#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:58:29 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/07/1570786.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_1570786
loop_
_publ_author_name
'Sievers, Robin'
'Reimann, Marc'
'Kub, Nico G.'
'Rupf, Susanne M.'
'Kaupp, Martin'
'Malischewski, Moritz'
_publ_section_title
;
 Synthesis and structural characterization of stable coinage metal (Cu,
 Ag, Au) cyclopentadienyl complexes.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2990
_journal_page_last               2995
_journal_paper_doi               10.1039/d3sc06299f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C22 H27 Ag F15 P'
_chemical_formula_sum            'C22 H27 Ag F15 P'
_chemical_formula_weight         715.27
_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             2023-11-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.169(3)
_cell_angle_beta                 90.230(3)
_cell_angle_gamma                116.097(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4791(8)
_cell_length_b                   10.7301(9)
_cell_length_c                   14.7059(13)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    105
_cell_measurement_theta_max      28.373
_cell_measurement_theta_min      2.393
_cell_volume                     1343.2(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.437
_diffrn_reflns_theta_min         2.393
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1276 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.8419.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0403
_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)+(0.0672P)²+1.4803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6361
_reflns_number_total             6637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06299f3.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 1570785--1570787.cif.'
_cod_database_code               1570786
_shelx_shelxl_version_number     2016/6
_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   0.913
_shelx_estimated_absorpt_t_min   0.913
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.75295
 0.24705
2.a Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C22(H22A,H22B,
 H22C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.61373(4) 0.42914(3) 0.77377(2) 0.02221(8) Uani 1 1 d . . . . .
P1 P 0.69699(11) 0.67131(10) 0.76260(7) 0.01806(18) Uani 1 1 d . . . . .
F12 F 1.0184(3) 0.2377(3) 0.8469(2) 0.0420(7) Uani 1 1 d . . . . .
F11 F 1.0775(3) 0.4300(3) 0.7774(3) 0.0455(7) Uani 1 1 d . . . . .
F2 F 0.3142(3) 0.1756(3) 0.8370(2) 0.0413(7) Uani 1 1 d . . . . .
F10 F 1.0539(4) 0.2496(4) 0.7026(3) 0.0521(9) Uani 1 1 d . . . . .
F15 F 0.7423(4) 0.1562(3) 0.9701(2) 0.0375(6) Uani 1 1 d . . . . .
F4 F 0.3246(4) 0.1593(5) 0.6538(3) 0.0560(10) Uani 1 1 d . . . . .
F13 F 0.6494(4) 0.3069(4) 0.96336(18) 0.0408(7) Uani 1 1 d . . . . .
F3 F 0.3230(3) -0.0063(3) 0.7820(3) 0.0469(8) Uani 1 1 d . . . . .
F5 F 0.4950(4) 0.2865(4) 0.5625(2) 0.0461(8) Uani 1 1 d . . . . .
F6 F 0.4285(5) 0.0677(4) 0.5614(2) 0.0559(10) Uani 1 1 d . . . . .
F14 F 0.8925(4) 0.3691(3) 0.9382(2) 0.0402(7) Uani 1 1 d . . . . .
F1 F 0.4291(4) 0.0749(4) 0.9114(2) 0.0552(10) Uani 1 1 d . . . . .
F7 F 0.8572(4) 0.1435(4) 0.5605(2) 0.0457(8) Uani 1 1 d . . . . .
F8 F 0.7269(5) 0.2452(6) 0.5100(2) 0.0650(12) Uani 1 1 d . . . . .
F9 F 0.9517(4) 0.3651(4) 0.5741(3) 0.0520(9) Uani 1 1 d . . . . .
C21 C 0.5654(5) 0.8490(5) 0.6908(3) 0.0317(9) Uani 1 1 d . . . . .
H21A H 0.632167 0.918207 0.733208 0.048 Uiso 1 1 calc R U . . .
H21B H 0.471508 0.860196 0.680658 0.048 Uiso 1 1 calc R U . . .
H21C H 0.619660 0.859235 0.634293 0.048 Uiso 1 1 calc R U . . .
C3 C 0.8196(4) 0.2524(4) 0.7551(3) 0.0202(7) Uani 1 1 d . . . . .
C13 C 0.5220(4) 0.7042(4) 0.7295(3) 0.0231(7) Uani 1 1 d . . . . .
C1 C 0.5616(4) 0.1985(4) 0.7815(3) 0.0199(7) Uani 1 1 d . . . . .
C4 C 0.7119(4) 0.2353(4) 0.8239(3) 0.0199(7) Uani 1 1 d . . . . .
C12 C 0.7824(5) 0.7537(5) 0.8777(3) 0.0260(8) Uani 1 1 d . . . . .
C00O C 0.5845(5) 0.1993(4) 0.6855(3) 0.0203(7) Uani 1 1 d . . . . .
C2 C 0.7428(5) 0.2319(4) 0.6700(3) 0.0228(7) Uani 1 1 d . . . . .
C15 C 0.7729(6) 0.6889(6) 0.5776(3) 0.0382(11) Uani 1 1 d . . . . .
H15A H 0.710035 0.590241 0.578044 0.057 Uiso 1 1 calc R U . . .
H15B H 0.851864 0.712580 0.531578 0.057 Uiso 1 1 calc R U . . .
H15C H 0.707204 0.734070 0.564972 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8521(5) 0.7368(5) 0.6708(3) 0.0257(8) Uani 1 1 d . . . . .
C8 C 0.8189(6) 0.2470(5) 0.5787(3) 0.0350(10) Uani 1 1 d . . . . .
C9 C 0.9915(5) 0.2927(5) 0.7710(4) 0.0320(8) Uani 1 1 d . . . . .
C18 C 0.8012(7) 0.9027(5) 0.8891(4) 0.0393(11) Uani 1 1 d . . . . .
H18A H 0.868859 0.960294 0.842382 0.059 Uiso 1 1 calc R U . . .
H18B H 0.846429 0.938076 0.947625 0.059 Uiso 1 1 calc R U . . .
H18C H 0.700222 0.902687 0.884267 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4204(5) 0.5920(5) 0.6602(3) 0.0285(9) Uani 1 1 d . . . . .
H22A H 0.478992 0.602010 0.605427 0.043 Uiso 1 1 calc R U . . .
H22B H 0.327014 0.602479 0.646723 0.043 Uiso 1 1 calc R U . . .
H22C H 0.391934 0.501737 0.685449 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9626(6) 0.6662(6) 0.6825(4) 0.0400(11) Uani 1 1 d . . . . .
H16A H 1.016624 0.693274 0.739851 0.060 Uiso 1 1 calc R U . . .
H16B H 1.037881 0.694375 0.634148 0.060 Uiso 1 1 calc R U . . .
H16C H 0.901926 0.567249 0.680769 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7495(6) 0.2654(5) 0.9232(3) 0.0281(8) Uani 1 1 d . . . . .
C7 C 0.4589(6) 0.1753(5) 0.6150(3) 0.0337(10) Uani 1 1 d . . . . .
C6 C 0.4074(5) 0.1122(5) 0.8278(3) 0.0298(9) Uani 1 1 d . . . . .
C17 C 0.6761(6) 0.6609(5) 0.9526(3) 0.0321(9) Uani 1 1 d . . . . .
H17A H 0.574502 0.659947 0.948392 0.048 Uiso 1 1 calc R U . . .
H17B H 0.721858 0.696596 1.010996 0.048 Uiso 1 1 calc R U . . .
H17C H 0.665354 0.568245 0.945244 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9505(5) 0.8947(6) 0.6714(4) 0.0398(12) Uani 1 1 d . . . . .
H14A H 0.882338 0.939078 0.665687 0.060 Uiso 1 1 calc R U . . .
H14B H 1.022408 0.921004 0.621390 0.060 Uiso 1 1 calc R U . . .
H14C H 1.008304 0.922863 0.727511 0.060 Uiso 1 1 calc R U . . .
C19 C 0.9433(6) 0.7546(6) 0.8929(4) 0.0396(11) Uani 1 1 d . . . . .
H19A H 0.933267 0.661974 0.886370 0.059 Uiso 1 1 calc R U . . .
H19B H 0.980841 0.788548 0.952992 0.059 Uiso 1 1 calc R U . . .
H19C H 1.016419 0.813772 0.848876 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4175(5) 0.6838(5) 0.8136(3) 0.0319(9) Uani 1 1 d . . . . .
H20A H 0.398862 0.598036 0.842737 0.048 Uiso 1 1 calc R U . . .
H20B H 0.319060 0.681336 0.795031 0.048 Uiso 1 1 calc R U . . .
H20C H 0.469415 0.759370 0.855459 0.048 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
P1 Ag1 C00O 145.30(9) . . ?
C1 Ag1 P1 173.54(9) . . ?
C1 Ag1 C00O 32.09(12) . . ?
C13 P1 Ag1 108.99(12) . . ?
C13 P1 C12 111.32(19) . . ?
C12 P1 Ag1 108.14(14) . . ?
C11 P1 Ag1 106.85(14) . . ?
C11 P1 C13 110.35(18) . . ?
C11 P1 C12 111.0(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
C4 C3 C2 109.1(3) . . ?
C4 C3 C9 124.4(4) . . ?
C2 C3 C9 126.5(4) . . ?
C21 C13 P1 114.5(3) . . ?
C21 C13 C22 110.0(4) . . ?
C21 C13 C20 108.4(3) . . ?
C22 C13 P1 108.5(3) . . ?
C20 C13 P1 109.2(3) . . ?
C20 C13 C22 106.0(3) . . ?
C4 C1 Ag1 90.5(2) . . ?
C4 C1 C6 123.2(4) . . ?
C00O C1 Ag1 88.9(3) . . ?
C00O C1 C4 107.0(3) . . ?
C00O C1 C6 124.0(4) . . ?
C6 C1 Ag1 112.0(2) . . ?
C3 C4 C1 107.6(3) . . ?
C3 C4 C10 126.1(4) . . ?
C1 C4 C10 126.0(4) . . ?
C18 C12 P1 113.9(3) . . ?
C17 C12 P1 108.3(3) . . ?
C17 C12 C18 109.9(4) . . ?
C17 C12 C19 105.6(4) . . ?
C19 C12 P1 110.2(3) . . ?
C19 C12 C18 108.5(4) . . ?
C1 C00O Ag1 59.0(2) . . ?
C1 C00O C7 124.6(4) . . ?
C2 C00O Ag1 100.6(3) . . ?
C2 C00O C1 108.1(3) . . ?
C2 C00O C7 127.2(4) . . ?
C7 C00O Ag1 103.8(3) . . ?
C3 C2 C8 125.8(4) . . ?
C00O C2 C3 108.2(3) . . ?
C00O C2 C8 126.0(4) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
C15 C11 P1 109.2(3) . . ?
C15 C11 C16 105.7(4) . . ?
C16 C11 P1 108.8(3) . . ?
C14 C11 P1 113.9(3) . . ?
C14 C11 C15 109.9(4) . . ?
C14 C11 C16 109.1(4) . . ?
F7 C8 C2 112.4(4) . . ?
F8 C8 F7 104.7(4) . . ?
F8 C8 F9 108.0(4) . . ?
F8 C8 C2 113.4(4) . . ?
F9 C8 F7 106.8(4) . . ?
F9 C8 C2 111.2(4) . . ?
F12 C9 F10 105.9(3) . . ?
F12 C9 C3 112.9(4) . . ?
F11 C9 F12 106.8(4) . . ?
F11 C9 F10 106.3(4) . . ?
F11 C9 C3 112.6(3) . . ?
F10 C9 C3 111.8(4) . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F15 C10 F13 106.8(4) . . ?
F15 C10 F14 106.8(3) . . ?
F15 C10 C4 113.5(4) . . ?
F13 C10 C4 111.2(3) . . ?
F14 C10 F13 104.9(4) . . ?
F14 C10 C4 113.0(4) . . ?
F4 C7 C00O 111.3(4) . . ?
F5 C7 F4 102.8(4) . . ?
F5 C7 C00O 111.9(4) . . ?
F6 C7 F4 108.3(5) . . ?
F6 C7 F5 107.9(4) . . ?
F6 C7 C00O 114.0(4) . . ?
F2 C6 F3 106.3(4) . . ?
F2 C6 C1 114.4(4) . . ?
F3 C6 C1 111.5(4) . . ?
F1 C6 F2 106.4(4) . . ?
F1 C6 F3 106.2(4) . . ?
F1 C6 C1 111.7(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 P1 2.3667(10) . ?
Ag1 C1 2.304(4) . ?
Ag1 C00O 2.688(4) . ?
P1 C13 1.904(4) . ?
P1 C12 1.911(5) . ?
P1 C11 1.894(4) . ?
F12 C9 1.340(6) . ?
F11 C9 1.336(5) . ?
F2 C6 1.338(5) . ?
F10 C9 1.348(6) . ?
F15 C10 1.337(5) . ?
F4 C7 1.337(6) . ?
F13 C10 1.351(5) . ?
F3 C6 1.345(6) . ?
F5 C7 1.336(6) . ?
F6 C7 1.319(6) . ?
F14 C10 1.339(6) . ?
F1 C6 1.337(6) . ?
F7 C8 1.338(6) . ?
F8 C8 1.326(6) . ?
F9 C8 1.338(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C13 1.534(6) . ?
C3 C4 1.394(5) . ?
C3 C2 1.412(5) . ?
C3 C9 1.508(5) . ?
C13 C22 1.543(6) . ?
C13 C20 1.542(6) . ?
C1 C4 1.439(5) . ?
C1 C00O 1.428(5) . ?
C1 C6 1.509(5) . ?
C4 C10 1.501(6) . ?
C12 C18 1.537(6) . ?
C12 C17 1.534(6) . ?
C12 C19 1.537(6) . ?
C00O C2 1.402(5) . ?
C00O C7 1.509(6) . ?
C2 C8 1.502(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C11 1.534(6) . ?
C11 C16 1.549(6) . ?
C11 C14 1.533(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 P1 C11 C15 72.3(3) . . . . ?
Ag1 P1 C11 C16 -42.5(4) . . . . ?
Ag1 P1 C11 C14 -164.5(3) . . . . ?
Ag1 C1 C4 C3 -91.1(3) . . . . ?
Ag1 C1 C4 C10 82.7(4) . . . . ?
Ag1 C1 C00O C2 91.7(3) . . . . ?
Ag1 C1 C00O C7 -85.6(4) . . . . ?
Ag1 C1 C6 F2 14.4(5) . . . . ?
Ag1 C1 C6 F3 135.0(3) . . . . ?
Ag1 C1 C6 F1 -106.5(4) . . . . ?
Ag1 C00O C2 C3 60.3(3) . . . . ?
Ag1 C00O C2 C8 -117.9(4) . . . . ?
Ag1 C00O C7 F4 -58.9(4) . . . . ?
Ag1 C00O C7 F5 55.4(4) . . . . ?
Ag1 C00O C7 F6 178.2(4) . . . . ?
C3 C4 C10 F15 -90.9(5) . . . . ?
C3 C4 C10 F13 148.6(4) . . . . ?
C3 C4 C10 F14 31.0(6) . . . . ?
C3 C2 C8 F7 72.4(6) . . . . ?
C3 C2 C8 F8 -169.1(5) . . . . ?
C3 C2 C8 F9 -47.2(6) . . . . ?
C13 P1 C11 C15 -46.0(4) . . . . ?
C13 P1 C11 C16 -160.9(3) . . . . ?
C13 P1 C11 C14 77.2(3) . . . . ?
C1 C4 C10 F15 96.5(5) . . . . ?
C1 C4 C10 F13 -24.0(6) . . . . ?
C1 C4 C10 F14 -141.6(4) . . . . ?
C1 C00O C2 C3 -0.4(5) . . . . ?
C1 C00O C2 C8 -178.5(4) . . . . ?
C1 C00O C7 F4 2.7(7) . . . . ?
C1 C00O C7 F5 117.1(5) . . . . ?
C1 C00O C7 F6 -120.2(5) . . . . ?
C4 C3 C2 C00O -1.0(5) . . . . ?
C4 C3 C2 C8 177.2(4) . . . . ?
C4 C3 C9 F12 35.8(6) . . . . ?
C4 C3 C9 F11 -85.2(6) . . . . ?
C4 C3 C9 F10 155.2(4) . . . . ?
C4 C1 C00O Ag1 -90.2(3) . . . . ?
C4 C1 C00O C2 1.5(5) . . . . ?
C4 C1 C00O C7 -175.9(4) . . . . ?
C4 C1 C6 F2 120.4(4) . . . . ?
C4 C1 C6 F3 -119.0(4) . . . . ?
C4 C1 C6 F1 -0.4(6) . . . . ?
C12 P1 C11 C15 -170.0(3) . . . . ?
C12 P1 C11 C16 75.2(4) . . . . ?
C12 P1 C11 C14 -46.7(4) . . . . ?
C00O C1 C4 C3 -2.1(4) . . . . ?
C00O C1 C4 C10 171.7(4) . . . . ?
C00O C1 C6 F2 -89.9(5) . . . . ?
C00O C1 C6 F3 30.6(6) . . . . ?
C00O C1 C6 F1 149.2(4) . . . . ?
C00O C2 C8 F7 -109.8(5) . . . . ?
C00O C2 C8 F8 8.7(7) . . . . ?
C00O C2 C8 F9 130.6(5) . . . . ?
C2 C3 C4 C1 1.9(4) . . . . ?
C2 C3 C4 C10 -171.9(4) . . . . ?
C2 C3 C9 F12 -147.1(4) . . . . ?
C2 C3 C9 F11 91.9(6) . . . . ?
C2 C3 C9 F10 -27.8(6) . . . . ?
C2 C00O C7 F4 -174.1(4) . . . . ?
C2 C00O C7 F5 -59.8(6) . . . . ?
C2 C00O C7 F6 63.0(6) . . . . ?
C9 C3 C4 C1 179.4(4) . . . . ?
C9 C3 C4 C10 5.7(6) . . . . ?
C9 C3 C2 C00O -178.4(4) . . . . ?
C9 C3 C2 C8 -0.2(7) . . . . ?
C7 C00O C2 C3 176.9(4) . . . . ?
C7 C00O C2 C8 -1.3(7) . . . . ?
C6 C1 C4 C3 151.9(4) . . . . ?
C6 C1 C4 C10 -34.3(6) . . . . ?
C6 C1 C00O Ag1 116.1(4) . . . . ?
C6 C1 C00O C2 -152.2(4) . . . . ?
C6 C1 C00O C7 30.4(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.75295
2 0.24705
