0.10    --  102.08 125.00 120.00   98
 20  ω     81.00 149.00   0.50    0.10    --  102.08 125.00  60.00  136
 21  ω     81.00 152.00   0.50    0.10    --  102.08 125.00  30.00  142
 22  ω    -54.00 -28.00   0.50    0.05    --   18.00 154.00-129.49   52
 23  ω     26.00  52.00   0.50    0.10    --  102.08 -38.00   0.00   52
 24  ω     29.00  73.00   0.50    0.10    --  102.08 -57.00   0.00   88
 25  ω    101.00 127.00   0.50    0.10    --  102.08 -77.00  60.00   52
 26  ω     47.00  73.00   0.50    0.10    --  102.08 -57.00 -60.00   52
 27  ω    -22.00  70.00   0.50    0.05    --   51.81 -59.00  53.00  184
 28  ω     29.00  83.00   0.50    0.10    --  102.08 -59.00  53.00  108
 29  ω     35.00  70.00   0.50    0.10    --  102.08 -77.00  60.00   70
 30  ω     68.00 110.00   0.50    0.10    --  102.08-125.00  60.00   84
 31  ω     65.00  98.00   0.50    0.10    --  102.08 -99.00  60.00   66
 32  ω     34.00  59.00   0.50    0.10    --  102.08-125.00  60.00   50
 33  ω     35.00 102.00   0.50    0.10    --  102.08 -99.00 -30.00  134
 34  ω     34.00  90.00   0.50    0.10    --  102.08-125.00 -30.00  112
 35  ω     38.00  67.00   0.50    0.10    --  102.08 -99.00 -90.00   58
 36  ω     71.00 106.00   0.50    0.10    --  102.08 -99.00 -90.00   70
 37  ω     74.00 106.00   0.50    0.10    --  102.08 -99.00-150.00   64
 38  ω     68.00  94.00   0.50    0.10    --  102.08 -99.00-120.00   52
 39  ω     44.00  69.00   0.50    0.10    --  102.08 -99.00-150.00   50
 40  ω     36.00  66.00   0.50    0.10    --  102.08 -99.00-120.00   60
 41  ω     35.00  96.00   0.50    0.10    --  102.08 -99.00-180.00  122
 42  ω     75.00 106.00   0.50    0.10    --  102.08 -99.00  90.00   62
 43  ω     44.00  70.00   0.50    0.10    --  102.08 -99.00 120.00   52
 44  ω     80.00 106.00   0.50    0.10    --  102.08 -99.00 120.00   52
 45  ω   -112.00 -17.00   0.50    0.10    --  -87.66 125.00-150.00  190
 46  ω   -112.00 -17.00   0.50    0.10    --  -87.66 125.00 -60.00  190
 47  ω   -112.00 -17.00   0.50    0.10    --  -87.66 125.00 -60.00  190
 48  ω   -155.00 -86.00   0.50    0.10    --  -87.66 -99.00-180.00  138
 49  ω   -122.00 -74.00   0.50    0.05    --  -51.43-125.00-150.00   96
 50  ω   -161.00 -70.00   0.50    0.10    --  -87.66 -59.00  53.00  182
 51  ω   -125.00 -34.00   0.50    0.05    --  -51.43 -59.00  53.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1867775000
_diffrn_orient_matrix_UB_12      -0.0427697000
_diffrn_orient_matrix_UB_13      0.0427042000
_diffrn_orient_matrix_UB_21      0.0262880000
_diffrn_orient_matrix_UB_22      -0.1083619000
_diffrn_orient_matrix_UB_23      -0.0657921000
_diffrn_orient_matrix_UB_31      0.1009997000
_diffrn_orient_matrix_UB_32      -0.0792632000
_diffrn_orient_matrix_UB_33      0.0799585000
_diffrn_oxdiff_digest_frames     
;
0156087976f892603c4c41124f633d95ce05382900b
;
_diffrn_oxdiff_digest_hkl        
;
01259247f51222d955eb688519bb5886a4e904
;
_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                3829
_reflns_number_total             4439
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.100a 64-bit (release 06-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_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         1.533
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.048
_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)+(0.0223P)²+1.8871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C59A-C53 = C59A-C60A
 1.5 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O51A, C53, C58, C59, C59A, C60A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O51A)=Sof(H59C)=Sof(H59D)=Sof(C59A)=Sof(H59E)=Sof(H59F)=Sof(C60A)=
 Sof(H60C)=Sof(H60D)=1-FVAR(1)
 Sof(O51)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=FVAR(1)
 Sof(O31A)=Sof(H32C)=Sof(H32D)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=
 Sof(H40D)=1-FVAR(2)
 Sof(O31)=Sof(H32A)=Sof(H32B)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C32(H32C,H32D), C32(H32A,H32B), C39(H39A,H39B), C39(H39C,H39D), C40(H40A,
 H40B), C40A(H40C,H40D), C52(H52A,H52B), C59(H59A,H59B), C59(H59C,H59D),
 C59A(H59E,H59F), C60(H60A,H60B), C60A(H60C,H60D)
5.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C36(H36), C37(H37), C54(H54), C55(H55), C56(H56), C57(H57)
;
_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
Ag1 Ag 0.86002(4) 0.42254(3) 0.03397(2) 0.03455(9) Uani 1 1 d . . . . .
F20 F 0.8780(3) 0.48667(16) 0.35006(14) 0.0349(5) Uani 1 1 d . . . . .
F21 F 0.8307(3) 0.59322(18) 0.52019(14) 0.0368(5) Uani 1 1 d . . . . .
F22 F 0.8676(3) 0.83437(18) 0.52602(14) 0.0361(5) Uani 1 1 d . . . . .
F23 F 0.9494(3) 0.97096(16) 0.35929(15) 0.0357(5) Uani 1 1 d . . . . .
F24 F 1.0026(3) 0.86615(17) 0.18867(13) 0.0318(4) Uani 1 1 d . . . . .
O11 O 0.8475(3) 0.5477(2) 0.15098(16) 0.0301(5) Uani 1 1 d . . . . .
O13 O 1.1167(3) 0.6325(2) 0.11653(16) 0.0271(5) Uani 1 1 d . . . . .
O31 O 0.5651(15) 0.3400(8) 0.1075(9) 0.0312(17) Uani 0.69(2) 1 d . . P A 1
O31A O 0.542(4) 0.383(2) 0.0978(19) 0.040(5) Uani 0.31(2) 1 d . . P A 2
C12 C 0.9731(4) 0.6120(3) 0.1681(2) 0.0237(6) Uani 1 1 d . . . . .
C14 C 0.9456(4) 0.6724(3) 0.2638(2) 0.0230(6) Uani 1 1 d . . . . .
C15 C 0.8981(5) 0.6067(3) 0.3500(2) 0.0254(7) Uani 1 1 d . . . . .
C16 C 0.8735(5) 0.6599(3) 0.4375(2) 0.0269(7) Uani 1 1 d . . . . .
C17 C 0.8922(5) 0.7827(3) 0.4409(2) 0.0273(7) Uani 1 1 d . . . . .
C18 C 0.9358(5) 0.8508(3) 0.3564(2) 0.0261(7) Uani 1 1 d . . . . .
C19 C 0.9628(4) 0.7963(3) 0.2697(2) 0.0258(7) Uani 1 1 d . . . . .
C32 C 0.4492(5) 0.3059(4) 0.0421(3) 0.0366(8) Uani 1 1 d . . . . .
H32C H 0.5363 0.2334 0.0275 0.044 Uiso 0.31(2) 1 calc R . P A 2
H32D H 0.4220 0.3508 -0.0207 0.044 Uiso 0.31(2) 1 calc R . P A 2
H32A H 0.5162 0.2399 0.0045 0.044 Uiso 0.69(2) 1 calc R . P A 1
H32B H 0.4186 0.3766 -0.0042 0.044 Uiso 0.69(2) 1 calc R . P A 1
C33 C 0.2711(5) 0.2619(3) 0.0884(2) 0.0287(7) Uani 1 1 d . . . . .
C34 C 0.1617(5) 0.1993(3) 0.0337(3) 0.0356(8) Uani 1 1 d . . . . .
H34 H 0.2003 0.1853 -0.0320 0.043 Uiso 1 1 calc R . . . .
C35 C -0.0021(5) 0.1574(3) 0.0743(3) 0.0402(9) Uani 1 1 d . . . . .
H35 H -0.0765 0.1159 0.0363 0.048 Uiso 1 1 calc R . . . .
C36 C -0.0568(5) 0.1764(3) 0.1703(3) 0.0403(9) Uani 1 1 d . . . . .
H36 H -0.1684 0.1469 0.1989 0.048 Uiso 1 1 calc R . . . .
C37 C 0.0504(5) 0.2384(4) 0.2248(3) 0.0402(9) Uani 1 1 d . . . . .
H37 H 0.0117 0.2512 0.2908 0.048 Uiso 1 1 calc R . . . .
C38 C 0.2153(5) 0.2825(3) 0.1842(3) 0.0283(7) Uani 1 1 d . . . . .
C39 C 0.3332(5) 0.3506(3) 0.2431(3) 0.0354(8) Uani 1 1 d . . . . .
H39A H 0.2522 0.4109 0.2805 0.042 Uiso 0.69(2) 1 calc R . P A 1
H39B H 0.3975 0.2920 0.2902 0.042 Uiso 0.69(2) 1 calc R . P A 1
H39C H 0.2769 0.4359 0.2472 0.042 Uiso 0.31(2) 1 calc R . P A 2
H39D H 0.3339 0.3119 0.3101 0.042 Uiso 0.31(2) 1 calc R . P A 2
C40 C 0.4742(11) 0.4152(10) 0.1803(6) 0.035(2) Uani 0.69(2) 1 d . . P A 1
H40A H 0.4124 0.4902 0.1484 0.042 Uiso 0.69(2) 1 calc R . P A 1
H40B H 0.5680 0.4402 0.2214 0.042 Uiso 0.69(2) 1 calc R . P A 1
C40A C 0.524(2) 0.352(2) 0.2020(11) 0.034(5) Uani 0.31(2) 1 d . . P A 2
H40C H 0.5865 0.4113 0.2355 0.041 Uiso 0.31(2) 1 calc R . P A 2
H40D H 0.5909 0.2700 0.2151 0.041 Uiso 0.31(2) 1 calc R . P A 2
O51 O 0.5669(5) 0.8609(3) 0.1732(2) 0.0381(12) Uani 0.752(8) 1 d . . P B 1
O51A O 0.5389(17) 1.0123(10) 0.2204(8) 0.036(3) Uani 0.248(8) 1 d . U P B 2
C52 C 0.4822(11) 0.7557(6) 0.2143(5) 0.0351(15) Uani 0.752(8) 1 d . . P B 1
H52A H 0.5688 0.6813 0.2055 0.042 Uiso 0.752(8) 1 calc R . P B 1
H52B H 0.3685 0.7469 0.1811 0.042 Uiso 0.752(8) 1 calc R . P B 1
C53 C 0.4342(5) 0.7700(3) 0.3204(3) 0.0337(8) Uani 1 1 d D U . . .
C54 C 0.4105(5) 0.6627(3) 0.3785(3) 0.0403(9) Uani 1 1 d . . . . .
H54 H 0.4252 0.5866 0.3493 0.048 Uiso 1 1 calc R . . . .
C55 C 0.3666(5) 0.6647(3) 0.4764(3) 0.0410(9) Uani 1 1 d . . . . .
H55 H 0.3528 0.5906 0.5147 0.049 Uiso 1 1 calc R . . . .
C56 C 0.3429(5) 0.7745(3) 0.5189(3) 0.0361(8) Uani 1 1 d . . . . .
H56 H 0.3098 0.7767 0.5866 0.043 Uiso 1 1 calc R . . . .
C57 C 0.3670(5) 0.8817(3) 0.4631(3) 0.0328(8) Uani 1 1 d . . . . .
H57 H 0.3510 0.9573 0.4932 0.039 Uiso 1 1 calc R . . . .
C58 C 0.4141(5) 0.8811(3) 0.3639(3) 0.0296(7) Uani 1 1 d . U . . .
C59 C 0.4457(6) 0.9977(4) 0.3040(3) 0.0442(9) Uani 1 1 d . U . . .
H59A H 0.5640 1.0274 0.3192 0.053 Uiso 0.752(8) 1 calc R . P B 1
H59B H 0.3437 1.0616 0.3189 0.053 Uiso 0.752(8) 1 calc R . P B 1
H59C H 0.3199 1.0383 0.2938 0.053 Uiso 0.248(8) 1 calc R . P B 2
H59D H 0.5016 1.0489 0.3478 0.053 Uiso 0.248(8) 1 calc R . P B 2
C59A C 0.468(3) 0.8025(15) 0.2086(12) 0.028(4) Uani 0.248(8) 1 d D U P B 2
H59E H 0.5943 0.7660 0.1894 0.034 Uiso 0.248(8) 1 calc R . P B 2
H59F H 0.3807 0.7579 0.1760 0.034 Uiso 0.248(8) 1 calc R . P B 2
C60 C 0.4531(11) 0.9714(6) 0.1938(5) 0.0426(18) Uani 0.752(8) 1 d . . P B 1
H60A H 0.3255 0.9648 0.1751 0.051 Uiso 0.752(8) 1 calc R . P B 1
H60B H 0.5028 1.0409 0.1542 0.051 Uiso 0.752(8) 1 calc R . P B 1
C60A C 0.452(3) 0.9327(16) 0.1635(16) 0.036(5) Uani 0.248(8) 1 d D U P B 2
H60C H 0.5123 0.9341 0.0968 0.043 Uiso 0.248(8) 1 calc R . P B 2
H60D H 0.3194 0.9625 0.1591 0.043 Uiso 0.248(8) 1 calc R . P B 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 Ag1 2.8444(5) 2_765 ?
Ag1 O11 2.191(2) . ?
Ag1 O13 2.199(2) 2_765 ?
Ag1 O31 2.523(11) . ?
Ag1 O31A 2.48(3) . ?
F20 C15 1.345(3) . ?
F21 C16 1.347(4) . ?
F22 C17 1.336(4) . ?
F23 C18 1.340(3) . ?
F24 C19 1.341(3) . ?
O11 C12 1.254(4) . ?
O13 Ag1 2.199(2) 2_765 ?
O13 C12 1.248(4) . ?
O31 C32 1.376(12) . ?
O31 C40 1.430(14) . ?
O31A C32 1.43(3) . ?
O31A C40A 1.46(3) . ?
C12 C14 1.514(4) . ?
C14 C15 1.388(4) . ?
C14 C19 1.391(4) . ?
C15 C16 1.372(5) . ?
C16 C17 1.377(5) . ?
C17 C18 1.376(5) . ?
C18 C19 1.372(5) . ?
C32 C33 1.507(5) . ?
C33 C34 1.396(5) . ?
C33 C38 1.384(5) . ?
C34 C35 1.383(5) . ?
C35 C36 1.382(6) . ?
C36 C37 1.381(6) . ?
C37 C38 1.399(5) . ?
C38 C39 1.509(5) . ?
C39 C40 1.493(8) . ?
C39 C40A 1.460(14) . ?
O51 C52 1.427(7) . ?
O51 C60 1.435(8) . ?
O51A C59 1.301(11) . ?
O51A C60A 1.44(2) . ?
C52 C53 1.498(7) . ?
C53 C54 1.397(5) . ?
C53 C58 1.392(5) . ?
C53 C59A 1.567(16) . ?
C54 C55 1.368(6) . ?
C55 C56 1.371(5) . ?
C56 C57 1.382(5) . ?
C57 C58 1.388(5) . ?
C58 C59 1.506(5) . ?
C59 C60 1.566(9) . ?
C59A C60A 1.519(17) . ?

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
O11 Ag1 Ag1 78.23(6) . 2_765 ?
O11 Ag1 O13 156.93(8) . 2_765 ?
O11 Ag1 O31 89.7(3) . . ?
O11 Ag1 O31A 84.9(6) . . ?
O13 Ag1 Ag1 84.29(6) 2_765 2_765 ?
O13 Ag1 O31 104.3(3) 2_765 . ?
O13 Ag1 O31A 105.3(6) 2_765 . ?
O31 Ag1 Ag1 164.2(2) . 2_765 ?
O31A Ag1 Ag1 153.4(6) . 2_765 ?
C12 O11 Ag1 125.9(2) . . ?
C12 O13 Ag1 118.0(2) . 2_765 ?
C32 O31 Ag1 115.4(7) . . ?
C32 O31 C40 114.4(8) . . ?
C40 O31 Ag1 111.9(7) . . ?
C32 O31A Ag1 115.3(15) . . ?
C32 O31A C40A 113.4(17) . . ?
C40A O31A Ag1 114.0(18) . . ?
O11 C12 C14 115.4(3) . . ?
O13 C12 O11 128.4(3) . . ?
O13 C12 C14 116.2(3) . . ?
C15 C14 C12 121.3(3) . . ?
C15 C14 C19 116.6(3) . . ?
C19 C14 C12 122.1(3) . . ?
F20 C15 C14 120.1(3) . . ?
F20 C15 C16 117.8(3) . . ?
C16 C15 C14 122.1(3) . . ?
F21 C16 C15 120.7(3) . . ?
F21 C16 C17 119.4(3) . . ?
C15 C16 C17 119.9(3) . . ?
F22 C17 C16 119.8(3) . . ?
F22 C17 C18 120.8(3) . . ?
C18 C17 C16 119.4(3) . . ?
F23 C18 C17 119.5(3) . . ?
F23 C18 C19 120.3(3) . . ?
C19 C18 C17 120.2(3) . . ?
F24 C19 C14 119.8(3) . . ?
F24 C19 C18 118.3(3) . . ?
C18 C19 C14 121.8(3) . . ?
O31 C32 C33 113.9(6) . . ?
O31A C32 C33 116.3(11) . . ?
C34 C33 C32 119.4(3) . . ?
C38 C33 C32 120.8(3) . . ?
C38 C33 C34 119.8(3) . . ?
C35 C34 C33 120.7(4) . . ?
C36 C35 C34 119.6(4) . . ?
C37 C36 C35 120.0(3) . . ?
C36 C37 C38 120.9(4) . . ?
C33 C38 C37 118.9(3) . . ?
C33 C38 C39 119.8(3) . . ?
C37 C38 C39 121.3(3) . . ?
C40 C39 C38 111.9(4) . . ?
C40A C39 C38 112.9(6) . . ?
O31 C40 C39 112.0(9) . . ?
O31A C40A C39 114(2) . . ?
C52 O51 C60 111.3(5) . . ?
C59 O51A C60A 100.8(11) . . ?
O51 C52 C53 109.0(5) . . ?
C54 C53 C52 116.5(4) . . ?
C54 C53 C59A 135.2(7) . . ?
C58 C53 C52 124.7(4) . . ?
C58 C53 C54 118.8(3) . . ?
C58 C53 C59A 105.9(7) . . ?
C55 C54 C53 121.6(3) . . ?
C54 C55 C56 119.5(3) . . ?
C55 C56 C57 120.0(4) . . ?
C56 C57 C58 121.2(3) . . ?
C53 C58 C59 120.1(3) . . ?
C57 C58 C53 118.9(3) . . ?
C57 C58 C59 121.0(3) . . ?
O51A C59 C58 128.9(6) . . ?
C58 C59 C60 108.5(4) . . ?
C60A C59A C53 123.2(14) . . ?
O51 C60 C59 112.1(4) . . ?
O51A C60A C59A 111.0(17) . . ?

_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 1.577
_oxdiff_exptl_absorpt_empirical_full_min 0.605
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: isochroman/pentane'
####################################################################### 
# 
# 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_THF
_database_code_depnum_ccdc_archive 'CCDC 2310153'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H8 Ag F5 O3'
_chemical_formula_sum            'C11 H8 Ag F5 O3'
_chemical_formula_weight         391.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.52780(10)
_cell_length_b                   8.60310(10)
_cell_length_c                   13.1699(2)
_cell_angle_alpha                103.2250(10)
_cell_angle_beta                 94.823(2)
_cell_angle_gamma                100.843(2)
_cell_volume                     593.499(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14686
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      75.7750
_cell_measurement_theta_min      3.4460
_shelx_estimated_absorpt_T_max   0.522
_shelx_estimated_absorpt_T_min   0.282
_exptl_absorpt_coefficient_mu    14.354
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             380
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 8 0.0361
0 1 -8 0.0161
3 -1 2 0.0496
-4 1 1 0.0637
0 -4 -4 0.0271
0 4 4 0.0291
-3 1 -5 0.0392
0 -5 3 0.0364
0 5 -3 0.0338
2 -5 1 0.0546
-2 -4 3 0.0552
0 5 -6 0.0313
0 -5 6 0.0381
0 -4 7 0.0389
0 -5 -2 0.0312

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.1955 -0.5851 8.4676 -0.7816 0.5977 -0.1784
0.1955 0.5851 -8.4676 0.7816 -0.5977 0.1784
3.4592 -1.1911 1.5515 -0.3030 0.2353 0.9235
-3.5868 1.0400 0.9485 0.0755 -0.0614 -0.9953
-0.1958 -3.9709 -3.9767 -0.0250 -0.9994 0.0222
0.1958 3.9709 3.9767 0.0250 0.9994 -0.0222
-3.0012 0.9885 -4.9897 0.5729 -0.5171 -0.7462
0.0029 -4.9965 2.9985 -0.7257 -0.5647 -0.0246
-0.0029 4.9965 -2.9985 0.7257 0.5647 0.0246
2.0018 -4.9911 0.9983 -0.5862 -0.5584 0.5498
-1.9970 -4.0031 3.0008 -0.5995 -0.5755 -0.5733
-0.0038 4.9954 -5.9946 0.9840 0.3131 0.0695
0.0038 -4.9954 5.9946 -0.9840 -0.3131 -0.0695
0.0037 -3.9955 6.9928 -0.9766 -0.0660 -0.0885
0.0014 -4.9983 -1.9949 -0.2952 -0.9840 0.0501

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19334
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.476
_diffrn_reflns_theta_min         3.478
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -13.00   0.50    0.05    --  -87.62  57.00   0.00   82
  2  ω    -54.00 -13.00   0.50    0.05    --  -87.62  57.00 -60.00   82
  3  ω     -4.00  25.00   0.50    0.05    --  -51.51  19.00 -90.00   58
  4  ω     35.00 126.00   0.50    0.05    --   51.89-156.00 -62.00  182
  5  ω     35.00 133.00   0.50    0.05    --  102.07-156.00 -62.00  196
  6  ω     35.00 106.00   0.50    0.05    --  102.07 -99.00 -30.00  142
  7  ω     32.00 111.00   0.50    0.05    --  102.07-125.00 -30.00  158
  8  ω     35.00 106.00   0.50    0.05    --  102.07 -99.00 -90.00  142
  9  ω     16.00 102.00   0.50    0.05    --   51.89-120.00  93.00  172
 10  ω     32.00 111.00   0.50    0.05    --  102.07-125.00  30.00  158
 11  ω     32.00 110.00   0.50    0.05    --  102.07-120.00  93.00  156
 12  ω     35.00 127.00   0.50    0.05    --  102.07 -77.00  90.00  184
 13  ω     35.00 127.00   0.50    0.05    --  102.07 -77.00  30.00  184
 14  ω     28.00  79.00   0.50    0.05    --  102.07 -57.00 120.00  102
 15  ω     28.00  79.00   0.50    0.05    --  102.07 -57.00 150.00  102
 16  ω     28.00  79.00   0.50    0.05    --  102.07 -57.00  90.00  102
 17  ω     25.00  52.00   0.50    0.05    --  102.07 -38.00  30.00   54
 18  ω     25.00  52.00   0.50    0.05    --  102.07 -38.00 -30.00   54
 19  ω     25.00  52.00   0.50    0.05    --  102.07 -38.00   0.00   54
 20  ω     28.00  79.00   0.50    0.05    --  102.07 -57.00 -30.00  102
 21  ω    -25.00  29.00   0.50    0.05    --   51.89 -19.00 120.00  108
 22  ω     25.00  52.00   0.50    0.05    --  102.07 -38.00 -60.00   54
 23  ω     25.00  52.00   0.50    0.05    --  102.07 -38.00-180.00   54
 24  ω     28.00  79.00   0.50    0.05    --  102.07 -57.00-120.00  102
 25  ω     88.00 176.00   0.50    0.05    --  102.07  38.00   0.00  176
 26  ω     78.00 169.00   0.50    0.05    --  102.07  77.00  30.00  182
 27  ω     85.00 176.00   0.50    0.05    --  102.07  57.00  90.00  182
 28  ω     88.00 176.00   0.50    0.05    --  102.07  38.00 120.00  176
 29  ω     78.00 169.00   0.50    0.05    --  102.07  77.00 -90.00  182
 30  ω     88.00 176.00   0.50    0.05    --  102.07  38.00-120.00  176
 31  ω     88.00 176.00   0.50    0.05    --  102.07  38.00-180.00  176
 32  ω     59.00 119.00   0.50    0.05    --   51.89 156.00 -25.00  120
 33  ω     59.00 161.00   0.50    0.05    --  102.07 156.00 -25.00  204
 34  ω     83.00 173.00   0.50    0.05    --  102.07 120.00 177.00  180
 35  ω   -109.00 -17.00   0.50    0.05    --  -87.62 120.00 177.00  184
 36  ω   -101.00 -10.00   0.50    0.05    --  -51.51 120.00 177.00  182
 37  ω   -132.00 -29.00   0.50    0.05    --  -87.62 156.00 -25.00  206
 38  ω   -125.00 -29.00   0.50    0.05    --  -51.51 156.00 -25.00  192
 39  ω   -128.00 -12.00   0.50    0.05    --  -51.51 -19.00  90.00  232
 40  ω   -119.00 -27.00   0.50    0.05    --  -51.51 -77.00 120.00  184
 41  ω   -119.00 -27.00   0.50    0.05    --  -51.51 -77.00  60.00  184
 42  ω   -119.00 -27.00   0.50    0.05    --  -51.51 -77.00  30.00  184
 43  ω   -119.00 -27.00   0.50    0.05    --  -51.51 -77.00 -30.00  184
 44  ω   -119.00 -27.00   0.50    0.05    --  -51.51 -77.00   0.00  184
 45  ω   -119.00 -27.00   0.50    0.05    --  -51.51 -77.00 -60.00  184
 46  ω   -119.00 -27.00   0.50    0.05    --  -51.51 -77.00-120.00  184
 47  ω   -119.00 -27.00   0.50    0.05    --  -51.51 -77.00-180.00  184
 48  ω   -155.00 -63.00   0.50    0.05    --  -87.62 -77.00-150.00  184
 49  ω   -155.00 -63.00   0.50    0.05    --  -87.62 -77.00-120.00  184
 50  ω   -155.00 -63.00   0.50    0.05    --  -87.62 -77.00   0.00  184
 51  ω   -162.00 -70.00   0.50    0.05    --  -87.62 -57.00 -60.00  184
 52  ω   -155.00 -63.00   0.50    0.05    --  -87.62 -77.00  60.00  184
 53  ω   -155.00 -63.00   0.50    0.05    --  -87.62 -77.00 150.00  184
 54  ω   -158.00 -77.00   0.50    0.05    --  -87.62-120.00  93.00  162
 55  ω   -118.00 -53.00   0.50    0.05    --  -51.51-156.00 -62.00  130
 56  ω   -154.00 -53.00   0.50    0.05    --  -87.62-156.00 -62.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0167400000
_diffrn_orient_matrix_UB_12      0.0934796000
_diffrn_orient_matrix_UB_13      -0.0862333000
_diffrn_orient_matrix_UB_21      0.0866697000
_diffrn_orient_matrix_UB_22      0.1634113000
_diffrn_orient_matrix_UB_23      0.0838824000
_diffrn_orient_matrix_UB_31      0.2723521000
_diffrn_orient_matrix_UB_32      -0.0039420000
_diffrn_orient_matrix_UB_33      -0.0150492000
_diffrn_oxdiff_digest_frames     
;
01a2e39d0752bb38ca16e7775020888b4008604ca12
;
_diffrn_oxdiff_digest_hkl        
;
0113fe4bd0aa02f5dc9f0c32b831eda34bfe63
;
_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                2357
_reflns_number_total             2418
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         0.385
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0163
_refine_ls_restrained_S_all      1.116
_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)+(0.0191P)²+0.4381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
;
_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
Ag1 Ag 0.76401(2) 0.43041(2) 0.43886(2) 0.02117(6) Uani 1 1 d . . . . .
F20 F 0.9634(2) 0.82665(17) 0.84354(10) 0.0365(3) Uani 1 1 d . . . . .
F21 F 0.7383(3) 0.91527(19) 1.01314(12) 0.0507(4) Uani 1 1 d . . . . .
F22 F 0.3164(3) 0.72244(19) 1.04154(10) 0.0412(3) Uani 1 1 d . . . . .
F23 F 0.1202(2) 0.43470(17) 0.89840(10) 0.0347(3) Uani 1 1 d . . . . .
F24 F 0.3389(2) 0.34137(14) 0.72845(10) 0.0278(3) Uani 1 1 d . . . . .
O11 O 1.0107(3) 0.57240(19) 0.69006(11) 0.0258(3) Uani 1 1 d . . . . .
O13 O 0.6332(3) 0.47044(17) 0.59573(10) 0.0216(3) Uani 1 1 d . . . . .
O31 O 0.4610(3) 0.16734(19) 0.36548(13) 0.0328(4) Uani 1 1 d . . . . .
C12 C 0.7790(4) 0.5364(2) 0.67961(15) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.6607(4) 0.5802(2) 0.77873(15) 0.0190(4) Uani 1 1 d . . . . .
C15 C 0.7577(4) 0.7253(3) 0.85470(16) 0.0246(4) Uani 1 1 d . . . . .
C16 C 0.6430(4) 0.7732(3) 0.94216(17) 0.0310(5) Uani 1 1 d . . . . .
C17 C 0.4278(4) 0.6759(3) 0.95684(16) 0.0275(5) Uani 1 1 d . . . . .
C18 C 0.3287(4) 0.5305(3) 0.88408(16) 0.0236(4) Uani 1 1 d . . . . .
C19 C 0.4441(4) 0.4845(2) 0.79654(15) 0.0197(4) Uani 1 1 d . . . . .
C32 C 0.4892(4) 0.0240(3) 0.28926(19) 0.0319(5) Uani 1 1 d . . . . .
H32A H 0.6332 -0.0173 0.3138 0.038 Uiso 1 1 calc R . . . .
H32B H 0.5139 0.0491 0.2207 0.038 Uiso 1 1 calc R . . . .
C33 C 0.2489(4) -0.1005(3) 0.27966(19) 0.0324(5) Uani 1 1 d . . . . .
H33A H 0.2745 -0.2137 0.2583 0.039 Uiso 1 1 calc R . . . .
H33B H 0.1184 -0.0856 0.2287 0.039 Uiso 1 1 calc R . . . .
C34 C 0.1837(4) -0.0607(3) 0.39141(19) 0.0316(5) Uani 1 1 d . . . . .
H34A H 0.0042 -0.0997 0.3930 0.038 Uiso 1 1 calc R . . . .
H34B H 0.2806 -0.1088 0.4380 0.038 Uiso 1 1 calc R . . . .
C35 C 0.2567(4) 0.1243(3) 0.42221(18) 0.0298(5) Uani 1 1 d . . . . .
H35A H 0.1155 0.1720 0.4025 0.036 Uiso 1 1 calc R . . . .
H35B H 0.3085 0.1651 0.4990 0.036 Uiso 1 1 calc R . . . .


_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 Ag1 2.8408(3) 2_766 ?
Ag1 O11 2.1868(14) 2_766 ?
Ag1 O13 2.2201(13) . ?
Ag1 O13 2.5439(14) 2_666 ?
Ag1 O31 2.4823(15) . ?
F20 C15 1.337(2) . ?
F21 C16 1.341(3) . ?
F22 C17 1.337(2) . ?
F23 C18 1.339(2) . ?
F24 C19 1.340(2) . ?
O11 Ag1 2.1868(14) 2_766 ?
O11 C12 1.248(2) . ?
O13 Ag1 2.5439(14) 2_666 ?
O13 C12 1.258(2) . ?
O31 C32 1.444(3) . ?
O31 C35 1.443(3) . ?
C12 C14 1.512(3) . ?
C14 C15 1.390(3) . ?
C14 C19 1.390(3) . ?
C15 C16 1.379(3) . ?
C16 C17 1.375(3) . ?
C17 C18 1.374(3) . ?
C18 C19 1.379(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.518(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.523(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.515(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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
O11 Ag1 Ag1 81.72(4) 2_766 2_766 ?
O11 Ag1 O13 164.33(5) 2_766 . ?
O11 Ag1 O13 112.50(5) 2_766 2_666 ?
O11 Ag1 O31 99.44(5) 2_766 . ?
O13 Ag1 Ag1 82.72(4) . 2_766 ?
O13 Ag1 Ag1 135.54(3) 2_666 2_766 ?
O13 Ag1 O13 77.89(5) . 2_666 ?
O13 Ag1 O31 94.02(5) . . ?
O31 Ag1 Ag1 142.71(4) . 2_766 ?
O31 Ag1 O13 78.76(5) . 2_666 ?
C12 O11 Ag1 125.30(13) . 2_766 ?
Ag1 O13 Ag1 102.11(5) . 2_666 ?
C12 O13 Ag1 122.28(12) . . ?
C12 O13 Ag1 120.09(12) . 2_666 ?
C32 O31 Ag1 129.02(13) . . ?
C35 O31 Ag1 118.84(12) . . ?
C35 O31 C32 109.64(16) . . ?
O11 C12 O13 127.32(18) . . ?
O11 C12 C14 116.16(17) . . ?
O13 C12 C14 116.51(17) . . ?
C15 C14 C12 120.87(18) . . ?
C19 C14 C12 122.62(17) . . ?
C19 C14 C15 116.42(18) . . ?
F20 C15 C14 120.71(18) . . ?
F20 C15 C16 117.39(19) . . ?
C16 C15 C14 121.87(19) . . ?
F21 C16 C15 120.6(2) . . ?
F21 C16 C17 119.31(19) . . ?
C17 C16 C15 120.1(2) . . ?
F22 C17 C16 120.1(2) . . ?
F22 C17 C18 120.3(2) . . ?
C18 C17 C16 119.56(19) . . ?
F23 C18 C17 119.80(18) . . ?
F23 C18 C19 120.43(19) . . ?
C17 C18 C19 119.77(19) . . ?
F24 C19 C14 120.71(17) . . ?
F24 C19 C18 117.04(18) . . ?
C18 C19 C14 122.25(18) . . ?
O31 C32 H32A 110.7 . . ?
O31 C32 H32B 110.7 . . ?
O31 C32 C33 105.13(18) . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C32 C33 H33A 111.4 . . ?
C32 C33 H33B 111.4 . . ?
C32 C33 C34 101.72(18) . . ?
H33A C33 H33B 109.3 . . ?
C34 C33 H33A 111.4 . . ?
C34 C33 H33B 111.4 . . ?
C33 C34 H34A 111.4 . . ?
C33 C34 H34B 111.4 . . ?
H34A C34 H34B 109.3 . . ?
C35 C34 C33 101.85(18) . . ?
C35 C34 H34A 111.4 . . ?
C35 C34 H34B 111.4 . . ?
O31 C35 C34 105.93(18) . . ?
O31 C35 H35A 110.6 . . ?
O31 C35 H35B 110.6 . . ?
C34 C35 H35A 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?

_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 1.154
_oxdiff_exptl_absorpt_empirical_full_min 0.897
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran/pentane'
####################################################################### 
# 
# 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_Eucalyptol
_database_code_depnum_ccdc_archive 'CCDC 2310162'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT088_1_Eucalyptol        
;
PROBLEM: Poor Data / Parameter Ratio ....................       9.70 Note  
RESPONSE: A significant portion 
of the asymmetric unit cell was 
found to be disordered over two 
positions and modelled 
accordingly, with the number 
of restraints necessary to 
ensure chemical sensibility 
lowering the data-to-parameter 
ratio to just below 10. However, 
the identity of the complex was 
clearly established without issue.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H36 Ag3 F15 O8'
_chemical_formula_sum            'C41 H36 Ag3 F15 O8'
_chemical_formula_weight         1265.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4062(3)
_cell_length_b                   13.45738(19)
_cell_length_c                   13.9666(3)
_cell_angle_alpha                85.3721(16)
_cell_angle_beta                 70.664(2)
_cell_angle_gamma                86.9586(16)
_cell_volume                     2192.24(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39866
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.3220
_cell_measurement_theta_min      3.2890
_shelx_estimated_absorpt_T_max   0.521
_shelx_estimated_absorpt_T_min   0.227
_exptl_absorpt_coefficient_mu    11.697
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 0 0 0.0321
-8 0 0 0.0321
0 -2 -9 0.0823
0 2 9 0.0823
0 9 0 0.0876
3 0 9 0.0782
-3 0 -9 0.0782
0 -9 0 0.0817
6 2 8 0.0842
5 7 0 0.0605
1 0 9 0.0746
1 2 -8 0.0816
7 4 0 0.0424
0 0 -8 0.0688

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.6003 0.1046 0.0083 0.0252 0.9991 -0.0354
-7.6003 -0.1046 -0.0083 -0.0252 -0.9991 0.0354
-0.2200 -1.7260 -8.5604 0.0055 0.3370 0.9415
0.2200 1.7260 8.5604 -0.0055 -0.3370 -0.9415
0.0949 8.6888 -0.2014 0.9940 -0.0246 -0.1065
2.9356 0.3013 9.0499 -0.1744 0.0073 -0.9846
-2.9356 -0.3013 -9.0499 0.1744 -0.0073 0.9846
-0.0893 -8.6871 0.2186 -0.9942 0.0246 0.1046
6.3608 1.6048 7.5447 0.0156 0.5139 -0.8577
5.2027 6.5648 0.1459 0.7530 0.6441 -0.1346
1.0292 -0.4976 8.7948 -0.2627 -0.2287 -0.9374
0.5722 2.3331 -7.8465 0.4520 0.3902 0.8021
7.0000 4.0000 0.0000 0.4677 0.9000 -0.0891
0.0000 0.0000 -8.0000 0.1891 0.3336 0.8553

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53860
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.484
_diffrn_reflns_theta_min         3.296
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  26.00   0.50    0.05    --  -51.89  38.00  60.00  106
  2  ω    -54.00 -13.00   0.50    0.05    --  -87.61  57.00   0.00   82
  3  ω    -54.00 -13.00   0.50    0.05    --  -87.61  57.00 -30.00   82
  4  ω    -54.00 -13.00   0.50    0.05    --  -87.61  57.00 -90.00   82
  5  ω     -4.00  25.00   0.50    0.05    --  -51.89  19.00 -30.00   58
  6  ω     -4.00  25.00   0.50    0.05    --  -51.89  19.00 120.00   58
  7  ω     36.00 127.00   0.50    0.05    --   52.14-158.00 160.00  182
  8  ω     36.00 134.00   0.50    0.05    --  102.08-158.00 160.00  196
  9  ω     36.00  78.00   0.50    0.05    --  102.08-125.00  90.00   84
 10  ω     32.00  79.00   0.50    0.05    --  102.08-125.00 120.00   94
 11  ω     33.00 109.00   0.50    0.05    --  102.08-119.00 -45.00  152
 12  ω     35.00 106.00   0.50    0.05    --  102.08 -99.00   0.00  142
 13  ω     32.00 107.00   0.50    0.05    --  102.08-125.00 -60.00  150
 14  ω     32.00 111.00   0.50    0.05    --  102.08-125.00 -90.00  158
 15  ω     47.00  89.00   0.50    0.05    --  102.08-125.00-120.00   84
 16  ω     52.00 103.00   0.50    0.05    --  102.08 -99.00-180.00  102
 17  ω     55.00 104.00   0.50    0.05    --  102.08 -99.00 -60.00   98
 18  ω     15.00 100.00   0.50    0.05    --   52.14-119.00 -45.00  170
 19  ω     74.00 100.00   0.50    0.05    --  102.08 -99.00  30.00   52
 20  ω     65.00 106.00   0.50    0.05    --  102.08 -99.00  60.00   82
 21  ω     37.00 101.00   0.50    0.05    --  102.08 -99.00 120.00  128
 22  ω     50.00 106.00   0.50    0.05    --  102.08 -99.00 150.00  112
 23  ω     74.00 105.00   0.50    0.05    --  102.08 -99.00 -30.00   62
 24  ω     28.00  79.00   0.50    0.05    --  102.08 -57.00   0.00  102
 25  ω     25.00  52.00   0.50    0.05    --  102.08 -38.00 -60.00   54
 26  ω     28.00  79.00   0.50    0.05    --  102.08 -57.00 -90.00  102
 27  ω     43.00  78.00   0.50    0.05    --  102.08 -57.00-150.00   70
 28  ω     25.00  52.00   0.50    0.05    --  102.08 -38.00-180.00   54
 29  ω     25.00  50.00   0.50    0.05    --  102.08 -38.00 -30.00   50
 30  ω     28.00  79.00   0.50    0.05    --  102.08 -57.00 -30.00  102
 31  ω     28.00  79.00   0.50    0.05    --  102.08 -57.00 150.00  102
 32  ω     25.00  51.00   0.50    0.05    --  102.08 -38.00  90.00   52
 33  ω     64.00 100.00   0.50    0.05    --  102.08  19.00   0.00   72
 34  ω     94.00 120.00   0.50    0.05    --  102.08  38.00 -30.00   52
 35  ω    130.00 157.00   0.50    0.05    --  102.08  38.00 -30.00   54
 36  ω     88.00 171.00   0.50    0.05    --  102.08  38.00-180.00  166
 37  ω     46.00 137.00   0.50    0.05    --   70.00  77.00   2.60  182
 38  ω    132.00 158.00   0.50    0.05    --  102.08  19.00   0.00   52
 39  ω     63.00 176.00   0.50    0.05    --  102.08  19.00 120.00  226
 40  ω     84.00 172.00   0.50    0.05    --  102.08 119.00  39.00  176
 41  ω     58.00 160.00   0.50    0.05    --  102.08 158.00-165.00  204
 42  ω     82.00 123.00   0.50    0.05    --  102.08 125.00-180.00   82
 43  ω    136.00 162.00   0.50    0.05    --  102.08 125.00-180.00   52
 44  ω     58.00 119.00   0.50    0.05    --   52.14 158.00-165.00  122
 45  ω   -127.00 -30.00   0.50    0.05    --  -51.89 158.00-165.00  194
 46  ω   -109.00 -18.00   0.50    0.05    --  -87.61 119.00  39.00  182
 47  ω   -100.00  -9.00   0.50    0.05    --  -51.89 119.00  39.00  182
 48  ω   -134.00 -30.00   0.50    0.05    --  -87.61 158.00-165.00  208
 49  ω   -119.00 -27.00   0.50    0.05    --  -51.89 -77.00-180.00  184
 50  ω   -157.00 -78.00   0.50    0.05    --  -87.61-119.00 -45.00  158
 51  ω   -158.00 -74.00   0.50    0.05    --  -87.61-125.00   0.00  168
 52  ω   -118.00 -51.00   0.50    0.05    --  -51.89-158.00 160.00  134
 53  ω   -154.00 -51.00   0.50    0.05    --  -87.61-158.00 160.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0017696000
_diffrn_orient_matrix_UB_12      0.1138334000
_diffrn_orient_matrix_UB_13      -0.0236346000
_diffrn_orient_matrix_UB_21      0.1315676000
_diffrn_orient_matrix_UB_22      -0.0052349000
_diffrn_orient_matrix_UB_23      -0.0416964000
_diffrn_orient_matrix_UB_31      -0.0043326000
_diffrn_orient_matrix_UB_32      -0.0146895000
_diffrn_orient_matrix_UB_33      -0.1069078000
_diffrn_oxdiff_digest_frames     
;
014ed71eaef849cada2d1add62f1e8972906260d1c0
;
_diffrn_oxdiff_digest_hkl        
;
01c28c81c0349c479c005333a233c31e6577cd
;
_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                8507
_reflns_number_total             8953
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         2.537
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         8953
_refine_ls_number_restraints     705
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.076
_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)+(0.0413P)²+4.4489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Rigid body (RIGU) restrains
 F100, F101, F102, F103, F104, C94, C95, C96, C97, C98, C99
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F40, F41, F42, F43, F44, C34, C35, C36, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O201, C203, C209, C212, C214, C215, C216, C217, C218, C220, C221
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O201, C202, C203, C204, C205, C206, C207, C208, C209, C210, C211
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F120, F121, F122, F123, F124, C114, C115, C116, C117, C118, C119
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F20, F21, F22, F23, F24, C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F60, F61, F62, F63, F64, C52, C54, C55, C56, C57, C58, C59
 with sigma for 1-2 distances of 0.0025 and sigma for 1-3 distances of 0.0025
3. Others
 Sof(C202)=Sof(H20A)=Sof(C204)=Sof(H20B)=Sof(H20C)=Sof(C205)=Sof(H20D)=
 Sof(H20E)=Sof(C206)=Sof(C207)=Sof(H20F)=Sof(H20G)=Sof(C208)=Sof(H20H)=
 Sof(H20I)=Sof(H20M)=Sof(H20N)=Sof(H20O)=Sof(C210)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=Sof(C211)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(H203)=Sof(H20J)=Sof(H20K)=Sof(H20L)=Sof(C212)=Sof(C214)=Sof(H21G)=
 Sof(H21H)=Sof(C215)=Sof(H21I)=Sof(H21J)=Sof(C216)=Sof(C217)=Sof(H21K)=
 Sof(H21L)=Sof(C218)=Sof(H21M)=Sof(H21N)=Sof(C220)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C221)=Sof(H22D)=Sof(H22E)=Sof(H22F)=FVAR(1)
 Sof(F40)=Sof(F41)=Sof(F42)=Sof(F43)=Sof(F44)=Sof(C36)=Sof(C35)=Sof(C34)=
 Sof(C39)=Sof(C38)=Sof(C37)=1-FVAR(2)
 Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(C14)=Sof(C15)=Sof(C16)=
 Sof(C17)=Sof(C18)=Sof(C19)=FVAR(2)
 Sof(F80)=Sof(F81)=Sof(F82)=Sof(F83)=Sof(F84)=Sof(C79)=Sof(C74)=Sof(C75)=
 Sof(C76)=Sof(C77)=Sof(C78)=1-FVAR(3)
 Sof(F60)=Sof(F61)=Sof(F62)=Sof(F63)=Sof(F64)=Sof(C59)=Sof(C54)=Sof(C55)=
 Sof(C56)=Sof(C57)=Sof(C58)=FVAR(3)
 Sof(F120)=Sof(F121)=Sof(F122)=Sof(F123)=Sof(F124)=Sof(C119)=Sof(C118)=
 Sof(C117)=Sof(C116)=Sof(C115)=Sof(C114)=1-FVAR(4)
 Sof(F100)=Sof(F101)=Sof(F102)=Sof(F103)=Sof(F104)=Sof(C99)=Sof(C98)=Sof(C97)=
 Sof(C96)=Sof(C95)=Sof(C94)=FVAR(4)
4.a Ternary CH refined with riding coordinates:
 C203(H203), C203(H20A), C233(H233)
4.b Secondary CH2 refined with riding coordinates:
 C204(H20B,H20C), C205(H20D,H20E), C207(H20F,H20G), C208(H20H,H20I), C214(H21G,
 H21H), C215(H21I,H21J), C217(H21K,H21L), C218(H21M,H21N), C234(H23A,H23B),
 C235(H23C,H23D), C237(H23E,H23F), C238(H23G,H23H)
4.c Fitted hexagon refined as free rotating group:
 C36(C35,C34,C39,C38,C37), C59(C54,C55,C56,C57,C58), C79(C74,C75,C76,C77,C78),
 C99(C98,C97,C96,C95,C94), C119(C118,C117,C116,C115,C114)
4.d Idealised Me refined as rotating group:
 C209(H20J,H20K,H20L), C209(H20M,H20N,H20O), C210(H21A,H21B,H21C), C211(H21D,
 H21E,H21F), C220(H22A,H22B,H22C), C221(H22D,H22E,H22F), C239(H23I,H23J,H23K),
 C240(H24A,H24B,H24C), C241(H24D,H24E,H24F)
;
_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
Ag1 Ag 0.40022(2) 0.99475(2) 0.46965(2) 0.02710(6) Uani 1 1 d . . . . .
Ag2 Ag 0.43234(2) 0.76064(2) 0.34048(2) 0.02882(6) Uani 1 1 d . . . . .
Ag3 Ag 0.40211(2) 0.60351(2) 0.49685(2) 0.03256(7) Uani 1 1 d . . . . .
F20 F 0.6356(11) 1.0080(12) 0.1313(10) 0.047(2) Uani 0.56(3) 1 d . U P A 1
F21 F 0.7612(11) 0.9400(14) -0.0476(8) 0.064(3) Uani 0.56(3) 1 d . U P A 1
F22 F 0.9094(14) 0.7832(11) -0.0542(11) 0.069(4) Uani 0.56(3) 1 d . U P A 1
F23 F 0.9378(11) 0.6996(7) 0.1219(13) 0.064(3) Uani 0.56(3) 1 d . U P A 1
F24 F 0.8129(11) 0.7702(10) 0.3015(12) 0.049(2) Uani 0.56(3) 1 d . U P A 1
F40 F 0.6063(19) 1.0257(12) 0.1325(13) 0.052(3) Uani 0.44(3) 1 d . U P A 2
F41 F 0.7291(19) 0.9686(10) -0.0547(10) 0.068(3) Uani 0.44(3) 1 d . U P A 2
F42 F 0.8795(13) 0.8113(15) -0.0758(10) 0.056(3) Uani 0.44(3) 1 d . U P A 2
F43 F 0.9160(10) 0.7165(12) 0.0907(12) 0.054(3) Uani 0.44(3) 1 d . U P A 2
F44 F 0.7997(14) 0.7761(14) 0.2763(13) 0.049(3) Uani 0.44(3) 1 d . U P A 2
F60 F 0.0833(14) 0.9099(13) 0.5480(11) 0.052(3) Uani 0.305(19) 1 d . U P B 2
F61 F -0.0383(14) 1.0270(14) 0.7001(11) 0.070(5) Uani 0.305(19) 1 d . U P B 2
F62 F 0.0046(15) 1.0111(11) 0.8892(10) 0.049(3) Uani 0.305(19) 1 d . U P B 2
F63 F 0.1518(16) 0.8707(12) 0.9176(10) 0.059(4) Uani 0.305(19) 1 d . U P B 2
F64 F 0.2770(17) 0.7614(9) 0.7657(9) 0.051(3) Uani 0.305(19) 1 d . U P B 2
F80 F 0.1153(6) 0.9450(6) 0.5263(5) 0.0631(17) Uani 0.695(19) 1 d . U P B 1
F81 F -0.0045(5) 1.0679(6) 0.6635(9) 0.093(2) Uani 0.695(19) 1 d . U P B 1
F82 F -0.0146(7) 1.0359(8) 0.8586(8) 0.081(3) Uani 0.695(19) 1 d . U P B 1
F83 F 0.1046(8) 0.8815(8) 0.9155(5) 0.077(2) Uani 0.695(19) 1 d . U P B 1
F84 F 0.2222(7) 0.7512(4) 0.7807(3) 0.0533(14) Uani 0.695(19) 1 d . U P B 1
F100 F 0.7006(14) 0.5077(16) 0.1279(12) 0.057(3) Uani 0.56(4) 1 d . U P C 2
F101 F 0.9060(9) 0.4155(16) 0.0498(14) 0.072(4) Uani 0.56(4) 1 d . U P C 2
F102 F 1.0530(11) 0.3938(14) 0.1583(15) 0.065(3) Uani 0.56(4) 1 d . U P C 2
F103 F 0.9933(12) 0.4674(13) 0.3459(12) 0.049(2) Uani 0.56(4) 1 d . U P C 2
F104 F 0.7869(14) 0.5600(14) 0.4239(11) 0.037(2) Uani 0.56(4) 1 d . U P C 2
F120 F 0.6982(17) 0.5365(19) 0.1081(16) 0.057(4) Uani 0.44(4) 1 d . U P C 1
F121 F 0.9039(12) 0.4514(16) 0.0149(15) 0.068(4) Uani 0.44(4) 1 d . U P C 1
F122 F 1.0547(13) 0.4122(16) 0.1205(18) 0.062(4) Uani 0.44(4) 1 d . U P C 1
F123 F 0.9962(15) 0.4551(15) 0.3163(18) 0.050(3) Uani 0.44(4) 1 d . U P C 1
F124 F 0.7921(17) 0.5375(14) 0.4101(16) 0.033(2) Uani 0.44(4) 1 d . U P C 1
O11 O 0.5302(2) 0.91700(18) 0.34087(18) 0.0383(5) Uani 1 1 d . . . . .
O13 O 0.6854(2) 0.9672(2) 0.36983(19) 0.0456(6) Uani 1 1 d . . . . .
O51 O 0.31211(19) 0.82520(16) 0.48719(17) 0.0317(5) Uani 1 1 d . . . . .
O53 O 0.2558(2) 0.68638(18) 0.58725(19) 0.0390(5) Uani 1 1 d . . . . .
O91 O 0.5999(2) 0.66701(18) 0.27966(18) 0.0382(5) Uani 1 1 d . . . . .
O93 O 0.5596(2) 0.54005(19) 0.39717(19) 0.0392(6) Uani 1 1 d . . . . .
O201 O 0.3518(3) 1.1315(2) 0.3676(2) 0.0547(7) Uani 1 1 d . U . . .
O231 O 0.3391(2) 0.72699(19) 0.22412(19) 0.0410(6) Uani 1 1 d . U . . .
C12 C 0.6351(3) 0.9292(2) 0.3194(3) 0.0370(8) Uani 1 1 d . . . . .
C14 C 0.7195(12) 0.8891(11) 0.2220(10) 0.034(2) Uani 0.56(3) 1 d . U P A 1
C15 C 0.7097(12) 0.9310(12) 0.1313(9) 0.037(2) Uani 0.56(3) 1 d . U P A 1
C16 C 0.7748(13) 0.8967(12) 0.0375(8) 0.043(2) Uani 0.56(3) 1 d . U P A 1
C17 C 0.8489(12) 0.8176(11) 0.0380(12) 0.045(3) Uani 0.56(3) 1 d . U P A 1
C18 C 0.8635(12) 0.7751(9) 0.1252(12) 0.046(3) Uani 0.56(3) 1 d . U P A 1
C19 C 0.8002(12) 0.8138(10) 0.2165(13) 0.041(2) Uani 0.56(3) 1 d . U P A 1
C36 C 0.7442(14) 0.9212(10) 0.0276(8) 0.042(3) Uani 0.44(3) 1 d . U P A 2
C35 C 0.6825(14) 0.9508(10) 0.1241(9) 0.034(3) Uani 0.44(3) 1 d G U P A 2
C34 C 0.6996(14) 0.9012(11) 0.2093(8) 0.030(3) Uani 0.44(3) 1 d G U P A 2
C39 C 0.7785(12) 0.8220(11) 0.1981(9) 0.034(3) Uani 0.44(3) 1 d G U P A 2
C38 C 0.8402(11) 0.7924(10) 0.1016(11) 0.038(3) Uani 0.44(3) 1 d G U P A 2
C37 C 0.8231(12) 0.8420(11) 0.0163(9) 0.036(3) Uani 0.44(3) 1 d G U P A 2
C52 C 0.2545(3) 0.7785(2) 0.5671(2) 0.0304(6) Uani 1 1 d . U . . .
C59 C 0.2014(15) 0.8214(12) 0.7485(12) 0.041(4) Uani 0.305(19) 1 d . U P B 2
C54 C 0.1854(16) 0.8356(14) 0.6544(10) 0.026(3) Uani 0.305(19) 1 d G U P B 2
C55 C 0.1072(18) 0.9078(16) 0.6393(9) 0.038(4) Uani 0.305(19) 1 d G U P B 2
C56 C 0.0451(15) 0.9658(13) 0.7183(10) 0.046(4) Uani 0.305(19) 1 d G U P B 2
C57 C 0.0611(12) 0.9515(10) 0.8124(9) 0.036(3) Uani 0.305(19) 1 d G U P B 2
C58 C 0.1393(15) 0.8793(11) 0.8275(9) 0.039(3) Uani 0.305(19) 1 d G U P B 2
C79 C 0.1685(7) 0.8283(6) 0.7485(5) 0.0386(15) Uani 0.695(19) 1 d . U P B 1
C74 C 0.1713(7) 0.8427(7) 0.6481(5) 0.036(2) Uani 0.695(19) 1 d G U P B 1
C75 C 0.1118(8) 0.9232(7) 0.6186(6) 0.052(2) Uani 0.695(19) 1 d G U P B 1
C76 C 0.0495(7) 0.9893(6) 0.6896(7) 0.059(2) Uani 0.695(19) 1 d G U P B 1
C77 C 0.0467(5) 0.9748(6) 0.7901(7) 0.058(2) Uani 0.695(19) 1 d G U P B 1
C78 C 0.1062(6) 0.8943(6) 0.8195(4) 0.0487(19) Uani 0.695(19) 1 d G U P B 1
C92 C 0.6227(3) 0.5872(2) 0.3191(2) 0.0298(6) Uani 1 1 d . . . . .
C99 C 0.8162(10) 0.5277(11) 0.3325(8) 0.031(2) Uani 0.56(4) 1 d . U P C 2
C98 C 0.9221(9) 0.4799(9) 0.2926(10) 0.034(2) Uani 0.56(4) 1 d G U P C 2
C97 C 0.9534(7) 0.4430(8) 0.1967(12) 0.038(2) Uani 0.56(4) 1 d G U P C 2
C96 C 0.8789(8) 0.4539(10) 0.1408(11) 0.041(2) Uani 0.56(4) 1 d G U P C 2
C95 C 0.7731(8) 0.5017(10) 0.1807(9) 0.035(2) Uani 0.56(4) 1 d G U P C 2
C94 C 0.7417(9) 0.5386(11) 0.2765(9) 0.029(2) Uani 0.56(4) 1 d G U P C 2
C119 C 0.8155(11) 0.5163(12) 0.3135(13) 0.024(2) Uani 0.44(4) 1 d . U P C 1
C118 C 0.9220(10) 0.4735(11) 0.2642(16) 0.034(3) Uani 0.44(4) 1 d G U P C 1
C117 C 0.9513(10) 0.4524(12) 0.1628(17) 0.043(3) Uani 0.44(4) 1 d G U P C 1
C116 C 0.8741(12) 0.4742(14) 0.1106(15) 0.049(3) Uani 0.44(4) 1 d G U P C 1
C115 C 0.7677(12) 0.5170(15) 0.1598(14) 0.047(3) Uani 0.44(4) 1 d G U P C 1
C114 C 0.7383(11) 0.5381(14) 0.2613(13) 0.031(3) Uani 0.44(4) 1 d G U P C 1
C202 C 0.3130(15) 1.2241(10) 0.4127(11) 0.068(2) Uani 0.384(5) 1 d . U P D 2
C203 C 0.3139(6) 1.3010(4) 0.3260(5) 0.0782(12) Uani 1 1 d . U . . .
H203 H 0.3291 1.3718 0.3330 0.094 Uiso 0.616(5) 1 calc R . P D 1
H20A H 0.3100 1.3727 0.3411 0.094 Uiso 0.384(5) 1 calc R . P D 2
C204 C 0.4267(15) 1.2641(13) 0.2276(13) 0.081(3) Uani 0.384(5) 1 d . U P D 2
H20B H 0.4350 1.3115 0.1677 0.098 Uiso 0.384(5) 1 calc R . P D 2
H20C H 0.4972 1.2657 0.2458 0.098 Uiso 0.384(5) 1 calc R . P D 2
C205 C 0.4150(15) 1.1699(12) 0.2023(12) 0.076(3) Uani 0.384(5) 1 d . U P D 2
H20D H 0.4868 1.1308 0.1948 0.091 Uiso 0.384(5) 1 calc R . P D 2
H20E H 0.4019 1.1742 0.1359 0.091 Uiso 0.384(5) 1 calc R . P D 2
C206 C 0.3132(14) 1.1141(14) 0.2843(12) 0.051(2) Uani 0.384(5) 1 d . U P D 2
C207 C 0.2023(12) 1.1640(10) 0.2852(12) 0.067(3) Uani 0.384(5) 1 d . U P D 2
H20F H 0.1871 1.1531 0.2216 0.080 Uiso 0.384(5) 1 calc R . P D 2
H20G H 0.1389 1.1360 0.3434 0.080 Uiso 0.384(5) 1 calc R . P D 2
C208 C 0.2102(13) 1.2620(11) 0.2935(11) 0.066(2) Uani 0.384(5) 1 d . U P D 2
H20H H 0.1377 1.2847 0.3435 0.079 Uiso 0.384(5) 1 calc R . P D 2
H20I H 0.2147 1.2967 0.2270 0.079 Uiso 0.384(5) 1 calc R . P D 2
C209 C 0.3952(6) 1.2462(5) 0.4638(5) 0.0832(15) Uani 1 1 d . U . . .
H20J H 0.3154 1.2487 0.5085 0.125 Uiso 0.616(5) 1 calc GR . P D 1
H20K H 0.4318 1.3084 0.4659 0.125 Uiso 0.616(5) 1 calc GR . P D 1
H20L H 0.4357 1.1898 0.4869 0.125 Uiso 0.616(5) 1 calc GR . P D 1
H20M H 0.3826 1.2018 0.5254 0.125 Uiso 0.384(5) 1 calc GR . P D 2
H20N H 0.3841 1.3157 0.4821 0.125 Uiso 0.384(5) 1 calc GR . P D 2
H20O H 0.4733 1.2358 0.4177 0.125 Uiso 0.384(5) 1 calc GR . P D 2
C210 C 0.1993(15) 1.2276(11) 0.5025(12) 0.078(3) Uani 0.384(5) 1 d . U P D 2
H21A H 0.1423 1.1891 0.4881 0.118 Uiso 0.384(5) 1 calc GR . P D 2
H21B H 0.1718 1.2969 0.5114 0.118 Uiso 0.384(5) 1 calc GR . P D 2
H21C H 0.2119 1.1989 0.5648 0.118 Uiso 0.384(5) 1 calc GR . P D 2
C211 C 0.3184(14) 1.0037(10) 0.2723(12) 0.050(3) Uani 0.384(5) 1 d . U P D 2
H21D H 0.3947 0.9767 0.2681 0.075 Uiso 0.384(5) 1 calc GR . P D 2
H21E H 0.3027 0.9915 0.2100 0.075 Uiso 0.384(5) 1 calc GR . P D 2
H21F H 0.2611 0.9709 0.3310 0.075 Uiso 0.384(5) 1 calc GR . P D 2
C212 C 0.3992(6) 1.2336(4) 0.3568(5) 0.0430(13) Uani 0.616(5) 1 d . U P D 1
C214 C 0.3453(13) 1.2827(9) 0.2088(9) 0.097(3) Uani 0.616(5) 1 d . U P D 1
H21G H 0.2910 1.3212 0.1807 0.117 Uiso 0.616(5) 1 calc R . P D 1
H21H H 0.4231 1.3066 0.1713 0.117 Uiso 0.616(5) 1 calc R . P D 1
C215 C 0.3408(12) 1.1813(9) 0.1953(8) 0.094(3) Uani 0.616(5) 1 d . U P D 1
H21I H 0.4188 1.1538 0.1623 0.113 Uiso 0.616(5) 1 calc R . P D 1
H21J H 0.2946 1.1723 0.1510 0.113 Uiso 0.616(5) 1 calc R . P D 1
C216 C 0.2831(12) 1.1226(11) 0.3069(11) 0.079(2) Uani 0.616(5) 1 d . U P D 1
C217 C 0.1810(11) 1.1658(9) 0.3676(11) 0.100(3) Uani 0.616(5) 1 d . U P D 1
H21K H 0.1582 1.1327 0.4370 0.120 Uiso 0.616(5) 1 calc R . P D 1
H21L H 0.1194 1.1577 0.3386 0.120 Uiso 0.616(5) 1 calc R . P D 1
C218 C 0.2010(10) 1.2845(9) 0.3721(11) 0.099(3) Uani 0.616(5) 1 d . U P D 1
H21M H 0.1555 1.3256 0.3365 0.119 Uiso 0.616(5) 1 calc R . P D 1
H21N H 0.1767 1.3026 0.4436 0.119 Uiso 0.616(5) 1 calc R . P D 1
C220 C 0.5202(8) 1.2377(7) 0.3181(10) 0.089(3) Uani 0.616(5) 1 d . U P D 1
H22A H 0.5530 1.1984 0.3644 0.134 Uiso 0.616(5) 1 calc GR . P D 1
H22B H 0.5430 1.3072 0.3121 0.134 Uiso 0.616(5) 1 calc GR . P D 1
H22C H 0.5482 1.2105 0.2509 0.134 Uiso 0.616(5) 1 calc GR . P D 1
C221 C 0.2692(12) 1.0192(9) 0.2964(10) 0.082(3) Uani 0.616(5) 1 d . U P D 1
H22D H 0.3437 0.9884 0.2610 0.123 Uiso 0.616(5) 1 calc GR . P D 1
H22E H 0.2176 1.0135 0.2572 0.123 Uiso 0.616(5) 1 calc GR . P D 1
H22F H 0.2368 0.9851 0.3639 0.123 Uiso 0.616(5) 1 calc GR . P D 1
C232 C 0.2352(3) 0.6700(3) 0.2565(3) 0.0458(9) Uani 1 1 d . U . . .
C233 C 0.2190(6) 0.6304(4) 0.1634(4) 0.0755(14) Uani 1 1 d . U . . .
H233 H 0.1476 0.5914 0.1836 0.091 Uiso 1 1 calc R . . . .
C234 C 0.2123(7) 0.7196(6) 0.0881(6) 0.108(2) Uani 1 1 d . U . . .
H23A H 0.2037 0.6951 0.0261 0.129 Uiso 1 1 calc R . . . .
H23B H 0.1454 0.7634 0.1198 0.129 Uiso 1 1 calc R . . . .
C235 C 0.3213(6) 0.7772(5) 0.0605(5) 0.0811(16) Uani 1 1 d . U . . .
H23C H 0.3606 0.7781 -0.0139 0.097 Uiso 1 1 calc R . . . .
H23D H 0.3020 0.8470 0.0790 0.097 Uiso 1 1 calc R . . . .
C236 C 0.4000(4) 0.7315(4) 0.1145(3) 0.0565(11) Uani 1 1 d . U . . .
C237 C 0.4307(6) 0.6246(5) 0.0857(4) 0.0846(16) Uani 1 1 d . U . . .
H23E H 0.4794 0.5929 0.1238 0.101 Uiso 1 1 calc R . . . .
H23F H 0.4738 0.6236 0.0121 0.101 Uiso 1 1 calc R . . . .
C238 C 0.3195(7) 0.5668(5) 0.1114(5) 0.098(2) Uani 1 1 d . U . . .
H23G H 0.3116 0.5451 0.0481 0.118 Uiso 1 1 calc R . . . .
H23H H 0.3230 0.5066 0.1560 0.118 Uiso 1 1 calc R . . . .
C239 C 0.1397(5) 0.7403(6) 0.3125(6) 0.103(2) Uani 1 1 d . U . . .
H23I H 0.1524 0.7583 0.3744 0.155 Uiso 1 1 calc GR . . . .
H23J H 0.0663 0.7073 0.3306 0.155 Uiso 1 1 calc GR . . . .
H23K H 0.1386 0.8007 0.2686 0.155 Uiso 1 1 calc GR . . . .
C240 C 0.2477(4) 0.5880(4) 0.3330(4) 0.0605(12) Uani 1 1 d . U . . .
H24A H 0.3200 0.5510 0.3044 0.091 Uiso 1 1 calc GR . . . .
H24B H 0.1840 0.5425 0.3492 0.091 Uiso 1 1 calc GR . . . .
H24C H 0.2472 0.6174 0.3952 0.091 Uiso 1 1 calc GR . . . .
C241 C 0.5033(6) 0.7919(6) 0.0985(4) 0.0875(18) Uani 1 1 d . U . . .
H24D H 0.4792 0.8596 0.1194 0.131 Uiso 1 1 calc GR . . . .
H24E H 0.5499 0.7949 0.0264 0.131 Uiso 1 1 calc GR . . . .
H24F H 0.5484 0.7607 0.1392 0.131 Uiso 1 1 calc GR . . . .


_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 Ag1 2.8836(4) 2_676 ?
Ag1 O11 2.266(2) . ?
Ag1 O13 2.229(2) 2_676 ?
Ag1 O51 2.541(2) . ?
Ag1 O201 2.409(3) . ?
Ag2 Ag3 2.8598(3) . ?
Ag2 O11 2.486(2) . ?
Ag2 O51 2.303(2) . ?
Ag2 O91 2.315(2) . ?
Ag2 O231 2.367(2) . ?
Ag3 O53 2.151(2) . ?
Ag3 O93 2.168(2) . ?
Ag3 O93 2.461(2) 2_666 ?
F20 C15 1.348(11) . ?
F21 C16 1.339(12) . ?
F22 C17 1.362(11) . ?
F23 C18 1.328(12) . ?
F24 C19 1.333(15) . ?
F40 C35 1.330(10) . ?
F41 C36 1.333(12) . ?
F42 C37 1.332(11) . ?
F43 C38 1.333(11) . ?
F44 C39 1.307(12) . ?
F60 C55 1.400(17) . ?
F61 C56 1.365(15) . ?
F62 C57 1.366(17) . ?
F63 C58 1.313(16) . ?
F64 C59 1.274(14) . ?
F80 C75 1.286(8) . ?
F81 C76 1.314(7) . ?
F82 C77 1.323(7) . ?
F83 C78 1.331(7) . ?
F84 C79 1.330(7) . ?
F100 C95 1.333(12) . ?
F101 C96 1.341(9) . ?
F102 C97 1.336(11) . ?
F103 C98 1.327(10) . ?
F104 C99 1.311(10) . ?
F120 C115 1.300(15) . ?
F121 C116 1.320(12) . ?
F122 C117 1.328(14) . ?
F123 C118 1.351(14) . ?
F124 C119 1.334(14) . ?
O11 C12 1.252(4) . ?
O13 Ag1 2.229(2) 2_676 ?
O13 C12 1.237(5) . ?
O51 C52 1.248(4) . ?
O53 C52 1.249(4) . ?
O91 C92 1.229(4) . ?
O93 Ag3 2.461(2) 2_666 ?
O93 C92 1.257(4) . ?
O201 C202 1.430(14) . ?
O201 C206 1.435(17) . ?
O201 C212 1.501(6) . ?
O201 C216 1.401(13) . ?
O231 C232 1.456(5) . ?
O231 C236 1.464(5) . ?
C12 C14 1.534(11) . ?
C12 C34 1.547(9) . ?
C14 C15 1.385(12) . ?
C14 C19 1.375(13) . ?
C15 C16 1.392(10) . ?
C16 C17 1.371(14) . ?
C17 C18 1.365(14) . ?
C18 C19 1.384(11) . ?
C36 C35 1.3900 . ?
C36 C37 1.3900 . ?
C35 C34 1.3900 . ?
C34 C39 1.3900 . ?
C39 C38 1.3900 . ?
C38 C37 1.3900 . ?
C52 C54 1.484(11) . ?
C52 C74 1.544(5) . ?
C59 C54 1.3900 . ?
C59 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C79 C74 1.3900 . ?
C79 C78 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C92 C94 1.530(9) . ?
C92 C114 1.538(11) . ?
C99 C98 1.3900 . ?
C99 C94 1.3900 . ?
C98 C97 1.3900 . ?
C97 C96 1.3900 . ?
C96 C95 1.3900 . ?
C95 C94 1.3900 . ?
C119 C118 1.3900 . ?
C119 C114 1.3900 . ?
C118 C117 1.3900 . ?
C117 C116 1.3900 . ?
C116 C115 1.3900 . ?
C115 C114 1.3900 . ?
C202 C203 1.525(15) . ?
C202 C209 1.479(16) . ?
C202 C210 1.55(2) . ?
C203 C204 1.691(18) . ?
C203 C208 1.623(16) . ?
C203 C212 1.505(8) . ?
C203 C214 1.589(13) . ?
C203 C218 1.356(13) . ?
C204 C205 1.37(2) . ?
C205 C206 1.57(2) . ?
C206 C207 1.50(2) . ?
C206 C211 1.50(2) . ?
C207 C208 1.35(2) . ?
C209 C212 1.501(9) . ?
C212 C220 1.420(11) . ?
C214 C215 1.400(15) . ?
C215 C216 1.639(18) . ?
C216 C217 1.397(18) . ?
C216 C221 1.437(17) . ?
C217 C218 1.639(16) . ?
C232 C233 1.519(6) . ?
C232 C239 1.516(7) . ?
C232 C240 1.512(6) . ?
C233 C234 1.548(8) . ?
C233 C238 1.485(10) . ?
C234 C235 1.515(9) . ?
C235 C236 1.499(7) . ?
C236 C237 1.520(8) . ?
C236 C241 1.498(7) . ?
C237 C238 1.542(10) . ?

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
O11 Ag1 Ag1 80.48(7) . 2_676 ?
O11 Ag1 O51 78.56(8) . . ?
O11 Ag1 O201 97.25(11) . . ?
O13 Ag1 Ag1 81.02(7) 2_676 2_676 ?
O13 Ag1 O11 155.97(11) 2_676 . ?
O13 Ag1 O51 96.69(8) 2_676 . ?
O13 Ag1 O201 105.18(11) 2_676 . ?
O51 Ag1 Ag1 117.54(5) . 2_676 ?
O201 Ag1 Ag1 119.57(7) . 2_676 ?
O201 Ag1 O51 121.04(9) . . ?
O11 Ag2 Ag3 122.54(6) . . ?
O51 Ag2 Ag3 73.98(6) . . ?
O51 Ag2 O11 79.05(8) . . ?
O51 Ag2 O91 141.62(9) . . ?
O51 Ag2 O231 113.64(9) . . ?
O91 Ag2 Ag3 78.20(6) . . ?
O91 Ag2 O11 94.62(9) . . ?
O91 Ag2 O231 100.77(9) . . ?
O231 Ag2 Ag3 111.28(6) . . ?
O231 Ag2 O11 125.97(9) . . ?
O53 Ag3 Ag2 87.89(6) . . ?
O53 Ag3 O93 108.60(9) . 2_666 ?
O53 Ag3 O93 172.01(9) . . ?
O93 Ag3 Ag2 85.40(6) . . ?
O93 Ag3 Ag2 161.97(5) 2_666 . ?
O93 Ag3 O93 77.56(9) . 2_666 ?
Ag1 O11 Ag2 101.96(9) . . ?
C12 O11 Ag1 121.3(2) . . ?
C12 O11 Ag2 127.9(2) . . ?
C12 O13 Ag1 123.0(2) . 2_676 ?
Ag2 O51 Ag1 99.27(8) . . ?
C52 O51 Ag1 127.5(2) . . ?
C52 O51 Ag2 127.8(2) . . ?
C52 O53 Ag3 116.5(2) . . ?
C92 O91 Ag2 125.5(2) . . ?
Ag3 O93 Ag3 102.44(9) . 2_666 ?
C92 O93 Ag3 132.1(2) . 2_666 ?
C92 O93 Ag3 122.7(2) . . ?
C202 O201 Ag1 118.6(6) . . ?
C202 O201 C206 114.9(9) . . ?
C206 O201 Ag1 121.1(7) . . ?
C212 O201 Ag1 123.1(3) . . ?
C216 O201 Ag1 123.9(6) . . ?
C216 O201 C212 112.9(7) . . ?
C232 O231 Ag2 121.3(2) . . ?
C232 O231 C236 114.5(3) . . ?
C236 O231 Ag2 121.2(2) . . ?
O11 C12 C14 119.9(6) . . ?
O11 C12 C34 110.2(7) . . ?
O13 C12 O11 128.5(3) . . ?
O13 C12 C14 111.4(6) . . ?
O13 C12 C34 120.9(7) . . ?
C15 C14 C12 116.1(9) . . ?
C19 C14 C12 126.4(10) . . ?
C19 C14 C15 117.4(8) . . ?
F20 C15 C14 120.3(8) . . ?
F20 C15 C16 117.5(9) . . ?
C14 C15 C16 122.3(9) . . ?
F21 C16 C15 119.5(10) . . ?
F21 C16 C17 123.2(8) . . ?
C17 C16 C15 117.2(9) . . ?
F22 C17 C16 116.4(10) . . ?
F22 C17 C18 121.0(9) . . ?
C18 C17 C16 122.7(7) . . ?
F23 C18 C17 120.7(8) . . ?
F23 C18 C19 121.0(11) . . ?
C17 C18 C19 118.3(9) . . ?
F24 C19 C14 120.1(9) . . ?
F24 C19 C18 117.8(10) . . ?
C14 C19 C18 121.9(12) . . ?
F41 C36 C35 120.6(8) . . ?
F41 C36 C37 119.4(8) . . ?
C35 C36 C37 120.0 . . ?
F40 C35 C36 118.6(8) . . ?
F40 C35 C34 121.4(8) . . ?
C36 C35 C34 120.0 . . ?
C35 C34 C12 123.5(7) . . ?
C39 C34 C12 116.5(7) . . ?
C39 C34 C35 120.0 . . ?
F44 C39 C34 121.6(8) . . ?
F44 C39 C38 118.4(8) . . ?
C34 C39 C38 120.0 . . ?
F43 C38 C39 120.1(7) . . ?
F43 C38 C37 119.9(7) . . ?
C37 C38 C39 120.0 . . ?
F42 C37 C36 120.1(7) . . ?
F42 C37 C38 119.9(7) . . ?
C38 C37 C36 120.0 . . ?
O51 C52 O53 127.2(3) . . ?
O51 C52 C54 118.8(8) . . ?
O51 C52 C74 115.5(4) . . ?
O53 C52 C54 113.7(8) . . ?
O53 C52 C74 117.3(4) . . ?
F64 C59 C54 123.3(11) . . ?
F64 C59 C58 116.5(11) . . ?
C54 C59 C58 120.0 . . ?
C59 C54 C52 121.3(10) . . ?
C59 C54 C55 120.0 . . ?
C55 C54 C52 118.6(10) . . ?
C54 C55 F60 117.4(11) . . ?
C56 C55 F60 122.0(11) . . ?
C56 C55 C54 120.0 . . ?
F61 C56 C55 115.9(10) . . ?
F61 C56 C57 123.7(10) . . ?
C55 C56 C57 120.0 . . ?
F62 C57 C56 120.5(9) . . ?
F62 C57 C58 119.4(9) . . ?
C58 C57 C56 120.0 . . ?
F63 C58 C59 123.0(10) . . ?
F63 C58 C57 117.0(10) . . ?
C57 C58 C59 120.0 . . ?
F84 C79 C74 122.1(4) . . ?
F84 C79 C78 117.8(4) . . ?
C74 C79 C78 120.0 . . ?
C79 C74 C52 119.3(4) . . ?
C75 C74 C52 120.1(4) . . ?
C75 C74 C79 120.0 . . ?
F80 C75 C74 123.8(5) . . ?
F80 C75 C76 116.1(5) . . ?
C74 C75 C76 120.0 . . ?
F81 C76 C75 121.5(5) . . ?
F81 C76 C77 118.5(5) . . ?
C77 C76 C75 120.0 . . ?
F82 C77 C76 120.4(5) . . ?
F82 C77 C78 119.6(5) . . ?
C76 C77 C78 120.0 . . ?
F83 C78 C79 120.2(5) . . ?
F83 C78 C77 119.8(5) . . ?
C77 C78 C79 120.0 . . ?
O91 C92 O93 127.1(3) . . ?
O91 C92 C94 119.8(6) . . ?
O91 C92 C114 115.2(8) . . ?
O93 C92 C94 113.0(6) . . ?
O93 C92 C114 117.6(8) . . ?
F104 C99 C98 119.2(8) . . ?
F104 C99 C94 120.7(8) . . ?
C98 C99 C94 120.0 . . ?
F103 C98 C99 120.7(7) . . ?
F103 C98 C97 119.3(7) . . ?
C97 C98 C99 120.0 . . ?
F102 C97 C98 121.1(7) . . ?
F102 C97 C96 118.9(7) . . ?
C98 C97 C96 120.0 . . ?
F101 C96 C97 120.8(6) . . ?
F101 C96 C95 119.2(6) . . ?
C97 C96 C95 120.0 . . ?
F100 C95 C96 119.2(8) . . ?
F100 C95 C94 120.7(8) . . ?
C94 C95 C96 120.0 . . ?
C99 C94 C92 121.7(6) . . ?
C95 C94 C92 118.2(6) . . ?
C95 C94 C99 120.0 . . ?
F124 C119 C118 117.9(10) . . ?
F124 C119 C114 122.0(10) . . ?
C118 C119 C114 120.0 . . ?
F123 C118 C119 118.7(8) . . ?
F123 C118 C117 121.3(8) . . ?
C119 C118 C117 120.0 . . ?
F122 C117 C118 116.7(9) . . ?
F122 C117 C116 123.3(9) . . ?
C116 C117 C118 120.0 . . ?
F121 C116 C117 118.4(9) . . ?
F121 C116 C115 121.6(9) . . ?
C117 C116 C115 120.0 . . ?
F120 C115 C116 118.0(11) . . ?
F120 C115 C114 122.0(11) . . ?
C116 C115 C114 120.0 . . ?
C119 C114 C92 117.7(8) . . ?
C115 C114 C92 122.3(8) . . ?
C115 C114 C119 120.0 . . ?
O201 C202 C203 106.6(9) . . ?
O201 C202 C209 105.8(10) . . ?
O201 C202 C210 118.8(12) . . ?
C203 C202 C210 112.2(11) . . ?
C209 C202 C203 112.5(10) . . ?
C209 C202 C210 100.7(11) . . ?
C202 C203 C204 103.7(9) . . ?
C202 C203 C208 100.5(8) . . ?
C208 C203 C204 99.8(9) . . ?
C212 C203 C214 102.3(7) . . ?
C218 C203 C212 118.7(7) . . ?
C218 C203 C214 108.2(9) . . ?
C205 C204 C203 112.3(13) . . ?
C204 C205 C206 112.3(14) . . ?
O201 C206 C205 94.2(13) . . ?
O201 C206 C207 116.3(11) . . ?
O201 C206 C211 108.7(12) . . ?
C207 C206 C205 109.7(14) . . ?
C207 C206 C211 113.9(15) . . ?
C211 C206 C205 112.5(12) . . ?
C208 C207 C206 107.8(14) . . ?
C207 C208 C203 119.6(11) . . ?
O201 C212 C203 104.1(5) . . ?
O201 C212 C209 101.2(5) . . ?
C209 C212 C203 112.4(6) . . ?
C220 C212 O201 115.4(6) . . ?
C220 C212 C203 127.5(7) . . ?
C220 C212 C209 93.0(7) . . ?
C215 C214 C203 110.6(9) . . ?
C214 C215 C216 108.7(10) . . ?
O201 C216 C215 109.8(10) . . ?
O201 C216 C221 110.0(10) . . ?
C217 C216 O201 100.0(10) . . ?
C217 C216 C215 114.9(12) . . ?
C217 C216 C221 110.9(12) . . ?
C221 C216 C215 110.8(11) . . ?
C216 C217 C218 108.4(11) . . ?
C203 C218 C217 107.7(9) . . ?
O231 C232 C233 108.8(4) . . ?
O231 C232 C239 106.1(4) . . ?
O231 C232 C240 107.4(3) . . ?
C239 C232 C233 113.9(5) . . ?
C240 C232 C233 112.9(4) . . ?
C240 C232 C239 107.3(5) . . ?
C232 C233 C234 108.9(5) . . ?
C238 C233 C232 109.6(5) . . ?
C238 C233 C234 107.6(6) . . ?
C235 C234 C233 108.5(5) . . ?
C236 C235 C234 111.4(4) . . ?
O231 C236 C235 108.6(4) . . ?
O231 C236 C237 106.8(4) . . ?
O231 C236 C241 105.6(3) . . ?
C235 C236 C237 109.6(4) . . ?
C241 C236 C235 113.4(5) . . ?
C241 C236 C237 112.5(5) . . ?
C236 C237 C238 108.7(6) . . ?
C233 C238 C237 110.6(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 1.202
_oxdiff_exptl_absorpt_empirical_full_min 0.873

#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: eucalyptol/pentane'
####################################################################### 
# 
# 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_Toluene
_database_code_depnum_ccdc_archive 'CCDC 2310156'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT042_1_Toluene           
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check 
RESPONSE: The model is best 
viewed as two dimeric polymeric 
subunits each with a coordinating 
toluene solvate, which is not 
how Checkcif suggests it should 
be due to the unusual symmetry of 
the various fragments present in 
the asymmetric unit cell. 
In this instance, Checkcif cannot 
see the forest for the trees.
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H8 Ag2 F10 O4)'
_chemical_formula_sum            'C42 H16 Ag4 F20 O8'
_chemical_formula_weight         1460.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.60970(10)
_cell_length_b                   55.4509(15)
_cell_length_c                   13.6451(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.194(2)
_cell_angle_gamma                90
_cell_volume                     4211.07(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12622
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.6640
_cell_measurement_theta_min      3.6180
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    16.051
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -36 1 0.0102
0 36 -1 0.0012
0 2 9 0.0188
0 -2 -9 0.0078
4 5 -1 0.0598
-4 -5 1 0.0598
1 4 8 0.0309

_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.011
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0072 -35.8462 0.8493 -0.0789 0.9926 -0.0921
0.0072 35.8462 -0.8493 0.0789 -0.9926 0.0921
-0.0236 2.4866 8.7674 0.7919 0.1459 0.5930
0.0236 -2.4866 -8.7674 -0.7919 -0.1459 -0.5930
3.6074 4.8857 -1.2146 -0.5900 -0.1124 0.7995
-3.6074 -4.8857 1.2146 0.5900 0.1124 -0.7995
0.9977 4.0893 7.9997 0.5882 0.0978 0.7918

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43475
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         3.188
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00 113.00   0.50    0.50    --   42.17 161.00 -65.00  112
  2  ω     -3.00  22.00   0.50    0.50    --   46.00 100.00  35.28   50
  3  ω      2.00  28.00   0.50    0.50    --   50.00  96.00 -34.58   52
  4  ω      4.00  41.00   0.50    0.50    --   46.00  86.00 -58.16   74
  5  ω     12.00  42.00   0.50    0.50    --   50.00  82.00-121.76   60
  6  ω     15.00  40.00   0.50    0.50    --   58.00  88.00-146.41   50
  7  ω     87.00 157.00   0.50    1.20    --  113.05  45.00-180.00  140
  8  ω    104.00 130.00   0.50    1.20    --  113.05 161.00 -65.00   52
  9  ω    113.00 139.00   0.50    1.20    --  113.05 118.00 142.00   52
 10  ω    112.00 175.00   0.50    1.20    --  113.05  45.00  60.00  126
 11  ω     87.00 171.00   0.50    1.20    --  113.05  45.00  30.00  168
 12  ω     28.00  53.00   0.50    1.20    --  113.05 -45.00 -90.00   50
 13  ω     36.00  61.00   0.50    1.20    --  113.05 -45.00-120.00   50
 14  ω     86.00 111.00   0.50    1.20    --  113.05-125.00-180.00   50
 15  ω     64.00  89.00   0.50    1.20    --  113.05-161.00 -95.00   50
 16  ω     39.00 110.00   0.50    1.20    --  113.05-125.00 -90.00  142
 17  ω     38.00 129.00   0.50    0.50    --   42.17-161.00 -95.00  182
 18  ω     63.00 106.00   0.50    1.20    --  113.05-118.00  56.00   86
 19  ω     32.00 104.00   0.50    1.20    --  113.05 -95.00  60.00  144
 20  ω     40.00  81.00   0.50    1.20    --  113.05 -95.00  90.00   82
 21  ω     33.00  59.00   0.50    1.20    --  113.05 -45.00  60.00   52
 22  ω     33.00  99.00   0.50    1.20    --  113.05 -95.00 -90.00  132
 23  ω     15.00 102.00   0.50    0.50    --   42.17-118.00  56.00  174
 24  ω   -101.00 -75.00   0.50    1.20    --  -89.35 118.00 142.00   52
 25  ω    -59.00 -20.00   0.50    1.20    --  -89.35  61.00 120.00   78
 26  ω    -60.00 -31.00   0.50    1.20    --  -89.35  61.00  90.00   58
 27  ω    -37.00  -5.00   0.50    1.20    --  -89.35  45.00 -30.00   64
 28  ω    -37.00 -12.00   0.50    1.20    --  -89.35  45.00 -60.00   50
 29  ω   -135.00 -38.00   0.50    1.20    --  -89.35 161.00 -65.00  194
 30  ω   -130.00 -31.00   0.50    0.50    --  -41.73 161.00 -65.00  198
 31  ω    -37.00  -6.00   0.50    1.20    --  -89.35  45.00-120.00   62
 32  ω    -37.00  -9.00   0.50    1.20    --  -89.35  45.00 -90.00   56
 33  ω    -33.00  -5.00   0.50    1.20    --  -89.35  45.00   0.00   56
 34  ω   -149.00 -38.00   0.50    0.50    --  -70.00 -63.00  74.20  222
 35  ω   -129.00 -92.00   0.50    1.20    --  -89.35-118.00  56.00   74
 36  ω   -124.00 -54.00   0.50    0.50    --  -41.73-178.00  60.00  140
 37  ω   -156.00 -50.00   0.50    1.20    --  -89.35-161.00 -95.00  212
 38  ω   -113.00 -51.00   0.50    0.50    --  -41.73-161.00 -95.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1395552000
_diffrn_orient_matrix_UB_12      0.0043321000
_diffrn_orient_matrix_UB_13      0.0887180000
_diffrn_orient_matrix_UB_21      0.0137664000
_diffrn_orient_matrix_UB_22      -0.0271164000
_diffrn_orient_matrix_UB_23      0.0243698000
_diffrn_orient_matrix_UB_31      0.2386614000
_diffrn_orient_matrix_UB_32      0.0041110000
_diffrn_orient_matrix_UB_33      0.0671110000
_diffrn_oxdiff_digest_frames     
;
013280eb7686c27c7a1edf228fa3b87075037709371
;
_diffrn_oxdiff_digest_hkl        
;
0175935cb213e272576273ff4812688659f960
;
_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                6833
_reflns_number_total             8525
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         0.848
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.047
_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)+(0.0518P)²+19.3420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1333
_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.a Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116)
2.b Idealised Me refined as rotating group:
 C107(H10A,H10B,H10C), C117(H11A,H11B,H11C)
;
_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
Ag1 Ag -0.03766(8) 0.73045(2) 0.26006(4) 0.03753(13) Uani 1 1 d . . . . .
Ag2 Ag 0.38164(8) 0.75950(2) 0.30944(4) 0.04091(13) Uani 1 1 d . . . . .
Ag3 Ag 0.21846(9) 0.98558(2) 0.51555(5) 0.05040(16) Uani 1 1 d . . . . .
Ag4 Ag 0.71088(10) 0.98755(2) 0.02083(7) 0.0797(3) Uani 1 1 d . . . . .
F20 F -0.5060(8) 0.79123(9) 0.1353(3) 0.0570(11) Uani 1 1 d . . . . .
F21 F -0.8034(9) 0.82921(10) 0.1209(3) 0.0659(14) Uani 1 1 d . . . . .
F22 F -0.7081(8) 0.86763(8) 0.2435(4) 0.0630(13) Uani 1 1 d . . . . .
F23 F -0.3105(9) 0.86768(9) 0.3770(5) 0.0838(19) Uani 1 1 d . . . . .
F24 F -0.0103(8) 0.82983(8) 0.3927(5) 0.0747(16) Uani 1 1 d . . . . .
F40 F 0.3577(9) 0.65708(9) 0.2073(5) 0.086(2) Uani 1 1 d . . . . .
F41 F 0.6578(10) 0.61941(9) 0.2415(5) 0.089(2) Uani 1 1 d . . . . .
F42 F 1.0655(8) 0.62369(8) 0.3682(4) 0.0625(12) Uani 1 1 d . . . . .
F43 F 1.1559(9) 0.66531(9) 0.4711(3) 0.0645(13) Uani 1 1 d . . . . .
F44 F 0.8557(8) 0.70248(8) 0.4407(3) 0.0542(11) Uani 1 1 d . . . . .
F60 F -0.1401(7) 0.91948(8) 0.6176(4) 0.0551(11) Uani 1 1 d . . . . .
F61 F -0.4171(9) 0.88010(9) 0.6264(5) 0.0768(17) Uani 1 1 d . . . . .
F62 F -0.8202(9) 0.87453(8) 0.4963(5) 0.0753(17) Uani 1 1 d . . . . .
F63 F -0.9443(7) 0.90820(8) 0.3553(3) 0.0535(11) Uani 1 1 d . . . . .
F64 F -0.6704(7) 0.94788(7) 0.3467(3) 0.0436(9) Uani 1 1 d . . . . .
F80 F 0.3120(7) 0.91270(7) -0.0393(3) 0.0496(10) Uani 1 1 d . . . . .
F81 F 0.0526(8) 0.87406(7) -0.0024(3) 0.0524(10) Uani 1 1 d . . . . .
F82 F -0.2859(8) 0.87739(8) 0.1219(3) 0.0551(11) Uani 1 1 d . . . . .
F83 F -0.3508(7) 0.91939(8) 0.2168(3) 0.0498(10) Uani 1 1 d . . . . .
F84 F -0.0774(7) 0.95821(7) 0.1861(3) 0.0474(9) Uani 1 1 d . . . . .
O11 O -0.1963(7) 0.76713(8) 0.2809(3) 0.0346(9) Uani 1 1 d . . . . .
O13 O 0.1325(8) 0.79005(8) 0.2835(4) 0.0472(12) Uani 1 1 d . . . . .
O31 O 0.2136(8) 0.70001(8) 0.2931(4) 0.0427(11) Uani 1 1 d . . . . .
O33 O 0.5410(7) 0.72299(8) 0.2909(3) 0.0345(9) Uani 1 1 d . . . . .
O51 O -0.0394(7) 0.95631(8) 0.4746(4) 0.0429(11) Uani 1 1 d . . . . .
O53 O -0.3685(7) 0.97729(8) 0.4987(4) 0.0401(10) Uani 1 1 d . . . . .
O71 O 0.4791(7) 0.95736(8) 0.0492(4) 0.0408(10) Uani 1 1 d . . . . .
O73 O 0.1327(8) 0.97749(9) 0.0194(5) 0.0530(14) Uani 1 1 d . . . . .
C12 C -0.0900(11) 0.78690(12) 0.2782(5) 0.0339(13) Uani 1 1 d . . . . .
C14 C -0.2490(11) 0.80909(11) 0.2648(5) 0.0360(14) Uani 1 1 d . . . . .
C15 C -0.4525(12) 0.80984(13) 0.1950(5) 0.0398(15) Uani 1 1 d . . . . .
C16 C -0.6070(13) 0.82928(14) 0.1875(5) 0.0463(17) Uani 1 1 d . . . . .
C17 C -0.5605(13) 0.84868(13) 0.2493(6) 0.0493(18) Uani 1 1 d . . . . .
C18 C -0.3567(14) 0.84870(13) 0.3177(7) 0.054(2) Uani 1 1 d . . . . .
C19 C -0.2029(13) 0.82958(13) 0.3235(7) 0.0504(18) Uani 1 1 d . . . . .
C32 C 0.4364(11) 0.70306(11) 0.2987(5) 0.0347(13) Uani 1 1 d . . . . .
C34 C 0.5962(11) 0.68128(12) 0.3204(5) 0.0374(14) Uani 1 1 d . . . . .
C35 C 0.5524(13) 0.65946(14) 0.2728(6) 0.0510(18) Uani 1 1 d . . . . .
C36 C 0.7084(15) 0.64014(14) 0.2880(7) 0.059(2) Uani 1 1 d . . . . .
C37 C 0.9113(13) 0.64245(13) 0.3540(6) 0.0473(17) Uani 1 1 d . . . . .
C38 C 0.9582(13) 0.66315(14) 0.4062(5) 0.0457(16) Uani 1 1 d . . . . .
C39 C 0.8021(12) 0.68242(12) 0.3887(5) 0.0386(14) Uani 1 1 d . . . . .
C52 C -0.2570(11) 0.95804(11) 0.4848(5) 0.0348(13) Uani 1 1 d . . . . .
C54 C -0.4013(10) 0.93513(11) 0.4831(5) 0.0328(13) Uani 1 1 d . . . . .
C55 C -0.3381(12) 0.91703(12) 0.5514(6) 0.0424(15) Uani 1 1 d . . . . .
C56 C -0.4797(13) 0.89692(12) 0.5574(6) 0.0507(19) Uani 1 1 d . . . . .
C57 C -0.6844(13) 0.89414(13) 0.4916(6) 0.0499(18) Uani 1 1 d . . . . .
C58 C -0.7477(12) 0.91128(12) 0.4205(5) 0.0410(15) Uani 1 1 d . . . . .
C59 C -0.6056(11) 0.93143(12) 0.4171(5) 0.0350(13) Uani 1 1 d . . . . .
C72 C 0.2561(11) 0.95899(11) 0.0446(5) 0.0361(14) Uani 1 1 d . . . . .
C74 C 0.1210(11) 0.93679(11) 0.0708(5) 0.0337(13) Uani 1 1 d . . . . .
C75 C 0.1520(11) 0.91488(12) 0.0257(5) 0.0365(14) Uani 1 1 d . . . . .
C76 C 0.0196(11) 0.89499(12) 0.0436(5) 0.0372(14) Uani 1 1 d . . . . .
C77 C -0.1527(11) 0.89663(12) 0.1071(5) 0.0383(14) Uani 1 1 d . . . . .
C78 C -0.1842(11) 0.91794(13) 0.1542(5) 0.0381(14) Uani 1 1 d . . . . .
C79 C -0.0480(11) 0.93769(12) 0.1369(5) 0.0356(13) Uani 1 1 d . . . . .
C101 C 0.4529(14) 0.79511(14) 0.5401(5) 0.0479(17) Uani 1 1 d . . . . .
C102 C 0.6201(13) 0.78089(16) 0.5026(5) 0.0507(18) Uani 1 1 d . . . . .
H102 H 0.7547 0.7883 0.4792 0.061 Uiso 1 1 calc R . . . .
C103 C 0.5987(14) 0.75599(16) 0.4978(6) 0.054(2) Uani 1 1 d . . . . .
H103 H 0.7177 0.7465 0.4721 0.065 Uiso 1 1 calc R . . . .
C104 C 0.4008(15) 0.74508(15) 0.5310(6) 0.0544(19) Uani 1 1 d . . . . .
H104 H 0.3816 0.7281 0.5272 0.065 Uiso 1 1 calc R . . . .
C105 C 0.2316(14) 0.75923(17) 0.5698(6) 0.056(2) Uani 1 1 d . . . . .
H105 H 0.0969 0.7519 0.5937 0.067 Uiso 1 1 calc R . . . .
C106 C 0.2600(14) 0.78430(17) 0.5736(6) 0.055(2) Uani 1 1 d . . . . .
H106 H 0.1432 0.7939 0.5998 0.066 Uiso 1 1 calc R . . . .
C107 C 0.480(2) 0.82210(17) 0.5434(8) 0.078(3) Uani 1 1 d . . . . .
H10A H 0.6492 0.8264 0.5428 0.117 Uiso 1 1 calc GR . . . .
H10B H 0.4244 0.8283 0.6039 0.117 Uiso 1 1 calc GR . . . .
H10C H 0.3836 0.8292 0.4857 0.117 Uiso 1 1 calc GR . . . .
C111 C 0.5596(14) 0.95645(14) 0.7921(6) 0.0501(18) Uani 1 1 d . . . . .
C112 C 0.3313(14) 0.95116(14) 0.7471(5) 0.0484(17) Uani 1 1 d . . . . .
H112 H 0.2815 0.9348 0.7404 0.058 Uiso 1 1 calc R . . . .
C113 C 0.1747(15) 0.96913(16) 0.7118(6) 0.0543(19) Uani 1 1 d . . . . .
H113 H 0.0179 0.9650 0.6819 0.065 Uiso 1 1 calc R . . . .
C114 C 0.2426(15) 0.99306(15) 0.7194(6) 0.0546(19) Uani 1 1 d . . . . .
H114 H 0.1323 1.0054 0.6963 0.065 Uiso 1 1 calc R . . . .
C115 C 0.4728(15) 0.99885(16) 0.7611(6) 0.0550(19) Uani 1 1 d . . . . .
H115 H 0.5240 1.0152 0.7641 0.066 Uiso 1 1 calc R . . . .
C116 C 0.6300(14) 0.98057(16) 0.7987(6) 0.0536(19) Uani 1 1 d . . . . .
H116 H 0.7865 0.9846 0.8290 0.064 Uiso 1 1 calc R . . . .
C117 C 0.7256(15) 0.93673(17) 0.8362(7) 0.063(2) Uani 1 1 d . . . . .
H11A H 0.6964 0.9337 0.9045 0.095 Uiso 1 1 calc GR . . . .
H11B H 0.8928 0.9417 0.8354 0.095 Uiso 1 1 calc GR . . . .
H11C H 0.6951 0.9219 0.7974 0.095 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.8608(7) . ?
Ag1 O11 2.252(4) . ?
Ag1 O31 2.209(5) . ?
Ag1 O33 2.487(4) 1_455 ?
Ag2 O11 2.483(4) 1_655 ?
Ag2 O13 2.197(4) . ?
Ag2 O33 2.240(4) . ?
Ag2 C103 2.709(8) . ?
Ag3 Ag3 2.9126(10) 3_576 ?
Ag3 O51 2.199(4) . ?
Ag3 O53 2.401(4) 1_655 ?
Ag3 O53 2.242(4) 3_576 ?
Ag3 C114 2.799(8) . ?
Ag4 Ag4 2.7370(11) 3_675 ?
Ag4 O71 2.184(4) . ?
Ag4 O73 2.433(5) 1_655 ?
Ag4 O73 2.225(5) 3_675 ?
F20 C15 1.326(8) . ?
F21 C16 1.337(9) . ?
F22 C17 1.334(8) . ?
F23 C18 1.333(9) . ?
F24 C19 1.343(9) . ?
F40 C35 1.328(9) . ?
F41 C36 1.326(9) . ?
F42 C37 1.351(8) . ?
F43 C38 1.335(9) . ?
F44 C39 1.333(8) . ?
F60 C55 1.348(8) . ?
F61 C56 1.340(9) . ?
F62 C57 1.334(8) . ?
F63 C58 1.338(8) . ?
F64 C59 1.342(7) . ?
F80 C75 1.345(7) . ?
F81 C76 1.343(8) . ?
F82 C77 1.332(7) . ?
F83 C78 1.345(7) . ?
F84 C79 1.342(8) . ?
O11 Ag2 2.483(4) 1_455 ?
O11 C12 1.251(8) . ?
O13 C12 1.254(8) . ?
O31 C32 1.254(8) . ?
O33 Ag1 2.487(4) 1_655 ?
O33 C32 1.262(8) . ?
O51 C52 1.250(8) . ?
O53 Ag3 2.401(4) 1_455 ?
O53 Ag3 2.242(4) 3_576 ?
O53 C52 1.264(8) . ?
O71 C72 1.248(8) . ?
O73 Ag4 2.225(5) 3_675 ?
O73 Ag4 2.433(5) 1_455 ?
O73 C72 1.261(8) . ?
C12 C14 1.517(9) . ?
C14 C15 1.392(9) . ?
C14 C19 1.395(10) . ?
C15 C16 1.379(10) . ?
C16 C17 1.371(12) . ?
C17 C18 1.382(11) . ?
C18 C19 1.363(10) . ?
C32 C34 1.511(9) . ?
C34 C35 1.381(10) . ?
C34 C39 1.391(9) . ?
C35 C36 1.382(11) . ?
C36 C37 1.367(12) . ?
C37 C38 1.359(11) . ?
C38 C39 1.383(9) . ?
C52 C54 1.505(8) . ?
C54 C55 1.385(9) . ?
C54 C59 1.381(8) . ?
C55 C56 1.378(10) . ?
C56 C57 1.375(10) . ?
C57 C58 1.372(11) . ?
C58 C59 1.376(9) . ?
C72 C74 1.512(8) . ?
C74 C75 1.383(9) . ?
C74 C79 1.388(9) . ?
C75 C76 1.368(9) . ?
C76 C77 1.380(10) . ?
C77 C78 1.367(10) . ?
C78 C79 1.373(9) . ?
C101 C102 1.373(11) . ?
C101 C106 1.365(12) . ?
C101 C107 1.504(12) . ?
C102 H102 0.9500 . ?
C102 C103 1.386(12) . ?
C103 H103 0.9500 . ?
C103 C104 1.389(12) . ?
C104 H104 0.9500 . ?
C104 C105 1.387(12) . ?
C105 H105 0.9500 . ?
C105 C106 1.400(13) . ?
C106 H106 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C111 C112 1.380(11) . ?
C111 C116 1.394(11) . ?
C111 C117 1.511(11) . ?
C112 H112 0.9500 . ?
C112 C113 1.375(11) . ?
C113 H113 0.9500 . ?
C113 C114 1.381(12) . ?
C114 H114 0.9500 . ?
C114 C115 1.382(11) . ?
C115 H115 0.9500 . ?
C115 C116 1.398(12) . ?
C116 H116 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 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
O11 Ag1 Ag2 77.77(11) . . ?
O11 Ag1 O33 74.32(15) . 1_455 ?
O31 Ag1 Ag2 84.10(12) . . ?
O31 Ag1 O11 156.38(17) . . ?
O31 Ag1 O33 115.73(16) . 1_455 ?
O33 Ag1 Ag2 145.55(10) 1_455 . ?
O11 Ag2 Ag1 146.19(10) 1_655 . ?
O11 Ag2 C103 80.6(2) 1_655 . ?
O13 Ag2 Ag1 84.76(12) . . ?
O13 Ag2 O11 116.30(16) . 1_655 ?
O13 Ag2 O33 159.02(18) . . ?
O13 Ag2 C103 114.2(2) . . ?
O33 Ag2 Ag1 78.02(11) . . ?
O33 Ag2 O11 74.60(15) . 1_655 ?
O33 Ag2 C103 84.5(2) . . ?
C103 Ag2 Ag1 116.2(2) . . ?
O51 Ag3 Ag3 81.58(12) . 3_576 ?
O51 Ag3 O53 153.89(19) . 3_576 ?
O51 Ag3 O53 116.50(16) . 1_655 ?
O51 Ag3 C114 108.1(2) . . ?
O53 Ag3 Ag3 153.59(11) 1_655 3_576 ?
O53 Ag3 Ag3 78.55(11) 3_576 3_576 ?
O53 Ag3 O53 77.89(17) 3_576 1_655 ?
O53 Ag3 C114 101.3(2) 1_655 . ?
O53 Ag3 C114 88.8(2) 3_576 . ?
C114 Ag3 Ag3 89.91(18) . 3_576 ?
O71 Ag4 Ag4 84.57(12) . 3_675 ?
O71 Ag4 O73 115.27(16) . 1_655 ?
O71 Ag4 O73 166.83(18) . 3_675 ?
O73 Ag4 Ag4 82.33(13) 3_675 3_675 ?
O73 Ag4 Ag4 158.45(13) 1_655 3_675 ?
O73 Ag4 O73 77.51(18) 3_675 1_655 ?
Ag1 O11 Ag2 105.40(16) . 1_455 ?
C12 O11 Ag1 126.2(4) . . ?
C12 O11 Ag2 128.4(4) . 1_455 ?
C12 O13 Ag2 120.7(4) . . ?
C32 O31 Ag1 121.0(4) . . ?
Ag2 O33 Ag1 105.66(17) . 1_655 ?
C32 O33 Ag1 128.4(4) . 1_655 ?
C32 O33 Ag2 125.9(4) . . ?
C52 O51 Ag3 122.4(4) . . ?
Ag3 O53 Ag3 102.12(17) 3_576 1_455 ?
C52 O53 Ag3 132.7(4) . 1_455 ?
C52 O53 Ag3 124.4(4) . 3_576 ?
C72 O71 Ag4 123.4(4) . . ?
Ag4 O73 Ag4 102.49(18) 3_675 1_455 ?
C72 O73 Ag4 133.3(4) . 1_455 ?
C72 O73 Ag4 123.8(4) . 3_675 ?
O11 C12 O13 126.6(6) . . ?
O11 C12 C14 116.0(5) . . ?
O13 C12 C14 117.4(6) . . ?
C15 C14 C12 121.7(6) . . ?
C15 C14 C19 116.4(6) . . ?
C19 C14 C12 121.8(6) . . ?
F20 C15 C14 120.0(6) . . ?
F20 C15 C16 118.1(6) . . ?
C16 C15 C14 121.9(7) . . ?
F21 C16 C15 120.3(7) . . ?
F21 C16 C17 119.8(7) . . ?
C17 C16 C15 119.9(7) . . ?
F22 C17 C16 120.8(7) . . ?
F22 C17 C18 119.6(7) . . ?
C16 C17 C18 119.6(7) . . ?
F23 C18 C17 119.5(7) . . ?
F23 C18 C19 120.4(7) . . ?
C19 C18 C17 120.2(7) . . ?
F24 C19 C14 119.1(6) . . ?
F24 C19 C18 118.7(7) . . ?
C18 C19 C14 122.0(7) . . ?
O31 C32 O33 125.7(6) . . ?
O31 C32 C34 117.8(6) . . ?
O33 C32 C34 116.5(5) . . ?
C35 C34 C32 122.8(6) . . ?
C35 C34 C39 116.0(6) . . ?
C39 C34 C32 121.1(6) . . ?
F40 C35 C34 119.1(7) . . ?
F40 C35 C36 118.4(7) . . ?
C34 C35 C36 122.4(7) . . ?
F41 C36 C35 120.4(8) . . ?
F41 C36 C37 120.5(7) . . ?
C37 C36 C35 119.1(7) . . ?
F42 C37 C36 119.2(7) . . ?
F42 C37 C38 119.8(7) . . ?
C38 C37 C36 121.0(7) . . ?
F43 C38 C37 120.9(7) . . ?
F43 C38 C39 120.0(7) . . ?
C37 C38 C39 119.1(7) . . ?
F44 C39 C34 120.5(6) . . ?
F44 C39 C38 117.2(6) . . ?
C38 C39 C34 122.3(7) . . ?
O51 C52 O53 126.2(6) . . ?
O51 C52 C54 117.7(5) . . ?
O53 C52 C54 116.1(6) . . ?
C55 C54 C52 120.6(6) . . ?
C59 C54 C52 122.5(6) . . ?
C59 C54 C55 116.9(6) . . ?
F60 C55 C54 119.8(6) . . ?
F60 C55 C56 118.3(6) . . ?
C56 C55 C54 121.7(6) . . ?
F61 C56 C55 120.2(6) . . ?
F61 C56 C57 120.4(6) . . ?
C57 C56 C55 119.5(7) . . ?
F62 C57 C56 119.7(7) . . ?
F62 C57 C58 120.0(7) . . ?
C58 C57 C56 120.3(7) . . ?
F63 C58 C57 120.0(6) . . ?
F63 C58 C59 120.9(6) . . ?
C57 C58 C59 119.1(6) . . ?
F64 C59 C54 119.6(6) . . ?
F64 C59 C58 118.0(6) . . ?
C58 C59 C54 122.4(6) . . ?
O71 C72 O73 125.8(6) . . ?
O71 C72 C74 117.3(6) . . ?
O73 C72 C74 116.9(5) . . ?
C75 C74 C72 121.0(6) . . ?
C75 C74 C79 117.0(6) . . ?
C79 C74 C72 121.9(6) . . ?
F80 C75 C74 120.3(6) . . ?
F80 C75 C76 117.9(6) . . ?
C76 C75 C74 121.8(6) . . ?
F81 C76 C75 120.2(6) . . ?
F81 C76 C77 119.9(6) . . ?
C75 C76 C77 119.8(6) . . ?
F82 C77 C76 119.5(6) . . ?
F82 C77 C78 120.9(6) . . ?
C78 C77 C76 119.6(6) . . ?
F83 C78 C77 119.4(6) . . ?
F83 C78 C79 120.5(6) . . ?
C77 C78 C79 120.1(6) . . ?
F84 C79 C74 119.5(6) . . ?
F84 C79 C78 119.0(6) . . ?
C78 C79 C74 121.5(6) . . ?
C102 C101 C107 120.8(8) . . ?
C106 C101 C102 118.7(8) . . ?
C106 C101 C107 120.5(9) . . ?
C101 C102 H102 119.0 . . ?
C101 C102 C103 122.0(8) . . ?
C103 C102 H102 119.0 . . ?
Ag2 C103 H103 86.7 . . ?
C102 C103 Ag2 90.0(5) . . ?
C102 C103 H103 120.5 . . ?
C102 C103 C104 119.1(8) . . ?
C104 C103 Ag2 93.3(5) . . ?
C104 C103 H103 120.5 . . ?
C103 C104 H104 120.3 . . ?
C105 C104 C103 119.4(8) . . ?
C105 C104 H104 120.3 . . ?
C104 C105 H105 120.1 . . ?
C104 C105 C106 119.7(8) . . ?
C106 C105 H105 120.1 . . ?
C101 C106 C105 121.0(8) . . ?
C101 C106 H106 119.5 . . ?
C105 C106 H106 119.5 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C112 C111 C116 118.1(8) . . ?
C112 C111 C117 121.0(7) . . ?
C116 C111 C117 120.9(8) . . ?
C111 C112 H112 119.4 . . ?
C113 C112 C111 121.2(8) . . ?
C113 C112 H112 119.4 . . ?
C112 C113 H113 119.6 . . ?
C112 C113 C114 120.8(8) . . ?
C114 C113 H113 119.6 . . ?
Ag3 C114 H114 80.1 . . ?
C113 C114 Ag3 78.7(5) . . ?
C113 C114 H114 120.4 . . ?
C113 C114 C115 119.2(8) . . ?
C115 C114 Ag3 111.7(5) . . ?
C115 C114 H114 120.4 . . ?
C114 C115 H115 120.1 . . ?
C114 C115 C116 119.8(8) . . ?
C116 C115 H115 120.1 . . ?
C111 C116 C115 120.8(7) . . ?
C111 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C111 C117 H11A 109.5 . . ?
C111 C117 H11B 109.5 . . ?
C111 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 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 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.657
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/pentane'
####################################################################### 
# 
# 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_2-MeTHF
_database_code_depnum_ccdc_archive 'CCDC 2310161'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Ag F5 O3'
_chemical_formula_sum            'C12 H10 Ag F5 O3'
_chemical_formula_weight         405.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.51822(13)
_cell_length_b                   9.8945(5)
_cell_length_c                   13.0489(3)
_cell_angle_alpha                75.275(3)
_cell_angle_beta                 85.880(2)
_cell_angle_gamma                79.845(3)
_cell_volume                     678.00(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10046
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.7070
_cell_measurement_theta_min      3.4910
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.235
_exptl_absorpt_coefficient_mu    12.592
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 8 0.0076
0 0 -8 0.0076
0 -6 -2 0.0093
0 6 2 0.0113
-4 -2 -1 0.0763
4 1 1 0.0829

_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.015
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0585 0.2877 8.2786 0.0251 0.9996 -0.0091
-0.0585 -0.2877 -8.2786 -0.0251 -0.9996 0.0091
-0.0647 -6.3384 -1.8329 0.2157 -0.0083 0.9764
0.0647 6.3384 1.8329 -0.2157 0.0083 -0.9764
-3.5516 -1.9361 -0.7286 -0.9338 0.0224 0.3570
3.5781 1.4106 0.5782 0.9607 -0.0233 -0.2766

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16388
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_min         3.504
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -21.00   0.50    0.10    --  -41.67 140.00 118.00  190
  2  ω   -121.00 -72.00   0.50    0.10    --  -41.67-130.00-126.00   98
  3  ω   -110.00 -16.00   0.50    0.10    --  -41.67 130.00 -55.00  188
  4  ω   -120.00 -65.00   0.50    0.10    --  -41.67-140.00  59.00  110
  5  ω     22.00 111.00   0.50    0.10    --   42.36-130.00-126.00  178
  6  ω     71.00 121.00   0.50    0.10    --   42.36 140.00 118.00  100
  7  ω     28.00 117.00   0.50    0.10    --   42.36-140.00  59.00  178
  8  ω   -122.00 -21.00   0.50    0.60    --  -89.36 140.00 118.00  202
  9  ω   -115.00 -16.00   0.50    0.60    --  -89.36 130.00 -55.00  198
 10  ω   -170.00 -71.00   0.50    0.60    --  -89.36-130.00-126.00  198
 11  ω     70.00 173.00   0.50    0.60    --  113.01 140.00 118.00  206
 12  ω     32.00 116.00   0.50    0.60    --  113.01-130.00-126.00  168
 13  ω     77.00 176.00   0.50    0.60    --  113.01 130.00 -55.00  198
 14  ω     34.00 123.00   0.50    0.60    --  113.01-140.00  59.00  178
 15  ω     -4.00  45.00   0.50    0.10    --  -41.67  19.00 -30.00   98
 16  ω    -27.00  45.00   0.50    0.10    --  -41.67  38.00 -30.00  144
 17  ω     12.00 124.00   0.50    0.10    --   42.36  57.00-180.00  224
 18  ω      2.00  28.00   0.50    0.10    --   50.00  96.00 -36.57   52
 19  ω      7.00  34.00   0.50    0.10    --   54.00  94.00 125.28   54
 20  ω   -153.00 -42.00   0.50    0.10    --  -78.00 -74.00-109.69  222
 21  ω    -37.00  -5.00   0.50    0.60    --  -89.36  45.00 -30.00   64
 22  ω    -37.00  -5.00   0.50    0.60    --  -89.36  45.00-180.00   64
 23  ω    -37.00  -5.00   0.50    0.60    --  -89.36  45.00-150.00   64
 24  ω    -37.00  -5.00   0.50    0.60    --  -89.36  45.00 -60.00   64
 25  ω   -127.00 -16.00   0.50    0.60    --  -89.36  77.00 150.00  222
 26  ω    -37.00  -5.00   0.50    0.60    --  -89.36  45.00 120.00   64
 27  ω    -37.00  -5.00   0.50    0.60    --  -89.36  45.00  90.00   64
 28  ω   -174.00 -69.00   0.50    0.60    --  -95.50 -45.00  98.07  210
 29  ω     33.00 111.00   0.50    0.60    --  113.01-125.00 150.00  156
 30  ω     33.00 111.00   0.50    0.60    --  113.01-125.00 -90.00  156
 31  ω     33.00  86.00   0.50    0.60    --  113.01 -61.00-120.00  106
 32  ω     67.00 176.00   0.50    0.60    --  113.01  30.00   0.00  218
 33  ω     33.00  86.00   0.50    0.60    --  113.01 -61.00   0.00  106
 34  ω     28.00  62.00   0.50    0.60    --  113.01 -45.00   0.00   68
 35  ω     80.00 176.00   0.50    0.60    --  113.01 125.00  30.00  192
 36  ω     80.00 176.00   0.50    0.60    --  113.01 125.00-180.00  192
 37  ω     33.00  86.00   0.50    0.60    --  113.01 -61.00 -90.00  106
 38  ω     87.00 176.00   0.50    0.60    --  113.01  45.00 -60.00  178
 39  ω     33.00 111.00   0.50    0.60    --  113.01-125.00 -30.00  156
 40  ω     28.00  62.00   0.50    0.60    --  113.01 -45.00-180.00   68
 41  ω     32.00 105.00   0.50    0.60    --  113.01 -95.00 150.00  146
 42  ω     28.00  62.00   0.50    0.60    --  113.01 -45.00 120.00   68
 43  ω     33.00  86.00   0.50    0.60    --  113.01 -61.00 120.00  106
 44  ω     28.00  62.00   0.50    0.60    --  113.01 -45.00 -90.00   68
 45  ω     28.00  62.00   0.50    0.60    --  113.01 -45.00-150.00   68
 46  ω     87.00 176.00   0.50    0.60    --  113.01  45.00  30.00  178
 47  ω     32.00 105.00   0.50    0.60    --  113.01 -95.00   0.00  146
 48  ω     33.00  86.00   0.50    0.60    --  113.01 -61.00  60.00  106
 49  ω     12.00 124.00   0.50    0.10    --   42.36  57.00   0.00  224
 50  ω     14.00 125.00   0.50    0.10    --   50.00  75.00 -92.95  222
 51  ω      5.00  41.00   0.50    0.10    --   50.00  91.00  80.92   72
 52  ω      9.00  41.00   0.50    0.10    --   54.00  91.00 179.38   64
 53  ω      7.00  34.00   0.50    0.10    --   54.00  94.00-133.81   54
 54  ω     14.00  42.00   0.50    0.10    --   58.00  88.00  -8.06   56
 55  ω     13.00  41.00   0.50    0.10    --   58.00  91.00  33.57   56
 56  ω   -145.00 -34.00   0.50    0.10    --  -66.00 -65.00  72.85  222
 57  ω   -163.00 -52.00   0.50    0.60    --  -89.36 -77.00   0.00  222
 58  ω   -163.00 -52.00   0.50    0.60    --  -89.36 -77.00  60.00  222
 59  ω   -171.00 -61.00   0.50    0.60    --  -95.50 -72.00 176.28  220
 60  ω     76.00 176.00   0.50    0.60    --  113.01  77.00  90.00  200
 61  ω     67.00 176.00   0.50    0.60    --  113.01  30.00 -90.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2829411000
_diffrn_orient_matrix_UB_12      -0.0375901000
_diffrn_orient_matrix_UB_13      0.0023390000
_diffrn_orient_matrix_UB_21      -0.0128771000
_diffrn_orient_matrix_UB_22      -0.0338407000
_diffrn_orient_matrix_UB_23      0.1220171000
_diffrn_orient_matrix_UB_31      -0.0168469000
_diffrn_orient_matrix_UB_32      -0.1551557000
_diffrn_orient_matrix_UB_33      0.0044174000
_diffrn_oxdiff_digest_frames     
;
016cb5cba3d5a12b367a4ffdb9688d9c7a08640a26e
;
_diffrn_oxdiff_digest_hkl        
;
014a30f6f1b72cbf6410635d038f75c62a69bf
;
_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                2470
_reflns_number_total             2742
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         0.982
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2742
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.114
_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)+(0.0687P)²+0.3722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C113-C114 = C104-C103 = C115-C114
 1.52 with sigma of 0.02
 C104-C105 = C112-C113
 1.52 with sigma of 0.01
 C102-C103
 1.52 with sigma of 0.01
 C112-C116 = C102-C106
 1.52 with sigma of 0.02
 O101-C105 = O111-C115 = O111-C112 = O101-C102
 1.44 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O101 \\sim O111 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C112 \\sim
C113 \\sim C114 \\sim C115 \\sim C116: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(C103) = Uanis(C102)
4. Others
 Sof(O111)=Sof(C112)=Sof(H112)=Sof(C113)=Sof(H11A)=Sof(H11B)=Sof(C114)=
 Sof(H11C)=Sof(H11D)=Sof(C115)=Sof(H11E)=Sof(H11F)=Sof(C116)=Sof(H11G)=
 Sof(H11H)=Sof(H11I)=1-FVAR(1)
 Sof(O101)=Sof(C102)=Sof(H102)=Sof(C103)=Sof(H10A)=Sof(H10B)=Sof(C104)=
 Sof(H10C)=Sof(H10D)=Sof(C105)=Sof(H10E)=Sof(H10F)=Sof(C106)=Sof(H10G)=
 Sof(H10H)=Sof(H10I)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C102(H102), C112(H112)
5.b Secondary CH2 refined with riding coordinates:
 C103(H10A,H10B), C104(H10C,H10D), C105(H10E,H10F), C113(H11A,H11B), C114(H11C,
 H11D), C115(H11E,H11F)
5.c Idealised Me refined as rotating group:
 C106(H10G,H10H,H10I), C116(H11G,H11H,H11I)
;
_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
Ag1 Ag -0.20288(4) 0.51237(4) 0.93359(2) 0.05543(15) Uani 1 1 d . . . . .
F20 F 0.2479(7) 0.5945(5) 0.6137(2) 0.0959(12) Uani 1 1 d . . . . .
F21 F 0.5355(10) 0.7124(6) 0.4534(3) 0.1207(17) Uani 1 1 d . . . . .
F22 F 0.8170(7) 0.8976(5) 0.4791(3) 0.0984(11) Uani 1 1 d . . . . .
F23 F 0.8110(8) 0.9651(4) 0.6685(3) 0.0982(12) Uani 1 1 d . . . . .
F24 F 0.5320(6) 0.8436(3) 0.8304(2) 0.0738(8) Uani 1 1 d . . . . .
O11 O 0.0140(5) 0.6457(4) 0.8107(2) 0.0616(8) Uani 1 1 d . . . . .
O13 O 0.3591(5) 0.5743(3) 0.9028(2) 0.0549(7) Uani 1 1 d . . . . .
O101 O -0.037(2) 0.2858(12) 0.8971(7) 0.109(3) Uani 0.640(10) 1 d D U P A 1
O111 O -0.136(4) 0.308(2) 0.8621(17) 0.121(5) Uani 0.360(10) 1 d D U P A 2
C12 C 0.2396(6) 0.6383(4) 0.8224(3) 0.0466(8) Uani 1 1 d . . . . .
C14 C 0.3822(6) 0.7144(4) 0.7284(3) 0.0476(8) Uani 1 1 d . . . . .
C15 C 0.3852(9) 0.6854(6) 0.6303(4) 0.0634(11) Uani 1 1 d . . . . .
C16 C 0.5310(11) 0.7475(7) 0.5469(4) 0.0748(14) Uani 1 1 d . . . . .
C17 C 0.6749(9) 0.8390(6) 0.5604(4) 0.0687(13) Uani 1 1 d . . . . .
C18 C 0.6709(9) 0.8731(5) 0.6548(4) 0.0644(12) Uani 1 1 d . . . . .
C19 C 0.5265(8) 0.8094(5) 0.7381(3) 0.0532(9) Uani 1 1 d . . . . .
C102 C -0.058(3) 0.2368(16) 0.8070(10) 0.123(3) Uani 0.640(10) 1 d D . P A 1
H102 H -0.1845 0.1732 0.8264 0.147 Uiso 0.640(10) 1 calc R . P A 1
C103 C 0.173(3) 0.1452(17) 0.7906(10) 0.123(3) Uani 0.640(10) 1 d D U P A 1
H10A H 0.2859 0.1984 0.7403 0.147 Uiso 0.640(10) 1 calc R . P A 1
H10B H 0.1424 0.0644 0.7643 0.147 Uiso 0.640(10) 1 calc R . P A 1
C104 C 0.274(3) 0.0960(15) 0.9020(10) 0.121(4) Uani 0.640(10) 1 d D U P A 1
H10C H 0.2382 -0.0002 0.9360 0.145 Uiso 0.640(10) 1 calc R . P A 1
H10D H 0.4543 0.0926 0.8987 0.145 Uiso 0.640(10) 1 calc R . P A 1
C105 C 0.155(3) 0.1968(16) 0.9649(11) 0.114(4) Uani 0.640(10) 1 d D U P A 1
H10E H 0.0848 0.1463 1.0329 0.137 Uiso 0.640(10) 1 calc R . P A 1
H10F H 0.2740 0.2531 0.9796 0.137 Uiso 0.640(10) 1 calc R . P A 1
C106 C -0.169(3) 0.3620(15) 0.7188(10) 0.097(4) Uani 0.640(10) 1 d D U P A 1
H10G H -0.1427 0.4508 0.7331 0.145 Uiso 0.640(10) 1 calc GR . P A 1
H10H H -0.3465 0.3622 0.7164 0.145 Uiso 0.640(10) 1 calc GR . P A 1
H10I H -0.0904 0.3531 0.6506 0.145 Uiso 0.640(10) 1 calc GR . P A 1
C112 C 0.061(3) 0.3031(19) 0.7816(11) 0.072(3) Uani 0.360(10) 1 d D U P A 2
H112 H 0.0983 0.4018 0.7653 0.086 Uiso 0.360(10) 1 calc R . P A 2
C113 C 0.308(4) 0.217(3) 0.8065(18) 0.131(6) Uani 0.360(10) 1 d D U P A 2
H11A H 0.4422 0.2715 0.7789 0.157 Uiso 0.360(10) 1 calc R . P A 2
H11B H 0.3322 0.1297 0.7802 0.157 Uiso 0.360(10) 1 calc R . P A 2
C114 C 0.281(5) 0.185(4) 0.9258(18) 0.121(5) Uani 0.360(10) 1 d D U P A 2
H11C H 0.3480 0.2549 0.9535 0.145 Uiso 0.360(10) 1 calc R . P A 2
H11D H 0.3664 0.0888 0.9589 0.145 Uiso 0.360(10) 1 calc R . P A 2
C115 C 0.005(5) 0.197(3) 0.947(2) 0.124(6) Uani 0.360(10) 1 d D U P A 2
H11E H -0.0444 0.1041 0.9510 0.149 Uiso 0.360(10) 1 calc R . P A 2
H11F H -0.0361 0.2203 1.0159 0.149 Uiso 0.360(10) 1 calc R . P A 2
C116 C -0.092(7) 0.309(4) 0.688(2) 0.142(11) Uani 0.360(10) 1 d D U P A 2
H11G H -0.0839 0.2131 0.6784 0.213 Uiso 0.360(10) 1 calc GR . P A 2
H11H H -0.0276 0.3689 0.6236 0.213 Uiso 0.360(10) 1 calc GR . P A 2
H11I H -0.2639 0.3486 0.7011 0.213 Uiso 0.360(10) 1 calc GR . 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
Ag1 Ag1 2.8681(5) 2_567 ?
Ag1 O11 2.225(3) . ?
Ag1 O13 2.259(3) 2_567 ?
Ag1 O13 2.423(3) 1_455 ?
Ag1 O101 2.419(10) . ?
Ag1 O111 2.40(2) . ?
F20 C15 1.339(6) . ?
F21 C16 1.349(7) . ?
F22 C17 1.343(5) . ?
F23 C18 1.345(6) . ?
F24 C19 1.335(5) . ?
O11 C12 1.252(5) . ?
O13 Ag1 2.259(3) 2_567 ?
O13 Ag1 2.423(3) 1_655 ?
O13 C12 1.246(5) . ?
O101 C102 1.399(13) . ?
O101 C105 1.444(12) . ?
O111 C112 1.458(16) . ?
O111 C115 1.495(19) . ?
C12 C14 1.513(5) . ?
C14 C15 1.380(6) . ?
C14 C19 1.368(6) . ?
C15 C16 1.384(6) . ?
C16 C17 1.355(8) . ?
C17 C18 1.354(8) . ?
C18 C19 1.385(6) . ?
C102 H102 1.0000 . ?
C102 C103 1.461(9) . ?
C102 C106 1.532(15) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C103 C104 1.523(14) . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C104 C105 1.484(9) . ?
C105 H10E 0.9900 . ?
C105 H10F 0.9900 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C112 H112 1.0000 . ?
C112 C113 1.485(10) . ?
C112 C116 1.519(18) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C114 1.509(18) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C114 C115 1.514(19) . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 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
O11 Ag1 Ag1 84.44(7) . 2_567 ?
O11 Ag1 O13 111.93(10) . 1_455 ?
O11 Ag1 O13 156.85(13) . 2_567 ?
O11 Ag1 O101 98.0(3) . . ?
O11 Ag1 O111 97.4(5) . . ?
O13 Ag1 Ag1 149.41(7) 1_455 2_567 ?
O13 Ag1 Ag1 77.49(7) 2_567 2_567 ?
O13 Ag1 O13 78.96(10) 2_567 1_455 ?
O13 Ag1 O101 96.6(3) 2_567 . ?
O13 Ag1 O111 101.7(5) 2_567 . ?
O101 Ag1 Ag1 90.6(2) . 2_567 ?
O101 Ag1 O13 111.4(3) . 1_455 ?
O111 Ag1 Ag1 107.3(6) . 2_567 ?
O111 Ag1 O13 96.4(6) . 1_455 ?
C12 O11 Ag1 119.6(3) . . ?
Ag1 O13 Ag1 101.04(10) 2_567 1_655 ?
C12 O13 Ag1 132.4(2) . 1_655 ?
C12 O13 Ag1 126.5(2) . 2_567 ?
C102 O101 Ag1 129.7(7) . . ?
C102 O101 C105 111.8(9) . . ?
C105 O101 Ag1 117.0(7) . . ?
C112 O111 Ag1 115.9(14) . . ?
C112 O111 C115 94.6(17) . . ?
C115 O111 Ag1 102.8(16) . . ?
O11 C12 C14 116.4(3) . . ?
O13 C12 O11 126.9(4) . . ?
O13 C12 C14 116.6(3) . . ?
C15 C14 C12 121.8(4) . . ?
C19 C14 C12 121.5(4) . . ?
C19 C14 C15 116.6(4) . . ?
F20 C15 C14 120.4(4) . . ?
F20 C15 C16 118.2(4) . . ?
C14 C15 C16 121.4(4) . . ?
F21 C16 C15 119.5(5) . . ?
F21 C16 C17 120.2(5) . . ?
C17 C16 C15 120.2(5) . . ?
F22 C17 C16 119.6(5) . . ?
F22 C17 C18 120.5(5) . . ?
C18 C17 C16 120.0(4) . . ?
F23 C18 C17 120.3(4) . . ?
F23 C18 C19 120.2(5) . . ?
C17 C18 C19 119.5(4) . . ?
F24 C19 C14 120.1(4) . . ?
F24 C19 C18 117.5(4) . . ?
C14 C19 C18 122.4(4) . . ?
O101 C102 H102 105.6 . . ?
O101 C102 C103 108.4(11) . . ?
O101 C102 C106 108.6(10) . . ?
C103 C102 H102 105.6 . . ?
C103 C102 C106 121.9(13) . . ?
C106 C102 H102 105.6 . . ?
C102 C103 H10A 111.4 . . ?
C102 C103 H10B 111.4 . . ?
C102 C103 C104 101.8(10) . . ?
H10A C103 H10B 109.3 . . ?
C104 C103 H10A 111.4 . . ?
C104 C103 H10B 111.4 . . ?
C103 C104 H10C 109.9 . . ?
C103 C104 H10D 109.9 . . ?
H10C C104 H10D 108.3 . . ?
C105 C104 C103 108.8(10) . . ?
C105 C104 H10C 109.9 . . ?
C105 C104 H10D 109.9 . . ?
O101 C105 C104 103.4(9) . . ?
O101 C105 H10E 111.1 . . ?
O101 C105 H10F 111.1 . . ?
C104 C105 H10E 111.1 . . ?
C104 C105 H10F 111.1 . . ?
H10E C105 H10F 109.1 . . ?
C102 C106 H10G 109.5 . . ?
C102 C106 H10H 109.5 . . ?
C102 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
O111 C112 H112 101.9 . . ?
O111 C112 C113 122.0(17) . . ?
O111 C112 C116 99(2) . . ?
C113 C112 H112 101.9 . . ?
C113 C112 C116 126(2) . . ?
C116 C112 H112 101.9 . . ?
C112 C113 H11A 112.2 . . ?
C112 C113 H11B 112.2 . . ?
C112 C113 C114 97.8(17) . . ?
H11A C113 H11B 109.8 . . ?
C114 C113 H11A 112.2 . . ?
C114 C113 H11B 112.2 . . ?
C113 C114 H11C 111.0 . . ?
C113 C114 H11D 111.0 . . ?
C113 C114 C115 104(2) . . ?
H11C C114 H11D 109.0 . . ?
C115 C114 H11C 111.0 . . ?
C115 C114 H11D 111.0 . . ?
O111 C115 C114 112(2) . . ?
O111 C115 H11E 109.2 . . ?
O111 C115 H11F 109.2 . . ?
C114 C115 H11E 109.2 . . ?
C114 C115 H11F 109.2 . . ?
H11E C115 H11F 107.9 . . ?
C112 C116 H11G 109.5 . . ?
C112 C116 H11H 109.5 . . ?
C112 C116 H11I 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.747
_oxdiff_exptl_absorpt_empirical_full_min 0.637
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 2-methyltetrahydrofuran (racemic)/pentane'
####################################################################### 
# 
# 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_AgBenzoate
_database_code_depnum_ccdc_archive 'CCDC 2310160'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H5 Ag2 F5 O4'
_chemical_formula_sum            'C14 H5 Ag2 F5 O4'
_chemical_formula_weight         547.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.9141(3)
_cell_length_b                   5.5610(2)
_cell_length_c                   37.1068(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.837(3)
_cell_angle_gamma                90
_cell_volume                     1423.53(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5182
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.7990
_cell_measurement_theta_min      2.3800
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.114
_exptl_absorpt_coefficient_mu    22.864
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.240
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 0 -11 0.0043
-4 0 11 0.0043
-3 0 -19 0.0040
3 0 19 0.0070
0 -4 -1 0.0846
0 4 1 0.0836

_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.009
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.1463 0.1881 -10.6125 -0.0251 -0.9784 -0.2050
-4.1463 -0.1881 10.6125 0.0251 0.9784 0.2050
-2.5296 -0.0058 -18.9266 0.0473 0.0018 0.9989
2.5296 0.0058 18.9266 -0.0473 -0.0018 -0.9989
0.2617 -3.6038 -0.6796 0.9980 -0.0252 -0.0588
-0.2617 3.6038 0.6796 -0.9980 0.0252 0.0588

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            14758
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         2.387
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -15.00   0.50    0.80    --  -51.51 129.00  38.00  184
  2  ω   -122.00 -62.00   0.50    0.80    --  -51.51-142.00 153.00  120
  3  ω   -123.00 -71.00   0.50    0.80    --  -51.51-129.00 -34.00  104
  4  ω     22.00 107.00   0.50    0.80    --   51.89-129.00 -34.00  170
  5  ω   -159.00 -71.00   0.50    3.20    --  -87.61-129.00 -34.00  176
  6  ω   -115.00 -19.00   0.50    3.20    --  -87.61 129.00  38.00  192
  7  ω   -110.00 -76.00   0.50    3.20    --  -87.61-142.00 153.00   68
  8  ω   -123.00 -67.00   0.50    3.20    --  -87.61 142.00-149.00  112
  9  ω     54.00  79.00   0.50    3.20    --  102.08-142.00 153.00   50
 10  ω    103.00 161.00   0.50    3.20    --  102.08 142.00-149.00  116
 11  ω     45.00  78.00   0.50    3.20    --  102.08-129.00 -34.00   66
 12  ω     -3.00  22.00   0.50    0.80    --  -51.51  19.00 -30.00   50
 13  ω     -2.00  23.00   0.50    0.80    --  -51.51  19.00-120.00   50
 14  ω   -141.00 -52.00   0.50    0.80    --  -70.00 -68.00 -20.31  178
 15  ω    -54.00 -20.00   0.50    3.20    --  -87.61  57.00-180.00   68
 16  ω    -54.00 -29.00   0.50    3.20    --  -87.61  57.00  30.00   50
 17  ω   -156.00-127.00   0.50    3.20    --  -95.50 -90.00  70.97   58
 18  ω     88.00 169.00   0.50    3.20    --  102.08  38.00 -90.00  162
 19  ω     37.00 102.00   0.50    3.20    --  102.08 -99.00 -30.00  130
 20  ω     25.00  52.00   0.50    3.20    --  102.08 -38.00-180.00   54
 21  ω    133.00 175.00   0.50    3.20    --  102.08  38.00  30.00   84
 22  ω     80.00 106.00   0.50    3.20    --  102.08 -99.00  60.00   52
 23  ω     90.00 125.00   0.50    3.20    --  102.08  38.00  30.00   70
 24  ω     76.00 104.00   0.50    3.20    --  102.08 -99.00 150.00   56
 25  ω     41.00  77.00   0.50    3.20    --  102.08 -77.00 -30.00   72
 26  ω     89.00 127.00   0.50    3.20    --  102.08 -77.00 -30.00   76
 27  ω     38.00  65.00   0.50    3.20    --  102.08 -99.00 150.00   54
 28  ω     42.00 106.00   0.50    3.20    --  102.08 -99.00 -90.00  128
 29  ω     56.00 104.00   0.50    3.20    --  102.08 -99.00  30.00   96
 30  ω     25.00  50.00   0.50    3.20    --  102.08 -38.00  90.00   50
 31  ω     25.00  52.00   0.50    3.20    --  102.08 -38.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002271000
_diffrn_orient_matrix_UB_12      -0.2764383000
_diffrn_orient_matrix_UB_13      -0.0024460000
_diffrn_orient_matrix_UB_21      -0.1756599000
_diffrn_orient_matrix_UB_22      -0.0101727000
_diffrn_orient_matrix_UB_23      0.0233867000
_diffrn_orient_matrix_UB_31      -0.1379276000
_diffrn_orient_matrix_UB_32      0.0127695000
_diffrn_orient_matrix_UB_33      -0.0343458000
_diffrn_oxdiff_digest_frames     
;
017e572b6600bb1bf48c2dab0faa973b24029508db6
;
_diffrn_oxdiff_digest_hkl        
;
014f5c7372f520ff27ae6e85869923af08707f
;
_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                2336
_reflns_number_total             2894
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         1.256
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.040
_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)+(0.0604P)²+5.7349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
;
_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
Ag1 Ag 0.61721(8) 0.48146(10) 0.54227(2) 0.04021(17) Uani 1 1 d . . . . .
Ag2 Ag 0.70401(10) 0.90079(10) 0.58315(2) 0.0500(2) Uani 1 1 d . . . . .
F20 F 0.9351(7) 0.1075(10) 0.65228(12) 0.0627(13) Uani 1 1 d . . . . .
F21 F 0.8897(9) -0.1860(11) 0.70878(13) 0.0736(15) Uani 1 1 d . . . . .
F22 F 0.5671(9) -0.1547(12) 0.74609(14) 0.0812(17) Uani 1 1 d . . . . .
F23 F 0.2921(9) 0.1801(15) 0.72793(16) 0.094(2) Uani 1 1 d . . . . .
F24 F 0.3382(8) 0.4802(12) 0.67199(14) 0.0773(17) Uani 1 1 d . . . . .
O11 O 0.6591(8) 0.3323(10) 0.59801(12) 0.0465(12) Uani 1 1 d . . . . .
O13 O 0.6579(8) 0.6728(10) 0.63002(13) 0.0487(13) Uani 1 1 d . . . . .
O31 O 0.6479(6) 0.7390(9) 0.49771(11) 0.0355(10) Uani 1 1 d . . . . .
O33 O 0.7546(7) 1.0588(9) 0.52999(12) 0.0383(11) Uani 1 1 d . . . . .
C12 C 0.6541(11) 0.4504(13) 0.62667(18) 0.0400(16) Uani 1 1 d . . . . .
C14 C 0.6360(12) 0.3017(14) 0.66057(17) 0.0429(17) Uani 1 1 d . . . . .
C15 C 0.7731(13) 0.1322(16) 0.67076(19) 0.0494(19) Uani 1 1 d . . . . .
C16 C 0.7531(14) -0.0244(16) 0.6998(2) 0.055(2) Uani 1 1 d . . . . .
C17 C 0.5894(15) -0.0075(18) 0.7185(2) 0.061(2) Uani 1 1 d . . . . .
C18 C 0.4515(13) 0.166(2) 0.7094(2) 0.061(2) Uani 1 1 d . . . . .
C19 C 0.4765(13) 0.3147(18) 0.6808(2) 0.054(2) Uani 1 1 d . . . . .
C32 C 0.7167(9) 0.9477(13) 0.50054(17) 0.0354(15) Uani 1 1 d . . . . .
C34 C 0.7671(9) 1.0714(13) 0.46651(18) 0.0356(14) Uani 1 1 d . . . . .
C35 C 0.7232(11) 0.9695(15) 0.43285(18) 0.0417(16) Uani 1 1 d . . . . .
H35 H 0.6576 0.8194 0.4312 0.050 Uiso 1 1 calc R . . . .
C36 C 0.7740(11) 1.0838(18) 0.4016(2) 0.052(2) Uani 1 1 d . . . . .
H36 H 0.7433 1.0121 0.3787 0.062 Uiso 1 1 calc R . . . .
C37 C 0.8694(11) 1.3026(17) 0.4039(2) 0.052(2) Uani 1 1 d . . . . .
H37 H 0.9051 1.3798 0.3825 0.062 Uiso 1 1 calc R . . . .
C38 C 0.9133(10) 1.4100(15) 0.4371(2) 0.0452(17) Uani 1 1 d . . . . .
H38 H 0.9784 1.5605 0.4387 0.054 Uiso 1 1 calc R . . . .
C39 C 0.8602(10) 1.2929(14) 0.4682(2) 0.0404(16) Uani 1 1 d . . . . .
H39 H 0.8885 1.3663 0.4911 0.048 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.8245(8) . ?
Ag1 O11 2.229(5) . ?
Ag1 O31 2.208(5) . ?
Ag1 O31 2.589(4) 3_666 ?
Ag1 O33 2.587(5) 1_545 ?
Ag2 O11 2.486(5) 1_565 ?
Ag2 O13 2.193(5) . ?
Ag2 O33 2.209(5) . ?
F20 C15 1.359(9) . ?
F21 C16 1.330(10) . ?
F22 C17 1.328(9) . ?
F23 C18 1.340(10) . ?
F24 C19 1.351(10) . ?
O11 Ag2 2.486(5) 1_545 ?
O11 C12 1.252(8) . ?
O13 C12 1.243(9) . ?
O31 Ag1 2.588(4) 3_666 ?
O31 C32 1.256(8) . ?
O33 Ag1 2.587(5) 1_565 ?
O33 C32 1.268(8) . ?
C12 C14 1.518(10) . ?
C14 C15 1.372(11) . ?
C14 C19 1.375(11) . ?
C15 C16 1.398(11) . ?
C16 C17 1.371(13) . ?
C17 C18 1.382(14) . ?
C18 C19 1.367(12) . ?
C32 C34 1.499(9) . ?
C34 C35 1.387(10) . ?
C34 C39 1.389(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(10) . ?
C39 H39 0.9500 . ?

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
O11 Ag1 Ag2 78.41(14) . . ?
O11 Ag1 O31 113.48(18) . 3_666 ?
O11 Ag1 O33 78.41(17) . 1_545 ?
O31 Ag1 Ag2 144.66(11) 3_666 . ?
O31 Ag1 Ag2 80.73(12) . . ?
O31 Ag1 O11 157.35(18) . . ?
O31 Ag1 O31 88.74(16) . 3_666 ?
O31 Ag1 O33 113.74(16) . 1_545 ?
O33 Ag1 Ag2 141.02(11) 1_545 . ?
O33 Ag1 O31 73.92(15) 1_545 3_666 ?
O11 Ag2 Ag1 152.96(12) 1_565 . ?
O13 Ag2 Ag1 84.93(14) . . ?
O13 Ag2 O11 110.81(18) . 1_565 ?
O13 Ag2 O33 168.11(19) . . ?
O33 Ag2 Ag1 83.65(13) . . ?
O33 Ag2 O11 81.00(17) . 1_565 ?
Ag1 O11 Ag2 99.42(17) . 1_545 ?
C12 O11 Ag1 125.7(5) . . ?
C12 O11 Ag2 134.8(5) . 1_545 ?
C12 O13 Ag2 120.0(4) . . ?
Ag1 O31 Ag1 91.25(16) . 3_666 ?
C32 O31 Ag1 126.3(4) . . ?
C32 O31 Ag1 137.3(4) . 3_666 ?
Ag2 O33 Ag1 97.02(17) . 1_565 ?
C32 O33 Ag1 122.5(4) . 1_565 ?
C32 O33 Ag2 122.7(4) . . ?
O11 C12 C14 115.3(6) . . ?
O13 C12 O11 127.2(7) . . ?
O13 C12 C14 117.5(6) . . ?
C15 C14 C12 120.6(7) . . ?
C15 C14 C19 116.8(7) . . ?
C19 C14 C12 122.5(7) . . ?
F20 C15 C14 120.5(7) . . ?
F20 C15 C16 116.9(8) . . ?
C14 C15 C16 122.5(8) . . ?
F21 C16 C15 120.6(8) . . ?
F21 C16 C17 121.0(8) . . ?
C17 C16 C15 118.4(8) . . ?
F22 C17 C16 119.4(9) . . ?
F22 C17 C18 120.3(8) . . ?
C16 C17 C18 120.3(8) . . ?
F23 C18 C17 119.6(8) . . ?
F23 C18 C19 121.0(9) . . ?
C19 C18 C17 119.4(8) . . ?
F24 C19 C14 119.0(7) . . ?
F24 C19 C18 118.4(8) . . ?
C18 C19 C14 122.7(8) . . ?
O31 C32 O33 125.3(6) . . ?
O31 C32 C34 117.5(6) . . ?
O33 C32 C34 117.1(6) . . ?
C35 C34 C32 121.5(7) . . ?
C35 C34 C39 118.4(6) . . ?
C39 C34 C32 120.1(6) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(8) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(8) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(7) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.7(7) . . ?
C39 C38 H38 120.7 . . ?
C34 C39 C38 121.5(7) . . ?
C34 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?

_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 1.490
_oxdiff_exptl_absorpt_empirical_full_min 0.620
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dibenzyl ether/pentane'
####################################################################### 
# 
# 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_Ph2O
_database_code_depnum_ccdc_archive 'CCDC 2310159'
loop_
_audit_author_name
_audit_author_address
'Jas Ward'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 Ag2 F10 O4, C12 H10 O'
_chemical_formula_sum            'C26 H10 Ag2 F10 O5'
_chemical_formula_weight         808.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.6080(4)
_cell_length_b                   9.2325(2)
_cell_length_c                   18.5937(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.760(2)
_cell_angle_gamma                90
_cell_volume                     2435.73(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8026
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      74.6810
_cell_measurement_theta_min      3.4590
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.473
_exptl_absorpt_coefficient_mu    13.999
_exptl_absorpt_correction_T_max  0.84608
_exptl_absorpt_correction_T_min  0.84372
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1560
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 -10 0.0072
-7 0 10 0.0072
7 2 6 0.0120
-7 -2 -6 0.0120
1 6 -1 0.0276
-1 -6 1 0.0276
9 0 -3 0.0082
3 2 -11 0.0139

_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.014
_exptl_crystal_size_rad          0.016
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.2229 -0.0142 -9.7873 0.6255 0.3430 0.7008
-7.2229 0.0142 9.7873 -0.6255 -0.3430 -0.7008
6.7263 1.5547 5.6436 -0.1808 0.9720 -0.1504
-6.7263 -1.5547 -5.6436 0.1808 -0.9720 0.1504
0.5157 5.9694 -0.9544 0.7026 0.2898 -0.6500
-0.5157 -5.9694 0.9544 -0.7026 -0.2898 0.6500
9.4697 -0.2465 -3.2850 0.1928 0.8145 0.5472
3.0018 1.9988 -10.9890 0.9125 -0.0372 0.3417

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21580
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.489
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  96.00   0.50    1.20    --  102.12 -99.00 -60.00   50
  2  ω     -8.00  21.00   0.50    0.40    --  -51.89  59.00  93.00   58
  3  ω    -57.00 -31.00   0.50    1.20    --  -87.58  59.00  93.00   52
  4  ω    -54.00 -13.00   0.50    1.20    --  -87.58  57.00  30.00   82
  5  ω     -3.00  23.00   0.50    0.40    --  -51.89  19.00  90.00   52
  6  ω    -27.00  24.00   0.50    0.40    --  -51.89  38.00-150.00  102
  7  ω     -3.00  25.00   0.50    0.40    --  -51.89  19.00-180.00   56
  8  ω    -53.00 -13.00   0.50    1.20    --  -87.58  57.00-180.00   80
  9  ω   -118.00 -71.00   0.50    1.20    --  -87.58 -59.00 -46.00   94
 10  ω   -119.00 -89.00   0.50    0.40    --  -51.89 -59.00 -46.00   60
 11  ω   -148.00-123.00   0.50    1.20    --  -87.58 -59.00 -46.00   50
 12  ω   -151.00-124.00   0.50    1.20    --  -87.58 -99.00  90.00   54
 13  ω   -120.00 -88.00   0.50    1.20    --  -87.58 -99.00  90.00   64
 14  ω     42.00  68.00   0.50    0.40    --   51.89  59.00  93.00   52
 15  ω     93.00 125.00   0.50    0.40    --   51.89  59.00  93.00   64
 16  ω    116.00 145.00   0.50    1.20    --  102.12  59.00  93.00   58
 17  ω    148.00 174.00   0.50    1.20    --  102.12  19.00  60.00   52
 18  ω     79.00 123.00   0.50    1.20    --  102.12  19.00  60.00   88
 19  ω     67.00 172.00   0.50    1.20    --  102.12  19.00-120.00  210
 20  ω     26.00  51.00   0.50    1.20    --  102.12 -38.00-150.00   50
 21  ω     44.00  79.00   0.50    1.20    --  102.12 -57.00-180.00   70
 22  ω    -17.00  57.00   0.50    0.40    --   51.89 -59.00 -46.00  148
 23  ω     29.00  72.00   0.50    1.20    --  102.12 -57.00  30.00   86
 24  ω     40.00  70.00   0.50    1.20    --  102.12 -57.00   0.00   60
 25  ω     29.00  58.00   0.50    1.20    --  102.12 -59.00 -46.00   58
 26  ω     42.00  67.00   0.50    1.20    --  102.12 -57.00-150.00   50
 27  ω     25.00  51.00   0.50    1.20    --  102.12 -38.00-120.00   52
 28  ω     42.00  75.00   0.50    1.20    --  102.12 -57.00 -90.00   66
 29  ω     25.00  50.00   0.50    1.20    --  102.12 -38.00 -90.00   50
 30  ω     36.00  72.00   0.50    1.20    --  102.12 -57.00 -30.00   72
 31  ω     27.00  52.00   0.50    1.20    --  102.12 -38.00  30.00   50
 32  ω     27.00  52.00   0.50    1.20    --  102.12 -38.00  90.00   50
 33  ω     25.00  50.00   0.50    1.20    --  102.12 -38.00  60.00   50
 34  ω     27.00  52.00   0.50    1.20    --  102.12 -38.00 120.00   50
 35  ω     40.00  68.00   0.50    1.20    --  102.12 -57.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0012552000
_diffrn_orient_matrix_UB_12      0.1074898000
_diffrn_orient_matrix_UB_13      -0.0631390000
_diffrn_orient_matrix_UB_21      0.1008515000
_diffrn_orient_matrix_UB_22      0.0461169000
_diffrn_orient_matrix_UB_23      0.0393177000
_diffrn_orient_matrix_UB_31      0.0401943000
_diffrn_orient_matrix_UB_32      -0.1190298000
_diffrn_orient_matrix_UB_33      -0.0417674000
_diffrn_oxdiff_digest_frames     
;
017f4026392446966c76f3c313c52913e702396d252
;
_diffrn_oxdiff_digest_hkl        
;
01dcdef9deecfba09a439d82c6e71b8235ab9a
;
_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                4086
_reflns_number_total             4976
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_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         1.599
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.023
_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)+(0.0345P)²+3.6299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C105(H105), C106(H106), C107(H107), C109(H109),
 C110(H110), C111(H111), C112(H112), C113(H113)
;
_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
Ag1 Ag 0.70867(2) 0.84914(3) 0.65623(2) 0.03359(9) Uani 1 1 d . . . . .
Ag2 Ag 0.79442(2) 0.57425(3) 0.68047(2) 0.03389(9) Uani 1 1 d . . . . .
F20 F 0.92031(17) 0.9127(3) 0.48513(13) 0.0361(5) Uani 1 1 d . . . . .
F21 F 0.93903(18) 0.9256(3) 0.34494(14) 0.0425(6) Uani 1 1 d . . . . .
F22 F 0.83486(19) 0.7487(3) 0.23997(12) 0.0433(6) Uani 1 1 d . . . . .
F23 F 0.71419(19) 0.5550(3) 0.27681(13) 0.0449(6) Uani 1 1 d . . . . .
F24 F 0.69799(17) 0.5358(3) 0.41746(12) 0.0384(6) Uani 1 1 d . . . . .
F40 F 0.57018(16) 0.8436(3) 0.85436(13) 0.0357(5) Uani 1 1 d . . . . .
F41 F 0.54737(18) 0.8475(3) 0.99299(14) 0.0440(6) Uani 1 1 d . . . . .
F42 F 0.67259(19) 0.7089(3) 1.10309(13) 0.0479(7) Uani 1 1 d . . . . .
F43 F 0.82503(18) 0.5756(3) 1.07403(12) 0.0421(6) Uani 1 1 d . . . . .
F44 F 0.85689(15) 0.5861(2) 0.93870(12) 0.0312(5) Uani 1 1 d . . . . .
O11 O 0.7769(2) 0.8366(3) 0.56046(14) 0.0293(6) Uani 1 1 d . . . . .
O13 O 0.80665(19) 0.5966(3) 0.56534(14) 0.0287(6) Uani 1 1 d . . . . .
O31 O 0.7077(2) 0.8274(3) 0.77588(14) 0.0306(6) Uani 1 1 d . . . . .
O33 O 0.7590(2) 0.5979(3) 0.79112(14) 0.0315(6) Uani 1 1 d . . . . .
O101 O 0.5654(2) 0.3437(3) 0.64341(18) 0.0447(8) Uani 1 1 d . . . . .
C12 C 0.7963(2) 0.7184(4) 0.53448(19) 0.0244(7) Uani 1 1 d . . . . .
C14 C 0.8085(3) 0.7239(4) 0.4558(2) 0.0252(7) Uani 1 1 d . . . . .
C15 C 0.8672(3) 0.8234(4) 0.4345(2) 0.0281(8) Uani 1 1 d . . . . .
C16 C 0.8780(3) 0.8319(4) 0.3630(2) 0.0302(8) Uani 1 1 d . . . . .
C17 C 0.8263(3) 0.7413(4) 0.3096(2) 0.0307(8) Uani 1 1 d . . . . .
C18 C 0.7656(3) 0.6419(4) 0.3287(2) 0.0310(8) Uani 1 1 d . . . . .
C19 C 0.7581(3) 0.6333(4) 0.4011(2) 0.0280(8) Uani 1 1 d . . . . .
C32 C 0.7286(3) 0.7125(4) 0.81326(19) 0.0245(7) Uani 1 1 d . . . . .
C34 C 0.7145(3) 0.7150(4) 0.89059(19) 0.0258(8) Uani 1 1 d . . . . .
C35 C 0.6366(3) 0.7796(4) 0.9078(2) 0.0288(8) Uani 1 1 d . . . . .
C36 C 0.6230(3) 0.7810(5) 0.9789(2) 0.0326(9) Uani 1 1 d . . . . .
C37 C 0.6868(3) 0.7127(5) 1.0347(2) 0.0340(9) Uani 1 1 d . . . . .
C38 C 0.7644(3) 0.6467(4) 1.0199(2) 0.0301(8) Uani 1 1 d . . . . .
C39 C 0.7785(3) 0.6496(4) 0.9495(2) 0.0277(8) Uani 1 1 d . . . . .
C102 C 0.5536(3) 0.4904(5) 0.6291(2) 0.0342(9) Uani 1 1 d . . . . .
C103 C 0.5887(3) 0.5398(5) 0.5707(2) 0.0400(10) Uani 1 1 d . . . . .
H103 H 0.6211 0.4753 0.5456 0.048 Uiso 1 1 calc R . . . .
C104 C 0.5767(3) 0.6825(5) 0.5490(2) 0.0410(11) Uani 1 1 d . . . . .
H104 H 0.5995 0.7154 0.5080 0.049 Uiso 1 1 calc R . . . .
C105 C 0.5316(3) 0.7785(5) 0.5865(3) 0.0423(10) Uani 1 1 d . . . . .
H105 H 0.5234 0.8769 0.5715 0.051 Uiso 1 1 calc R . . . .
C106 C 0.4986(3) 0.7292(5) 0.6464(3) 0.0409(10) Uani 1 1 d . . . . .
H106 H 0.4695 0.7951 0.6734 0.049 Uiso 1 1 calc R . . . .
C107 C 0.5079(3) 0.5843(5) 0.6670(2) 0.0372(9) Uani 1 1 d . . . . .
H107 H 0.4832 0.5500 0.7067 0.045 Uiso 1 1 calc R . . . .
C108 C 0.5246(3) 0.2786(5) 0.6957(2) 0.0348(9) Uani 1 1 d . . . . .
C109 C 0.5509(3) 0.3150(5) 0.7700(2) 0.0386(10) Uani 1 1 d . . . . .
H109 H 0.5964 0.3885 0.7868 0.046 Uiso 1 1 calc R . . . .
C110 C 0.5099(3) 0.2430(5) 0.8193(2) 0.0397(10) Uani 1 1 d . . . . .
H110 H 0.5270 0.2681 0.8703 0.048 Uiso 1 1 calc R . . . .
C111 C 0.4439(3) 0.1343(5) 0.7954(2) 0.0393(10) Uani 1 1 d . . . . .
H111 H 0.4160 0.0851 0.8297 0.047 Uiso 1 1 calc R . . . .
C112 C 0.4193(3) 0.0982(5) 0.7205(2) 0.0403(10) Uani 1 1 d . . . . .
H112 H 0.3745 0.0237 0.7036 0.048 Uiso 1 1 calc R . . . .
C113 C 0.4596(3) 0.1704(5) 0.6708(2) 0.0376(10) Uani 1 1 d . . . . .
H113 H 0.4427 0.1457 0.6198 0.045 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.8187(4) . ?
Ag1 O11 2.241(3) . ?
Ag1 O31 2.237(3) . ?
Ag1 O33 2.497(3) 2_656 ?
Ag1 C104 2.869(4) . ?
Ag1 C105 2.683(4) . ?
Ag2 O13 2.200(3) . ?
Ag2 O31 2.422(3) 2_646 ?
Ag2 O33 2.248(3) . ?
Ag2 C109 3.147(4) 2_656 ?
Ag2 C110 3.255(4) 2_656 ?
F20 C15 1.349(4) . ?
F21 C16 1.341(4) . ?
F22 C17 1.333(4) . ?
F23 C18 1.339(4) . ?
F24 C19 1.342(4) . ?
F40 C35 1.349(4) . ?
F41 C36 1.343(5) . ?
F42 C37 1.337(4) . ?
F43 C38 1.344(4) . ?
F44 C39 1.344(4) . ?
O11 C12 1.253(4) . ?
O13 C12 1.255(4) . ?
O31 Ag2 2.422(3) 2_656 ?
O31 C32 1.265(4) . ?
O33 Ag1 2.497(3) 2_646 ?
O33 C32 1.255(4) . ?
O101 C102 1.383(5) . ?
O101 C108 1.392(5) . ?
C12 C14 1.516(5) . ?
C14 C15 1.378(5) . ?
C14 C19 1.385(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.377(6) . ?
C17 C18 1.380(6) . ?
C18 C19 1.379(5) . ?
C32 C34 1.500(5) . ?
C34 C35 1.387(5) . ?
C34 C39 1.397(5) . ?
C35 C36 1.383(5) . ?
C36 C37 1.372(6) . ?
C37 C38 1.372(6) . ?
C38 C39 1.372(5) . ?
C102 C103 1.384(6) . ?
C102 C107 1.386(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.376(7) . ?
C104 H104 0.9500 . ?
C104 C105 1.388(7) . ?
C105 H105 0.9500 . ?
C105 C106 1.391(6) . ?
C106 H106 0.9500 . ?
C106 C107 1.389(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.385(6) . ?
C108 C113 1.381(6) . ?
C109 H109 0.9500 . ?
C109 C110 1.378(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.389(7) . ?
C111 H111 0.9500 . ?
C111 C112 1.393(6) . ?
C112 H112 0.9500 . ?
C112 C113 1.379(6) . ?
C113 H113 0.9500 . ?

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
Ag2 Ag1 C104 80.08(10) . . ?
O11 Ag1 Ag2 79.38(7) . . ?
O11 Ag1 O33 106.30(9) . 2_656 ?
O11 Ag1 C104 76.82(11) . . ?
O11 Ag1 C105 99.40(13) . . ?
O31 Ag1 Ag2 82.41(7) . . ?
O31 Ag1 O11 153.48(10) . . ?
O31 Ag1 O33 74.81(9) . 2_656 ?
O31 Ag1 C104 118.76(12) . . ?
O31 Ag1 C105 103.02(13) . . ?
O33 Ag1 Ag2 136.88(7) 2_656 . ?
O33 Ag1 C104 143.03(12) 2_656 . ?
O33 Ag1 C105 118.93(13) 2_656 . ?
C105 Ag1 Ag2 101.48(11) . . ?
C105 Ag1 C104 28.70(14) . . ?
Ag1 Ag2 C109 70.85(8) . 2_656 ?
Ag1 Ag2 C110 85.76(9) . 2_656 ?
O13 Ag2 Ag1 84.01(7) . . ?
O13 Ag2 O31 115.16(9) . 2_646 ?
O13 Ag2 O33 166.17(10) . . ?
O13 Ag2 C109 89.96(11) . 2_656 ?
O13 Ag2 C110 71.45(10) . 2_656 ?
O31 Ag2 Ag1 149.34(7) 2_646 . ?
O31 Ag2 C109 129.20(11) 2_646 2_656 ?
O31 Ag2 C110 122.09(11) 2_646 2_656 ?
O33 Ag2 Ag1 82.45(7) . . ?
O33 Ag2 O31 76.14(9) . 2_646 ?
O33 Ag2 C109 88.25(11) . 2_656 ?
O33 Ag2 C110 110.21(11) . 2_656 ?
C109 Ag2 C110 24.79(12) 2_656 2_656 ?
C12 O11 Ag1 122.4(2) . . ?
C12 O13 Ag2 120.0(2) . . ?
Ag1 O31 Ag2 104.63(10) . 2_656 ?
C32 O31 Ag1 124.3(2) . . ?
C32 O31 Ag2 128.7(2) . 2_656 ?
Ag2 O33 Ag1 101.90(10) . 2_646 ?
C32 O33 Ag1 134.1(2) . 2_646 ?
C32 O33 Ag2 124.0(2) . . ?
C102 O101 C108 120.2(3) . . ?
O11 C12 O13 128.1(3) . . ?
O11 C12 C14 115.6(3) . . ?
O13 C12 C14 116.3(3) . . ?
C15 C14 C12 121.6(3) . . ?
C15 C14 C19 116.7(3) . . ?
C19 C14 C12 121.6(3) . . ?
F20 C15 C14 120.0(3) . . ?
F20 C15 C16 117.4(3) . . ?
C16 C15 C14 122.5(4) . . ?
F21 C16 C15 120.9(4) . . ?
F21 C16 C17 119.7(3) . . ?
C17 C16 C15 119.4(4) . . ?
F22 C17 C16 120.4(4) . . ?
F22 C17 C18 119.9(4) . . ?
C16 C17 C18 119.7(3) . . ?
F23 C18 C17 119.8(3) . . ?
F23 C18 C19 120.5(4) . . ?
C19 C18 C17 119.6(4) . . ?
F24 C19 C14 120.1(3) . . ?
F24 C19 C18 117.9(3) . . ?
C18 C19 C14 122.0(4) . . ?
O31 C32 C34 116.3(3) . . ?
O33 C32 O31 125.8(3) . . ?
O33 C32 C34 117.9(3) . . ?
C35 C34 C32 122.3(3) . . ?
C35 C34 C39 115.9(3) . . ?
C39 C34 C32 121.8(3) . . ?
F40 C35 C34 120.3(3) . . ?
F40 C35 C36 117.3(3) . . ?
C36 C35 C34 122.5(4) . . ?
F41 C36 C35 120.2(4) . . ?
F41 C36 C37 120.3(4) . . ?
C37 C36 C35 119.5(4) . . ?
F42 C37 C36 120.0(4) . . ?
F42 C37 C38 120.1(4) . . ?
C38 C37 C36 119.8(4) . . ?
F43 C38 C37 119.7(3) . . ?
F43 C38 C39 120.2(4) . . ?
C39 C38 C37 120.1(4) . . ?
F44 C39 C34 120.4(3) . . ?
F44 C39 C38 117.4(3) . . ?
C38 C39 C34 122.2(4) . . ?
O101 C102 C103 114.9(4) . . ?
O101 C102 C107 124.6(4) . . ?
C103 C102 C107 120.4(4) . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.1(4) . . ?
C104 C103 H103 120.0 . . ?
Ag1 C104 H104 94.6 . . ?
C103 C104 Ag1 107.0(3) . . ?
C103 C104 H104 119.8 . . ?
C103 C104 C105 120.4(4) . . ?
C105 C104 Ag1 68.2(3) . . ?
C105 C104 H104 119.8 . . ?
Ag1 C105 H105 87.1 . . ?
C104 C105 Ag1 83.1(3) . . ?
C104 C105 H105 120.3 . . ?
C104 C105 C106 119.4(4) . . ?
C106 C105 Ag1 99.8(3) . . ?
C106 C105 H105 120.3 . . ?
C105 C106 H106 119.8 . . ?
C107 C106 C105 120.4(4) . . ?
C107 C106 H106 119.8 . . ?
C102 C107 C106 119.3(4) . . ?
C102 C107 H107 120.3 . . ?
C106 C107 H107 120.3 . . ?
C109 C108 O101 122.0(4) . . ?
C113 C108 O101 117.0(4) . . ?
C113 C108 C109 121.0(4) . . ?
C108 C109 H109 120.5 . . ?
C110 C109 C108 119.0(4) . . ?
C110 C109 H109 120.5 . . ?
C109 C110 H110 119.5 . . ?
C109 C110 C111 120.9(4) . . ?
C111 C110 H110 119.5 . . ?
C110 C111 H111 120.4 . . ?
C110 C111 C112 119.1(4) . . ?
C112 C111 H111 120.4 . . ?
C111 C112 H112 119.9 . . ?
C113 C112 C111 120.3(4) . . ?
C113 C112 H112 119.9 . . ?
C108 C113 H113 120.2 . . ?
C112 C113 C108 119.7(4) . . ?
C112 C113 H113 120.2 . . ?

_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 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.839
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diphenyl ether/pentane (at 303 Kelvin)'
