#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:35:15 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248664.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248664
loop_
_publ_author_name
'Ward, Jas S.'
_publ_section_title
;
 The atypical solubility of silver(i) pentafluorobenzoate and its use as a
 catch-and-release agent
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3088
_journal_page_last               3097
_journal_paper_doi               10.1039/D4CE00441H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C12 H10 Ag F5 O3'
_chemical_formula_sum            'C12 H10 Ag F5 O3'
_chemical_formula_weight         405.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-24 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                75.275(3)
_cell_angle_beta                 85.880(2)
_cell_angle_gamma                79.845(3)
_cell_formula_units_Z            2
_cell_length_a                   5.51822(13)
_cell_length_b                   9.8945(5)
_cell_length_c                   13.0489(3)
_cell_measurement_reflns_used    10046
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.7070
_cell_measurement_theta_min      3.4910
_cell_volume                     678.00(4)
_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)'
_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_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 2-methyltetrahydrofuran (racemic)/pentane'
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.112
_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_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0373
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2470
_reflns_number_total             2742
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00441h2.cif
_cod_data_source_block           1_2-MeTHF
_cod_depositor_comments
'Adding full bibliography for 7248652--7248666.cif.'
_cod_database_code               7248664
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.834
_shelx_estimated_absorpt_t_min   0.235
_diffrn_oxdiff_digest_frames
;
016cb5cba3d5a12b367a4ffdb9688d9c7a08640a26e
;
_diffrn_oxdiff_digest_hkl
;
014a30f6f1b72cbf6410635d038f75c62a69bf
;
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.20288(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
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'
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
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 . . ?
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_
_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
