#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:58:29 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/07/1570787.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_1570787
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 Au F15 P'
_chemical_formula_sum            'C22 H27 Au F15 P'
_chemical_formula_weight         804.37
_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     iterative
_audit_creation_date             2023-11-18
_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                112.2220(10)
_cell_angle_beta                 102.5950(10)
_cell_angle_gamma                104.5520(10)
_cell_formula_units_Z            4
_cell_length_a                   10.7338(3)
_cell_length_b                   17.1617(6)
_cell_length_c                   17.3230(6)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    105
_cell_measurement_theta_max      72.38
_cell_measurement_theta_min      4.42
_cell_volume                     2679.07(16)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      105.00
_diffrn_measured_fraction_theta_full 0.992
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10209
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.376
_diffrn_reflns_theta_min         2.941
_exptl_absorpt_coefficient_mu    11.981
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.4389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         10209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0332
_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)+(0.0510P)²+19.1958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9776
_reflns_number_total             10209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06299f3.cif
_cod_data_source_block           p-1_twin_smr
_cod_depositor_comments
'Adding full bibliography for 1570785--1570787.cif.'
_cod_original_cell_volume        2679.07(15)
_cod_database_code               1570787
_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   0.380
_shelx_estimated_absorpt_t_min   0.380
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.94546
 0.05454
2.a Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C215(H21D,H21E,
 H21F), C218(H21G,H21H,H21I), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C),
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C214(H21J,H21K,H21L), C14(H14A,H14B,
 H14C), C216(H21M,H21N,H21O), C219(H21P,H21Q,H21R), C220(H22D,H22E,H22F),
 C217(H21S,H21T,H21U), C21(H21A,H21B,H21C), C221(H22G,H22H,H22I), C222(H22J,
 H22K,H22L)
;
_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
Au1 Au 0.71560(2) 0.78575(2) 0.73855(2) 0.01217(8) Uani 1 1 d . . . . .
Au20 Au -0.23818(2) 0.30227(2) 0.75588(2) 0.01446(8) Uani 1 1 d . . . . .
P1 P 0.91805(14) 0.76442(9) 0.75977(9) 0.0123(3) Uani 1 1 d . . . . .
P201 P -0.45934(15) 0.27967(10) 0.74714(10) 0.0142(3) Uani 1 1 d . . . . .
F214 F -0.1660(4) 0.3583(3) 0.5896(3) 0.0255(8) Uani 1 1 d . . . . .
F2 F 0.4049(5) 0.8902(3) 0.6904(3) 0.0321(9) Uani 1 1 d . . . . .
F12 F 0.4172(4) 0.8182(3) 0.9727(3) 0.0304(9) Uani 1 1 d . . . . .
F13 F 0.7539(4) 0.9734(3) 0.9266(3) 0.0293(9) Uani 1 1 d . . . . .
F203 F 0.1833(4) 0.4477(3) 0.8260(3) 0.0287(9) Uani 1 1 d . . . . .
F212 F -0.1142(5) 0.2265(3) 0.4896(3) 0.0351(10) Uani 1 1 d . . . . .
F7 F 0.2653(4) 0.5597(3) 0.7229(3) 0.0350(10) Uani 1 1 d . . . . .
F5 F 0.4200(4) 0.5546(3) 0.6266(3) 0.0317(9) Uani 1 1 d . . . . .
F215 F -0.0174(5) 0.4582(3) 0.7171(3) 0.0307(9) Uani 1 1 d . . . . .
F213 F 0.0511(4) 0.3933(3) 0.6109(3) 0.0305(9) Uani 1 1 d . . . . .
F3 F 0.3793(5) 0.7679(3) 0.5809(3) 0.0357(10) Uani 1 1 d . . . . .
F4 F 0.4591(4) 0.6383(3) 0.5636(2) 0.0278(9) Uani 1 1 d . . . . .
F211 F 0.0081(5) 0.1487(3) 0.5058(3) 0.0335(10) Uani 1 1 d . . . . .
F15 F 0.5653(5) 0.9970(3) 0.9167(3) 0.0447(13) Uani 1 1 d . . . . .
F1 F 0.5703(5) 0.8793(4) 0.6421(3) 0.0395(11) Uani 1 1 d . . . . .
F10 F 0.5771(5) 0.7635(4) 0.9745(3) 0.0409(11) Uani 1 1 d . . . . .
F6 F 0.2587(4) 0.5925(3) 0.5725(3) 0.0327(10) Uani 1 1 d . . . . .
F201 F 0.0264(4) 0.4716(3) 0.8803(3) 0.0399(11) Uani 1 1 d . . . . .
F14 F 0.6537(5) 0.9874(3) 0.8149(3) 0.0406(11) Uani 1 1 d . . . . .
F9 F 0.3262(5) 0.6425(3) 0.8626(3) 0.0372(10) Uani 1 1 d . . . . .
F204 F -0.0574(5) 0.2722(3) 0.9064(3) 0.0356(10) Uani 1 1 d . . . . .
F206 F 0.0937(5) 0.2133(4) 0.8817(3) 0.0457(13) Uani 1 1 d . . . . .
F8 F 0.4623(5) 0.5829(3) 0.8100(3) 0.0376(10) Uani 1 1 d . . . . .
F11 F 0.6220(5) 0.9031(3) 1.0058(3) 0.0467(13) Uani 1 1 d . . . . .
F202 F 0.1394(5) 0.3963(3) 0.9153(3) 0.0389(11) Uani 1 1 d . . . . .
F210 F -0.2084(5) 0.0977(3) 0.4837(3) 0.0455(12) Uani 1 1 d . . . . .
F208 F -0.0095(5) 0.0576(3) 0.7077(4) 0.0474(13) Uani 1 1 d . . . . .
F205 F -0.1220(5) 0.1315(4) 0.8181(4) 0.0443(12) Uani 1 1 d . . . . .
F207 F -0.2166(5) 0.0239(3) 0.6268(4) 0.0541(15) Uani 1 1 d . . . . .
F209 F -0.0515(6) 0.0380(3) 0.5744(4) 0.0463(12) Uani 1 1 d . . . . .
C1 C 0.5138(6) 0.7980(4) 0.7240(4) 0.0127(11) Uani 1 1 d . . . . .
C2 C 0.4412(6) 0.7056(4) 0.7062(4) 0.0151(11) Uani 1 1 d . . . . .
C201 C -0.0224(6) 0.3214(4) 0.7682(4) 0.0157(11) Uani 1 1 d . . . . .
C5 C 0.5507(6) 0.8517(4) 0.8196(4) 0.0145(11) Uani 1 1 d . . . . .
C205 C -0.0423(5) 0.3058(4) 0.6778(4) 0.0118(10) Uani 1 1 d . . . . .
C13 C 0.8981(6) 0.6637(4) 0.6547(4) 0.0171(12) Uani 1 1 d . . . . .
C19 C 0.8257(7) 0.6717(5) 0.5720(4) 0.0225(13) Uani 1 1 d . . . . .
H19A H 0.820341 0.621618 0.518084 0.034 Uiso 1 1 calc R U . . .
H19B H 0.878027 0.729452 0.575554 0.034 Uiso 1 1 calc R U . . .
H19C H 0.732749 0.669201 0.570087 0.034 Uiso 1 1 calc R U . . .
C203 C -0.0580(6) 0.1720(4) 0.6788(4) 0.0189(12) Uani 1 1 d . . . . .
C202 C -0.0329(6) 0.2333(4) 0.7653(4) 0.0179(12) Uani 1 1 d . . . . .
C4 C 0.5047(6) 0.7953(4) 0.8548(4) 0.0162(11) Uani 1 1 d . . . . .
C18 C 0.8035(7) 0.5774(4) 0.6495(5) 0.0251(14) Uani 1 1 d . . . . .
H18A H 0.717111 0.584079 0.654359 0.038 Uiso 1 1 calc R U . . .
H18B H 0.848325 0.566937 0.698372 0.038 Uiso 1 1 calc R U . . .
H18C H 0.784455 0.525817 0.592502 0.038 Uiso 1 1 calc R U . . .
C211 C -0.4557(7) 0.3526(5) 0.8625(4) 0.0226(13) Uani 1 1 d . . . . .
C17 C 1.0351(8) 0.6538(5) 0.6500(5) 0.0288(15) Uani 1 1 d . . . . .
H17A H 1.017273 0.598455 0.596672 0.043 Uiso 1 1 calc R U . . .
H17B H 1.082698 0.650333 0.703027 0.043 Uiso 1 1 calc R U . . .
H17C H 1.092632 0.706336 0.647324 0.043 Uiso 1 1 calc R U . . .
C204 C -0.0634(6) 0.2173(4) 0.6250(4) 0.0163(12) Uani 1 1 d . . . . .
C6 C 0.4684(7) 0.8338(4) 0.6593(4) 0.0206(13) Uani 1 1 d . . . . .
C215 C -0.3462(8) 0.3481(5) 0.9325(5) 0.0311(16) Uani 1 1 d . . . . .
H21D H -0.370424 0.285654 0.923849 0.047 Uiso 1 1 calc R U . . .
H21E H -0.341496 0.387662 0.992160 0.047 Uiso 1 1 calc R U . . .
H21F H -0.256733 0.368155 0.926235 0.047 Uiso 1 1 calc R U . . .
C210 C -0.0429(6) 0.3786(4) 0.6479(4) 0.0204(12) Uani 1 1 d . . . . .
C3 C 0.4349(6) 0.7048(4) 0.7841(4) 0.0157(11) Uani 1 1 d . . . . .
C8 C 0.3731(7) 0.6215(4) 0.7950(5) 0.0223(13) Uani 1 1 d . . . . .
C12 C 0.9451(7) 0.7390(4) 0.8578(4) 0.0204(13) Uani 1 1 d . . . . .
C9 C 0.5311(7) 0.8208(5) 0.9516(4) 0.0246(14) Uani 1 1 d . . . . .
C218 C -0.5015(8) 0.1344(5) 0.7902(6) 0.0369(18) Uani 1 1 d . . . . .
H21G H -0.537483 0.068850 0.769610 0.055 Uiso 1 1 calc R U . . .
H21H H -0.535302 0.164036 0.837146 0.055 Uiso 1 1 calc R U . . .
H21I H -0.400881 0.157552 0.813707 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3937(6) 0.6233(4) 0.6167(4) 0.0199(13) Uani 1 1 d . . . . .
C11 C 1.0616(6) 0.8719(4) 0.7849(4) 0.0168(12) Uani 1 1 d . . . . .
C10 C 0.6293(7) 0.9517(4) 0.8694(4) 0.0229(13) Uani 1 1 d . . . . .
C22 C 0.8081(7) 0.6758(5) 0.8524(5) 0.0256(14) Uani 1 1 d . . . . .
H22A H 0.738222 0.702607 0.846735 0.038 Uiso 1 1 calc R U . . .
H22B H 0.822281 0.668230 0.906634 0.038 Uiso 1 1 calc R U . . .
H22C H 0.777329 0.616560 0.800568 0.038 Uiso 1 1 calc R U . . .
C20 C 0.9870(8) 0.8278(5) 0.9437(4) 0.0283(15) Uani 1 1 d . . . . .
H20A H 1.079001 0.868360 0.955611 0.042 Uiso 1 1 calc R U . . .
H20B H 0.987347 0.814067 0.993752 0.042 Uiso 1 1 calc R U . . .
H20C H 0.921112 0.857172 0.936163 0.042 Uiso 1 1 calc R U . . .
C207 C -0.0293(8) 0.2130(6) 0.8424(6) 0.0333(17) Uani 1 1 d . . . . .
C206 C 0.0805(7) 0.4091(5) 0.8478(4) 0.0237(14) Uani 1 1 d . . . . .
C16 C 1.0387(7) 0.9544(4) 0.8456(5) 0.0241(13) Uani 1 1 d . . . . .
H16A H 0.944926 0.950009 0.819573 0.036 Uiso 1 1 calc R U . . .
H16B H 1.104487 1.009611 0.851935 0.036 Uiso 1 1 calc R U . . .
H16C H 1.051931 0.956406 0.904203 0.036 Uiso 1 1 calc R U . . .
C15 C 1.2051(6) 0.8762(5) 0.8279(5) 0.0259(14) Uani 1 1 d . . . . .
H15A H 1.215158 0.879918 0.886931 0.039 Uiso 1 1 calc R U . . .
H15B H 1.274212 0.929885 0.833831 0.039 Uiso 1 1 calc R U . . .
H15C H 1.218066 0.821685 0.790607 0.039 Uiso 1 1 calc R U . . .
C214 C -0.5954(8) 0.3249(5) 0.8750(5) 0.0306(16) Uani 1 1 d . . . . .
H21J H -0.665642 0.327139 0.829910 0.046 Uiso 1 1 calc R U . . .
H21K H -0.588230 0.366704 0.934448 0.046 Uiso 1 1 calc R U . . .
H21L H -0.621148 0.263146 0.868509 0.046 Uiso 1 1 calc R U . . .
C14 C 1.0532(7) 0.8768(5) 0.6978(5) 0.0253(14) Uani 1 1 d . . . . .
H14A H 1.076635 0.828087 0.659519 0.038 Uiso 1 1 calc R U . . .
H14B H 1.117930 0.935485 0.710512 0.038 Uiso 1 1 calc R U . . .
H14C H 0.959688 0.869835 0.667536 0.038 Uiso 1 1 calc R U . . .
C216 C -0.4105(8) 0.4517(4) 0.8811(5) 0.0310(16) Uani 1 1 d . . . . .
H21M H -0.325621 0.468463 0.868651 0.047 Uiso 1 1 calc R U . . .
H21N H -0.394318 0.490319 0.943661 0.047 Uiso 1 1 calc R U . . .
H21O H -0.482653 0.459988 0.842870 0.047 Uiso 1 1 calc R U . . .
C219 C -0.5057(8) 0.0975(4) 0.6375(6) 0.0342(18) Uani 1 1 d . . . . .
H21P H -0.544576 0.033576 0.623398 0.051 Uiso 1 1 calc R U . . .
H21Q H -0.405220 0.118074 0.658005 0.051 Uiso 1 1 calc R U . . .
H21R H -0.539019 0.104662 0.584188 0.051 Uiso 1 1 calc R U . . .
C220 C -0.6767(7) 0.3259(5) 0.6684(5) 0.0284(15) Uani 1 1 d . . . . .
H22D H -0.738926 0.271744 0.666145 0.043 Uiso 1 1 calc R U . . .
H22E H -0.719520 0.335062 0.618138 0.043 Uiso 1 1 calc R U . . .
H22F H -0.657818 0.378772 0.724341 0.043 Uiso 1 1 calc R U . . .
C208 C -0.0854(8) 0.0731(5) 0.6460(6) 0.0340(17) Uani 1 1 d . . . . .
C217 C -0.7068(8) 0.1233(5) 0.6793(6) 0.0362(18) Uani 1 1 d . . . . .
H21S H -0.739270 0.131296 0.626345 0.054 Uiso 1 1 calc R U . . .
H21T H -0.734921 0.159465 0.726426 0.054 Uiso 1 1 calc R U . . .
H21U H -0.746684 0.059262 0.664451 0.054 Uiso 1 1 calc R U . . .
C21 C 1.0558(7) 0.6972(5) 0.8675(5) 0.0272(15) Uani 1 1 d . . . . .
H21A H 1.023395 0.636557 0.817463 0.041 Uiso 1 1 calc R U . . .
H21B H 1.073420 0.692985 0.923453 0.041 Uiso 1 1 calc R U . . .
H21C H 1.140741 0.735627 0.867754 0.041 Uiso 1 1 calc R U . . .
C213 C -0.5427(7) 0.3136(5) 0.6632(4) 0.0216(13) Uani 1 1 d . . . . .
C209 C -0.0957(7) 0.1723(4) 0.5262(4) 0.0228(13) Uani 1 1 d . . . . .
C212 C -0.5501(7) 0.1546(4) 0.7115(5) 0.0263(14) Uani 1 1 d . . . . .
C221 C -0.5693(9) 0.2409(6) 0.5688(5) 0.0358(18) Uani 1 1 d . . . . .
H22G H -0.639573 0.184019 0.555674 0.054 Uiso 1 1 calc R U . . .
H22H H -0.483975 0.231130 0.565751 0.054 Uiso 1 1 calc R U . . .
H22I H -0.601084 0.261341 0.525164 0.054 Uiso 1 1 calc R U . . .
C222 C -0.4409(8) 0.4016(5) 0.6745(6) 0.0320(16) Uani 1 1 d . . . . .
H22J H -0.479566 0.415284 0.626641 0.048 Uiso 1 1 calc R U . . .
H22K H -0.354132 0.394045 0.671825 0.048 Uiso 1 1 calc R U . . .
H22L H -0.424028 0.451499 0.732138 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 0.0181 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'
Au Au -4.4197 7.2980 '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'
P P 0.2955 0.4335 '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 Au1 C5 145.02(13) . . ?
C1 Au1 P1 174.46(15) . . ?
C1 Au1 C5 32.66(19) . . ?
C201 Au20 P201 177.51(17) . . ?
C13 P1 Au1 107.43(19) . . ?
C13 P1 C11 112.0(3) . . ?
C12 P1 Au1 105.5(2) . . ?
C12 P1 C13 111.1(3) . . ?
C12 P1 C11 111.1(3) . . ?
C11 P1 Au1 109.46(19) . . ?
C211 P201 Au20 107.1(2) . . ?
C211 P201 C212 110.8(3) . . ?
C213 P201 Au20 109.3(2) . . ?
C213 P201 C211 110.9(3) . . ?
C213 P201 C212 111.0(3) . . ?
C212 P201 Au20 107.5(2) . . ?
C2 C1 Au1 95.3(4) . . ?
C2 C1 C5 104.6(5) . . ?
C2 C1 C6 121.3(5) . . ?
C5 C1 Au1 92.9(4) . . ?
C5 C1 C6 121.4(5) . . ?
C6 C1 Au1 115.1(4) . . ?
C1 C2 C7 124.3(5) . . ?
C3 C2 C1 109.3(5) . . ?
C3 C2 C7 126.2(6) . . ?
C205 C201 Au20 94.9(4) . . ?
C205 C201 C202 104.3(5) . . ?
C205 C201 C206 122.3(5) . . ?
C202 C201 Au20 94.9(4) . . ?
C202 C201 C206 120.8(5) . . ?
C206 C201 Au20 113.5(4) . . ?
C1 C5 Au1 54.5(3) . . ?
C1 C5 C10 124.2(6) . . ?
C4 C5 Au1 105.4(4) . . ?
C4 C5 C1 109.0(5) . . ?
C4 C5 C10 126.8(6) . . ?
C10 C5 Au1 104.0(4) . . ?
C201 C205 C210 123.4(5) . . ?
C204 C205 C201 110.1(5) . . ?
C204 C205 C210 126.5(5) . . ?
C19 C13 P1 109.7(4) . . ?
C18 C13 P1 108.8(4) . . ?
C18 C13 C19 106.5(5) . . ?
C18 C13 C17 109.1(5) . . ?
C17 C13 P1 113.5(4) . . ?
C17 C13 C19 109.1(5) . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C202 C203 C204 108.6(5) . . ?
C202 C203 C208 125.7(6) . . ?
C204 C203 C208 125.5(6) . . ?
C201 C202 C207 124.6(6) . . ?
C203 C202 C201 108.6(5) . . ?
C203 C202 C207 126.6(6) . . ?
C5 C4 C3 108.6(5) . . ?
C5 C4 C9 126.9(6) . . ?
C3 C4 C9 124.3(6) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C215 C211 P201 109.3(4) . . ?
C215 C211 C214 109.4(6) . . ?
C214 C211 P201 113.4(5) . . ?
C216 C211 P201 109.5(5) . . ?
C216 C211 C215 106.0(6) . . ?
C216 C211 C214 109.0(6) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C205 C204 C203 108.4(5) . . ?
C205 C204 C209 126.9(6) . . ?
C203 C204 C209 124.6(6) . . ?
F2 C6 C1 110.9(5) . . ?
F3 C6 F2 106.2(5) . . ?
F3 C6 F1 106.0(6) . . ?
F3 C6 C1 112.1(5) . . ?
F1 C6 F2 106.5(5) . . ?
F1 C6 C1 114.6(5) . . ?
C211 C215 H21D 109.5 . . ?
C211 C215 H21E 109.5 . . ?
C211 C215 H21F 109.5 . . ?
H21D C215 H21E 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
F214 C210 F215 105.6(5) . . ?
F214 C210 C205 112.0(5) . . ?
F215 C210 C205 110.9(5) . . ?
F213 C210 F214 108.1(5) . . ?
F213 C210 F215 106.9(5) . . ?
F213 C210 C205 112.9(5) . . ?
C2 C3 C4 108.5(5) . . ?
C2 C3 C8 125.9(6) . . ?
C4 C3 C8 125.5(6) . . ?
F7 C8 F9 106.1(6) . . ?
F7 C8 C3 110.9(5) . . ?
F9 C8 C3 110.8(5) . . ?
F8 C8 F7 108.1(5) . . ?
F8 C8 F9 107.9(6) . . ?
F8 C8 C3 112.8(5) . . ?
C22 C12 P1 110.7(4) . . ?
C20 C12 P1 108.7(4) . . ?
C20 C12 C22 104.9(6) . . ?
C21 C12 P1 113.5(5) . . ?
C21 C12 C22 109.6(5) . . ?
C21 C12 C20 109.0(6) . . ?
F12 C9 F10 106.0(6) . . ?
F12 C9 C4 112.6(5) . . ?
F10 C9 C4 111.5(6) . . ?
F11 C9 F12 105.5(6) . . ?
F11 C9 F10 106.9(6) . . ?
F11 C9 C4 113.6(6) . . ?
H21G C218 H21H 109.5 . . ?
H21G C218 H21I 109.5 . . ?
H21H C218 H21I 109.5 . . ?
C212 C218 H21G 109.5 . . ?
C212 C218 H21H 109.5 . . ?
C212 C218 H21I 109.5 . . ?
F5 C7 C2 110.7(5) . . ?
F4 C7 F5 105.2(5) . . ?
F4 C7 F6 107.8(5) . . ?
F4 C7 C2 112.8(5) . . ?
F6 C7 F5 106.7(5) . . ?
F6 C7 C2 113.1(5) . . ?
C16 C11 P1 109.2(4) . . ?
C16 C11 C15 109.4(5) . . ?
C15 C11 P1 113.5(4) . . ?
C14 C11 P1 108.5(4) . . ?
C14 C11 C16 107.4(5) . . ?
C14 C11 C15 108.7(6) . . ?
F13 C10 C5 112.6(5) . . ?
F15 C10 F13 106.6(5) . . ?
F15 C10 F14 106.9(6) . . ?
F15 C10 C5 113.2(6) . . ?
F14 C10 F13 104.9(6) . . ?
F14 C10 C5 112.0(5) . . ?
C12 C22 H22A 109.5 . . ?
C12 C22 H22B 109.5 . . ?
C12 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F204 C207 F206 106.5(7) . . ?
F204 C207 C202 113.2(6) . . ?
F206 C207 C202 112.5(6) . . ?
F205 C207 F204 105.5(6) . . ?
F205 C207 F206 106.5(6) . . ?
F205 C207 C202 112.1(7) . . ?
F203 C206 F201 106.5(6) . . ?
F203 C206 C201 110.7(5) . . ?
F201 C206 C201 114.0(5) . . ?
F202 C206 F203 105.9(5) . . ?
F202 C206 F201 106.4(5) . . ?
F202 C206 C201 112.8(6) . . ?
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 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C211 C214 H21J 109.5 . . ?
C211 C214 H21K 109.5 . . ?
C211 C214 H21L 109.5 . . ?
H21J C214 H21K 109.5 . . ?
H21J C214 H21L 109.5 . . ?
H21K C214 H21L 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 . . ?
C211 C216 H21M 109.5 . . ?
C211 C216 H21N 109.5 . . ?
C211 C216 H21O 109.5 . . ?
H21M C216 H21N 109.5 . . ?
H21M C216 H21O 109.5 . . ?
H21N C216 H21O 109.5 . . ?
H21P C219 H21Q 109.5 . . ?
H21P C219 H21R 109.5 . . ?
H21Q C219 H21R 109.5 . . ?
C212 C219 H21P 109.5 . . ?
C212 C219 H21Q 109.5 . . ?
C212 C219 H21R 109.5 . . ?
H22D C220 H22E 109.5 . . ?
H22D C220 H22F 109.5 . . ?
H22E C220 H22F 109.5 . . ?
C213 C220 H22D 109.5 . . ?
C213 C220 H22E 109.5 . . ?
C213 C220 H22F 109.5 . . ?
F208 C208 C203 111.2(7) . . ?
F207 C208 F208 106.2(6) . . ?
F207 C208 C203 113.0(6) . . ?
F209 C208 F208 105.0(6) . . ?
F209 C208 F207 108.1(7) . . ?
F209 C208 C203 112.8(6) . . ?
H21S C217 H21T 109.5 . . ?
H21S C217 H21U 109.5 . . ?
H21T C217 H21U 109.5 . . ?
C212 C217 H21S 109.5 . . ?
C212 C217 H21T 109.5 . . ?
C212 C217 H21U 109.5 . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C220 C213 P201 114.5(5) . . ?
C220 C213 C221 109.2(6) . . ?
C220 C213 C222 109.4(6) . . ?
C221 C213 P201 108.5(5) . . ?
C222 C213 P201 109.4(5) . . ?
C222 C213 C221 105.5(6) . . ?
F212 C209 F211 105.7(6) . . ?
F212 C209 C204 112.7(5) . . ?
F211 C209 C204 111.3(5) . . ?
F210 C209 F212 106.8(6) . . ?
F210 C209 F211 107.2(5) . . ?
F210 C209 C204 112.7(6) . . ?
C218 C212 P201 109.4(5) . . ?
C219 C212 P201 109.2(5) . . ?
C219 C212 C218 105.8(6) . . ?
C217 C212 P201 113.8(5) . . ?
C217 C212 C218 108.8(6) . . ?
C217 C212 C219 109.6(6) . . ?
C213 C221 H22G 109.5 . . ?
C213 C221 H22H 109.5 . . ?
C213 C221 H22I 109.5 . . ?
H22G C221 H22H 109.5 . . ?
H22G C221 H22I 109.5 . . ?
H22H C221 H22I 109.5 . . ?
C213 C222 H22J 109.5 . . ?
C213 C222 H22K 109.5 . . ?
C213 C222 H22L 109.5 . . ?
H22J C222 H22K 109.5 . . ?
H22J C222 H22L 109.5 . . ?
H22K C222 H22L 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
Au1 P1 2.2682(14) . ?
Au1 C1 2.198(6) . ?
Au1 C5 2.697(6) . ?
Au20 P201 2.2682(14) . ?
Au20 C201 2.206(6) . ?
P1 C13 1.900(6) . ?
P1 C12 1.890(6) . ?
P1 C11 1.908(6) . ?
P201 C211 1.901(6) . ?
P201 C213 1.895(6) . ?
P201 C212 1.904(7) . ?
F214 C210 1.344(7) . ?
F2 C6 1.338(7) . ?
F12 C9 1.346(8) . ?
F13 C10 1.343(8) . ?
F203 C206 1.343(8) . ?
F212 C209 1.337(8) . ?
F7 C8 1.333(8) . ?
F5 C7 1.341(8) . ?
F215 C210 1.345(8) . ?
F213 C210 1.329(8) . ?
F3 C6 1.329(8) . ?
F4 C7 1.333(8) . ?
F211 C209 1.351(8) . ?
F15 C10 1.334(8) . ?
F1 C6 1.335(8) . ?
F10 C9 1.349(9) . ?
F6 C7 1.338(7) . ?
F201 C206 1.343(8) . ?
F14 C10 1.342(8) . ?
F9 C8 1.335(8) . ?
F204 C207 1.340(9) . ?
F206 C207 1.346(8) . ?
F8 C8 1.328(8) . ?
F11 C9 1.317(8) . ?
F202 C206 1.324(8) . ?
F210 C209 1.329(8) . ?
F208 C208 1.349(10) . ?
F205 C207 1.340(10) . ?
F207 C208 1.339(9) . ?
F209 C208 1.333(10) . ?
C1 C2 1.457(8) . ?
C1 C5 1.457(8) . ?
C1 C6 1.519(8) . ?
C2 C3 1.371(9) . ?
C2 C7 1.515(8) . ?
C201 C205 1.441(8) . ?
C201 C202 1.468(9) . ?
C201 C206 1.522(9) . ?
C5 C4 1.375(9) . ?
C5 C10 1.495(8) . ?
C205 C204 1.372(8) . ?
C205 C210 1.524(8) . ?
C13 C19 1.546(9) . ?
C13 C18 1.529(9) . ?
C13 C17 1.538(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C203 C202 1.382(9) . ?
C203 C204 1.423(9) . ?
C203 C208 1.496(9) . ?
C202 C207 1.497(9) . ?
C4 C3 1.432(8) . ?
C4 C9 1.502(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C211 C215 1.533(10) . ?
C211 C214 1.543(9) . ?
C211 C216 1.529(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C204 C209 1.501(9) . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
C3 C8 1.517(8) . ?
C12 C22 1.552(9) . ?
C12 C20 1.544(9) . ?
C12 C21 1.544(9) . ?
C218 H21G 0.9800 . ?
C218 H21H 0.9800 . ?
C218 H21I 0.9800 . ?
C218 C212 1.545(11) . ?
C11 C16 1.527(9) . ?
C11 C15 1.528(8) . ?
C11 C14 1.526(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C214 H21J 0.9800 . ?
C214 H21K 0.9800 . ?
C214 H21L 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C216 H21M 0.9800 . ?
C216 H21N 0.9800 . ?
C216 H21O 0.9800 . ?
C219 H21P 0.9800 . ?
C219 H21Q 0.9800 . ?
C219 H21R 0.9800 . ?
C219 C212 1.543(10) . ?
C220 H22D 0.9800 . ?
C220 H22E 0.9800 . ?
C220 H22F 0.9800 . ?
C220 C213 1.521(9) . ?
C217 H21S 0.9800 . ?
C217 H21T 0.9800 . ?
C217 H21U 0.9800 . ?
C217 C212 1.529(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C213 C221 1.545(10) . ?
C213 C222 1.539(10) . ?
C221 H22G 0.9800 . ?
C221 H22H 0.9800 . ?
C221 H22I 0.9800 . ?
C222 H22J 0.9800 . ?
C222 H22K 0.9800 . ?
C222 H22L 0.9800 . ?
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
Au1 P1 C13 C19 44.6(5) . . . . ?
Au1 P1 C13 C18 -71.4(4) . . . . ?
Au1 P1 C13 C17 166.9(4) . . . . ?
Au1 P1 C12 C22 40.6(5) . . . . ?
Au1 P1 C12 C20 -74.2(5) . . . . ?
Au1 P1 C12 C21 164.3(4) . . . . ?
Au1 C1 C2 C3 94.7(4) . . . . ?
Au1 C1 C2 C7 -79.7(6) . . . . ?
Au1 C1 C5 C4 -95.7(4) . . . . ?
Au1 C1 C5 C10 82.8(6) . . . . ?
Au1 C1 C6 F2 -140.9(4) . . . . ?
Au1 C1 C6 F3 100.6(5) . . . . ?
Au1 C1 C6 F1 -20.3(7) . . . . ?
Au1 C5 C4 C3 -58.4(5) . . . . ?
Au1 C5 C4 C9 117.2(6) . . . . ?
Au1 C5 C10 F13 -57.3(6) . . . . ?
Au1 C5 C10 F15 -178.2(5) . . . . ?
Au1 C5 C10 F14 60.7(6) . . . . ?
Au20 P201 C213 C220 -164.4(5) . . . . ?
Au20 P201 C213 C221 73.3(5) . . . . ?
Au20 P201 C213 C222 -41.3(5) . . . . ?
Au20 C201 C205 C204 -96.2(4) . . . . ?
Au20 C201 C205 C210 82.3(5) . . . . ?
Au20 C201 C202 C203 96.0(5) . . . . ?
Au20 C201 C202 C207 -79.0(6) . . . . ?
Au20 C201 C206 F203 -139.4(4) . . . . ?
Au20 C201 C206 F201 -19.3(7) . . . . ?
Au20 C201 C206 F202 102.1(5) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C1 C2 C3 C8 -177.3(5) . . . . ?
C1 C2 C7 F5 136.9(6) . . . . ?
C1 C2 C7 F4 19.3(8) . . . . ?
C1 C2 C7 F6 -103.3(7) . . . . ?
C1 C5 C4 C3 -1.2(7) . . . . ?
C1 C5 C4 C9 174.3(6) . . . . ?
C1 C5 C10 F13 -113.6(7) . . . . ?
C1 C5 C10 F15 125.4(7) . . . . ?
C1 C5 C10 F14 4.4(9) . . . . ?
C2 C1 C5 Au1 96.2(4) . . . . ?
C2 C1 C5 C4 0.5(6) . . . . ?
C2 C1 C5 C10 179.1(5) . . . . ?
C2 C1 C6 F2 105.3(6) . . . . ?
C2 C1 C6 F3 -13.2(8) . . . . ?
C2 C1 C6 F1 -134.2(6) . . . . ?
C2 C3 C8 F7 -34.2(8) . . . . ?
C2 C3 C8 F9 -151.8(6) . . . . ?
C2 C3 C8 F8 87.2(8) . . . . ?
C201 C205 C204 C203 0.0(7) . . . . ?
C201 C205 C204 C209 176.4(6) . . . . ?
C201 C205 C210 F214 -115.3(6) . . . . ?
C201 C205 C210 F215 2.3(8) . . . . ?
C201 C205 C210 F213 122.3(6) . . . . ?
C201 C202 C207 F204 19.2(9) . . . . ?
C201 C202 C207 F206 -101.6(8) . . . . ?
C201 C202 C207 F205 138.4(6) . . . . ?
C5 C1 C2 C3 0.4(6) . . . . ?
C5 C1 C2 C7 -174.1(5) . . . . ?
C5 C1 C6 F2 -30.3(8) . . . . ?
C5 C1 C6 F3 -148.9(6) . . . . ?
C5 C1 C6 F1 90.2(7) . . . . ?
C5 C4 C3 C2 1.5(7) . . . . ?
C5 C4 C3 C8 177.7(5) . . . . ?
C5 C4 C9 F12 110.8(7) . . . . ?
C5 C4 C9 F10 -130.1(7) . . . . ?
C5 C4 C9 F11 -9.1(10) . . . . ?
C205 C201 C202 C203 -0.3(6) . . . . ?
C205 C201 C202 C207 -175.3(6) . . . . ?
C205 C201 C206 F203 -26.8(8) . . . . ?
C205 C201 C206 F201 93.3(7) . . . . ?
C205 C201 C206 F202 -145.2(6) . . . . ?
C205 C204 C209 F212 -5.1(9) . . . . ?
C205 C204 C209 F211 113.4(7) . . . . ?
C205 C204 C209 F210 -126.1(7) . . . . ?
C13 P1 C12 C22 -75.5(5) . . . . ?
C13 P1 C12 C20 169.7(5) . . . . ?
C13 P1 C12 C21 48.2(5) . . . . ?
C203 C202 C207 F204 -154.9(6) . . . . ?
C203 C202 C207 F206 84.3(9) . . . . ?
C203 C202 C207 F205 -35.7(9) . . . . ?
C203 C204 C209 F212 170.8(6) . . . . ?
C203 C204 C209 F211 -70.7(8) . . . . ?
C203 C204 C209 F210 49.7(8) . . . . ?
C202 C201 C205 C204 0.2(6) . . . . ?
C202 C201 C205 C210 178.7(5) . . . . ?
C202 C201 C206 F203 109.0(6) . . . . ?
C202 C201 C206 F201 -130.9(6) . . . . ?
C202 C201 C206 F202 -9.5(8) . . . . ?
C202 C203 C204 C205 -0.2(7) . . . . ?
C202 C203 C204 C209 -176.7(6) . . . . ?
C202 C203 C208 F208 -36.6(9) . . . . ?
C202 C203 C208 F207 82.7(9) . . . . ?
C202 C203 C208 F209 -154.4(7) . . . . ?
C4 C5 C10 F13 64.6(8) . . . . ?
C4 C5 C10 F15 -56.3(9) . . . . ?
C4 C5 C10 F14 -177.4(6) . . . . ?
C4 C3 C8 F7 150.2(6) . . . . ?
C4 C3 C8 F9 32.7(8) . . . . ?
C4 C3 C8 F8 -88.4(7) . . . . ?
C211 P201 C213 C220 -46.5(6) . . . . ?
C211 P201 C213 C221 -168.8(5) . . . . ?
C211 P201 C213 C222 76.6(5) . . . . ?
C204 C205 C210 F214 62.9(8) . . . . ?
C204 C205 C210 F215 -179.4(5) . . . . ?
C204 C205 C210 F213 -59.4(8) . . . . ?
C204 C203 C202 C201 0.4(7) . . . . ?
C204 C203 C202 C207 175.2(6) . . . . ?
C204 C203 C208 F208 148.3(6) . . . . ?
C204 C203 C208 F207 -92.4(9) . . . . ?
C204 C203 C208 F209 30.6(10) . . . . ?
C6 C1 C2 C3 -141.5(6) . . . . ?
C6 C1 C2 C7 44.0(8) . . . . ?
C6 C1 C5 Au1 -121.9(6) . . . . ?
C6 C1 C5 C4 142.4(6) . . . . ?
C6 C1 C5 C10 -39.1(8) . . . . ?
C210 C205 C204 C203 -178.5(5) . . . . ?
C210 C205 C204 C209 -2.1(10) . . . . ?
C3 C2 C7 F5 -36.6(8) . . . . ?
C3 C2 C7 F4 -154.3(6) . . . . ?
C3 C2 C7 F6 83.1(8) . . . . ?
C3 C4 C9 F12 -74.3(8) . . . . ?
C3 C4 C9 F10 44.8(8) . . . . ?
C3 C4 C9 F11 165.7(6) . . . . ?
C12 P1 C13 C19 159.6(4) . . . . ?
C12 P1 C13 C18 43.5(5) . . . . ?
C12 P1 C13 C17 -78.1(5) . . . . ?
C9 C4 C3 C2 -174.2(6) . . . . ?
C9 C4 C3 C8 2.0(9) . . . . ?
C7 C2 C3 C4 173.2(5) . . . . ?
C7 C2 C3 C8 -3.0(9) . . . . ?
C11 P1 C13 C19 -75.6(5) . . . . ?
C11 P1 C13 C18 168.4(4) . . . . ?
C11 P1 C13 C17 46.7(6) . . . . ?
C11 P1 C12 C22 159.1(4) . . . . ?
C11 P1 C12 C20 44.4(6) . . . . ?
C11 P1 C12 C21 -77.1(5) . . . . ?
C10 C5 C4 C3 -179.7(6) . . . . ?
C10 C5 C4 C9 -4.2(10) . . . . ?
C206 C201 C205 C204 142.0(6) . . . . ?
C206 C201 C205 C210 -39.5(8) . . . . ?
C206 C201 C202 C203 -142.8(6) . . . . ?
C206 C201 C202 C207 42.2(9) . . . . ?
C208 C203 C202 C201 -175.4(6) . . . . ?
C208 C203 C202 C207 -0.5(10) . . . . ?
C208 C203 C204 C205 175.5(6) . . . . ?
C208 C203 C204 C209 -1.0(10) . . . . ?
C212 P201 C213 C220 77.1(6) . . . . ?
C212 P201 C213 C221 -45.1(6) . . . . ?
C212 P201 C213 C222 -159.8(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94546
2 0.05454
