#------------------------------------------------------------------------------
#$Date: 2023-02-24 09:35:21 +0200 (Fri, 24 Feb 2023) $
#$Revision: 281114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/13/7131323.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_7131323
loop_
_publ_author_name
'Yang, Weiwei'
'Wang, Haiying'
'Chang, Rong'
'Feng, Zhitao'
'Zhu, Yumei'
'Sue, Andrew C.-H.'
_publ_section_title
;
 Handcuff-like metallo-pseudorotaxanes consisting of tiara[5]arene wheels
 and dimeric silver trifluoroacetate axles.
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2457
_journal_page_last               2460
_journal_paper_doi               10.1039/d2cc06951b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'Ag C2 F3 O2, Ag1.82 C4 F6 O4, C40 H40 O5, 0.18(Ag)'
_chemical_formula_sum            'C46 H40 Ag3 F9 O11'
_chemical_formula_weight         1263.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-15 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.34190(10)
_cell_length_b                   20.96220(10)
_cell_length_c                   18.15160(10)
_cell_measurement_reflns_used    44836
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      74.5940
_cell_measurement_theta_min      2.0810
_cell_volume                     4656.22(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -24.00   0.50    0.05    --  -45.87  66.00-115.00   64
  2  ω    -20.00   7.00   0.50    0.05    --  -45.87  66.00-115.00   54
  3  ω   -118.00 -35.00   0.50    0.05    --  -45.87 -66.00 110.00  166
  4  ω     32.00  65.00   0.50    0.05    --   45.87 -66.00 110.00   66
  5  ω    -85.00 -34.00   0.50    0.22    -- -100.00  66.00-115.00  102
  6  ω   -151.00-125.00   0.50    0.22    -- -100.00 -66.00 110.00   52
  7  ω    129.00 175.00   0.50    0.22    --  101.75  66.00-115.00   92
  8  ω     39.00  76.00   0.50    0.22    --  101.75 -66.00 110.00   74
  9  ω   -118.00 -75.00   0.50    0.05    --  -45.87-125.00 -90.00   86
 10  ω    -44.00  28.00   0.50    0.05    --  -45.87  38.00 120.00  144
 11  ω    -29.00   3.00   0.50    0.05    --   45.87 -19.00 120.00   64
 12  ω    -24.00  59.00   0.50    0.05    --   45.87 -57.00 -90.00  166
 13  ω     49.00  74.00   0.50    0.05    --   45.87  66.00-115.00   50
 14  ω     31.00 116.00   0.50    0.05    --   45.87  38.00   0.00  170
 15  ω     12.00  61.00   0.50    0.05    --   45.87 -19.00 120.00   98
 16  ω   -128.00-102.00   0.50    0.22    -- -100.00 -15.00   0.00   52
 17  ω   -114.00 -65.00   0.50    0.22    -- -100.00  45.00   0.00   98
 18  ω   -118.00 -25.00   0.50    0.22    -- -100.00  15.00   0.00  186
 19  ω   -117.00 -50.00   0.50    0.22    -- -100.00 125.00  90.00  134
 20  ω   -172.00 -82.00   0.50    0.22    -- -100.00 -61.00  30.00  180
 21  ω   -115.00 -88.00   0.50    0.22    -- -100.00  30.00  90.00   54
 22  ω   -172.00 -85.00   0.50    0.22    -- -100.00 -45.00 -30.00  174
 23  ω   -145.00 -86.00   0.50    0.22    -- -100.00 -45.00 -60.00  118
 24  ω   -137.00 -92.00   0.50    0.22    -- -100.00 -45.00   0.00   90
 25  ω   -171.00 -83.00   0.50    0.22    -- -100.00 -61.00-180.00  176
 26  ω   -170.00-142.00   0.50    0.22    -- -100.00 -45.00   0.00   56
 27  ω    -60.00 -35.00   0.50    0.22    -- -100.00  45.00   0.00   50
 28  ω    -57.00 -25.00   0.50    0.22    -- -100.00  30.00  90.00   64
 29  ω     85.00 110.00   0.50    0.22    --  101.75  61.00   0.00   50
 30  ω     88.00 163.00   0.50    0.22    --  101.75  45.00 -90.00  150
 31  ω     29.00  98.00   0.50    0.22    --  101.75 -94.00 -60.00  138
 32  ω     30.00 116.00   0.50    0.22    --  101.75 -45.00 120.00  172
 33  ω     79.00 106.00   0.50    0.22    --  101.75 -94.00-150.00   54
 34  ω     36.00  61.00   0.50    0.22    --  101.75 -94.00-150.00   50
 35  ω    146.00 172.00   0.50    0.22    --  101.75  30.00  30.00   52
 36  ω     87.00 125.00   0.50    0.22    --  101.75  30.00  30.00   76
 37  ω     43.00  94.00   0.50    0.22    --  101.75 -94.00 120.00  102
 38  ω     61.00 109.00   0.50    0.22    --  101.75 -94.00 -30.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0460748000
_diffrn_orient_matrix_UB_12      0.0558997000
_diffrn_orient_matrix_UB_13      -0.0495980000
_diffrn_orient_matrix_UB_21      -0.1066547000
_diffrn_orient_matrix_UB_22      -0.0025311000
_diffrn_orient_matrix_UB_23      0.0355783000
_diffrn_orient_matrix_UB_31      0.0484664000
_diffrn_orient_matrix_UB_32      0.0476489000
_diffrn_orient_matrix_UB_33      0.0600094000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62012
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.711
_diffrn_reflns_theta_min         3.236
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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    1.802
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.846
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.119
_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     658
_refine_ls_number_reflns         9339
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0610
_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)+(0.0731P)²+19.4677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8517
_reflns_number_total             9339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06951b2.cif
_cod_data_source_block           yww-161-ag
_cod_database_code               7131323
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Uiso/Uaniso restraints and constraints
Uanis(Ag3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 1*[Sof(Ag2A)]+1*[Sof(Ag2B)]+1*[Sof(Ag3)]=1 with esd of 0.001
 Sof(Ag1B)=1-FVAR(1)
 Sof(Ag1A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C32(H32a,H32b), C40(H40a,H40b), C24(H24a,H24b), C16(H16a,H16b), C8(H8a,H8b)
4.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C21(H21), C30(H30), C14(H14), C2(H2), C13(H13), C26(H26), C18(H18),
 C27(H27), C38(H38), C6(H6), C37(H37), C10(H10), C5(H5), C22(H22)
4.c Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C23(H23a,H23b,H23c), C7(H7a,H7b,H7c), C15(H15a,H15b,
 H15c), C39(H39a,H39b,H39c)
;
_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 2.530
_oxdiff_exptl_absorpt_empirical_full_min 0.432
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'
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 0.46871(3) 0.53689(2) 0.93412(2) 0.04579(14) Uani 1 1 d . . . . .
Ag1A Ag 0.27836(5) 0.74679(3) 0.53381(3) 0.0618(2) Uani 0.7829(17) 1 d . . P A 1
O10 O 0.3818(3) 0.50649(16) 1.09828(18) 0.0370(7) Uani 1 1 d . . . . .
F7 F 0.1405(2) 0.58296(18) 1.04396(19) 0.0570(8) Uani 1 1 d . . . . .
O11 O 0.3340(3) 0.56497(15) 0.99538(18) 0.0373(7) Uani 1 1 d . . . . .
O4 O 0.3452(3) 0.94584(17) 0.51578(19) 0.0429(8) Uani 1 1 d . . . . .
F9 F 0.2568(3) 0.63000(18) 1.1227(3) 0.0747(12) Uani 1 1 d . . . . .
O5 O 0.4016(3) 0.64103(17) 0.3592(2) 0.0480(9) Uani 1 1 d . . . . .
O2 O 0.1123(3) 0.5611(2) 0.7621(2) 0.0547(10) Uani 1 1 d . . . . .
F8 F 0.1959(3) 0.5378(2) 1.1460(2) 0.0725(11) Uani 1 1 d . . . . .
O1 O 0.3509(4) 0.5125(2) 0.5804(2) 0.0594(10) Uani 1 1 d . . . . .
O3 O -0.0619(4) 0.7687(2) 0.6623(3) 0.0685(13) Uani 1 1 d . . . . .
C46 C 0.3244(4) 0.5449(2) 1.0581(3) 0.0318(9) Uani 1 1 d . . . . .
C35 C 0.4156(4) 0.7000(2) 0.3916(3) 0.0369(10) Uani 1 1 d . . . . .
C33 C 0.3620(4) 0.8092(2) 0.4119(2) 0.0363(10) Uani 1 1 d . . . . .
C34 C 0.3405(4) 0.7494(2) 0.3780(2) 0.0364(10) Uani 1 1 d . . . . .
H34 H 0.275817 0.742936 0.346479 0.044 Uiso 1 1 calc R . . . .
C36 C 0.5121(4) 0.7079(2) 0.4407(3) 0.0350(9) Uani 1 1 d . . . . .
O7 O 0.1507(5) 0.6790(3) 0.4848(3) 0.0843(16) Uani 1 1 d . . . . .
C1 C 0.5663(4) 0.6146(2) 0.5242(3) 0.0397(10) Uani 1 1 d . . . . .
C21 C 0.1859(5) 0.8240(3) 0.7658(3) 0.0461(12) Uani 1 1 d . . . . .
H21 H 0.228979 0.860539 0.768917 0.055 Uiso 1 1 calc R . . . .
C25 C 0.1088(4) 0.8766(2) 0.5928(3) 0.0404(11) Uani 1 1 d . . . . .
C11 C 0.2231(4) 0.5685(2) 0.7722(3) 0.0416(11) Uani 1 1 d . . . . .
C29 C 0.2549(4) 0.9108(2) 0.5244(3) 0.0377(10) Uani 1 1 d . . . . .
C12 C 0.2636(4) 0.6170(2) 0.8216(3) 0.0409(11) Uani 1 1 d . . . . .
C20 C 0.0925(4) 0.8220(2) 0.7148(3) 0.0414(11) Uani 1 1 d . . . . .
C30 C 0.2015(4) 0.9137(2) 0.5873(3) 0.0393(10) Uani 1 1 d . . . . .
H30 H 0.227841 0.940695 0.626244 0.047 Uiso 1 1 calc R . . . .
C14 C 0.4477(4) 0.5893(2) 0.8011(3) 0.0410(11) Uani 1 1 d . . . . .
H14 H 0.522539 0.596382 0.811253 0.049 Uiso 1 1 calc R . . . .
C2 C 0.4686(4) 0.5816(3) 0.5203(3) 0.0425(11) Uani 1 1 d . . . . .
H2 H 0.418960 0.583509 0.477169 0.051 Uiso 1 1 calc R . . . .
C9 C 0.4075(4) 0.5415(2) 0.7515(3) 0.0403(11) Uani 1 1 d . . . . .
C28 C 0.2158(4) 0.8702(2) 0.4651(3) 0.0385(10) Uani 1 1 d . . . . .
C13 C 0.3757(4) 0.6259(2) 0.8348(3) 0.0414(11) Uani 1 1 d . . . . .
H13 H 0.403340 0.657760 0.867701 0.050 Uiso 1 1 calc R . . . .
C26 C 0.0689(5) 0.8378(2) 0.5336(3) 0.0465(12) Uani 1 1 d . . . . .
H26 H 0.006431 0.813447 0.535831 0.056 Uiso 1 1 calc R . . . .
C45 C 0.2279(4) 0.5734(2) 1.0932(3) 0.0411(11) Uani 1 1 d . . . . .
C18 C 0.0609(4) 0.7147(3) 0.7579(3) 0.0461(12) Uani 1 1 d . . . . .
H18 H 0.018379 0.677968 0.754436 0.055 Uiso 1 1 calc R . . . .
C27 C 0.1227(4) 0.8352(2) 0.4708(3) 0.0433(11) Uani 1 1 d . . . . .
H27 H 0.094866 0.809027 0.431408 0.052 Uiso 1 1 calc R . . . .
C17 C 0.1549(4) 0.7179(3) 0.8088(3) 0.0420(11) Uani 1 1 d . . . . .
C38 C 0.4567(5) 0.8173(2) 0.4596(3) 0.0455(12) Uani 1 1 d . . . . .
H38 H 0.471651 0.856510 0.482706 0.055 Uiso 1 1 calc R . . . .
F4 F 0.5441(6) 0.7716(4) 0.7934(3) 0.144(3) Uani 1 1 d . . . . .
C4 C 0.5167(5) 0.5415(2) 0.6454(3) 0.0428(11) Uani 1 1 d . . . . .
C32 C 0.2780(5) 0.8624(2) 0.3988(3) 0.0425(11) Uani 1 1 d . . . . .
H32A H 0.314557 0.902143 0.390025 0.051 Uiso 1 1 calc R . . . .
H32B H 0.226977 0.852837 0.354898 0.051 Uiso 1 1 calc R . . . .
C40 C 0.5921(4) 0.6537(3) 0.4588(3) 0.0443(11) Uani 1 1 d . . . . .
H40A H 0.590637 0.626211 0.415686 0.053 Uiso 1 1 calc R . . . .
H40B H 0.665343 0.671030 0.469709 0.053 Uiso 1 1 calc R . . . .
C6 C 0.6393(4) 0.6102(3) 0.5886(3) 0.0513(13) Uani 1 1 d . . . . .
H6 H 0.705841 0.631512 0.591922 0.062 Uiso 1 1 calc R . . . .
C37 C 0.5305(4) 0.7672(3) 0.4738(3) 0.0452(11) Uani 1 1 d . . . . .
H37 H 0.594067 0.773703 0.506409 0.054 Uiso 1 1 calc R . . . .
C10 C 0.2958(5) 0.5309(2) 0.7379(3) 0.0417(11) Uani 1 1 d . . . . .
H10 H 0.268808 0.498571 0.705516 0.050 Uiso 1 1 calc R . . . .
O9 O 0.3934(5) 0.7911(3) 0.6239(4) 0.106(2) Uani 1 1 d . . . . .
C24 C 0.0585(5) 0.8783(2) 0.6643(3) 0.0483(12) Uani 1 1 d . . . . .
H24A H -0.020500 0.878476 0.652588 0.058 Uiso 1 1 calc R . . . .
H24B H 0.079849 0.917535 0.690551 0.058 Uiso 1 1 calc R . . . .
C3 C 0.4444(4) 0.5456(2) 0.5799(3) 0.0409(11) Uani 1 1 d . . . . .
C19 C 0.0301(4) 0.7674(3) 0.7115(3) 0.0463(12) Uani 1 1 d . . . . .
F5 F 0.5357(6) 0.8511(3) 0.7251(5) 0.150(3) Uani 1 1 d . . . . .
C5 C 0.6144(5) 0.5741(3) 0.6486(3) 0.0518(13) Uani 1 1 d . . . . .
H5 H 0.664379 0.571937 0.691575 0.062 Uiso 1 1 calc R . . . .
C22 C 0.2172(5) 0.7728(3) 0.8128(3) 0.0494(12) Uani 1 1 d . . . . .
H22 H 0.280134 0.775672 0.846866 0.059 Uiso 1 1 calc R . . . .
C31 C 0.3965(5) 0.9803(3) 0.5791(3) 0.0468(12) Uani 1 1 d . . . . .
H31A H 0.463273 0.998979 0.567524 0.070 Uiso 1 1 calc GR . . . .
H31B H 0.412201 0.951627 0.620309 0.070 Uiso 1 1 calc GR . . . .
H31C H 0.348349 1.013345 0.591732 0.070 Uiso 1 1 calc GR . . . .
C16 C 0.1879(5) 0.6602(3) 0.8580(3) 0.0503(13) Uani 1 1 d . . . . .
H16A H 0.224358 0.674464 0.905757 0.060 Uiso 1 1 calc R . . . .
H16B H 0.123108 0.636590 0.866602 0.060 Uiso 1 1 calc R . . . .
C8 C 0.4865(5) 0.5042(3) 0.7112(3) 0.0463(12) Uani 1 1 d . . . . .
H8A H 0.453526 0.463903 0.694176 0.056 Uiso 1 1 calc R . . . .
H8B H 0.552045 0.494943 0.745153 0.056 Uiso 1 1 calc R . . . .
O8 O 0.3970(6) 0.7128(3) 0.7036(3) 0.100(2) Uani 1 1 d . . . . .
C43 C 0.4335(5) 0.7606(3) 0.6773(3) 0.0505(13) Uani 1 1 d . . . . .
F6 F 0.6242(5) 0.7730(4) 0.7008(5) 0.160(3) Uani 1 1 d . . . . .
C44 C 0.5321(6) 0.7899(4) 0.7256(4) 0.0710(19) Uani 1 1 d . . . . .
C42 C 0.0917(6) 0.6511(3) 0.5211(4) 0.0622(16) Uani 1 1 d . . . . .
C23 C -0.1335(5) 0.7158(3) 0.6595(5) 0.075(2) Uani 1 1 d . . . . .
H23A H -0.102060 0.680500 0.636076 0.112 Uiso 1 1 calc GR . . . .
H23B H -0.202297 0.726919 0.631553 0.112 Uiso 1 1 calc GR . . . .
H23C H -0.144656 0.704018 0.709101 0.112 Uiso 1 1 calc GR . . . .
C7 C 0.2724(6) 0.5180(4) 0.5157(4) 0.0689(18) Uani 1 1 d . . . . .
H7A H 0.304148 0.503559 0.473104 0.103 Uiso 1 1 calc GR . . . .
H7B H 0.250639 0.561780 0.508835 0.103 Uiso 1 1 calc GR . . . .
H7C H 0.209726 0.492358 0.521676 0.103 Uiso 1 1 calc GR . . . .
C15 C 0.0682(6) 0.5138(4) 0.7099(4) 0.077(2) Uani 1 1 d . . . . .
H15A H 0.090982 0.522558 0.662296 0.116 Uiso 1 1 calc GR . . . .
H15B H -0.010141 0.514708 0.705601 0.116 Uiso 1 1 calc GR . . . .
H15C H 0.094083 0.472447 0.726646 0.116 Uiso 1 1 calc GR . . . .
C39 C 0.3029(6) 0.6297(3) 0.3118(4) 0.071(2) Uani 1 1 d . . . . .
H39A H 0.296655 0.659469 0.271294 0.107 Uiso 1 1 calc GR . . . .
H39B H 0.242125 0.635033 0.339352 0.107 Uiso 1 1 calc GR . . . .
H39C H 0.302988 0.587006 0.292779 0.107 Uiso 1 1 calc GR . . . .
F1 F -0.0647(10) 0.5880(7) 0.5140(5) 0.252(7) Uani 1 1 d . . . . .
F2 F -0.0797(7) 0.6679(7) 0.4591(7) 0.233(6) Uani 1 1 d . . . . .
F3 F 0.0051(8) 0.5956(6) 0.4192(6) 0.222(6) Uani 1 1 d . . . . .
Ag2A Ag 0.23622(7) 0.67428(5) 0.66348(4) 0.0626(3) Uani 0.705(3) 1 d . . P B 1
O6 O 0.0971(5) 0.6413(3) 0.5886(3) 0.0949(18) Uani 1 1 d . . . . .
C41 C -0.0103(10) 0.6231(6) 0.4767(6) 0.107(3) Uani 1 1 d . . . . .
Ag1B Ag 0.2114(2) 0.75289(12) 0.62298(18) 0.0754(9) Uani 0.2171(17) 1 d . . P A
2
Ag2B Ag 0.3579(2) 0.67304(15) 0.55333(15) 0.0649(10) Uani 0.1802(19) 1 d . . P C
2
Ag3 Ag 0.3069(10) 0.6407(4) 0.6301(6) 0.148(7) Uani 0.114(3) 1 d . U P B 3
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_
_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
O10 Ag1 Ag1 81.73(9) 3_667 3_667 ?
O11 Ag1 Ag1 82.06(8) . 3_667 ?
O11 Ag1 O10 163.78(12) . 3_667 ?
O7 Ag1A O9 156.0(2) . . ?
C46 O10 Ag1 122.9(3) . 3_667 ?
C46 O11 Ag1 123.1(3) . . ?
C29 O4 C31 117.6(4) . . ?
C35 O5 C39 117.5(4) . . ?
C11 O2 C15 117.2(5) . . ?
C3 O1 C7 116.3(5) . . ?
C19 O3 C23 118.3(5) . . ?
O10 C46 C45 114.9(4) . . ?
O11 C46 O10 130.2(4) . . ?
O11 C46 C45 114.9(4) . . ?
O5 C35 C34 123.5(5) . . ?
O5 C35 C36 115.3(4) . . ?
C34 C35 C36 121.2(4) . . ?
C34 C33 C32 119.9(5) . . ?
C38 C33 C34 118.9(4) . . ?
C38 C33 C32 121.0(4) . . ?
C35 C34 C33 120.2(5) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35 C36 C40 121.8(4) . . ?
C37 C36 C35 117.2(4) . . ?
C37 C36 C40 121.0(5) . . ?
C42 O7 Ag1A 122.9(5) . . ?
C2 C1 C40 120.1(5) . . ?
C6 C1 C2 118.5(5) . . ?
C6 C1 C40 121.4(5) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C30 C25 C24 118.7(5) . . ?
C26 C25 C30 118.8(5) . . ?
C26 C25 C24 122.4(5) . . ?
O2 C11 C12 115.8(5) . . ?
O2 C11 C10 124.4(5) . . ?
C10 C11 C12 119.8(5) . . ?
O4 C29 C30 123.6(4) . . ?
O4 C29 C28 116.3(4) . . ?
C30 C29 C28 120.1(5) . . ?
C11 C12 C16 121.6(5) . . ?
C13 C12 C11 118.2(5) . . ?
C13 C12 C16 120.2(5) . . ?
C21 C20 C24 121.4(5) . . ?
C19 C20 C21 117.9(5) . . ?
C19 C20 C24 120.7(5) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 120.9(5) . . ?
C29 C30 H30 119.5 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C9 119.5(5) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
C14 C9 C8 119.1(5) . . ?
C10 C9 C14 119.4(5) . . ?
C10 C9 C8 121.4(5) . . ?
C29 C28 C32 120.8(5) . . ?
C27 C28 C29 118.1(5) . . ?
C27 C28 C32 121.0(5) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.4(5) . . ?
C14 C13 H13 118.8 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
F7 C45 F9 106.7(4) . . ?
F7 C45 C46 112.7(4) . . ?
F9 C45 C46 109.2(4) . . ?
F8 C45 F7 106.4(4) . . ?
F8 C45 F9 107.5(5) . . ?
F8 C45 C46 113.8(4) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C28 C27 C26 122.1(5) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C18 C17 C16 119.2(5) . . ?
C22 C17 C18 119.1(5) . . ?
C22 C17 C16 121.7(5) . . ?
C33 C38 H38 119.8 . . ?
C33 C38 C37 120.4(5) . . ?
C37 C38 H38 119.8 . . ?
C3 C4 C8 120.6(5) . . ?
C5 C4 C3 117.7(5) . . ?
C5 C4 C8 121.6(5) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C28 C32 C33 111.1(4) . . ?
C28 C32 H32A 109.4 . . ?
C28 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C36 C40 H40A 109.2 . . ?
C36 C40 H40B 109.2 . . ?
C1 C40 C36 112.3(4) . . ?
C1 C40 H40A 109.2 . . ?
C1 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C1 C6 H6 119.6 . . ?
C1 C6 C5 120.8(5) . . ?
C5 C6 H6 119.6 . . ?
C36 C37 C38 122.1(5) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.8(5) . . ?
C9 C10 H10 119.6 . . ?
C43 O9 Ag1A 121.5(5) . . ?
C43 O9 Ag1B 96.6(4) . . ?
C25 C24 C20 112.8(4) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C20 C24 H24A 109.0 . . ?
C20 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O1 C3 C2 123.9(5) . . ?
O1 C3 C4 114.6(5) . . ?
C2 C3 C4 121.5(5) . . ?
O3 C19 C20 115.4(5) . . ?
O3 C19 C18 123.3(5) . . ?
C20 C19 C18 121.2(5) . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C21 C22 H22 119.9 . . ?
C17 C22 C21 120.1(5) . . ?
C17 C22 H22 119.9 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C16 C17 110.6(4) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C9 C8 C4 110.7(4) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C43 O8 Ag2A 122.7(5) . . ?
C43 O8 Ag3 120.4(5) . . ?
O9 C43 O8 127.7(7) . . ?
O9 C43 C44 117.2(6) . . ?
O8 C43 C44 114.3(5) . . ?
F4 C44 F5 107.8(8) . . ?
F4 C44 C43 114.4(6) . . ?
F4 C44 F6 104.5(8) . . ?
F5 C44 C43 115.0(6) . . ?
F5 C44 F6 103.5(8) . . ?
F6 C44 C43 110.5(7) . . ?
O7 C42 O6 132.1(7) . . ?
O7 C42 C41 114.7(7) . . ?
O6 C42 C41 113.3(7) . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C39 H39A 109.5 . . ?
O5 C39 H39B 109.5 . . ?
O5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O6 Ag2A O8 160.7(2) . . ?
C42 O6 Ag2A 120.4(5) . . ?
F1 C41 C42 113.9(9) . . ?
F1 C41 F2 100.2(13) . . ?
F2 C41 C42 109.2(11) . . ?
F3 C41 C42 115.1(11) . . ?
F3 C41 F1 109.6(13) . . ?
F3 C41 F2 107.7(11) . . ?
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 2.8685(7) 3_667 ?
Ag1 O10 2.205(3) 3_667 ?
Ag1 O11 2.197(3) . ?
Ag1A O7 2.220(6) . ?
Ag1A O9 2.225(7) . ?
O10 C46 1.244(5) . ?
F7 C45 1.324(6) . ?
O11 C46 1.234(6) . ?
O4 C29 1.360(6) . ?
O4 C31 1.433(6) . ?
F9 C45 1.332(6) . ?
O5 C35 1.371(6) . ?
O5 C39 1.417(8) . ?
O2 C11 1.364(7) . ?
O2 C15 1.428(9) . ?
F8 C45 1.316(6) . ?
O1 C3 1.348(6) . ?
O1 C7 1.426(8) . ?
O3 C19 1.351(7) . ?
O3 C23 1.415(8) . ?
C46 C45 1.541(7) . ?
C35 C34 1.390(7) . ?
C35 C36 1.402(7) . ?
C33 C34 1.405(6) . ?
C33 C38 1.372(7) . ?
C33 C32 1.521(7) . ?
C34 H34 0.9300 . ?
C36 C40 1.512(7) . ?
C36 C37 1.386(7) . ?
O7 C42 1.196(9) . ?
C1 C2 1.384(8) . ?
C1 C40 1.511(7) . ?
C1 C6 1.383(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.382(8) . ?
C21 C22 1.393(8) . ?
C25 C30 1.397(8) . ?
C25 C26 1.387(8) . ?
C25 C24 1.509(7) . ?
C11 C12 1.405(8) . ?
C11 C10 1.399(7) . ?
C29 C30 1.393(7) . ?
C29 C28 1.409(7) . ?
C12 C13 1.386(8) . ?
C12 C16 1.512(7) . ?
C20 C24 1.520(7) . ?
C20 C19 1.376(8) . ?
C30 H30 0.9300 . ?
C14 H14 0.9300 . ?
C14 C9 1.395(8) . ?
C14 C13 1.377(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(7) . ?
C9 C10 1.386(8) . ?
C9 C8 1.511(7) . ?
C28 C27 1.378(8) . ?
C28 C32 1.517(7) . ?
C13 H13 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.393(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.387(8) . ?
C18 C19 1.411(8) . ?
C27 H27 0.9300 . ?
C17 C22 1.381(8) . ?
C17 C16 1.528(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.392(8) . ?
F4 C44 1.278(9) . ?
C4 C3 1.392(8) . ?
C4 C5 1.381(8) . ?
C4 C8 1.515(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.392(8) . ?
C37 H37 0.9300 . ?
C10 H10 0.9300 . ?
O9 C43 1.212(7) . ?
O9 Ag1B 2.382(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
F5 C44 1.283(10) . ?
C5 H5 0.9300 . ?
C22 H22 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O8 C43 1.221(8) . ?
O8 Ag2A 2.177(6) . ?
O8 Ag3 2.216(9) . ?
C43 C44 1.533(10) . ?
F6 C44 1.323(10) . ?
C42 O6 1.235(8) . ?
C42 C41 1.522(12) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
F1 C41 1.253(13) . ?
F2 C41 1.283(15) . ?
F3 C41 1.227(14) . ?
Ag2A O6 2.161(6) . ?
