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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_p21_n_smr
_database_code_depnum_ccdc_archive 'CCDC 2309684'
loop_
_audit_author_name
_audit_author_address
'Robin Sievers'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H27 Cu1 F15 P'
_chemical_formula_sum            'C22 H27 Cu F15 P'
_chemical_formula_weight         670.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   9.2818(3)
_cell_length_b                   14.7927(5)
_cell_length_c                   19.3153(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.8860(10)
_cell_angle_gamma                90
_cell_volume                     2638.06(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    105
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0443 after correction.
The Ratio of minimum to maximum transmission is 0.8280.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.748
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      105.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4571
_reflns_number_total             5606
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         5606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1104P)²+4.2396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{F19, F33}
{C17, C27}
{F21, F35}
{F20, F34}
{C12, C22}
{C13, C23}
{C18, C28}
{F24, F37}
{F22, F38}
{F23, F36}
{F25, F41}
{C19, C29}
{F26, F39}
{F27, F40}
{C20, C30}
{F28, F43}
{F42, F29}
{F16, F30}
{F18, F32}
{F17, F31}
{C16, C26}
{C14, C24}
{C15, C25}
{C11, C21}
2. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C11)
Uanis(F17) = Uanis(F4)
Uanis(F3) = Uanis(F18)
Uanis(F26) = Uanis(F12)
Uanis(F8) = Uanis(F9)
Uanis(F23) = Uanis(F22)
Uanis(C16) = Uanis(C6)
Uanis(C17) = Uanis(C7)
Uanis(C18) = Uanis(C8)
Uanis(C20) = Uanis(C10)
Uanis(C9) = Uanis(C19)
Uanis(F15) = Uanis(F42)
Uanis(Cu3) = Uanis(Cu2)
Uanis(F19) = Uanis(F33)
Uanis(F22) = Uanis(F38)
Uanis(F26) = Uanis(F39)
Uanis(C17) = Uanis(C27)
Uanis(F25) = Uanis(F41)
Uanis(F21) = Uanis(F35)
Uanis(F24) = Uanis(F37)
Uanis(F20) = Uanis(F34)
Uanis(F23) = Uanis(F36)
Uanis(C12) = Uanis(C22)
Uanis(C19) = Uanis(C29)
Uanis(C13) = Uanis(C23)
Uanis(C18) = Uanis(C28)
Uanis(C16) = Uanis(C26)
Uanis(F16) = Uanis(F30)
Uanis(F17) = Uanis(F31)
Uanis(C15) = Uanis(C25)
Uanis(F18) = Uanis(F32)
Uanis(F28) = Uanis(F43)
Uanis(F42) = Uanis(F29)
Uanis(C14) = Uanis(C24)
Uanis(F27) = Uanis(F40)
Uanis(C11) = Uanis(C21)
Uanis(C20) = Uanis(C30)
3. Others
 Fixed Sof: Cu1(0.65) F6(0.65) F8(0.65) F4(0.65) F7(0.65) F13(0.65) F12(0.65)
 F9(0.65) F11(0.65) F3(0.65) F1(0.65) F14(0.65) F10(0.65) F5(0.65) F2(0.65)
 C3(0.65) C2(0.65) C1(0.65) C5(0.65) C7(0.65) C10(0.65) C4(0.65) C8(0.65)
 C9(0.65) C6(0.65) Cu2(0.175) F25(0.175) F20(0.175) F26(0.175) F27(0.175)
 F16(0.175) F23(0.175) F24(0.175) F28(0.175) F22(0.175) F21(0.175) F18(0.175)
 F17(0.175) F19(0.175) F42(0.175) C19(0.175) C16(0.175) C11(0.175) C12(0.175)
 C15(0.175) C14(0.175) C20(0.175) C13(0.175) C17(0.175) C18(0.175) Cu3(0.175)
 F41(0.175) F34(0.175) F39(0.175) F30(0.175) F36(0.175) F37(0.175) F43(0.175)
 F38(0.175) F35(0.175) F32(0.175) F31(0.175) F33(0.175) F29(0.175) C29(0.175)
 C26(0.175) C21(0.175) C22(0.175) F40(0.175) C25(0.175) C24(0.175) C30(0.175)
 C23(0.175) C27(0.175) C28(0.175)
4.a Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C), C34(H34A,H34B,H34C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C35(H35A,
 H35B,H35C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.39947(8) 0.25005(5) 0.15673(4) 0.0268(2) Uani 1 1 d . . . . .
F15 F 0.7338(6) 0.0584(3) 0.4090(2) 0.134(2) Uani 1 1 d . . . . .
C32 C 0.4135(4) 0.1345(2) 0.11498(18) 0.0375(7) Uani 1 1 d . . . . .
C31 C 0.2034(4) 0.2798(3) 0.1632(2) 0.0400(8) Uani 1 1 d . . . . .
C33 C 0.4882(4) 0.3388(2) 0.10454(19) 0.0405(8) Uani 1 1 d . . . . .
C36 C 0.1999(5) 0.3541(3) 0.2197(2) 0.0556(10) Uani 1 1 d . . . . .
H36A H 0.241911 0.330316 0.264635 0.083 Uiso 1 1 calc R U . . .
H36B H 0.099437 0.372435 0.223176 0.083 Uiso 1 1 calc R U . . .
H36C H 0.256103 0.406510 0.206909 0.083 Uiso 1 1 calc R U . . .
C38 C 0.3055(5) 0.1188(3) 0.0506(2) 0.0493(9) Uani 1 1 d . . . . .
H38A H 0.206440 0.123855 0.063565 0.074 Uiso 1 1 calc R U . . .
H38B H 0.320138 0.058364 0.031816 0.074 Uiso 1 1 calc R U . . .
H38C H 0.320730 0.164333 0.015169 0.074 Uiso 1 1 calc R U . . .
C37 C 0.3922(5) 0.0621(2) 0.1698(2) 0.0486(9) Uani 1 1 d . . . . .
H37A H 0.462393 0.071625 0.210634 0.073 Uiso 1 1 calc R U . . .
H37B H 0.406971 0.002065 0.150242 0.073 Uiso 1 1 calc R U . . .
H37C H 0.293758 0.066286 0.183611 0.073 Uiso 1 1 calc R U . . .
C39 C 0.5673(4) 0.1200(3) 0.0945(2) 0.0552(10) Uani 1 1 d . . . . .
H39A H 0.584709 0.161437 0.056668 0.083 Uiso 1 1 calc R U . . .
H39B H 0.577632 0.057459 0.078945 0.083 Uiso 1 1 calc R U . . .
H39C H 0.637828 0.131768 0.134808 0.083 Uiso 1 1 calc R U . . .
C34 C 0.1235(5) 0.1985(3) 0.1899(3) 0.0568(11) Uani 1 1 d . . . . .
H34A H 0.111554 0.152070 0.153566 0.085 Uiso 1 1 calc R U . . .
H34B H 0.028131 0.217700 0.201877 0.085 Uiso 1 1 calc R U . . .
H34C H 0.179706 0.173727 0.231277 0.085 Uiso 1 1 calc R U . . .
C40 C 0.4510(5) 0.3309(3) 0.0254(2) 0.0561(10) Uani 1 1 d . . . . .
H40A H 0.488732 0.273689 0.009080 0.084 Uiso 1 1 calc R U . . .
H40B H 0.494900 0.381405 0.002268 0.084 Uiso 1 1 calc R U . . .
H40C H 0.345608 0.332586 0.014253 0.084 Uiso 1 1 calc R U . . .
C41 C 0.4462(5) 0.4339(3) 0.1281(3) 0.0573(11) Uani 1 1 d . . . . .
H41A H 0.344230 0.445556 0.112094 0.086 Uiso 1 1 calc R U . . .
H41B H 0.507086 0.479120 0.108127 0.086 Uiso 1 1 calc R U . . .
H41C H 0.460445 0.437496 0.178982 0.086 Uiso 1 1 calc R U . . .
C35 C 0.1210(4) 0.3136(3) 0.0946(2) 0.0536(10) Uani 1 1 d . . . . .
H35A H 0.161417 0.371672 0.081758 0.080 Uiso 1 1 calc R U . . .
H35B H 0.018310 0.321173 0.100964 0.080 Uiso 1 1 calc R U . . .
H35C H 0.131021 0.269327 0.057679 0.080 Uiso 1 1 calc R U . . .
C42 C 0.6537(4) 0.3321(3) 0.1210(2) 0.0535(10) Uani 1 1 d . . . . .
H42A H 0.680369 0.346865 0.170132 0.080 Uiso 1 1 calc R U . . .
H42B H 0.700749 0.374790 0.091686 0.080 Uiso 1 1 calc R U . . .
H42C H 0.685412 0.270511 0.111734 0.080 Uiso 1 1 calc R U . . .
Cu1 Cu 0.52506(15) 0.24544(6) 0.25972(7) 0.0278(2) Uani 0.65 1 d . . P A 1
F6 F 0.471(2) 0.4716(12) 0.3320(9) 0.090(5) Uani 0.65 1 d . . P A 1
F8 F 0.3473(7) 0.3144(6) 0.5011(3) 0.0854(15) Uani 0.65 1 d . . P A 1
F4 F 0.7003(6) 0.4438(3) 0.3100(2) 0.0740(14) Uani 0.65 1 d . . P A 1
F7 F 0.3862(9) 0.4345(4) 0.4423(4) 0.109(2) Uani 0.65 1 d . . P A 1
F13 F 0.5505(9) 0.0252(4) 0.3444(4) 0.103(3) Uani 0.65 1 d . . P A 1
F12 F 0.2936(13) 0.0929(5) 0.3594(5) 0.105(3) Uani 0.65 1 d . . P A 1
F9 F 0.2232(10) 0.3432(9) 0.4094(4) 0.0854(15) Uani 0.65 1 d . . P A 1
F11 F 0.429(2) 0.0700(7) 0.4550(10) 0.096(5) Uani 0.65 1 d . . P A 1
F3 F 0.8927(11) 0.3376(6) 0.3766(5) 0.070(2) Uani 0.65 1 d . . P A 1
F1 F 0.8484(10) 0.2886(13) 0.2744(4) 0.077(3) Uani 0.65 1 d . . P A 1
F14 F 0.7247(6) 0.0720(3) 0.3021(3) 0.0712(14) Uani 0.65 1 d . . P A 1
F10 F 0.2630(10) 0.1757(7) 0.4504(7) 0.175(5) Uani 0.65 1 d . . P A 1
F5 F 0.6489(17) 0.4824(8) 0.4113(5) 0.055(2) Uani 0.65 1 d . . P A 1
F2 F 0.9037(7) 0.1982(7) 0.3596(5) 0.095(3) Uani 0.65 1 d . . P A 1
C3 C 0.4651(8) 0.2965(4) 0.4014(4) 0.0263(14) Uani 0.65 1 d . . P A 1
C2 C 0.5781(10) 0.3403(7) 0.3721(5) 0.0304(19) Uani 0.65 1 d . . P A 1
C1 C 0.6687(7) 0.2653(6) 0.3510(3) 0.0344(17) Uani 0.65 1 d . . P A 1
C5 C 0.5982(9) 0.1794(4) 0.3652(3) 0.0352(13) Uani 0.65 1 d . . P A 1
C7 C 0.5977(9) 0.4338(5) 0.3570(4) 0.0561(17) Uani 0.65 1 d . . P A 1
C10 C 0.6584(12) 0.0860(6) 0.3556(5) 0.085(3) Uani 0.65 1 d . . P A 1
C4 C 0.4727(8) 0.2039(6) 0.3965(4) 0.0383(19) Uani 0.65 1 d . . P A 1
C8 C 0.3507(9) 0.3454(7) 0.4381(5) 0.065(2) Uani 0.65 1 d . . P A 1
C9 C 0.3658(12) 0.1324(7) 0.4167(6) 0.086(3) Uani 0.65 1 d . . P A 1
C6 C 0.8269(7) 0.2760(7) 0.3395(4) 0.064(2) Uani 0.65 1 d . . P A 1
Cu2 Cu 0.5061(8) 0.2665(3) 0.2636(3) 0.0549(12) Uani 0.175 1 d . . P A 2
F25 F 0.408(4) 0.083(2) 0.4597(19) 0.114(10) Uani 0.175 1 d . . P A 2
F20 F 0.669(4) 0.478(2) 0.4071(15) 0.089(9) Uani 0.175 1 d . . P A 2
F26 F 0.272(3) 0.1301(11) 0.3770(12) 0.105(3) Uani 0.175 1 d . . P A 2
F27 F 0.4522(16) 0.0415(7) 0.3506(6) 0.086(4) Uani 0.175 1 d . . P A 2
F16 F 0.881(3) 0.290(3) 0.2894(13) 0.122(8) Uani 0.175 1 d . . P A 2
F23 F 0.2369(19) 0.3466(16) 0.3983(8) 0.093(4) Uani 0.175 1 d . . P A 2
F24 F 0.2956(14) 0.2368(10) 0.4765(6) 0.094(3) Uani 0.175 1 d . . P A 2
F28 F 0.888(2) 0.1448(11) 0.3607(9) 0.098(5) Uani 0.175 1 d . . P A 2
F22 F 0.3815(12) 0.3594(11) 0.4995(7) 0.093(4) Uani 0.175 1 d . . P A 2
F21 F 0.4524(15) 0.4697(9) 0.4208(11) 0.155(8) Uani 0.175 1 d . . P A 2
F18 F 0.896(2) 0.3687(14) 0.3883(11) 0.070(2) Uani 0.175 1 d . . P A 2
F17 F 0.7876(11) 0.4157(7) 0.2971(5) 0.0740(14) Uani 0.175 1 d . . P A 2
F19 F 0.509(4) 0.4731(19) 0.3187(15) 0.090(10) Uani 0.175 1 d . . P A 2
F42 F 0.759(2) 0.1105(9) 0.2844(8) 0.134(2) Uani 0.175 1 d . . P A 3
C19 C 0.451(2) 0.1016(14) 0.3939(10) 0.086(3) Uani 0.175 1 d . . P A 2
C16 C 0.8081(13) 0.3462(14) 0.3289(7) 0.064(2) Uani 0.175 1 d . . P A 2
C11 C 0.680(2) 0.2989(8) 0.3504(9) 0.0331(19) Uani 0.175 1 d . . P A 2
C12 C 0.556(3) 0.3285(14) 0.3801(11) 0.0331(19) Uani 0.175 1 d . . P A 2
C15 C 0.6553(14) 0.2043(9) 0.3525(6) 0.0331(19) Uani 0.175 1 d . . P A 2
C14 C 0.517(2) 0.1905(9) 0.3841(8) 0.0331(19) Uani 0.175 1 d . . P A 2
C20 C 0.757(2) 0.1302(11) 0.3444(9) 0.085(3) Uani 0.175 1 d . . P A 2
C13 C 0.460(2) 0.2689(11) 0.3976(9) 0.0331(19) Uani 0.175 1 d . . P A 2
C17 C 0.5427(18) 0.4389(10) 0.3851(7) 0.0561(17) Uani 0.175 1 d . . P A 2
C18 C 0.3314(19) 0.2938(13) 0.4348(10) 0.065(2) Uani 0.175 1 d . . P A 2
Cu3 Cu 0.4873(7) 0.2251(3) 0.2645(3) 0.0549(12) Uani 0.175 1 d . . P A 3
F41 F 0.408(4) 0.083(2) 0.4597(19) 0.114(10) Uani 0.175 1 d . . P A 3
F34 F 0.669(4) 0.478(2) 0.4071(15) 0.089(9) Uani 0.175 1 d . . P A 3
F39 F 0.272(3) 0.1301(11) 0.3770(12) 0.105(3) Uani 0.175 1 d . . P A 3
F30 F 0.881(3) 0.290(3) 0.2894(13) 0.122(8) Uani 0.175 1 d . . P A 3
F36 F 0.2369(19) 0.3466(16) 0.3983(8) 0.093(4) Uani 0.175 1 d . . P A 3
F37 F 0.2956(14) 0.2368(10) 0.4765(6) 0.094(3) Uani 0.175 1 d . . P A 3
F43 F 0.888(2) 0.1448(11) 0.3607(9) 0.098(5) Uani 0.175 1 d . . P A 3
F38 F 0.3815(12) 0.3594(11) 0.4995(7) 0.093(4) Uani 0.175 1 d . . P A 3
F35 F 0.4524(15) 0.4697(9) 0.4208(11) 0.155(8) Uani 0.175 1 d . . P A 3
F32 F 0.896(2) 0.3687(14) 0.3883(11) 0.070(2) Uani 0.175 1 d . . P A 3
F31 F 0.7876(11) 0.4157(7) 0.2971(5) 0.0740(14) Uani 0.175 1 d . . P A 3
F33 F 0.509(4) 0.4731(19) 0.3187(15) 0.090(10) Uani 0.175 1 d . . P A 3
F29 F 0.759(2) 0.1105(9) 0.2844(8) 0.134(2) Uani 0.175 1 d . . P A 2
C29 C 0.451(2) 0.1016(14) 0.3939(10) 0.086(3) Uani 0.175 1 d . . P A 3
C26 C 0.8081(13) 0.3462(14) 0.3289(7) 0.064(2) Uani 0.175 1 d . . P A 3
C21 C 0.680(2) 0.2989(8) 0.3504(9) 0.0331(19) Uani 0.175 1 d . . P A 3
C22 C 0.556(3) 0.3285(14) 0.3801(11) 0.0331(19) Uani 0.175 1 d . . P A 3
F40 F 0.4522(16) 0.0415(7) 0.3506(6) 0.086(4) Uani 0.175 1 d . . P A 3
C25 C 0.6553(14) 0.2043(9) 0.3525(6) 0.0331(19) Uani 0.175 1 d . . P A 3
C24 C 0.517(2) 0.1905(9) 0.3841(8) 0.0331(19) Uani 0.175 1 d . . P A 3
C30 C 0.757(2) 0.1302(11) 0.3444(9) 0.085(3) Uani 0.175 1 d . . P A 3
C23 C 0.460(2) 0.2689(11) 0.3976(9) 0.0331(19) Uani 0.175 1 d . . P A 3
C27 C 0.5427(18) 0.4389(10) 0.3851(7) 0.0561(17) Uani 0.175 1 d . . P A 3
C28 C 0.3314(19) 0.2938(13) 0.4348(10) 0.065(2) Uani 0.175 1 d . . P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C32 1.901(3) . ?
P1 C31 1.889(3) . ?
P1 C33 1.894(3) . ?
P1 Cu1 2.2010(15) . ?
P1 Cu2 2.209(6) . ?
P1 Cu3 2.187(5) . ?
F15 C10 1.255(8) . ?
F15 C20 1.67(2) . ?
F15 C30 1.67(2) . ?
C32 C38 1.533(5) . ?
C32 C37 1.533(5) . ?
C32 C39 1.535(5) . ?
C31 C36 1.552(5) . ?
C31 C34 1.529(6) . ?
C31 C35 1.543(6) . ?
C33 C40 1.537(5) . ?
C33 C41 1.541(5) . ?
C33 C42 1.540(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Cu1 C1 2.119(6) . ?
Cu1 C5 2.298(6) . ?
F6 C7 1.343(18) . ?
F8 C8 1.304(11) . ?
F4 C7 1.389(10) . ?
F7 C8 1.359(12) . ?
F13 C10 1.346(13) . ?
F12 C9 1.365(14) . ?
F9 C8 1.255(14) . ?
F11 C9 1.28(2) . ?
F3 C6 1.274(11) . ?
F1 C6 1.308(12) . ?
F14 C10 1.272(12) . ?
F10 C9 1.368(15) . ?
F5 C7 1.318(13) . ?
F2 C6 1.388(13) . ?
C3 C2 1.400(8) . ?
C3 C4 1.376(10) . ?
C3 C8 1.519(10) . ?
C2 C1 1.475(15) . ?
C2 C7 1.429(11) . ?
C1 C5 1.468(9) . ?
C1 C6 1.516(9) . ?
C5 C10 1.509(8) . ?
C5 C4 1.413(9) . ?
C4 C9 1.528(11) . ?
Cu2 C11 2.258(18) . ?
Cu2 C12 2.43(2) . ?
Cu2 C15 2.286(12) . ?
F25 C19 1.40(4) . ?
F20 C17 1.34(3) . ?
F26 C19 1.71(4) . ?
F27 C19 1.22(2) . ?
F16 C16 1.36(3) . ?
F23 C18 1.32(3) . ?
F24 C18 1.23(2) . ?
F28 C20 1.24(3) . ?
F22 C18 1.61(2) . ?
F21 C17 1.225(19) . ?
F18 C16 1.38(2) . ?
F17 C16 1.20(2) . ?
F19 C17 1.38(3) . ?
F42 C30 1.20(2) . ?
C19 C14 1.47(2) . ?
C16 C11 1.47(2) . ?
C11 C12 1.41(3) . ?
C11 C15 1.420(13) . ?
C12 C13 1.32(2) . ?
C12 C17 1.64(3) . ?
C15 C14 1.49(2) . ?
C15 C20 1.468(19) . ?
C14 C13 1.31(2) . ?
C20 F29 1.20(2) . ?
C13 C18 1.50(3) . ?
Cu3 C25 2.208(12) . ?
Cu3 C24 2.355(15) . ?
F41 C29 1.40(4) . ?
F34 C27 1.34(3) . ?
F39 C29 1.71(4) . ?
F30 C26 1.36(3) . ?
F36 C28 1.32(3) . ?
F37 C28 1.23(2) . ?
F43 C30 1.24(3) . ?
F38 C28 1.61(2) . ?
F35 C27 1.225(19) . ?
F32 C26 1.38(2) . ?
F31 C26 1.20(2) . ?
F33 C27 1.38(3) . ?
C29 F40 1.22(2) . ?
C29 C24 1.47(2) . ?
C26 C21 1.47(2) . ?
C21 C22 1.41(3) . ?
C21 C25 1.420(13) . ?
C22 C23 1.32(2) . ?
C22 C27 1.64(3) . ?
C25 C24 1.49(2) . ?
C25 C30 1.468(19) . ?
C24 C23 1.31(2) . ?
C23 C28 1.50(3) . ?

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
C32 P1 Cu1 107.62(12) . . ?
C32 P1 Cu2 116.88(17) . . ?
C32 P1 Cu3 102.52(17) . . ?
C31 P1 C32 110.24(16) . . ?
C31 P1 C33 110.39(17) . . ?
C31 P1 Cu1 111.84(12) . . ?
C31 P1 Cu2 104.8(2) . . ?
C31 P1 Cu3 104.1(2) . . ?
C33 P1 C32 110.19(16) . . ?
C33 P1 Cu1 106.47(12) . . ?
C33 P1 Cu2 104.1(2) . . ?
C33 P1 Cu3 118.91(18) . . ?
C38 C32 P1 114.4(2) . . ?
C38 C32 C39 108.5(3) . . ?
C37 C32 P1 108.4(2) . . ?
C37 C32 C38 109.6(3) . . ?
C37 C32 C39 105.6(3) . . ?
C39 C32 P1 109.9(3) . . ?
C36 C31 P1 107.5(3) . . ?
C34 C31 P1 110.1(3) . . ?
C34 C31 C36 105.9(3) . . ?
C34 C31 C35 109.2(3) . . ?
C35 C31 P1 114.5(3) . . ?
C35 C31 C36 109.2(3) . . ?
C40 C33 P1 114.3(3) . . ?
C40 C33 C41 109.0(3) . . ?
C40 C33 C42 108.6(3) . . ?
C41 C33 P1 109.8(3) . . ?
C42 C33 P1 109.0(3) . . ?
C42 C33 C41 106.0(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
C33 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 H41A 109.5 . . ?
C33 C41 H41B 109.5 . . ?
C33 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P1 Cu1 C5 153.5(2) . . ?
C1 Cu1 P1 167.8(2) . . ?
C1 Cu1 C5 38.5(2) . . ?
C2 C3 C8 123.8(7) . . ?
C4 C3 C2 112.7(8) . . ?
C4 C3 C8 123.4(8) . . ?
C3 C2 C1 103.6(7) . . ?
C3 C2 C7 130.3(9) . . ?
C7 C2 C1 125.7(7) . . ?
C2 C1 Cu1 90.4(6) . . ?
C2 C1 C6 123.4(8) . . ?
C5 C1 Cu1 77.4(3) . . ?
C5 C1 C2 108.8(6) . . ?
C5 C1 C6 125.1(8) . . ?
C6 C1 Cu1 115.4(4) . . ?
C1 C5 Cu1 64.1(3) . . ?
C1 C5 C10 126.3(9) . . ?
C10 C5 Cu1 111.1(5) . . ?
C4 C5 Cu1 95.1(4) . . ?
C4 C5 C1 105.1(5) . . ?
C4 C5 C10 128.2(10) . . ?
F6 C7 F4 110.7(10) . . ?
F6 C7 C2 110.5(11) . . ?
F4 C7 C2 110.3(7) . . ?
F5 C7 F6 106.8(12) . . ?
F5 C7 F4 104.2(9) . . ?
F5 C7 C2 114.1(8) . . ?
F15 C10 F13 104.9(9) . . ?
F15 C10 F14 109.8(7) . . ?
F15 C10 C5 112.3(6) . . ?
F13 C10 C5 110.6(8) . . ?
F14 C10 F13 100.2(7) . . ?
F14 C10 C5 117.7(9) . . ?
C3 C4 C5 109.6(8) . . ?
C3 C4 C9 129.2(9) . . ?
C5 C4 C9 121.2(10) . . ?
F8 C8 F7 108.4(9) . . ?
F8 C8 C3 110.6(7) . . ?
F7 C8 C3 108.2(7) . . ?
F9 C8 F8 107.0(8) . . ?
F9 C8 F7 105.3(9) . . ?
F9 C8 C3 116.9(8) . . ?
F12 C9 F10 106.1(11) . . ?
F12 C9 C4 111.5(9) . . ?
F11 C9 F12 108.4(11) . . ?
F11 C9 F10 111.1(13) . . ?
F11 C9 C4 112.1(11) . . ?
F10 C9 C4 107.5(9) . . ?
F3 C6 F1 109.1(11) . . ?
F3 C6 F2 103.5(9) . . ?
F3 C6 C1 114.1(7) . . ?
F1 C6 F2 105.2(10) . . ?
F1 C6 C1 113.6(7) . . ?
F2 C6 C1 110.5(8) . . ?
P1 Cu2 C11 159.3(6) . . ?
P1 Cu2 C12 158.6(6) . . ?
P1 Cu2 C15 146.7(4) . . ?
C11 Cu2 C12 34.8(8) . . ?
C11 Cu2 C15 36.4(4) . . ?
C15 Cu2 C12 54.1(7) . . ?
F25 C19 F26 82(2) . . ?
F25 C19 C14 117(2) . . ?
F27 C19 F25 120.3(19) . . ?
F27 C19 F26 97.1(14) . . ?
F27 C19 C14 122.0(17) . . ?
C14 C19 F26 99.3(16) . . ?
F16 C16 F18 109.3(16) . . ?
F16 C16 C11 109(2) . . ?
F18 C16 C11 107.7(14) . . ?
F17 C16 F16 107.6(18) . . ?
F17 C16 F18 105.5(18) . . ?
F17 C16 C11 117.3(13) . . ?
C16 C11 Cu2 115.3(11) . . ?
C12 C11 Cu2 79.2(13) . . ?
C12 C11 C16 133.2(14) . . ?
C12 C11 C15 98.7(16) . . ?
C15 C11 Cu2 72.9(8) . . ?
C15 C11 C16 127.9(17) . . ?
C11 C12 Cu2 66.0(11) . . ?
C11 C12 C17 113.7(16) . . ?
C13 C12 Cu2 85.2(14) . . ?
C13 C12 C11 120(2) . . ?
C13 C12 C17 126.4(19) . . ?
C17 C12 Cu2 115.0(12) . . ?
C11 C15 Cu2 70.7(9) . . ?
C11 C15 C14 107.3(12) . . ?
C11 C15 C20 128.6(16) . . ?
C14 C15 Cu2 83.2(7) . . ?
C20 C15 Cu2 124.6(9) . . ?
C20 C15 C14 122.2(15) . . ?
C19 C14 C15 124.1(17) . . ?
C13 C14 C19 126(2) . . ?
C13 C14 C15 110.0(13) . . ?
F28 C20 F15 96.9(12) . . ?
F28 C20 C15 117.8(15) . . ?
C15 C20 F15 105.0(14) . . ?
F29 C20 F15 125.8(15) . . ?
F29 C20 F28 100(2) . . ?
F29 C20 C15 111.1(13) . . ?
C12 C13 C18 123.2(18) . . ?
C14 C13 C12 104.1(18) . . ?
C14 C13 C18 132.0(17) . . ?
F20 C17 F19 104(2) . . ?
F20 C17 C12 112(2) . . ?
F21 C17 F20 107.0(19) . . ?
F21 C17 F19 106(2) . . ?
F21 C17 C12 117.6(14) . . ?
F19 C17 C12 108.7(17) . . ?
F23 C18 F22 100.4(14) . . ?
F23 C18 C13 113.9(16) . . ?
F24 C18 F23 122.9(18) . . ?
F24 C18 F22 88.9(14) . . ?
F24 C18 C13 115.2(15) . . ?
C13 C18 F22 109.8(14) . . ?
P1 Cu3 C25 157.1(5) . . ?
P1 Cu3 C24 164.8(6) . . ?
C25 Cu3 C24 38.0(5) . . ?
F41 C29 F39 82(2) . . ?
F41 C29 C24 117(2) . . ?
F40 C29 F41 120.3(19) . . ?
F40 C29 F39 97.1(14) . . ?
F40 C29 C24 122.0(17) . . ?
C24 C29 F39 99.3(16) . . ?
F30 C26 F32 109.3(16) . . ?
F30 C26 C21 109(2) . . ?
F32 C26 C21 107.7(14) . . ?
F31 C26 F30 107.6(18) . . ?
F31 C26 F32 105.5(18) . . ?
F31 C26 C21 117.3(13) . . ?
C22 C21 C26 133.2(14) . . ?
C22 C21 C25 98.7(16) . . ?
C25 C21 C26 127.9(17) . . ?
C21 C22 C27 113.7(16) . . ?
C23 C22 C21 120(2) . . ?
C23 C22 C27 126.4(19) . . ?
C21 C25 Cu3 86.9(9) . . ?
C21 C25 C24 107.3(12) . . ?
C21 C25 C30 128.6(16) . . ?
C24 C25 Cu3 76.3(7) . . ?
C30 C25 Cu3 115.7(9) . . ?
C30 C25 C24 122.2(15) . . ?
C29 C24 Cu3 108.3(11) . . ?
C29 C24 C25 124.1(17) . . ?
C25 C24 Cu3 65.7(7) . . ?
C23 C24 Cu3 89.7(10) . . ?
C23 C24 C29 126(2) . . ?
C23 C24 C25 110.0(13) . . ?
F42 C30 F15 125.8(15) . . ?
F42 C30 F43 100(2) . . ?
F42 C30 C25 111.1(13) . . ?
F43 C30 F15 96.9(12) . . ?
F43 C30 C25 117.8(15) . . ?
C25 C30 F15 105.0(14) . . ?
C22 C23 C28 123.2(18) . . ?
C24 C23 C22 104.1(18) . . ?
C24 C23 C28 132.0(17) . . ?
F34 C27 F33 104(2) . . ?
F34 C27 C22 112(2) . . ?
F35 C27 F34 107.0(19) . . ?
F35 C27 F33 106(2) . . ?
F35 C27 C22 117.6(14) . . ?
F33 C27 C22 108.7(17) . . ?
F36 C28 F38 100.4(14) . . ?
F36 C28 C23 113.9(16) . . ?
F37 C28 F36 122.9(18) . . ?
F37 C28 F38 88.9(14) . . ?
F37 C28 C23 115.2(15) . . ?
C23 C28 F38 109.8(14) . . ?

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
C32 P1 C31 C36 159.7(3) . . . . ?
C32 P1 C31 C34 44.7(3) . . . . ?
C32 P1 C31 C35 -78.7(3) . . . . ?
C32 P1 C33 C40 44.1(3) . . . . ?
C32 P1 C33 C41 166.9(3) . . . . ?
C32 P1 C33 C42 -77.5(3) . . . . ?
C31 P1 C33 C40 -77.9(3) . . . . ?
C31 P1 C33 C41 44.9(3) . . . . ?
C31 P1 C33 C42 160.5(3) . . . . ?
C33 P1 C31 C36 -78.4(3) . . . . ?
C33 P1 C31 C34 166.7(3) . . . . ?
C33 P1 C31 C35 43.2(3) . . . . ?
Cu1 P1 C31 C36 40.0(3) . . . . ?
Cu1 P1 C31 C34 -75.0(3) . . . . ?
Cu1 P1 C31 C35 161.6(3) . . . . ?
Cu1 P1 C33 C40 160.6(3) . . . . ?
Cu1 P1 C33 C41 -76.7(3) . . . . ?
Cu1 P1 C33 C42 38.9(3) . . . . ?
Cu1 C1 C5 C10 98.0(6) . . . . ?
Cu1 C1 C5 C4 -88.3(4) . . . . ?
Cu1 C1 C6 F3 138.3(8) . . . . ?
Cu1 C1 C6 F1 12.3(14) . . . . ?
Cu1 C1 C6 F2 -105.7(7) . . . . ?
Cu1 C5 C10 F15 161.8(8) . . . . ?
Cu1 C5 C10 F13 -81.3(9) . . . . ?
Cu1 C5 C10 F14 32.9(10) . . . . ?
Cu1 C5 C4 C3 -64.5(5) . . . . ?
Cu1 C5 C4 C9 113.1(7) . . . . ?
C3 C2 C1 Cu1 80.4(6) . . . . ?
C3 C2 C1 C5 3.6(8) . . . . ?
C3 C2 C1 C6 -158.4(7) . . . . ?
C3 C2 C7 F6 -39.4(15) . . . . ?
C3 C2 C7 F4 -162.1(8) . . . . ?
C3 C2 C7 F5 81.0(14) . . . . ?
C3 C4 C9 F12 108.3(11) . . . . ?
C3 C4 C9 F11 -130.0(12) . . . . ?
C3 C4 C9 F10 -7.6(14) . . . . ?
C2 C3 C4 C5 2.4(8) . . . . ?
C2 C3 C4 C9 -174.9(9) . . . . ?
C2 C3 C8 F8 -124.0(9) . . . . ?
C2 C3 C8 F7 -5.4(11) . . . . ?
C2 C3 C8 F9 113.2(11) . . . . ?
C2 C1 C5 Cu1 86.0(6) . . . . ?
C2 C1 C5 C10 -176.0(7) . . . . ?
C2 C1 C5 C4 -2.3(8) . . . . ?
C2 C1 C6 F3 29.5(13) . . . . ?
C2 C1 C6 F1 -96.5(13) . . . . ?
C2 C1 C6 F2 145.6(8) . . . . ?
C1 C2 C7 F6 132.2(12) . . . . ?
C1 C2 C7 F4 9.5(12) . . . . ?
C1 C2 C7 F5 -107.5(13) . . . . ?
C1 C5 C10 F15 89.2(11) . . . . ?
C1 C5 C10 F13 -154.0(7) . . . . ?
C1 C5 C10 F14 -39.8(10) . . . . ?
C1 C5 C4 C3 0.0(7) . . . . ?
C1 C5 C4 C9 177.6(7) . . . . ?
C5 C1 C6 F3 -129.6(10) . . . . ?
C5 C1 C6 F1 104.4(13) . . . . ?
C5 C1 C6 F2 -13.5(9) . . . . ?
C5 C4 C9 F12 -68.8(12) . . . . ?
C5 C4 C9 F11 52.9(14) . . . . ?
C5 C4 C9 F10 175.3(9) . . . . ?
C7 C2 C1 Cu1 -93.0(9) . . . . ?
C7 C2 C1 C5 -169.8(8) . . . . ?
C7 C2 C1 C6 28.2(14) . . . . ?
C10 C5 C4 C3 173.5(6) . . . . ?
C10 C5 C4 C9 -8.8(10) . . . . ?
C4 C3 C2 C1 -3.7(8) . . . . ?
C4 C3 C2 C7 169.3(9) . . . . ?
C4 C3 C8 F8 52.7(11) . . . . ?
C4 C3 C8 F7 171.3(7) . . . . ?
C4 C3 C8 F9 -70.1(12) . . . . ?
C4 C5 C10 F15 -83.0(11) . . . . ?
C4 C5 C10 F13 33.8(10) . . . . ?
C4 C5 C10 F14 148.0(8) . . . . ?
C8 C3 C2 C1 173.3(8) . . . . ?
C8 C3 C2 C7 -13.8(14) . . . . ?
C8 C3 C4 C5 -174.6(7) . . . . ?
C8 C3 C4 C9 8.1(12) . . . . ?
C6 C1 C5 Cu1 -112.3(6) . . . . ?
C6 C1 C5 C10 -14.3(9) . . . . ?
C6 C1 C5 C4 159.3(6) . . . . ?
Cu2 P1 C31 C36 33.1(3) . . . . ?
Cu2 P1 C31 C34 -81.8(3) . . . . ?
Cu2 P1 C31 C35 154.7(3) . . . . ?
Cu2 P1 C33 C40 170.2(3) . . . . ?
Cu2 P1 C33 C41 -67.0(3) . . . . ?
Cu2 P1 C33 C42 48.6(3) . . . . ?
Cu2 C11 C12 C13 68.8(19) . . . . ?
Cu2 C11 C12 C17 -108.0(15) . . . . ?
Cu2 C11 C15 C14 -76.1(9) . . . . ?
Cu2 C11 C15 C20 119.4(14) . . . . ?
Cu2 C12 C13 C14 61.9(13) . . . . ?
Cu2 C12 C13 C18 -126.6(17) . . . . ?
Cu2 C12 C17 F20 -116.5(19) . . . . ?
Cu2 C12 C17 F21 119.0(17) . . . . ?
Cu2 C12 C17 F19 -2(2) . . . . ?
Cu2 C15 C14 C19 111.2(14) . . . . ?
Cu2 C15 C14 C13 -65.2(12) . . . . ?
Cu2 C15 C20 F15 -134.2(9) . . . . ?
Cu2 C15 C20 F28 119.4(16) . . . . ?
Cu2 C15 C20 F29 5(3) . . . . ?
F25 C19 C14 C15 131(2) . . . . ?
F25 C19 C14 C13 -53(3) . . . . ?
F26 C19 C14 C15 -143.5(14) . . . . ?
F26 C19 C14 C13 32(2) . . . . ?
F27 C19 C14 C15 -39(3) . . . . ?
F27 C19 C14 C13 137(2) . . . . ?
F16 C16 C11 Cu2 -67.5(18) . . . . ?
F16 C16 C11 C12 -167(2) . . . . ?
F16 C16 C11 C15 20(2) . . . . ?
F18 C16 C11 Cu2 174.0(14) . . . . ?
F18 C16 C11 C12 75(3) . . . . ?
F18 C16 C11 C15 -99(2) . . . . ?
F17 C16 C11 Cu2 55.2(17) . . . . ?
F17 C16 C11 C12 -44(3) . . . . ?
F17 C16 C11 C15 142.7(17) . . . . ?
C19 C14 C13 C12 -179.3(17) . . . . ?
C19 C14 C13 C18 10(3) . . . . ?
C16 C11 C12 Cu2 115(2) . . . . ?
C16 C11 C12 C13 -176.5(19) . . . . ?
C16 C11 C12 C17 7(3) . . . . ?
C16 C11 C15 Cu2 -109.1(17) . . . . ?
C16 C11 C15 C14 174.8(15) . . . . ?
C16 C11 C15 C20 10(3) . . . . ?
C11 C12 C13 C14 3(3) . . . . ?
C11 C12 C13 C18 175(2) . . . . ?
C11 C12 C17 F20 -43(3) . . . . ?
C11 C12 C17 F21 -167.7(19) . . . . ?
C11 C12 C17 F19 72(3) . . . . ?
C11 C15 C14 C19 178.5(15) . . . . ?
C11 C15 C14 C13 2.1(17) . . . . ?
C11 C15 C20 F15 133.6(15) . . . . ?
C11 C15 C20 F28 27(3) . . . . ?
C11 C15 C20 F29 -87(2) . . . . ?
C12 C11 C15 Cu2 75.8(14) . . . . ?
C12 C11 C15 C14 -0.2(17) . . . . ?
C12 C11 C15 C20 -164.8(16) . . . . ?
C12 C13 C18 F23 65(3) . . . . ?
C12 C13 C18 F24 -145(2) . . . . ?
C12 C13 C18 F22 -47(2) . . . . ?
C15 C11 C12 Cu2 -70.6(9) . . . . ?
C15 C11 C12 C13 -2(2) . . . . ?
C15 C11 C12 C17 -178.6(14) . . . . ?
C15 C14 C13 C12 -3.0(19) . . . . ?
C15 C14 C13 C18 -173.4(17) . . . . ?
C14 C15 C20 F15 -28.9(16) . . . . ?
C14 C15 C20 F28 -135.2(19) . . . . ?
C14 C15 C20 F29 110(2) . . . . ?
C14 C13 C18 F23 -126(2) . . . . ?
C14 C13 C18 F24 24(3) . . . . ?
C14 C13 C18 F22 122(2) . . . . ?
C20 C15 C14 C19 -16(2) . . . . ?
C20 C15 C14 C13 167.9(13) . . . . ?
C13 C12 C17 F20 140(2) . . . . ?
C13 C12 C17 F21 16(3) . . . . ?
C13 C12 C17 F19 -105(3) . . . . ?
C17 C12 C13 C14 179.6(18) . . . . ?
C17 C12 C13 C18 -9(3) . . . . ?
Cu3 P1 C31 C36 50.3(3) . . . . ?
Cu3 P1 C31 C34 -64.6(3) . . . . ?
Cu3 P1 C31 C35 171.9(3) . . . . ?
Cu3 P1 C33 C40 162.0(3) . . . . ?
Cu3 P1 C33 C41 -75.3(3) . . . . ?
Cu3 P1 C33 C42 40.3(4) . . . . ?
Cu3 C25 C24 C29 96.2(14) . . . . ?
Cu3 C25 C24 C23 -80.2(12) . . . . ?
Cu3 C25 C30 F15 -118.5(9) . . . . ?
Cu3 C25 C30 F42 20(3) . . . . ?
Cu3 C25 C30 F43 135.1(16) . . . . ?
Cu3 C24 C23 C22 -66.9(15) . . . . ?
Cu3 C24 C23 C28 123(2) . . . . ?
F41 C29 C24 Cu3 -157(2) . . . . ?
F41 C29 C24 C25 131(2) . . . . ?
F41 C29 C24 C23 -53(3) . . . . ?
F39 C29 C24 Cu3 -71.0(16) . . . . ?
F39 C29 C24 C25 -143.5(14) . . . . ?
F39 C29 C24 C23 32(2) . . . . ?
F30 C26 C21 C22 -167(2) . . . . ?
F30 C26 C21 C25 20(2) . . . . ?
F32 C26 C21 C22 75(3) . . . . ?
F32 C26 C21 C25 -99(2) . . . . ?
F31 C26 C21 C22 -44(3) . . . . ?
F31 C26 C21 C25 142.7(17) . . . . ?
C29 C24 C23 C22 -179.3(17) . . . . ?
C29 C24 C23 C28 10(3) . . . . ?
C26 C21 C22 C23 -176.5(19) . . . . ?
C26 C21 C22 C27 7(3) . . . . ?
C26 C21 C25 Cu3 -110.5(16) . . . . ?
C26 C21 C25 C24 174.8(15) . . . . ?
C26 C21 C25 C30 10(3) . . . . ?
C21 C22 C23 C24 3(3) . . . . ?
C21 C22 C23 C28 175(2) . . . . ?
C21 C22 C27 F34 -43(3) . . . . ?
C21 C22 C27 F35 -167.7(19) . . . . ?
C21 C22 C27 F33 72(3) . . . . ?
C21 C25 C24 Cu3 82.3(10) . . . . ?
C21 C25 C24 C29 178.5(15) . . . . ?
C21 C25 C24 C23 2.1(17) . . . . ?
C21 C25 C30 F15 133.6(15) . . . . ?
C21 C25 C30 F42 -87(2) . . . . ?
C21 C25 C30 F43 27(3) . . . . ?
C22 C21 C25 Cu3 74.4(14) . . . . ?
C22 C21 C25 C24 -0.2(17) . . . . ?
C22 C21 C25 C30 -164.8(16) . . . . ?
C22 C23 C28 F36 65(3) . . . . ?
C22 C23 C28 F37 -145(2) . . . . ?
C22 C23 C28 F38 -47(2) . . . . ?
F40 C29 C24 Cu3 33(2) . . . . ?
F40 C29 C24 C25 -39(3) . . . . ?
F40 C29 C24 C23 137(2) . . . . ?
C25 C21 C22 C23 -2(2) . . . . ?
C25 C21 C22 C27 -178.6(14) . . . . ?
C25 C24 C23 C22 -3.0(19) . . . . ?
C25 C24 C23 C28 -173.4(17) . . . . ?
C24 C25 C30 F15 -28.9(16) . . . . ?
C24 C25 C30 F42 110(2) . . . . ?
C24 C25 C30 F43 -135.2(19) . . . . ?
C24 C23 C28 F36 -126(2) . . . . ?
C24 C23 C28 F37 24(3) . . . . ?
C24 C23 C28 F38 122(2) . . . . ?
C30 C25 C24 Cu3 -112.0(12) . . . . ?
C30 C25 C24 C29 -16(2) . . . . ?
C30 C25 C24 C23 167.9(13) . . . . ?
C23 C22 C27 F34 140(2) . . . . ?
C23 C22 C27 F35 16(3) . . . . ?
C23 C22 C27 F33 -105(3) . . . . ?
C27 C22 C23 C24 179.6(18) . . . . ?
C27 C22 C23 C28 -9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 2309685'
loop_
_audit_author_name
_audit_author_address
'Robin Sievers'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H27 Ag F15 P'
_chemical_formula_sum            'C22 H27 Ag F15 P'
_chemical_formula_weight         715.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_cell_length_a                   9.4791(8)
_cell_length_b                   10.7301(9)
_cell_length_c                   14.7059(13)
_cell_angle_alpha                90.169(3)
_cell_angle_beta                 90.230(3)
_cell_angle_gamma                116.097(3)
_cell_volume                     1343.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    105
_cell_measurement_theta_max      28.373
_cell_measurement_theta_min      2.393
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.913
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      105
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6361
_reflns_number_total             6637
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.082
_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
_refine_special_details          'Refined as a 2-component twin.,Twin'
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.61373(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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.75295
2 0.24705

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1_twin_smr
_database_code_depnum_ccdc_archive 'CCDC 2309686'
loop_
_audit_author_name
_audit_author_address
'Robin Sievers'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H27 Au F15 P'
_chemical_formula_sum            'C22 H27 Au F15 P'
_chemical_formula_weight         804.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   10.7338(3)
_cell_length_b                   17.1617(6)
_cell_length_c                   17.3230(6)
_cell_angle_alpha                112.2220(10)
_cell_angle_beta                 102.5950(10)
_cell_angle_gamma                104.5520(10)
_cell_volume                     2679.07(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    105
_cell_measurement_theta_max      72.38
_cell_measurement_theta_min      4.42
_shelx_estimated_absorpt_T_max   0.380
_shelx_estimated_absorpt_T_min   0.380
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_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
_diffrn_ambient_temperature      105.00
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9776
_reflns_number_total             10209
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.147
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.126
_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
_refine_special_details          'Refined as a 2-component twin.,Twin'
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94546
2 0.05454

