# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_asw25007_autored
_database_code_depnum_ccdc_archive 'CCDC 2493494'
loop_
_audit_author_name
_audit_author_address
'Chloe Johnson'
;University of York
United Kingdom
;
_audit_update_record             
;
2025-10-06 deposited with the CCDC.	2025-10-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_asw25007_autored    
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From Au1            11.46 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
_vrf_PLAT972_asw25007_autored    
;
PROBLEM: Check Calcd Resid. Dens.  0.94Ang From Au1            -7.60 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
_vrf_PLAT097_asw25007_autored    
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      11.34 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
_vrf_PLAT971_asw25007_autored_2  
;
PROBLEM: Check Calcd Resid. Dens.  0.34Ang From Au1             3.41 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
_vrf_PLAT971_asw25007_autored_3  
;
PROBLEM: Check Calcd Resid. Dens.  0.97Ang From Cl2             2.63 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
_vrf_PLAT972_asw25007_autored_2  
;
PROBLEM: Check Calcd Resid. Dens.  0.36Ang From Au1            -3.16 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
_vrf_PLAT972_asw25007_autored_3  
;
PROBLEM: Check Calcd Resid. Dens.  0.44Ang From Au1            -2.99 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
# Added during the CSD deposition process: Monday 06 October 2025 02:01 PM
# end Validation Reply Form

_audit_creation_date             2025-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H75 Au Cl0.828 P, C32 H12 B F24, 0.972(N), C1.532 H0.833 F0.382'
_chemical_formula_sum            'C93.53 H87.83 Au B Cl0.83 F24.38 N0.97 P'
_chemical_formula_weight         1956.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         Au1P1B1F24N1Cl1C90H90
_chemical_oxdiff_usercomment     CJ507
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 '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      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                   14.81560(10)
_cell_length_b                   33.8381(3)
_cell_length_c                   19.0978(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.3380(10)
_cell_angle_gamma                90
_cell_volume                     9088.12(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29176
_cell_measurement_temperature    110.01(10)
_cell_measurement_theta_max      77.0070
_cell_measurement_theta_min      2.7620
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.629
_exptl_absorpt_coefficient_mu    4.259
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3953
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 2 0.0212
-1 -2 2 0.0425
-2 -2 1 0.0481
-2 -1 0 0.0454
-1 1 -2 0.0265
2 2 -1 0.0446
1 -1 1 0.0256
0 -19 6 0.0330
1 2 0 0.0360
-3 15 -7 0.0244
0 -1 0 0.0350
0 1 0 0.0301
2 -2 1 0.0301
0 2 1 0.0186
0 -2 -1 0.0297
2 1 1 0.0241
0 -1 2 0.0216

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0001 -1.0003 2.0001 0.0196 0.1241 0.1972
-1.0005 -1.9997 2.0001 0.0439 0.1879 -0.0158
-2.0007 -1.9994 1.0000 0.0317 0.1492 -0.1688
-2.0006 -0.9994 -0.0000 0.0244 0.0638 -0.2130
-1.0001 1.0003 -2.0001 -0.0196 -0.1241 -0.1972
2.0007 1.9994 -1.0000 -0.0317 -0.1492 0.1688
1.0003 -1.0003 1.0000 -0.0220 0.0683 0.1483
-0.2229 -18.7410 6.2191 -0.3767 0.9062 0.1920
1.0002 1.9996 0.0001 0.0392 -0.0764 0.1136
-3.0172 14.7523 -6.6763 0.3160 -0.7580 -0.5706
0.0000 -1.0000 -0.0000 -0.0342 0.0296 -0.0047
-0.0000 1.0000 0.0000 0.0342 -0.0296 0.0047
2.0006 -2.0005 1.0000 -0.0855 0.0808 0.2477
-0.0002 1.9999 1.0002 0.1100 -0.0035 0.0584
0.0002 -1.9999 -1.0002 -0.1100 0.0035 -0.0584
2.0005 0.9994 1.0001 0.0172 -0.0081 0.2619
-0.0002 -1.0000 2.0001 0.0489 0.1412 0.0931

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72897
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.387
_diffrn_reflns_theta_min         2.612
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00  87.00   0.50    4.00    --   48.70 152.00 -19.00   50
  2  ω     56.00  81.00   0.50    4.00    --   48.70-122.00  98.00   50
  3  ω    -81.00 -56.00   0.50    4.00    --  -49.95 122.00 179.00   50
  4  ω   -118.00 -57.00   0.50    4.00    --  -49.95-152.00 -62.00  122
  5  ω   -144.00-119.00   0.50    4.00    --  -92.27-122.00  98.00   50
  6  ω   -110.00 -68.00   0.50    4.00    --  -92.27-152.00 -62.00   84
  7  ω   -103.00 -78.00   0.50    4.00    --  -92.27 152.00 -19.00   50
  8  ω   -108.00 -82.00   0.50    4.00    --  -92.27 122.00 179.00   52
  9  ω    102.00 127.00   0.50    4.00    --  103.47 122.00 179.00   50
 10  ω     71.00 125.00   0.50    4.00    --  111.41-152.00 -62.00  108
 11  ω    103.00 128.00   0.50    4.00    --  111.41 122.00 179.00   50
 12  ω     62.00  91.00   0.50    4.00    --  111.41-122.00  98.00   58
 13  ω     85.00 110.00   0.50    4.00    --  111.41 152.00 -19.00   50
 14  ω    -29.00  42.00   0.50    4.00    --   48.70 -38.00-150.00  142
 15  ω    -11.00  23.00   0.50    4.00    --   48.70 -19.00 150.00   68
 16  ω     86.00 121.00   0.50    4.00    --   48.70 125.00 120.00   70
 17  ω    -29.00  27.00   0.50    4.00    --   48.70 -19.00 -90.00  112
 18  ω    -98.00 -73.00   0.50    4.00    --  -92.27-125.00  60.00   50
 19  ω    -49.00 -18.00   0.50    4.00    --  -92.27  45.00 -30.00   62
 20  ω   -163.00-133.00   0.50    4.00    --  -92.27-125.00  60.00   60
 21  ω    -48.00 -18.00   0.50    4.00    --  -92.27  45.00 -90.00   60
 22  ω    -50.00 -16.00   0.50    4.00    --  -92.27  45.00 -60.00   68
 23  ω    -50.00 -16.00   0.50    4.00    --  -92.27  45.00   0.00   68
 24  ω    -47.00 -18.00   0.50    4.00    --  -92.27  45.00  30.00   58
 25  ω    -50.00 -18.00   0.50    4.00    --  -92.27  45.00  60.00   64
 26  ω   -119.00 -69.00   0.50    4.00    --  -99.00 137.00  66.78  100
 27  ω     39.00  82.00   0.50    4.00    --  103.47 -95.00  90.00   86
 28  ω     35.00  99.00   0.50    4.00    --  103.47 -77.00 -90.00  128
 29  ω     91.00 171.00   0.50    4.00    --  111.41  30.00   0.00  160
 30  ω     39.00  67.00   0.50    4.00    --  111.41 -61.00 -30.00   56
 31  ω     52.00 102.00   0.50    4.00    --  111.41-125.00-180.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15488
_reflns_number_total             18509
_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       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         11.339
_refine_diff_density_min         -7.807
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1274
_refine_ls_number_reflns         18509
_refine_ls_number_restraints     405
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0950
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+143.6470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.1930
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C95-C100 = C95-C96 = C100-C99
 1.39 with sigma of 0.02
 C95-F25 = C100-F26
 1.35 with sigma of 0.02
 C99-C98 = C98-C97 = C97-C96
 1.4 with sigma of 0.02
 C95-C99 = C99-C97 = C98-C96
 2.42 with sigma of 0.04
 C95-F26
 2.37 with sigma of 0.04
 C95-C97 = C100-C98
 2.4 with sigma of 0.04
 C48-C46 \\sim C49A-C46 \\sim C49-C46 \\sim C47A-C46 \\sim C47-C46 \\sim
C48A-C46
 with sigma of 0.02
 C4-C5 \\sim C4-C5A
 with sigma of 0.02
 C4-C6 \\sim C4-C6A
 with sigma of 0.02
 C6A-C4 \\sim C6-C4 \\sim C5A-C4 \\sim C5-C4 \\sim C7-C4
 with sigma of 0.02
 F16-F17 \\sim F17-F18 \\sim F18-F16 \\sim F16A-F17A \\sim F17A-F18A \\sim
F16A-F18A
 with sigma of 0.04
 F16A-C85 \\sim F17-C85 \\sim F17A-C85 \\sim F18-C85 \\sim F18A-C85 \\sim
F16-C85
 with sigma of 0.02
 C95-F25 \\sim C100-F26
 with sigma of 0.02
 C95-C96 \\sim C97-C96 \\sim C95-C100 \\sim C98-C97 \\sim C99-C98 \\sim C100-C99
 with sigma of 0.02
 C95-F26 \\sim C99-F26 \\sim C100-F25 \\sim C96-F25
 with sigma of 0.04
 C98-C96 \\sim C99-C97 \\sim C100-C98 \\sim C95-C99 \\sim C100-C96 \\sim C95-C97
 with sigma of 0.04
3. Restrained planarity
 C95, C100, C99, C98, C97, C96, F25, F26
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C6A \\sim C6 \\sim C5A \\sim C5 \\sim C7 \\sim C4: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
F16A \\sim F16 \\sim C85 \\sim F18A \\sim F18 \\sim F17A \\sim F17: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C95 \\sim C100 \\sim C99 \\sim C98 \\sim C97 \\sim C96 \\sim F25 \\sim F26:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C20 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C19 \\sim C1 \\sim C2 \\sim
C3 \\sim C8 \\sim C9 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C95, C100, C99, C98, C97, C96, F25, F26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(1)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 1-FVAR(2)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(2)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(3)
 Sof(F17)=Sof(F18)=Sof(F16)=FVAR(3)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C44(H44), C68(H68), C74(H74), C66(H66), C22(H22), C80(H80), C82(H82),
 C41(H41), C76(H76), C13(H13), C51(H51), C50(H50), C84(H84), C72(H72), C12(H12),
  C42(H42), C92(H92), C88(H88), C33(H33), C19(H19), C64(H64), C54(H54),
 C36(H36), C61(H61), C20(H20), C29(H29), C28(H28), C62(H62), C8(H8), C55(H55),
 C90(H90), C9(H9), C99(H99), C98(H98), C97(H97), C96(H96)
7.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C), C59(H59A,H59B,H59C), C5(H5A,H5B,H5C), C58(H58A,H58B,H58C), C60(H60A,
 H60B,H60C), C6(H6A,H6B,H6C), C39(H39A,H39B,H39C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C38(H38A,H38B,H38C), C25(H25A,H25B,H25C), C40(H40A,H40B,
 H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C47(H47A,H47B,H47C),
 C48A(H48D,H48E,H48F), C47A(H47D,H47E,H47F), C49A(H49D,H49E,H49F), C6A(H6AA,
 H6AB,H6AC), C5A(H5AA,H5AB,H5AC)
;
_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
Au1 Au 0.75097(3) 0.73115(2) 0.96129(2) 0.04380(12) Uani 1 1 d . . . . .
P1 P 0.66974(12) 0.67846(5) 0.97822(9) 0.0245(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8427(2) 0.78504(8) 0.95006(18) 0.0558(10) Uani 0.828(9) 1 d . . . A 1
F7 F 1.2001(3) 0.52605(15) 0.7071(3) 0.0485(12) Uani 1 1 d . . . . .
F9 F 1.1566(4) 0.47442(14) 0.6416(3) 0.0529(13) Uani 1 1 d . . . . .
F4 F 0.7810(4) 0.73974(15) 0.6017(3) 0.0571(14) Uani 1 1 d . . . . .
F11 F 0.8817(4) 0.60686(17) 0.3919(3) 0.0550(13) Uani 1 1 d . . . . .
F10 F 1.0076(4) 0.57936(17) 0.3823(3) 0.0552(14) Uani 1 1 d . . . . .
F5 F 0.9133(3) 0.70914(15) 0.6426(3) 0.0518(13) Uani 1 1 d . . . . .
F3 F 0.5521(4) 0.65380(17) 0.7084(3) 0.0575(14) Uani 1 1 d . . . . .
F23 F 0.5751(4) 0.5317(2) 0.3467(3) 0.0684(17) Uani 1 1 d . . . . .
F6 F 0.8325(5) 0.70588(17) 0.5278(3) 0.0639(15) Uani 1 1 d . . . . .
F1 F 0.5023(4) 0.60612(17) 0.6360(4) 0.0649(16) Uani 1 1 d . . . . .
F14 F 1.0573(4) 0.61931(17) 0.8609(3) 0.0686(17) Uani 1 1 d . . . . .
F12 F 1.0197(4) 0.63131(16) 0.4487(3) 0.0598(15) Uani 1 1 d . . . . .
F2 F 0.4871(4) 0.6650(2) 0.5943(4) 0.083(2) Uani 1 1 d . . . . .
F24 F 0.5003(4) 0.5584(2) 0.4146(3) 0.077(2) Uani 1 1 d . . . . .
F8 F 1.2342(4) 0.52003(19) 0.6073(3) 0.0690(18) Uani 1 1 d . . . . .
F22 F 0.4666(4) 0.4990(2) 0.3738(3) 0.080(2) Uani 1 1 d . . . . .
F15 F 1.0492(5) 0.5892(2) 0.9557(3) 0.084(2) Uani 1 1 d . . . . .
F19 F 0.7055(5) 0.40417(19) 0.6271(4) 0.0792(19) Uani 1 1 d . . . . .
F20 F 0.7932(5) 0.3984(2) 0.5600(5) 0.097(3) Uani 1 1 d . . . . .
F17 F 0.7292(5) 0.4634(2) 0.8174(4) 0.070(2) Uani 0.840(9) 1 d D U P B 1
F21 F 0.6424(6) 0.3897(2) 0.5155(5) 0.111(3) Uani 1 1 d . . . . .
C2 C 0.7551(5) 0.6173(2) 1.0718(4) 0.0290(14) Uani 1 1 d . U . . .
H2 H 0.735490 0.602240 1.027583 0.035 Uiso 1 1 calc R U . . .
F13 F 1.1346(4) 0.5662(2) 0.8941(5) 0.095(3) Uani 1 1 d . . . . .
C45 C 0.5830(5) 0.5762(2) 0.8619(4) 0.0290(15) Uani 1 1 d . . . . .
C44 C 0.5923(5) 0.60978(19) 0.9059(4) 0.0245(13) Uani 1 1 d . . . . .
H44 H 0.547197 0.613929 0.931183 0.029 Uiso 1 1 calc R U . . .
F18 F 0.8674(6) 0.4438(2) 0.8742(6) 0.081(3) Uani 0.840(9) 1 d D U P B 1
C52 C 0.7314(5) 0.6322(2) 0.8769(4) 0.0262(14) Uani 1 1 d . . . . .
F16 F 0.7970(7) 0.4865(2) 0.9223(4) 0.078(3) Uani 0.840(9) 1 d D U P B 1
C1 C 0.7293(5) 0.6568(2) 1.0687(4) 0.0258(13) Uani 1 1 d . U . . .
C68 C 0.8194(5) 0.6335(2) 0.6143(4) 0.0320(16) Uani 1 1 d . . . . .
H68 H 0.881447 0.632615 0.609698 0.038 Uiso 1 1 calc R U . . .
C35 C 0.5755(5) 0.7873(2) 0.7732(4) 0.0354(17) Uani 1 1 d . . . . .
C73 C 1.0740(5) 0.5337(2) 0.5966(4) 0.0316(15) Uani 1 1 d . . . . .
C74 C 1.0638(6) 0.5529(2) 0.5310(4) 0.0346(16) Uani 1 1 d . . . . .
H74 H 1.113608 0.552742 0.509567 0.042 Uiso 1 1 calc R U . . .
C43 C 0.6644(5) 0.63753(19) 0.9146(4) 0.0247(13) Uani 1 1 d . . . . .
C53 C 0.8096(5) 0.6602(2) 0.8793(4) 0.0279(14) Uani 1 1 d . . . . .
C14 C 0.7193(5) 0.8046(2) 1.1711(4) 0.0323(15) Uani 1 1 d . U . . .
C10 C 0.7555(5) 0.6795(2) 1.1345(4) 0.0306(14) Uani 1 1 d . U . . .
C63 C 0.7768(5) 0.5979(2) 0.6246(4) 0.0303(15) Uani 1 1 d . . . . .
C3 C 0.8084(5) 0.5984(2) 1.1366(4) 0.0303(14) Uani 1 1 d . U . . .
C31 C 0.5161(5) 0.7384(2) 0.8719(4) 0.0287(15) Uani 1 1 d . . . . .
C66 C 0.6848(5) 0.6727(2) 0.6171(4) 0.0359(17) Uani 1 1 d . . . . .
H66 H 0.653282 0.697495 0.613225 0.043 Uiso 1 1 calc R U . . .
C75 C 0.9795(6) 0.5726(2) 0.4972(4) 0.0351(17) Uani 1 1 d . . . . .
C22 C 0.5100(5) 0.6638(2) 1.0202(4) 0.0301(15) Uani 1 1 d . . . . .
H22 H 0.550645 0.645277 1.052342 0.036 Uiso 1 1 calc R U . . .
C71 C 0.9145(5) 0.5540(2) 0.5960(4) 0.0300(15) Uani 1 1 d . . . . .
C81 C 0.8561(6) 0.5085(2) 0.8280(4) 0.0350(17) Uani 1 1 d . . . . .
C80 C 0.8224(5) 0.5151(2) 0.7524(4) 0.0311(15) Uani 1 1 d . . . . .
H80 H 0.770564 0.499684 0.723183 0.037 Uiso 1 1 calc R U . . .
C82 C 0.9298(6) 0.5309(2) 0.8733(4) 0.0379(18) Uani 1 1 d . . . . .
H82 H 0.952548 0.526502 0.925006 0.046 Uiso 1 1 calc R U . . .
C41 C 0.5322(6) 0.8032(2) 0.8215(4) 0.0382(18) Uani 1 1 d . . . . .
H41 H 0.522396 0.830933 0.821762 0.046 Uiso 1 1 calc R U . . .
C76 C 0.9058(5) 0.5727(2) 0.5284(4) 0.0330(16) Uani 1 1 d . . . . .
H76 H 0.848043 0.585803 0.503073 0.040 Uiso 1 1 calc R U . . .
C13 C 0.6409(5) 0.7795(2) 1.1435(4) 0.0338(15) Uani 1 1 d . U . . .
H13 H 0.578717 0.789904 1.134720 0.041 Uiso 1 1 calc R U . . .
C51 C 0.7213(5) 0.5986(2) 0.8320(4) 0.0335(16) Uani 1 1 d . . . . .
H51 H 0.765253 0.594389 0.805668 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5460(5) 0.68624(19) 0.9732(4) 0.0242(13) Uani 1 1 d . . . . .
C50 C 0.6493(5) 0.5714(2) 0.8250(4) 0.0341(16) Uani 1 1 d . . . . .
H50 H 0.645191 0.548994 0.794191 0.041 Uiso 1 1 calc R U . . .
C84 C 0.9370(5) 0.5659(2) 0.7648(4) 0.0317(15) Uani 1 1 d . . . . .
H84 H 0.966237 0.585713 0.743965 0.038 Uiso 1 1 calc R U . . .
C72 C 1.0005(5) 0.5343(2) 0.6284(4) 0.0314(15) Uani 1 1 d . . . . .
H72 H 1.009487 0.520790 0.673642 0.038 Uiso 1 1 calc R U . . .
C87 C 0.7504(5) 0.5227(2) 0.5781(4) 0.0333(16) Uani 1 1 d . . . . .
C67 C 0.7748(5) 0.6700(2) 0.6104(4) 0.0326(16) Uani 1 1 d . . . . .
C77 C 1.1655(6) 0.5136(2) 0.6368(5) 0.0386(18) Uani 1 1 d . . . . .
C12 C 0.6515(6) 0.7399(2) 1.1285(4) 0.0364(16) Uani 1 1 d . U . . .
H12 H 0.596692 0.723662 1.110452 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5032(6) 0.7794(2) 0.8692(4) 0.0356(17) Uani 1 1 d . . . . .
H42 H 0.473480 0.791270 0.901292 0.043 Uiso 1 1 calc R U . . .
C83 C 0.9694(5) 0.5600(2) 0.8403(4) 0.0338(16) Uani 1 1 d . . . . .
C79 C 0.8617(5) 0.5435(2) 0.7178(4) 0.0279(14) Uani 1 1 d . . . . .
C92 C 0.6750(5) 0.5349(3) 0.5153(4) 0.0391(18) Uani 1 1 d . . . . .
H92 H 0.666408 0.562385 0.504970 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7407(5) 0.7237(2) 1.1396(4) 0.0280(14) Uani 1 1 d . U . . .
C88 C 0.7600(6) 0.4819(2) 0.5880(4) 0.0372(18) Uani 1 1 d . . . . .
H88 H 0.811628 0.471832 0.627213 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5570(5) 0.7224(2) 0.8221(4) 0.0326(16) Uani 1 1 d . . . . .
H33 H 0.564962 0.694624 0.820727 0.039 Uiso 1 1 calc R U . . .
C32 C 0.4861(5) 0.7138(2) 0.9253(4) 0.0293(15) Uani 1 1 d . . . . .
C19 C 0.8084(6) 0.7875(2) 1.1804(5) 0.0408(17) Uani 1 1 d . U . . .
H19 H 0.863594 0.803522 1.197193 0.049 Uiso 1 1 calc R U . . .
C64 C 0.6865(5) 0.6019(2) 0.6333(4) 0.0339(16) Uani 1 1 d . . . . .
H64 H 0.654948 0.578886 0.642015 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4171(6) 0.6677(2) 1.0216(4) 0.0353(17) Uani 1 1 d . . . . .
C15 C 0.7130(6) 0.8476(2) 1.1926(5) 0.0424(19) Uani 1 1 d . . . . .
C56 C 0.9565(5) 0.7128(3) 0.8771(4) 0.0381(18) Uani 1 1 d . . . . .
C54 C 0.8089(6) 0.6795(3) 0.8154(4) 0.042(2) Uani 1 1 d . . . . .
H54 H 0.759002 0.674318 0.770947 0.051 Uiso 1 1 calc R U . . .
C36 C 0.5864(6) 0.7463(2) 0.7744(4) 0.0370(17) Uani 1 1 d . . . . .
H36 H 0.614949 0.734423 0.741506 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8371(5) 0.5550(2) 1.1338(4) 0.0408(18) Uani 1 1 d D U . . .
C65 C 0.6417(5) 0.6382(2) 0.6298(4) 0.0354(17) Uani 1 1 d . . . . .
C85 C 0.8146(6) 0.4762(3) 0.8617(5) 0.053(2) Uani 1 1 d D U . . .
C61 C 0.9603(6) 0.6919(3) 0.9396(5) 0.048(2) Uani 1 1 d . . . . .
H61 H 1.013593 0.695193 0.982639 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8185(5) 0.7477(2) 1.1659(4) 0.0365(16) Uani 1 1 d . U . . .
H20 H 0.880377 0.737085 1.174243 0.044 Uiso 1 1 calc R U . . .
C46 C 0.5043(5) 0.5461(2) 0.8550(4) 0.0382(18) Uani 1 1 d D . . . .
C29 C 0.3944(5) 0.7184(2) 0.9286(5) 0.0393(18) Uani 1 1 d . . . . .
H29 H 0.353984 0.737539 0.897892 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3603(6) 0.6959(2) 0.9752(5) 0.0410(19) Uani 1 1 d . . . . .
H28 H 0.296977 0.699840 0.975564 0.049 Uiso 1 1 calc R U . . .
C62 C 0.8881(6) 0.6661(3) 0.9416(4) 0.043(2) Uani 1 1 d . . . . .
H62 H 0.892397 0.652361 0.985934 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6130(7) 0.8127(3) 0.7218(5) 0.045(2) Uani 1 1 d . . . . .
C91 C 0.6134(6) 0.5085(3) 0.4686(5) 0.045(2) Uani 1 1 d . . . . .
C78 C 0.9709(6) 0.5968(3) 0.4300(4) 0.043(2) Uani 1 1 d . . . . .
C16 C 0.6096(6) 0.8613(2) 1.1761(6) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.575238 0.857508 1.123555 0.075 Uiso 1 1 calc R U . . .
H16B H 0.608596 0.889354 1.188570 0.075 Uiso 1 1 calc R U . . .
H16C H 0.578924 0.845800 1.205597 0.075 Uiso 1 1 calc R U . . .
C8 C 0.8311(6) 0.6207(2) 1.2005(4) 0.0436(18) Uani 1 1 d . U . . .
H8 H 0.865147 0.608738 1.246197 0.052 Uiso 1 1 calc R U . . .
C69 C 0.5468(6) 0.6409(3) 0.6410(5) 0.0413(19) Uani 1 1 d . . . . .
C55 C 0.8793(6) 0.7061(3) 0.8147(4) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.874690 0.720058 0.770549 0.053 Uiso 1 1 calc R U . . .
C89 C 0.6959(6) 0.4554(3) 0.5419(5) 0.045(2) Uani 1 1 d . . . . .
C70 C 0.8246(6) 0.7060(2) 0.5953(5) 0.0414(19) Uani 1 1 d . . . . .
C24 C 0.3816(6) 0.6427(3) 1.0750(5) 0.046(2) Uani 1 1 d . . . . .
C86 C 1.0518(7) 0.5834(3) 0.8878(5) 0.048(2) Uani 1 1 d . . . . .
C94 C 0.5388(7) 0.5245(4) 0.4017(5) 0.059(3) Uani 1 1 d . . . . .
C7 C 0.9195(6) 0.5434(3) 1.2020(4) 0.045(2) Uani 1 1 d D U . . .
H7A H 0.974851 0.560044 1.205100 0.067 Uiso 1 1 calc R U . . .
H7B H 0.935883 0.515633 1.198156 0.067 Uiso 1 1 calc R U . . .
H7C H 0.900618 0.547204 1.246279 0.067 Uiso 1 1 calc R U . . .
C90 C 0.6226(6) 0.4684(3) 0.4817(5) 0.051(2) Uani 1 1 d . . . . .
H90 H 0.579811 0.450265 0.450117 0.061 Uiso 1 1 calc R U . . .
C57 C 1.0362(6) 0.7409(3) 0.8735(5) 0.048(2) Uani 1 1 d . . . . .
C9 C 0.8051(6) 0.6601(2) 1.1992(4) 0.0422(18) Uani 1 1 d . U . . .
H9 H 0.821975 0.674327 1.244304 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7630(7) 0.8519(3) 1.2761(6) 0.063(3) Uani 1 1 d . . . . .
H18A H 0.734322 0.833591 1.302821 0.094 Uiso 1 1 calc R U . . .
H18B H 0.755856 0.879053 1.291288 0.094 Uiso 1 1 calc R U . . .
H18C H 0.830750 0.845718 1.287393 0.094 Uiso 1 1 calc R U . . .
C17 C 0.7617(7) 0.8747(3) 1.1520(7) 0.065(3) Uani 1 1 d . . . . .
H17A H 0.827614 0.866144 1.161378 0.098 Uiso 1 1 calc R U . . .
H17B H 0.760917 0.901882 1.169590 0.098 Uiso 1 1 calc R U . . .
H17C H 0.727864 0.873600 1.098927 0.098 Uiso 1 1 calc R U . . .
C59 C 0.9988(7) 0.7756(3) 0.8225(6) 0.069(3) Uani 1 1 d . . . . .
H59A H 0.963958 0.765797 0.773076 0.103 Uiso 1 1 calc R U . . .
H59B H 1.052179 0.792006 0.820007 0.103 Uiso 1 1 calc R U . . .
H59C H 0.956091 0.791348 0.841431 0.103 Uiso 1 1 calc R U . . .
C5 C 0.882(2) 0.5514(9) 1.0713(12) 0.045(5) Uani 0.57(6) 1 d D U P C 1
H5A H 0.834860 0.557939 1.023953 0.068 Uiso 0.57(6) 1 calc R U P C 1
H5B H 0.904948 0.524337 1.069585 0.068 Uiso 0.57(6) 1 calc R U P C 1
H5C H 0.936123 0.569781 1.080626 0.068 Uiso 0.57(6) 1 calc R U P C 1
B030 B 0.8259(6) 0.5542(3) 0.6295(4) 0.0298(17) Uani 1 1 d . . . . .
C93 C 0.7085(8) 0.4127(3) 0.5601(7) 0.063(3) Uani 1 1 d . . . . .
C58 C 1.1046(8) 0.7172(4) 0.8401(7) 0.076(3) Uani 1 1 d . . . . .
H58A H 1.129780 0.694114 0.871064 0.114 Uiso 1 1 calc R U . . .
H58B H 1.157323 0.734288 0.838496 0.114 Uiso 1 1 calc R U . . .
H58C H 1.069232 0.708493 0.790067 0.114 Uiso 1 1 calc R U . . .
C60 C 1.0951(8) 0.7549(4) 0.9486(6) 0.070(3) Uani 1 1 d . . . . .
H60A H 1.054755 0.769536 0.971564 0.104 Uiso 1 1 calc R U . . .
H60B H 1.145965 0.772206 0.943942 0.104 Uiso 1 1 calc R U . . .
H60C H 1.123149 0.732070 0.979392 0.104 Uiso 1 1 calc R U . . .
C6 C 0.7498(14) 0.5281(7) 1.117(2) 0.054(6) Uani 0.57(6) 1 d D U P C 1
H6A H 0.718958 0.531331 1.154654 0.081 Uiso 0.57(6) 1 calc R U P C 1
H6B H 0.769662 0.500509 1.115596 0.081 Uiso 0.57(6) 1 calc R U P C 1
H6C H 0.705043 0.535154 1.068366 0.081 Uiso 0.57(6) 1 calc R U P C 1
C39 C 0.6038(11) 0.8562(4) 0.7344(8) 0.091(4) Uani 1 1 d . . . . .
H39A H 0.636571 0.862492 0.786260 0.137 Uiso 1 1 calc R U . . .
H39B H 0.536416 0.863135 0.722049 0.137 Uiso 1 1 calc R U . . .
H39C H 0.632503 0.871252 0.702975 0.137 Uiso 1 1 calc R U . . .
C26 C 0.2735(8) 0.6465(4) 1.0584(7) 0.078(4) Uani 1 1 d . . . . .
H26A H 0.253594 0.630821 1.094208 0.117 Uiso 1 1 calc R U . . .
H26B H 0.240940 0.636770 1.008512 0.117 Uiso 1 1 calc R U . . .
H26C H 0.256934 0.674282 1.062069 0.117 Uiso 1 1 calc R U . . .
C27 C 0.4268(10) 0.6592(4) 1.1523(6) 0.090(4) Uani 1 1 d . . . . .
H27A H 0.406138 0.686568 1.154058 0.135 Uiso 1 1 calc R U . . .
H27B H 0.496196 0.658357 1.164838 0.135 Uiso 1 1 calc R U . . .
H27C H 0.407116 0.643226 1.187820 0.135 Uiso 1 1 calc R U . . .
C38 C 0.7208(9) 0.8053(5) 0.7416(8) 0.100(5) Uani 1 1 d . . . . .
H38A H 0.747375 0.822877 0.712235 0.150 Uiso 1 1 calc R U . . .
H38B H 0.732061 0.777765 0.730984 0.150 Uiso 1 1 calc R U . . .
H38C H 0.751611 0.810684 0.794173 0.150 Uiso 1 1 calc R U . . .
C25 C 0.4038(11) 0.5999(3) 1.0690(9) 0.098(5) Uani 1 1 d . . . . .
H25A H 0.378962 0.584381 1.102259 0.147 Uiso 1 1 calc R U . . .
H25B H 0.472800 0.596355 1.082771 0.147 Uiso 1 1 calc R U . . .
H25C H 0.374035 0.590961 1.018154 0.147 Uiso 1 1 calc R U . . .
C40 C 0.5641(12) 0.8020(5) 0.6441(6) 0.122(7) Uani 1 1 d . . . . .
H40A H 0.498659 0.811913 0.629264 0.183 Uiso 1 1 calc R U . . .
H40B H 0.563306 0.773152 0.638803 0.183 Uiso 1 1 calc R U . . .
H40C H 0.597862 0.813738 0.612551 0.183 Uiso 1 1 calc R U . . .
C48 C 0.4390(12) 0.5565(5) 0.9001(11) 0.053(5) Uani 0.614(17) 1 d D . P D 1
H48A H 0.412705 0.582988 0.886675 0.079 Uiso 0.614(17) 1 calc R U P D 1
H48B H 0.475414 0.555851 0.952751 0.079 Uiso 0.614(17) 1 calc R U P D 1
H48C H 0.387087 0.537223 0.889937 0.079 Uiso 0.614(17) 1 calc R U P D 1
C49 C 0.4407(10) 0.5465(5) 0.7723(7) 0.057(5) Uani 0.614(17) 1 d D . P D 1
H49A H 0.392146 0.525802 0.764139 0.085 Uiso 0.614(17) 1 calc R U P D 1
H49B H 0.480307 0.541588 0.740657 0.085 Uiso 0.614(17) 1 calc R U P D 1
H49C H 0.409665 0.572302 0.760217 0.085 Uiso 0.614(17) 1 calc R U P D 1
C47 C 0.5439(12) 0.5046(4) 0.8728(13) 0.069(6) Uani 0.614(17) 1 d D . P D 1
H47A H 0.579855 0.502793 0.925469 0.104 Uiso 0.614(17) 1 calc R U P D 1
H47B H 0.586042 0.498584 0.843639 0.104 Uiso 0.614(17) 1 calc R U P D 1
H47C H 0.491417 0.485525 0.860932 0.104 Uiso 0.614(17) 1 calc R U P D 1
N1 N 0.6822(7) 0.8190(2) 0.9954(5) 0.062(3) Uani 0.97(3) 1 d . . . . .
C48A C 0.5325(19) 0.5237(8) 0.9296(12) 0.064(9) Uani 0.386(17) 1 d D . P D 2
H48D H 0.527369 0.541500 0.968603 0.095 Uiso 0.386(17) 1 calc R U P D 2
H48E H 0.598085 0.514196 0.941481 0.095 Uiso 0.386(17) 1 calc R U P D 2
H48F H 0.489735 0.501090 0.925841 0.095 Uiso 0.386(17) 1 calc R U P D 2
C47A C 0.496(2) 0.5146(7) 0.7963(15) 0.064(9) Uani 0.386(17) 1 d D . P D 2
H47D H 0.446983 0.495398 0.797929 0.096 Uiso 0.386(17) 1 calc R U P D 2
H47E H 0.556955 0.501129 0.805775 0.096 Uiso 0.386(17) 1 calc R U P D 2
H47F H 0.477853 0.527086 0.747560 0.096 Uiso 0.386(17) 1 calc R U P D 2
C49A C 0.4093(12) 0.5664(7) 0.846(2) 0.059(8) Uani 0.386(17) 1 d D . P D 2
H49D H 0.360117 0.546303 0.841833 0.089 Uiso 0.386(17) 1 calc R U P D 2
H49E H 0.391761 0.582758 0.801529 0.089 Uiso 0.386(17) 1 calc R U P D 2
H49F H 0.414892 0.583043 0.889220 0.089 Uiso 0.386(17) 1 calc R U P D 2
C6A C 0.755(2) 0.5312(11) 1.146(3) 0.058(7) Uani 0.43(6) 1 d D U P C 2
H6AA H 0.747324 0.538608 1.193561 0.087 Uiso 0.43(6) 1 calc R U P C 2
H6AB H 0.769145 0.502896 1.146353 0.087 Uiso 0.43(6) 1 calc R U P C 2
H6AC H 0.695965 0.536881 1.106311 0.087 Uiso 0.43(6) 1 calc R U P C 2
C5A C 0.851(3) 0.5426(11) 1.0610(13) 0.051(6) Uani 0.43(6) 1 d D U P C 2
H5AA H 0.791770 0.546675 1.020540 0.076 Uiso 0.43(6) 1 calc R U P C 2
H5AB H 0.868570 0.514540 1.063402 0.076 Uiso 0.43(6) 1 calc R U P C 2
H5AC H 0.901788 0.558446 1.052233 0.076 Uiso 0.43(6) 1 calc R U P C 2
F16A F 0.7303(16) 0.4839(11) 0.867(2) 0.074(6) Uani 0.160(9) 1 d D U P B 2
F17A F 0.814(3) 0.4421(7) 0.829(2) 0.074(7) Uani 0.160(9) 1 d D U P B 2
F18A F 0.871(2) 0.4701(10) 0.9311(11) 0.069(6) Uani 0.160(9) 1 d D U P B 2
C95 C 0.5013(18) 0.6083(8) 1.3129(14) 0.080(11) Uani 0.22(3) 1 d D U . E -1
C100 C 0.5788(18) 0.6031(8) 1.2878(13) 0.082(11) Uani 0.21(3) 1 d D U . E -1
C99 C 0.6682(18) 0.6164(10) 1.3292(16) 0.089(11) Uani 0.25(3) 1 d D U . E -1
H99 H 0.721093 0.613141 1.311759 0.107 Uiso 0.1(2) 1 calc R U . E -1
C98 C 0.679(2) 0.6346(8) 1.3967(15) 0.088(10) Uani 0.39(3) 1 d D U . E -1
H98 H 0.740470 0.643507 1.425747 0.105 Uiso 0.2(2) 1 calc R U . E -1
C97 C 0.602(2) 0.6399(12) 1.4222(16) 0.084(11) Uani 0.24(3) 1 d D U . E -1
H97 H 0.610576 0.652023 1.468714 0.101 Uiso 0.19(19) 1 calc R U . E -1
C96 C 0.512(2) 0.6275(12) 1.3793(17) 0.083(11) Uani 0.21(3) 1 d D U . E -1
H96 H 0.458332 0.632190 1.395277 0.100 Uiso 0.3(2) 1 calc R U . E -1
F25 F 0.416(2) 0.5949(10) 1.2720(17) 0.095(14) Uani 0.188(18) 1 d D U . E -1
F26 F 0.568(3) 0.5844(11) 1.2235(15) 0.105(15) Uani 0.194(18) 1 d D U . E -1


_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 2.2308(17) . ?
Au1 Cl2 2.325(3) . ?
P1 C1 1.828(7) . ?
P1 C43 1.828(7) . ?
P1 C21 1.824(7) . ?
F7 C77 1.344(9) . ?
F9 C77 1.338(9) . ?
F4 C70 1.338(9) . ?
F11 C78 1.337(10) . ?
F10 C78 1.337(10) . ?
F5 C70 1.345(9) . ?
F3 C69 1.339(9) . ?
F23 C94 1.343(11) . ?
F6 C70 1.329(10) . ?
F1 C69 1.337(10) . ?
F14 C86 1.330(10) . ?
F12 C78 1.360(10) . ?
F2 C69 1.323(10) . ?
F24 C94 1.335(12) . ?
F8 C77 1.328(9) . ?
F22 C94 1.347(12) . ?
F15 C86 1.324(11) . ?
F19 C93 1.327(13) . ?
F20 C93 1.347(12) . ?
F17 C85 1.354(10) . ?
F21 C93 1.328(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.388(9) . ?
C2 C3 1.394(10) . ?
F13 C86 1.328(11) . ?
C45 C44 1.395(9) . ?
C45 C50 1.387(10) . ?
C45 C46 1.522(10) . ?
C44 H44 0.9500 . ?
C44 C43 1.393(9) . ?
F18 C85 1.322(9) . ?
C52 C43 1.409(9) . ?
C52 C53 1.486(10) . ?
C52 C51 1.404(10) . ?
F16 C85 1.310(9) . ?
C1 C10 1.419(9) . ?
C68 H68 0.9500 . ?
C68 C63 1.401(10) . ?
C68 C67 1.395(11) . ?
C35 C41 1.387(11) . ?
C35 C36 1.394(11) . ?
C35 C37 1.535(11) . ?
C73 C74 1.377(10) . ?
C73 C72 1.404(10) . ?
C73 C77 1.494(11) . ?
C74 H74 0.9500 . ?
C74 C75 1.382(11) . ?
C53 C54 1.381(10) . ?
C53 C62 1.392(10) . ?
C14 C13 1.400(10) . ?
C14 C19 1.400(10) . ?
C14 C15 1.523(10) . ?
C10 C11 1.521(10) . ?
C10 C9 1.388(11) . ?
C63 C64 1.406(10) . ?
C63 B030 1.637(11) . ?
C3 C4 1.534(10) . ?
C3 C8 1.383(10) . ?
C31 C42 1.397(10) . ?
C31 C33 1.388(10) . ?
C31 C32 1.489(10) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(11) . ?
C66 C65 1.390(11) . ?
C75 C76 1.399(11) . ?
C75 C78 1.494(11) . ?
C22 H22 0.9500 . ?
C22 C21 1.402(10) . ?
C22 C23 1.390(10) . ?
C71 C76 1.407(10) . ?
C71 C72 1.398(10) . ?
C71 B030 1.632(11) . ?
C81 C80 1.390(10) . ?
C81 C82 1.385(11) . ?
C81 C85 1.495(12) . ?
C80 H80 0.9500 . ?
C80 C79 1.393(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.395(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(11) . ?
C76 H76 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.391(10) . ?
C51 H51 0.9500 . ?
C51 C50 1.382(11) . ?
C21 C32 1.407(10) . ?
C50 H50 0.9500 . ?
C84 H84 0.9500 . ?
C84 C83 1.384(10) . ?
C84 C79 1.414(10) . ?
C72 H72 0.9500 . ?
C87 C92 1.419(11) . ?
C87 C88 1.395(11) . ?
C87 B030 1.631(11) . ?
C67 C70 1.496(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(10) . ?
C42 H42 0.9500 . ?
C83 C86 1.498(11) . ?
C79 B030 1.641(10) . ?
C92 H92 0.9500 . ?
C92 C91 1.384(11) . ?
C11 C20 1.371(10) . ?
C88 H88 0.9500 . ?
C88 C89 1.399(11) . ?
C33 H33 0.9500 . ?
C33 C36 1.388(11) . ?
C32 C29 1.389(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.386(11) . ?
C23 C28 1.393(11) . ?
C23 C24 1.539(11) . ?
C15 C16 1.536(11) . ?
C15 C18 1.540(13) . ?
C15 C17 1.521(13) . ?
C56 C61 1.374(11) . ?
C56 C55 1.387(11) . ?
C56 C57 1.534(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(11) . ?
C36 H36 0.9500 . ?
C4 C7 1.529(9) . ?
C4 C5 1.548(13) . ?
C4 C6 1.532(13) . ?
C4 C6A 1.540(15) . ?
C4 C5A 1.529(15) . ?
C65 C69 1.490(11) . ?
C85 F16A 1.308(15) . ?
C85 F17A 1.311(15) . ?
C85 F18A 1.344(15) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(11) . ?
C20 H20 0.9500 . ?
C46 C48 1.524(12) . ?
C46 C49 1.564(12) . ?
C46 C47 1.521(12) . ?
C46 C48A 1.552(15) . ?
C46 C47A 1.522(14) . ?
C46 C49A 1.526(15) . ?
C29 H29 0.9500 . ?
C29 C28 1.381(12) . ?
C28 H28 0.9500 . ?
C62 H62 0.9500 . ?
C37 C39 1.504(15) . ?
C37 C38 1.541(15) . ?
C37 C40 1.479(14) . ?
C91 C94 1.504(13) . ?
C91 C90 1.378(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.385(11) . ?
C55 H55 0.9500 . ?
C89 C90 1.382(13) . ?
C89 C93 1.482(14) . ?
C24 C26 1.538(13) . ?
C24 C27 1.523(14) . ?
C24 C25 1.496(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C90 H90 0.9500 . ?
C57 C59 1.514(13) . ?
C57 C58 1.575(15) . ?
C57 C60 1.502(13) . ?
C9 H9 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C95 C100 1.388(12) . ?
C95 C96 1.388(12) . ?
C95 F25 1.343(15) . ?
C100 C99 1.388(12) . ?
C100 F26 1.343(15) . ?
C99 H99 0.9500 . ?
C99 C98 1.391(12) . ?
C98 H98 0.9500 . ?
C98 C97 1.389(12) . ?
C97 H97 0.9500 . ?
C97 C96 1.393(12) . ?
C96 H96 0.9500 . ?

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 Cl2 176.59(10) . . ?
C1 P1 Au1 109.6(2) . . ?
C43 P1 Au1 114.9(2) . . ?
C43 P1 C1 103.4(3) . . ?
C21 P1 Au1 117.1(2) . . ?
C21 P1 C1 106.6(3) . . ?
C21 P1 C43 104.0(3) . . ?
C1 C2 H2 118.3 . . ?
C1 C2 C3 123.4(7) . . ?
C3 C2 H2 118.3 . . ?
C44 C45 C46 121.6(6) . . ?
C50 C45 C44 116.7(7) . . ?
C50 C45 C46 121.6(6) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 C45 123.2(6) . . ?
C43 C44 H44 118.4 . . ?
C43 C52 C53 124.8(6) . . ?
C51 C52 C43 117.3(7) . . ?
C51 C52 C53 117.9(6) . . ?
C2 C1 P1 118.1(5) . . ?
C2 C1 C10 119.2(6) . . ?
C10 C1 P1 122.5(5) . . ?
C63 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C67 C68 C63 122.8(7) . . ?
C41 C35 C36 116.8(7) . . ?
C41 C35 C37 122.9(7) . . ?
C36 C35 C37 120.3(7) . . ?
C74 C73 C72 120.5(7) . . ?
C74 C73 C77 120.3(7) . . ?
C72 C73 C77 119.1(7) . . ?
C73 C74 H74 120.7 . . ?
C73 C74 C75 118.5(7) . . ?
C75 C74 H74 120.7 . . ?
C44 C43 P1 117.5(5) . . ?
C44 C43 C52 119.4(6) . . ?
C52 C43 P1 123.1(5) . . ?
C54 C53 C52 119.0(6) . . ?
C54 C53 C62 117.4(7) . . ?
C62 C53 C52 123.4(7) . . ?
C13 C14 C15 124.4(7) . . ?
C19 C14 C13 115.8(7) . . ?
C19 C14 C15 119.7(7) . . ?
C1 C10 C11 125.7(6) . . ?
C9 C10 C1 116.9(7) . . ?
C9 C10 C11 117.2(6) . . ?
C68 C63 C64 115.0(7) . . ?
C68 C63 B030 124.9(6) . . ?
C64 C63 B030 120.1(7) . . ?
C2 C3 C4 119.5(6) . . ?
C8 C3 C2 116.5(7) . . ?
C8 C3 C4 124.0(7) . . ?
C42 C31 C32 121.0(7) . . ?
C33 C31 C42 116.4(7) . . ?
C33 C31 C32 122.5(6) . . ?
C67 C66 H66 121.0 . . ?
C67 C66 C65 118.0(7) . . ?
C65 C66 H66 121.0 . . ?
C74 C75 C76 120.9(7) . . ?
C74 C75 C78 119.1(7) . . ?
C76 C75 C78 119.8(7) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C23 C22 C21 122.7(7) . . ?
C76 C71 B030 120.4(7) . . ?
C72 C71 C76 115.3(7) . . ?
C72 C71 B030 124.2(6) . . ?
C80 C81 C85 120.2(7) . . ?
C82 C81 C80 121.0(7) . . ?
C82 C81 C85 118.7(7) . . ?
C81 C80 H80 118.8 . . ?
C81 C80 C79 122.4(7) . . ?
C79 C80 H80 118.8 . . ?
C81 C82 H82 121.1 . . ?
C81 C82 C83 117.8(7) . . ?
C83 C82 H82 121.1 . . ?
C35 C41 H41 119.5 . . ?
C42 C41 C35 121.0(7) . . ?
C42 C41 H41 119.5 . . ?
C75 C76 C71 122.1(7) . . ?
C75 C76 H76 119.0 . . ?
C71 C76 H76 119.0 . . ?
C14 C13 H13 119.1 . . ?
C12 C13 C14 121.8(7) . . ?
C12 C13 H13 119.1 . . ?
C52 C51 H51 119.0 . . ?
C50 C51 C52 121.9(7) . . ?
C50 C51 H51 119.0 . . ?
C22 C21 P1 117.9(5) . . ?
C22 C21 C32 119.0(6) . . ?
C32 C21 P1 123.2(5) . . ?
C45 C50 H50 119.3 . . ?
C51 C50 C45 121.4(7) . . ?
C51 C50 H50 119.3 . . ?
C83 C84 H84 119.0 . . ?
C83 C84 C79 122.0(7) . . ?
C79 C84 H84 119.0 . . ?
C73 C72 H72 118.7 . . ?
C71 C72 C73 122.7(7) . . ?
C71 C72 H72 118.7 . . ?
C92 C87 B030 121.8(7) . . ?
C88 C87 C92 115.0(7) . . ?
C88 C87 B030 123.0(7) . . ?
C68 C67 C70 118.5(7) . . ?
C66 C67 C68 120.6(7) . . ?
C66 C67 C70 120.9(7) . . ?
F7 C77 C73 111.7(6) . . ?
F9 C77 F7 104.9(6) . . ?
F9 C77 C73 113.1(7) . . ?
F8 C77 F7 105.7(7) . . ?
F8 C77 F9 107.2(7) . . ?
F8 C77 C73 113.5(7) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.9(7) . . ?
C11 C12 H12 119.6 . . ?
C31 C42 H42 118.8 . . ?
C41 C42 C31 122.4(7) . . ?
C41 C42 H42 118.8 . . ?
C82 C83 C86 118.7(7) . . ?
C84 C83 C82 121.0(7) . . ?
C84 C83 C86 120.2(7) . . ?
C80 C79 C84 115.7(7) . . ?
C80 C79 B030 126.2(7) . . ?
C84 C79 B030 118.0(6) . . ?
C87 C92 H92 118.6 . . ?
C91 C92 C87 122.7(9) . . ?
C91 C92 H92 118.6 . . ?
C12 C11 C10 122.0(7) . . ?
C20 C11 C10 119.0(6) . . ?
C20 C11 C12 118.4(7) . . ?
C87 C88 H88 119.0 . . ?
C87 C88 C89 122.0(8) . . ?
C89 C88 H88 119.0 . . ?
C31 C33 H33 119.4 . . ?
C36 C33 C31 121.2(7) . . ?
C36 C33 H33 119.4 . . ?
C21 C32 C31 123.6(6) . . ?
C29 C32 C31 118.3(7) . . ?
C29 C32 C21 118.1(7) . . ?
C14 C19 H19 119.0 . . ?
C20 C19 C14 122.1(7) . . ?
C20 C19 H19 119.0 . . ?
C63 C64 H64 118.7 . . ?
C65 C64 C63 122.6(7) . . ?
C65 C64 H64 118.7 . . ?
C22 C23 C28 117.1(7) . . ?
C22 C23 C24 120.5(7) . . ?
C28 C23 C24 122.4(7) . . ?
C14 C15 C16 112.1(7) . . ?
C14 C15 C18 108.6(7) . . ?
C16 C15 C18 107.9(8) . . ?
C17 C15 C14 111.1(7) . . ?
C17 C15 C16 108.4(8) . . ?
C17 C15 C18 108.6(8) . . ?
C61 C56 C55 117.3(7) . . ?
C61 C56 C57 122.5(7) . . ?
C55 C56 C57 120.1(7) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(7) . . ?
C55 C54 H54 119.3 . . ?
C35 C36 H36 119.0 . . ?
C33 C36 C35 122.1(7) . . ?
C33 C36 H36 119.0 . . ?
C3 C4 C5 107.1(11) . . ?
C3 C4 C6A 104.7(17) . . ?
C7 C4 C3 111.9(6) . . ?
C7 C4 C5 102.3(12) . . ?
C7 C4 C6 115.1(14) . . ?
C7 C4 C6A 101.2(17) . . ?
C7 C4 C5A 113.8(17) . . ?
C6 C4 C3 110.6(12) . . ?
C6 C4 C5 109.2(12) . . ?
C5A C4 C3 114.5(15) . . ?
C5A C4 C6A 109.5(17) . . ?
C66 C65 C69 118.6(7) . . ?
C64 C65 C66 121.0(7) . . ?
C64 C65 C69 120.4(8) . . ?
F17 C85 C81 113.3(7) . . ?
F18 C85 F17 103.4(8) . . ?
F18 C85 C81 112.5(7) . . ?
F16 C85 F17 103.3(8) . . ?
F16 C85 F18 109.3(8) . . ?
F16 C85 C81 114.2(7) . . ?
F16A C85 C81 114.6(18) . . ?
F16A C85 F17A 110(2) . . ?
F16A C85 F18A 105.9(18) . . ?
F17A C85 C81 112.2(18) . . ?
F17A C85 F18A 104.4(18) . . ?
F18A C85 C81 108.9(15) . . ?
C56 C61 H61 119.1 . . ?
C56 C61 C62 121.7(7) . . ?
C62 C61 H61 119.1 . . ?
C11 C20 C19 120.9(7) . . ?
C11 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C45 C46 C48 113.7(8) . . ?
C45 C46 C49 106.5(8) . . ?
C45 C46 C48A 105.7(11) . . ?
C45 C46 C49A 111.4(11) . . ?
C48 C46 C49 106.3(11) . . ?
C47 C46 C45 111.5(8) . . ?
C47 C46 C48 110.8(12) . . ?
C47 C46 C49 107.5(12) . . ?
C47A C46 C45 114.5(12) . . ?
C47A C46 C48A 105.6(17) . . ?
C47A C46 C49A 111.9(17) . . ?
C49A C46 C48A 107.1(18) . . ?
C32 C29 H29 119.0 . . ?
C28 C29 C32 122.0(8) . . ?
C28 C29 H29 119.0 . . ?
C23 C28 H28 119.4 . . ?
C29 C28 C23 121.2(7) . . ?
C29 C28 H28 119.4 . . ?
C53 C62 H62 119.7 . . ?
C61 C62 C53 120.6(7) . . ?
C61 C62 H62 119.7 . . ?
C35 C37 C38 108.0(8) . . ?
C39 C37 C35 112.2(8) . . ?
C39 C37 C38 104.9(10) . . ?
C40 C37 C35 110.0(8) . . ?
C40 C37 C39 111.1(11) . . ?
C40 C37 C38 110.4(11) . . ?
C92 C91 C94 118.3(9) . . ?
C90 C91 C92 120.8(8) . . ?
C90 C91 C94 120.9(8) . . ?
F11 C78 F12 106.1(7) . . ?
F11 C78 C75 114.2(7) . . ?
F10 C78 F11 106.6(7) . . ?
F10 C78 F12 105.2(7) . . ?
F10 C78 C75 113.6(7) . . ?
F12 C78 C75 110.5(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C8 H8 119.4 . . ?
C3 C8 C9 121.3(7) . . ?
C9 C8 H8 119.4 . . ?
F3 C69 C65 112.7(7) . . ?
F1 C69 F3 103.5(7) . . ?
F1 C69 C65 113.7(7) . . ?
F2 C69 F3 105.7(7) . . ?
F2 C69 F1 106.5(7) . . ?
F2 C69 C65 113.7(7) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 C56 121.3(8) . . ?
C54 C55 H55 119.3 . . ?
C88 C89 C93 117.9(9) . . ?
C90 C89 C88 121.2(9) . . ?
C90 C89 C93 120.9(8) . . ?
F4 C70 F5 105.6(7) . . ?
F4 C70 C67 113.2(7) . . ?
F5 C70 C67 111.9(7) . . ?
F6 C70 F4 106.4(7) . . ?
F6 C70 F5 106.6(7) . . ?
F6 C70 C67 112.6(7) . . ?
C26 C24 C23 111.6(8) . . ?
C27 C24 C23 107.7(8) . . ?
C27 C24 C26 106.3(9) . . ?
C25 C24 C23 110.6(7) . . ?
C25 C24 C26 107.7(9) . . ?
C25 C24 C27 112.9(11) . . ?
F14 C86 C83 112.8(7) . . ?
F15 C86 F14 105.5(8) . . ?
F15 C86 F13 106.7(8) . . ?
F15 C86 C83 113.7(8) . . ?
F13 C86 F14 105.6(8) . . ?
F13 C86 C83 112.0(7) . . ?
F23 C94 F22 105.6(7) . . ?
F23 C94 C91 111.1(8) . . ?
F24 C94 F23 106.8(10) . . ?
F24 C94 F22 106.9(8) . . ?
F24 C94 C91 113.3(8) . . ?
F22 C94 C91 112.6(10) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C91 C90 C89 118.2(8) . . ?
C91 C90 H90 120.9 . . ?
C89 C90 H90 120.9 . . ?
C56 C57 C58 107.8(8) . . ?
C59 C57 C56 112.2(7) . . ?
C59 C57 C58 106.6(9) . . ?
C60 C57 C56 112.1(8) . . ?
C60 C57 C59 110.8(9) . . ?
C60 C57 C58 107.0(8) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 C10 122.6(7) . . ?
C8 C9 H9 118.7 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C63 B030 C79 104.7(6) . . ?
C71 B030 C63 112.2(6) . . ?
C71 B030 C79 111.2(6) . . ?
C87 B030 C63 110.4(6) . . ?
C87 B030 C71 104.2(6) . . ?
C87 B030 C79 114.4(6) . . ?
F19 C93 F20 103.6(10) . . ?
F19 C93 F21 104.4(9) . . ?
F19 C93 C89 113.5(8) . . ?
F20 C93 C89 113.5(9) . . ?
F21 C93 F20 106.7(9) . . ?
F21 C93 C89 114.1(10) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48A H48D 109.5 . . ?
C46 C48A H48E 109.5 . . ?
C46 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C46 C47A H47D 109.5 . . ?
C46 C47A H47E 109.5 . . ?
C46 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46 C49A H49D 109.5 . . ?
C46 C49A H49E 109.5 . . ?
C46 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C4 C6A H6AA 109.5 . . ?
C4 C6A H6AB 109.5 . . ?
C4 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4 C5A H5AA 109.5 . . ?
C4 C5A H5AB 109.5 . . ?
C4 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C96 C95 C100 120.5(14) . . ?
F25 C95 C100 119.3(17) . . ?
F25 C95 C96 120.3(17) . . ?
C99 C100 C95 120.4(13) . . ?
F26 C100 C95 119.9(16) . . ?
F26 C100 C99 119.7(17) . . ?
C100 C99 H99 120.4 . . ?
C100 C99 C98 119.1(14) . . ?
C98 C99 H99 120.4 . . ?
C99 C98 H98 119.6 . . ?
C97 C98 C99 120.7(14) . . ?
C97 C98 H98 119.6 . . ?
C98 C97 H97 120.1 . . ?
C98 C97 C96 119.9(14) . . ?
C96 C97 H97 120.1 . . ?
C95 C96 C97 119.4(15) . . ?
C95 C96 H96 120.3 . . ?
C97 C96 H96 120.3 . . ?

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 C1 C2 -124.0(5) . . . . ?
Au1 P1 C1 C10 51.6(6) . . . . ?
Au1 P1 C43 C44 -160.0(4) . . . . ?
Au1 P1 C43 C52 22.5(6) . . . . ?
Au1 P1 C21 C22 -144.8(4) . . . . ?
Au1 P1 C21 C32 34.5(6) . . . . ?
P1 C1 C10 C11 -1.4(10) . . . . ?
P1 C1 C10 C9 -176.5(6) . . . . ?
P1 C21 C32 C31 2.1(9) . . . . ?
P1 C21 C32 C29 -177.2(6) . . . . ?
C2 C1 C10 C11 174.2(7) . . . . ?
C2 C1 C10 C9 -0.8(11) . . . . ?
C2 C3 C4 C7 161.6(7) . . . . ?
C2 C3 C4 C5 50.2(16) . . . . ?
C2 C3 C4 C6 -68.7(18) . . . . ?
C2 C3 C4 C6A -89.7(19) . . . . ?
C2 C3 C4 C5A 30(2) . . . . ?
C2 C3 C8 C9 -2.4(13) . . . . ?
C45 C44 C43 P1 -176.8(5) . . . . ?
C45 C44 C43 C52 0.8(10) . . . . ?
C44 C45 C50 C51 0.4(11) . . . . ?
C44 C45 C46 C48 -0.1(13) . . . . ?
C44 C45 C46 C49 116.7(10) . . . . ?
C44 C45 C46 C47 -126.2(12) . . . . ?
C44 C45 C46 C48A -72.8(15) . . . . ?
C44 C45 C46 C47A 171.4(16) . . . . ?
C44 C45 C46 C49A 43.2(17) . . . . ?
C52 C53 C54 C55 179.3(8) . . . . ?
C52 C53 C62 C61 178.1(8) . . . . ?
C52 C51 C50 C45 0.3(12) . . . . ?
C1 P1 C43 C44 80.7(6) . . . . ?
C1 P1 C43 C52 -96.9(6) . . . . ?
C1 P1 C21 C22 -21.8(6) . . . . ?
C1 P1 C21 C32 157.6(6) . . . . ?
C1 C2 C3 C4 -177.3(7) . . . . ?
C1 C2 C3 C8 3.5(12) . . . . ?
C1 C10 C11 C12 72.0(10) . . . . ?
C1 C10 C11 C20 -117.3(9) . . . . ?
C1 C10 C9 C8 1.8(13) . . . . ?
C68 C63 C64 C65 1.9(10) . . . . ?
C68 C63 B030 C71 -18.0(10) . . . . ?
C68 C63 B030 C87 -133.7(7) . . . . ?
C68 C63 B030 C79 102.8(8) . . . . ?
C68 C67 C70 F4 -172.3(7) . . . . ?
C68 C67 C70 F5 -53.1(10) . . . . ?
C68 C67 C70 F6 66.9(9) . . . . ?
C35 C41 C42 C31 0.4(13) . . . . ?
C73 C74 C75 C76 -0.5(11) . . . . ?
C73 C74 C75 C78 174.1(7) . . . . ?
C74 C73 C72 C71 0.1(11) . . . . ?
C74 C73 C77 F7 125.9(7) . . . . ?
C74 C73 C77 F9 -116.0(8) . . . . ?
C74 C73 C77 F8 6.6(11) . . . . ?
C74 C75 C76 C71 1.8(12) . . . . ?
C74 C75 C78 F11 165.2(7) . . . . ?
C74 C75 C78 F10 42.7(10) . . . . ?
C74 C75 C78 F12 -75.3(10) . . . . ?
C43 P1 C1 C2 -1.0(6) . . . . ?
C43 P1 C1 C10 174.7(6) . . . . ?
C43 P1 C21 C22 87.1(6) . . . . ?
C43 P1 C21 C32 -93.5(6) . . . . ?
C43 C52 C53 C54 -115.1(8) . . . . ?
C43 C52 C53 C62 69.8(10) . . . . ?
C43 C52 C51 C50 -0.4(11) . . . . ?
C53 C52 C43 P1 -4.7(10) . . . . ?
C53 C52 C43 C44 177.8(6) . . . . ?
C53 C52 C51 C50 -178.5(7) . . . . ?
C53 C54 C55 C56 3.9(15) . . . . ?
C14 C13 C12 C11 -0.8(12) . . . . ?
C14 C19 C20 C11 1.8(13) . . . . ?
C10 C11 C20 C19 -171.7(7) . . . . ?
C63 C68 C67 C66 0.4(11) . . . . ?
C63 C68 C67 C70 -176.8(7) . . . . ?
C63 C64 C65 C66 0.1(11) . . . . ?
C63 C64 C65 C69 -178.8(7) . . . . ?
C3 C2 C1 P1 174.0(6) . . . . ?
C3 C2 C1 C10 -1.8(11) . . . . ?
C3 C8 C9 C10 -0.1(15) . . . . ?
C31 C33 C36 C35 -0.9(12) . . . . ?
C31 C32 C29 C28 178.3(7) . . . . ?
C66 C67 C70 F4 10.5(10) . . . . ?
C66 C67 C70 F5 129.7(8) . . . . ?
C66 C67 C70 F6 -110.3(8) . . . . ?
C66 C65 C69 F3 -77.0(10) . . . . ?
C66 C65 C69 F1 165.6(7) . . . . ?
C66 C65 C69 F2 43.4(10) . . . . ?
C22 C21 C32 C31 -178.6(6) . . . . ?
C22 C21 C32 C29 2.1(10) . . . . ?
C22 C23 C28 C29 1.6(12) . . . . ?
C22 C23 C24 C26 -170.5(8) . . . . ?
C22 C23 C24 C27 73.2(11) . . . . ?
C22 C23 C24 C25 -50.6(12) . . . . ?
C81 C80 C79 C84 -1.4(10) . . . . ?
C81 C80 C79 B030 -178.7(7) . . . . ?
C81 C82 C83 C84 -0.8(11) . . . . ?
C81 C82 C83 C86 -177.5(7) . . . . ?
C80 C81 C82 C83 -0.6(11) . . . . ?
C80 C81 C85 F17 -17.5(11) . . . . ?
C80 C81 C85 F18 99.2(10) . . . . ?
C80 C81 C85 F16 -135.4(9) . . . . ?
C80 C81 C85 F16A -75(2) . . . . ?
C80 C81 C85 F17A 52(2) . . . . ?
C80 C81 C85 F18A 166.9(19) . . . . ?
C80 C79 B030 C63 109.2(8) . . . . ?
C80 C79 B030 C71 -129.4(7) . . . . ?
C80 C79 B030 C87 -11.7(10) . . . . ?
C82 C81 C80 C79 1.8(11) . . . . ?
C82 C81 C85 F17 163.8(7) . . . . ?
C82 C81 C85 F18 -79.4(10) . . . . ?
C82 C81 C85 F16 45.9(11) . . . . ?
C82 C81 C85 F16A 107(2) . . . . ?
C82 C81 C85 F17A -127(2) . . . . ?
C82 C81 C85 F18A -12(2) . . . . ?
C82 C83 C86 F14 -152.7(8) . . . . ?
C82 C83 C86 F15 -32.8(11) . . . . ?
C82 C83 C86 F13 88.3(10) . . . . ?
C41 C35 C36 C33 -0.9(12) . . . . ?
C41 C35 C37 C39 4.2(13) . . . . ?
C41 C35 C37 C38 119.4(10) . . . . ?
C41 C35 C37 C40 -120.0(12) . . . . ?
C76 C75 C78 F11 -20.2(11) . . . . ?
C76 C75 C78 F10 -142.6(8) . . . . ?
C76 C75 C78 F12 99.4(9) . . . . ?
C76 C71 C72 C73 1.2(11) . . . . ?
C76 C71 B030 C63 -45.5(9) . . . . ?
C76 C71 B030 C87 73.9(8) . . . . ?
C76 C71 B030 C79 -162.3(6) . . . . ?
C13 C14 C19 C20 -2.4(12) . . . . ?
C13 C14 C15 C16 -3.5(12) . . . . ?
C13 C14 C15 C18 115.6(9) . . . . ?
C13 C14 C15 C17 -124.9(9) . . . . ?
C13 C12 C11 C10 170.9(7) . . . . ?
C13 C12 C11 C20 0.1(12) . . . . ?
C51 C52 C43 P1 177.4(5) . . . . ?
C51 C52 C43 C44 -0.1(10) . . . . ?
C51 C52 C53 C54 62.8(10) . . . . ?
C51 C52 C53 C62 -112.3(9) . . . . ?
C21 P1 C1 C2 108.3(6) . . . . ?
C21 P1 C1 C10 -76.0(6) . . . . ?
C21 P1 C43 C44 -30.6(6) . . . . ?
C21 P1 C43 C52 151.9(6) . . . . ?
C21 C22 C23 C28 -1.8(11) . . . . ?
C21 C22 C23 C24 -179.2(7) . . . . ?
C21 C32 C29 C28 -2.4(12) . . . . ?
C50 C45 C44 C43 -0.9(10) . . . . ?
C50 C45 C46 C48 179.6(11) . . . . ?
C50 C45 C46 C49 -63.6(11) . . . . ?
C50 C45 C46 C47 53.5(13) . . . . ?
C50 C45 C46 C48A 106.9(15) . . . . ?
C50 C45 C46 C47A -8.8(17) . . . . ?
C50 C45 C46 C49A -137.1(16) . . . . ?
C84 C83 C86 F14 30.6(12) . . . . ?
C84 C83 C86 F15 150.6(8) . . . . ?
C84 C83 C86 F13 -88.4(10) . . . . ?
C84 C79 B030 C63 -68.0(8) . . . . ?
C84 C79 B030 C71 53.4(9) . . . . ?
C84 C79 B030 C87 171.1(6) . . . . ?
C72 C73 C74 C75 -0.5(11) . . . . ?
C72 C73 C77 F7 -50.9(10) . . . . ?
C72 C73 C77 F9 67.2(9) . . . . ?
C72 C73 C77 F8 -170.3(7) . . . . ?
C72 C71 C76 C75 -2.1(11) . . . . ?
C72 C71 B030 C63 138.2(7) . . . . ?
C72 C71 B030 C87 -102.4(8) . . . . ?
C72 C71 B030 C79 21.3(10) . . . . ?
C87 C92 C91 C94 -177.2(7) . . . . ?
C87 C92 C91 C90 0.5(12) . . . . ?
C87 C88 C89 C90 3.5(12) . . . . ?
C87 C88 C89 C93 -175.9(8) . . . . ?
C67 C68 C63 C64 -2.1(10) . . . . ?
C67 C68 C63 B030 180.0(7) . . . . ?
C67 C66 C65 C64 -1.9(11) . . . . ?
C67 C66 C65 C69 177.0(7) . . . . ?
C77 C73 C74 C75 -177.3(7) . . . . ?
C77 C73 C72 C71 176.9(7) . . . . ?
C12 C11 C20 C19 -0.6(12) . . . . ?
C42 C31 C33 C36 2.3(11) . . . . ?
C42 C31 C32 C21 -128.6(8) . . . . ?
C42 C31 C32 C29 50.7(10) . . . . ?
C83 C84 C79 C80 0.0(10) . . . . ?
C83 C84 C79 B030 177.5(7) . . . . ?
C79 C84 C83 C82 1.1(11) . . . . ?
C79 C84 C83 C86 177.7(7) . . . . ?
C92 C87 C88 C89 -3.9(11) . . . . ?
C92 C87 B030 C63 26.6(9) . . . . ?
C92 C87 B030 C71 -94.1(8) . . . . ?
C92 C87 B030 C79 144.3(7) . . . . ?
C92 C91 C94 F23 81.1(11) . . . . ?
C92 C91 C94 F24 -39.2(12) . . . . ?
C92 C91 C94 F22 -160.7(8) . . . . ?
C92 C91 C90 C89 -1.1(13) . . . . ?
C11 C10 C9 C8 -173.7(8) . . . . ?
C88 C87 C92 C91 2.0(11) . . . . ?
C88 C87 B030 C63 -159.5(7) . . . . ?
C88 C87 B030 C71 79.8(8) . . . . ?
C88 C87 B030 C79 -41.8(10) . . . . ?
C88 C89 C90 C91 -0.9(13) . . . . ?
C88 C89 C93 F19 57.8(12) . . . . ?
C88 C89 C93 F20 -60.2(12) . . . . ?
C88 C89 C93 F21 177.3(9) . . . . ?
C33 C31 C42 C41 -2.1(11) . . . . ?
C33 C31 C32 C21 52.0(10) . . . . ?
C33 C31 C32 C29 -128.7(8) . . . . ?
C32 C31 C42 C41 178.5(7) . . . . ?
C32 C31 C33 C36 -178.3(7) . . . . ?
C32 C29 C28 C23 0.5(13) . . . . ?
C19 C14 C13 C12 1.9(12) . . . . ?
C19 C14 C15 C16 178.2(8) . . . . ?
C19 C14 C15 C18 -62.6(10) . . . . ?
C19 C14 C15 C17 56.8(11) . . . . ?
C64 C63 B030 C71 164.2(6) . . . . ?
C64 C63 B030 C87 48.5(9) . . . . ?
C64 C63 B030 C79 -75.1(8) . . . . ?
C64 C65 C69 F3 102.0(9) . . . . ?
C64 C65 C69 F1 -15.5(11) . . . . ?
C64 C65 C69 F2 -137.7(8) . . . . ?
C23 C22 C21 P1 179.3(6) . . . . ?
C23 C22 C21 C32 -0.1(10) . . . . ?
C15 C14 C13 C12 -176.5(8) . . . . ?
C15 C14 C19 C20 176.1(8) . . . . ?
C56 C61 C62 C53 0.9(15) . . . . ?
C54 C53 C62 C61 3.0(13) . . . . ?
C36 C35 C41 C42 1.1(12) . . . . ?
C36 C35 C37 C39 -173.9(10) . . . . ?
C36 C35 C37 C38 -58.7(12) . . . . ?
C36 C35 C37 C40 61.9(13) . . . . ?
C4 C3 C8 C9 178.3(8) . . . . ?
C65 C66 C67 C68 1.7(11) . . . . ?
C65 C66 C67 C70 178.8(7) . . . . ?
C85 C81 C80 C79 -176.8(7) . . . . ?
C85 C81 C82 C83 178.1(7) . . . . ?
C61 C56 C55 C54 0.1(14) . . . . ?
C61 C56 C57 C59 -147.9(10) . . . . ?
C61 C56 C57 C58 95.0(11) . . . . ?
C61 C56 C57 C60 -22.4(13) . . . . ?
C46 C45 C44 C43 178.8(6) . . . . ?
C46 C45 C50 C51 -179.3(7) . . . . ?
C28 C23 C24 C26 12.2(12) . . . . ?
C28 C23 C24 C27 -104.1(11) . . . . ?
C28 C23 C24 C25 132.1(11) . . . . ?
C62 C53 C54 C55 -5.3(13) . . . . ?
C37 C35 C41 C42 -177.1(8) . . . . ?
C37 C35 C36 C33 177.3(7) . . . . ?
C78 C75 C76 C71 -172.7(7) . . . . ?
C8 C3 C4 C7 -19.2(11) . . . . ?
C8 C3 C4 C5 -130.6(16) . . . . ?
C8 C3 C4 C6 110.5(18) . . . . ?
C8 C3 C4 C6A 90(2) . . . . ?
C8 C3 C4 C5A -151(2) . . . . ?
C55 C56 C61 C62 -2.4(14) . . . . ?
C55 C56 C57 C59 35.6(13) . . . . ?
C55 C56 C57 C58 -81.4(11) . . . . ?
C55 C56 C57 C60 161.1(9) . . . . ?
C24 C23 C28 C29 179.0(8) . . . . ?
C94 C91 C90 C89 176.5(8) . . . . ?
C90 C91 C94 F23 -96.6(11) . . . . ?
C90 C91 C94 F24 143.2(9) . . . . ?
C90 C91 C94 F22 21.7(12) . . . . ?
C90 C89 C93 F19 -121.6(10) . . . . ?
C90 C89 C93 F20 120.4(10) . . . . ?
C90 C89 C93 F21 -2.1(14) . . . . ?
C57 C56 C61 C62 -179.0(9) . . . . ?
C57 C56 C55 C54 176.7(9) . . . . ?
C9 C10 C11 C12 -113.0(9) . . . . ?
C9 C10 C11 C20 57.7(10) . . . . ?
B030 C63 C64 C65 179.9(7) . . . . ?
B030 C71 C76 C75 -178.8(7) . . . . ?
B030 C71 C72 C73 177.7(7) . . . . ?
B030 C87 C92 C91 176.3(7) . . . . ?
B030 C87 C88 C89 -178.2(7) . . . . ?
C93 C89 C90 C91 178.6(9) . . . . ?
C95 C100 C99 C98 1(2) . . . . ?
C100 C95 C96 C97 -3(5) . . . . ?
C100 C99 C98 C97 -1(4) . . . . ?
C99 C98 C97 C96 -1(5) . . . . ?
C98 C97 C96 C95 3(6) . . . . ?
C96 C95 C100 C99 1(2) . . . . ?
C96 C95 C100 F26 180(3) . . . . ?
F25 C95 C100 C99 -180(2) . . . . ?
F25 C95 C100 F26 -1(3) . . . . ?
F25 C95 C96 C97 178(3) . . . . ?
F26 C100 C99 C98 -178(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.335
_oxdiff_exptl_absorpt_empirical_full_min 0.830
####################################################################### 
# 
# 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_asw23022_autored-copy
_database_code_depnum_ccdc_archive 'CCDC 2493496'
loop_
_audit_author_name
_audit_author_address
'Chloe Johnson'
;University of York
United Kingdom
;
_audit_update_record             
;
2025-10-06 deposited with the CCDC.	2025-10-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_asw23022_autored-copy 
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From Au1             3.79 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
_vrf_PLAT973_asw23022_autored-copy 
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       4.23 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
_vrf_PLAT234_asw23022_autored-copy 
;
PROBLEM: Large Hirshfeld Difference F18      --C65      .       0.28 Ang.
RESPONSE: This is due to rotational disorder of the CF3 groups of the [BArF4]? anion
;
_vrf_PLAT971_asw23022_autored-copy_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.85Ang From Au1             3.32 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
_vrf_PLAT971_asw23022_autored-copy_3 
;
PROBLEM: Check Calcd Resid. Dens.  0.64Ang From Au1             3.26 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
_vrf_PLAT971_asw23022_autored-copy_4 
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Au1             2.99 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
_vrf_PLAT971_asw23022_autored-copy_5 
;
PROBLEM: Check Calcd Resid. Dens.  1.02Ang From Au1             2.91 eA-3
RESPONSE: Residual density is close to a heavy atom, and is present despite applying absorption correction. It is not chemically significant.
;
# Added during the CSD deposition process: Monday 06 October 2025 02:01 PM
# end Validation Reply Form

_audit_creation_date             2025-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60.036 H78.107 Au N P, C31.643 H12 B F24'
_chemical_formula_sum            'C91.68 H90.10 Au B F24 N P'
_chemical_formula_weight         1900.65
_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'
B B 0.0090 0.0039 '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'
N N 0.0311 0.0180 '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                   15.6853(10)
_cell_length_b                   16.4299(10)
_cell_length_c                   19.4505(12)
_cell_angle_alpha                75.532(5)
_cell_angle_beta                 68.977(6)
_cell_angle_gamma                89.130(5)
_cell_volume                     4515.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37647
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      76.1590
_cell_measurement_theta_min      3.9900
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.487
_exptl_absorpt_coefficient_mu    4.042
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empricial absorption correciton using spherical
harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50070
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.171
_diffrn_reflns_theta_min         3.927
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10760
_reflns_number_total             18248
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.919
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1255
_refine_ls_number_reflns         18248
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.1784
_refine_ls_R_factor_gt           0.1221
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1725P)²+13.5467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2866
_refine_ls_wR_factor_ref         0.3356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C28 \\sim C25-C28A \\sim C25-C26 \\sim C25-C27 \\sim C25-C27A \\sim
C25-C26A
 with sigma of 0.02
 C58A-C56A \\sim C58-C56 \\sim C59A-C56A \\sim C59-C56 \\sim C57A-C56A \\sim
C57-C56
 with sigma of 0.02
 C26-C27 \\sim C26-C28 \\sim C27-C28 \\sim C27A-C28A \\sim C26A-C27A \\sim
C26A-C28A
 with sigma of 0.04
 F16-F17 \\sim F16-F18 \\sim F17-F18 \\sim F16A-F17A \\sim F16A-F18A \\sim
F17A-F18A
 with sigma of 0.04
 C68-F13 \\sim C68-F14 \\sim C68-F15 \\sim C68-F13A \\sim C68-F14A \\sim
C68-F15A
 with sigma of 0.02
 F13-F14 \\sim F13-F15 \\sim F14-F15 \\sim F13A-F14A \\sim F14A-F15A \\sim
F13A-F15A
 with sigma of 0.04
 C89-F1 \\sim C89-F2 \\sim C89-F3 \\sim C89-F1A \\sim C89-F2A \\sim C89-F3A
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C58 \\sim C58A \\sim C59 \\sim C59A \\sim C56 \\sim C56A \\sim C57A \\sim C57:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C26 \\sim C26A \\sim C27 \\sim C27A \\sim C28 \\sim C28A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
F16 \\sim F16A \\sim F17 \\sim F17A \\sim F18 \\sim F18A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
F13 \\sim F13A \\sim F14 \\sim F14A \\sim F15 \\sim F15A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=FVAR(2)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(3)
 Sof(F16)=Sof(F17)=Sof(F18)=Sof(C65)=FVAR(3)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(4)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(4)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(5)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(5)
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C56A)=Sof(C57A)=Sof(H57E)=
 Sof(H57F)=Sof(H57G)=Sof(C59A)=Sof(H59C)=Sof(H59D)=Sof(H59E)=1-FVAR(6)
 Sof(C56)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=Sof(H58B)=
 Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H57D)=FVAR(6)
5.a Me refined with riding coordinates:
 C58(H58A,H58B,H58C)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C12(H12), C13(H13), C20(H20), C21(H21), C23(H23),
 C29(H29), C30(H30), C33(H33), C34(H34), C40(H40), C41(H41), C43(H43), C49(H49),
  C50(H50), C53(H53), C54(H54), C60(H60), C61(H61), C63(H), C66(HA), C69(HB),
 C71(HC), C74(HD), C77(HE), C79(HF), C82(HG), C85(HH), C87(HI), C90(HJ), C93(HK)
5.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C),
 C26A(H26D,H26E,H26F), C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F), C28(H28A,H28B,
 H28C), C28A(H28D,H28E,H28F), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C57(H57A,H57B,H57C), C59(H59A,H59B,H57D), C58A(H58D,H58E,H58F),
 C57A(H57E,H57F,H57G), C59A(H59C,H59D,H59E)
;
_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
Au1 Au 0.36436(4) 0.20005(4) 0.23061(3) 0.0627(2) Uani 1 1 d . . . . .
P1 P 0.49842(18) 0.14392(17) 0.21549(14) 0.0459(6) Uani 1 1 d . . . . .
N1 N 0.2360(5) 0.2547(5) 0.2489(4) 0.0373(16) Uani 1 1 d . . . . .
H1A H 0.227639 0.272472 0.203756 0.045 Uiso 1 1 calc R U . . .
H1B H 0.236020 0.299460 0.268662 0.045 Uiso 1 1 calc R U . . .
H1C H 0.189807 0.215537 0.282177 0.045 Uiso 1 1 calc R U . . .
C1 C 0.4845(7) 0.0283(8) 0.2510(6) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.5450(7) -0.0198(8) 0.2089(6) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.596864 0.007793 0.165717 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5315(8) -0.1062(7) 0.2282(6) 0.049(2) Uani 1 1 d . . . . .
C4 C 0.5914(9) -0.1601(8) 0.1779(6) 0.059(3) Uani 1 1 d . . . . .
C5 C 0.5303(10) -0.2040(11) 0.1497(8) 0.078(4) Uani 1 1 d . . . . .
H5A H 0.504105 -0.161531 0.119466 0.117 Uiso 1 1 calc R U . . .
H5B H 0.480687 -0.239399 0.193540 0.117 Uiso 1 1 calc R U . . .
H5C H 0.566818 -0.239304 0.117938 0.117 Uiso 1 1 calc R U . . .
C6 C 0.6680(9) -0.1060(9) 0.1077(6) 0.066(3) Uani 1 1 d . . . . .
H6A H 0.708649 -0.142706 0.080248 0.099 Uiso 1 1 calc R U . . .
H6B H 0.703182 -0.070983 0.123889 0.099 Uiso 1 1 calc R U . . .
H6C H 0.641093 -0.069617 0.073922 0.099 Uiso 1 1 calc R U . . .
C7 C 0.6312(10) -0.2283(9) 0.2234(8) 0.069(3) Uani 1 1 d . . . . .
H7A H 0.581222 -0.266023 0.264868 0.103 Uiso 1 1 calc R U . . .
H7B H 0.667946 -0.202177 0.244815 0.103 Uiso 1 1 calc R U . . .
H7C H 0.670024 -0.260747 0.189793 0.103 Uiso 1 1 calc R U . . .
C8 C 0.4598(8) -0.1452(8) 0.2929(7) 0.059(3) Uani 1 1 d . . . . .
H8 H 0.451170 -0.205040 0.308336 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3993(9) -0.0990(9) 0.3364(7) 0.064(3) Uani 1 1 d . . . . .
H9 H 0.349805 -0.127822 0.380996 0.077 Uiso 1 1 calc R U . . .
C10 C 0.4092(7) -0.0112(7) 0.3163(6) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.3350(8) 0.0323(8) 0.3625(6) 0.054(3) Uani 1 1 d . . . . .
C12 C 0.2450(9) 0.0130(9) 0.3719(8) 0.066(3) Uani 1 1 d . . . . .
H12 H 0.233017 -0.025832 0.346949 0.079 Uiso 1 1 calc R U . . .
C13 C 0.1728(8) 0.0481(9) 0.4159(8) 0.066(3) Uani 1 1 d . . . . .
H13 H 0.112381 0.034470 0.419479 0.079 Uiso 1 1 calc R U . . .
C15 C 0.1867(9) 0.1029(8) 0.4550(7) 0.059(3) Uani 1 1 d . . . . .
C16 C 0.1043(9) 0.1382(8) 0.5085(7) 0.063(3) Uani 1 1 d . . . . .
C17 C 0.0414(10) 0.1763(10) 0.4675(9) 0.078(4) Uani 1 1 d . . . . .
H17A H 0.017995 0.132845 0.450699 0.117 Uiso 1 1 calc R U . . .
H17B H 0.075544 0.222300 0.423027 0.117 Uiso 1 1 calc R U . . .
H17C H -0.010057 0.198239 0.502257 0.117 Uiso 1 1 calc R U . . .
C18 C 0.0510(9) 0.0652(9) 0.5755(9) 0.073(4) Uani 1 1 d . . . . .
H18A H -0.006964 0.083681 0.605666 0.110 Uiso 1 1 calc R U . . .
H18B H 0.087174 0.046216 0.607586 0.110 Uiso 1 1 calc R U . . .
H18C H 0.038299 0.018601 0.556542 0.110 Uiso 1 1 calc R U . . .
C19 C 0.1337(10) 0.2036(9) 0.5410(8) 0.071(4) Uani 1 1 d . . . . .
H19A H 0.079308 0.226677 0.571345 0.107 Uiso 1 1 calc R U . . .
H19B H 0.173440 0.249237 0.499058 0.107 Uiso 1 1 calc R U . . .
H19C H 0.167174 0.176862 0.573495 0.107 Uiso 1 1 calc R U . . .
C20 C 0.2750(7) 0.1261(7) 0.4454(6) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.286100 0.165063 0.470599 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3487(8) 0.0918(7) 0.3981(7) 0.055(3) Uani 1 1 d . . . . .
H21 H 0.409536 0.109819 0.390173 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5813(8) 0.1643(7) 0.1159(6) 0.049(2) Uani 1 1 d . . . . .
C23 C 0.6727(8) 0.1839(7) 0.1018(6) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.690453 0.185088 0.143433 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7390(8) 0.2017(7) 0.0288(6) 0.054(3) Uani 1 1 d . . . . .
C25 C 0.8402(8) 0.2216(8) 0.0141(6) 0.065(3) Uani 1 1 d D . . . .
C26 C 0.8720(19) 0.3034(15) -0.0506(14) 0.106(8) Uani 0.60(2) 1 d D U P A 1
H26A H 0.832748 0.347851 -0.035894 0.159 Uiso 0.60(2) 1 calc R U P A 1
H26B H 0.868017 0.293581 -0.097096 0.159 Uiso 0.60(2) 1 calc R U P A 1
H26C H 0.935625 0.320784 -0.060178 0.159 Uiso 0.60(2) 1 calc R U P A 1
C26A C 0.847(3) 0.289(2) 0.052(2) 0.095(9) Uani 0.43(4) 1 d D U P A 2
H26D H 0.801041 0.274662 0.103983 0.143 Uiso 0.43(4) 1 calc R U P A 2
H26E H 0.836190 0.342947 0.022892 0.143 Uiso 0.43(4) 1 calc R U P A 2
H26F H 0.908364 0.291984 0.054088 0.143 Uiso 0.43(4) 1 calc R U P A 2
C27 C 0.8988(16) 0.1539(16) -0.0134(15) 0.087(6) Uani 0.60(2) 1 d D U P A 1
H27A H 0.954998 0.155401 -0.002498 0.131 Uiso 0.60(2) 1 calc R U P A 1
H27B H 0.914583 0.163839 -0.068493 0.131 Uiso 0.60(2) 1 calc R U P A 1
H27C H 0.864731 0.098556 0.013001 0.131 Uiso 0.60(2) 1 calc R U P A 1
C27A C 0.896(2) 0.243(3) -0.0703(12) 0.097(9) Uani 0.40(2) 1 d D U P A 2
H27D H 0.864654 0.283175 -0.097719 0.145 Uiso 0.40(2) 1 calc R U P A 2
H27E H 0.901494 0.191229 -0.087824 0.145 Uiso 0.40(2) 1 calc R U P A 2
H27F H 0.956636 0.267572 -0.080206 0.145 Uiso 0.40(2) 1 calc R U P A 2
C28 C 0.8560(14) 0.2375(19) 0.0818(12) 0.075(6) Uani 0.60(2) 1 d D U P A 1
H28A H 0.920838 0.255211 0.067252 0.113 Uiso 0.60(2) 1 calc R U P A 1
H28B H 0.839115 0.185576 0.123435 0.113 Uiso 0.60(2) 1 calc R U P A 1
H28C H 0.818317 0.281964 0.098822 0.113 Uiso 0.60(2) 1 calc R U P A 1
C28A C 0.872(2) 0.1395(17) 0.0515(19) 0.083(7) Uani 0.40(2) 1 d D U P A 2
H28D H 0.938431 0.139729 0.027412 0.124 Uiso 0.40(2) 1 calc R U P A 2
H28E H 0.842054 0.091513 0.044916 0.124 Uiso 0.40(2) 1 calc R U P A 2
H28F H 0.855072 0.134793 0.106027 0.124 Uiso 0.40(2) 1 calc R U P A 2
C29 C 0.7098(9) 0.1982(9) -0.0297(8) 0.067(3) Uani 1 1 d . . . . .
H29 H 0.753165 0.209235 -0.080474 0.081 Uiso 1 1 calc R U . . .
C30 C 0.6187(9) 0.1789(9) -0.0156(7) 0.066(3) Uani 1 1 d . . . . .
H30 H 0.600865 0.176567 -0.056886 0.079 Uiso 1 1 calc R U . . .
C31 C 0.5529(8) 0.1630(7) 0.0570(6) 0.052(2) Uani 1 1 d . . . . .
C32 C 0.4521(8) 0.1454(8) 0.0687(6) 0.056(3) Uani 1 1 d . . . . .
C33 C 0.4076(8) 0.0641(8) 0.1024(7) 0.057(3) Uani 1 1 d . . . . .
H33 H 0.440456 0.017272 0.115034 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3132(9) 0.0532(8) 0.1171(7) 0.063(3) Uani 1 1 d . . . . .
H34 H 0.282453 -0.001628 0.140352 0.075 Uiso 1 1 calc R U . . .
C35 C 0.2649(8) 0.1191(8) 0.0988(6) 0.054(3) Uani 1 1 d . . . . .
C36 C 0.1600(9) 0.1019(10) 0.1171(8) 0.072(4) Uani 1 1 d . . . . .
C37 C 0.1433(9) 0.0334(9) 0.0816(7) 0.065(3) Uani 1 1 d . . . . .
H37A H 0.178639 0.049711 0.026540 0.098 Uiso 1 1 calc R U . . .
H37B H 0.077868 0.026674 0.090487 0.098 Uiso 1 1 calc R U . . .
H37C H 0.162542 -0.020067 0.104909 0.098 Uiso 1 1 calc R U . . .
C38 C 0.1170(10) 0.1800(11) 0.0881(11) 0.087(5) Uani 1 1 d . . . . .
H38A H 0.131593 0.226471 0.106281 0.130 Uiso 1 1 calc R U . . .
H38B H 0.050349 0.168068 0.107055 0.130 Uiso 1 1 calc R U . . .
H38C H 0.141267 0.195751 0.032151 0.130 Uiso 1 1 calc R U . . .
C39 C 0.1127(10) 0.0694(12) 0.2045(9) 0.087(5) Uani 1 1 d . . . . .
H39A H 0.133758 0.014348 0.221966 0.130 Uiso 1 1 calc R U . . .
H39B H 0.046170 0.063808 0.218248 0.130 Uiso 1 1 calc R U . . .
H39C H 0.128234 0.109470 0.228902 0.130 Uiso 1 1 calc R U . . .
C40 C 0.3095(8) 0.1982(9) 0.0625(6) 0.060(3) Uani 1 1 d . . . . .
H40 H 0.277470 0.243767 0.045921 0.072 Uiso 1 1 calc R U . . .
C41 C 0.4011(9) 0.2110(9) 0.0503(8) 0.065(3) Uani 1 1 d . . . . .
H41 H 0.430064 0.266625 0.028513 0.078 Uiso 1 1 calc R U . . .
C42 C 0.5621(8) 0.1862(7) 0.2642(5) 0.050(2) Uani 1 1 d . . . . .
C43 C 0.6134(8) 0.1329(7) 0.2984(6) 0.050(2) Uani 1 1 d . . . . .
H43 H 0.610778 0.074927 0.299215 0.060 Uiso 1 1 calc R U . . .
C44 C 0.6688(9) 0.1613(9) 0.3318(7) 0.068(3) Uani 1 1 d . . . . .
C45 C 0.7278(9) 0.1067(9) 0.3673(8) 0.068(3) Uani 1 1 d . . . . .
C46 C 0.7117(13) 0.0133(11) 0.3720(10) 0.089(5) Uani 1 1 d . . . . .
H46A H 0.747400 -0.020516 0.399255 0.134 Uiso 1 1 calc R U . . .
H46B H 0.730883 0.005643 0.320324 0.134 Uiso 1 1 calc R U . . .
H46C H 0.646382 -0.005035 0.399358 0.134 Uiso 1 1 calc R U . . .
C47 C 0.8299(12) 0.1315(13) 0.3149(12) 0.106(6) Uani 1 1 d . . . . .
H47A H 0.869211 0.103585 0.341541 0.159 Uiso 1 1 calc R U . . .
H47B H 0.842464 0.192787 0.302186 0.159 Uiso 1 1 calc R U . . .
H47C H 0.842511 0.113763 0.267942 0.159 Uiso 1 1 calc R U . . .
C48 C 0.7128(14) 0.1144(12) 0.4456(10) 0.096(5) Uani 1 1 d . . . . .
H48A H 0.646826 0.110145 0.475204 0.143 Uiso 1 1 calc R U . . .
H48B H 0.740470 0.169004 0.442181 0.143 Uiso 1 1 calc R U . . .
H48C H 0.741074 0.068913 0.470955 0.143 Uiso 1 1 calc R U . . .
C49 C 0.6672(10) 0.2471(9) 0.3288(7) 0.070(3) Uani 1 1 d . . . . .
H49 H 0.703473 0.270199 0.350450 0.084 Uiso 1 1 calc R U . . .
C50 C 0.6158(9) 0.2989(8) 0.2963(9) 0.068(3) Uani 1 1 d . . . . .
H50 H 0.617443 0.356595 0.296714 0.082 Uiso 1 1 calc R U . . .
C51 C 0.5614(8) 0.2721(7) 0.2627(6) 0.054(3) Uani 1 1 d . . . . .
C52 C 0.5065(7) 0.3312(8) 0.2297(6) 0.056(3) Uani 1 1 d . . . . .
C53 C 0.5291(9) 0.3635(9) 0.1511(7) 0.065(3) Uani 1 1 d . . . . .
H53 H 0.580713 0.345646 0.116147 0.078 Uiso 1 1 calc R U . . .
C54 C 0.4766(9) 0.4210(9) 0.1249(7) 0.066(3) Uani 1 1 d . . . . .
H54 H 0.493919 0.441923 0.071208 0.079 Uiso 1 1 calc R U . . .
C55 C 0.4000(9) 0.4510(8) 0.1710(7) 0.062(3) Uani 1 1 d . . . . .
C56 C 0.332(6) 0.527(7) 0.150(4) 0.079(6) Uani 0.17(3) 1 d D U P B 1
C57 C 0.305(8) 0.506(8) 0.087(6) 0.081(8) Uani 0.17(3) 1 d D U P B 1
H57A H 0.342900 0.463236 0.067369 0.121 Uiso 0.17(3) 1 calc R U P B 1
H57B H 0.313692 0.557147 0.045607 0.121 Uiso 0.17(3) 1 calc R U P B 1
H57C H 0.240132 0.484436 0.108862 0.121 Uiso 0.17(3) 1 calc R U P B 1
C58 C 0.231(6) 0.506(7) 0.205(5) 0.074(9) Uani 0.17(3) 1 d D U P B 1
H58A H 0.223875 0.513534 0.254620 0.111 Uiso 0.17(3) 1 calc R U P B 1
H58B H 0.191873 0.543130 0.183422 0.111 Uiso 0.17(3) 1 calc R U P B 1
H58C H 0.212292 0.447025 0.210263 0.111 Uiso 0.17(3) 1 calc R U P B 1
C59 C 0.363(8) 0.592(6) 0.071(4) 0.084(7) Uani 0.17(3) 1 d D U P B 1
H59A H 0.429540 0.606910 0.052552 0.126 Uiso 0.17(3) 1 calc R U P B 1
H59B H 0.330586 0.642764 0.074796 0.126 Uiso 0.17(3) 1 calc R U P B 1
H57D H 0.350058 0.566990 0.034518 0.126 Uiso 0.17(3) 1 calc R U P B 1
C60 C 0.3778(8) 0.4205(8) 0.2487(7) 0.058(3) Uani 1 1 d . . . . .
H60 H 0.326451 0.439795 0.282704 0.070 Uiso 1 1 calc R U . . .
C61 C 0.4295(8) 0.3618(8) 0.2781(6) 0.056(3) Uani 1 1 d . . . . .
H61 H 0.412534 0.341896 0.331868 0.067 Uiso 1 1 calc R U . . .
F1 F 0.5116(13) 0.4422(8) 0.3809(14) 0.080(5) Uani 0.59(2) 1 d D U P C 1
F1A F 0.482(2) 0.4396(11) 0.397(2) 0.097(7) Uani 0.41(2) 1 d D U P C 2
F2 F 0.4793(18) 0.5526(13) 0.3052(12) 0.116(6) Uani 0.59(2) 1 d D U P C 1
F2A F 0.5309(14) 0.5275(17) 0.2904(9) 0.092(6) Uani 0.41(2) 1 d D U P C 2
F3 F 0.4076(9) 0.5162(12) 0.4250(12) 0.099(5) Uani 0.59(2) 1 d D U P C 1
F3A F 0.4142(15) 0.5536(18) 0.371(2) 0.109(6) Uani 0.41(2) 1 d D U P C 2
F4 F 0.6052(7) 0.8253(6) 0.4308(5) 0.091(3) Uani 1 1 d . . . . .
F5 F 0.5840(6) 0.7372(6) 0.5367(4) 0.078(2) Uani 1 1 d . . . . .
F6 F 0.4742(6) 0.7589(8) 0.4943(6) 0.106(3) Uani 1 1 d . . . . .
F7 F 0.8972(7) 0.9159(7) 0.1245(5) 0.101(3) Uani 1 1 d . . . . .
F8 F 0.7894(5) 0.9095(5) 0.2286(5) 0.075(2) Uani 1 1 d . . . . .
F9 F 0.9143(6) 0.9810(5) 0.2021(6) 0.091(3) Uani 1 1 d . . . . .
F10 F 1.1757(6) 0.7027(5) 0.2591(6) 0.086(2) Uani 1 1 d . . . . .
F11 F 1.1854(6) 0.8358(6) 0.2190(6) 0.095(3) Uani 1 1 d . . . . .
F12 F 1.1259(6) 0.7769(8) 0.3372(5) 0.101(3) Uani 1 1 d . . . . .
F13 F 1.079(2) 0.378(3) 0.1465(13) 0.124(9) Uani 0.40(2) 1 d D U P D 1
F13A F 1.0993(11) 0.3899(17) 0.1719(15) 0.125(7) Uani 0.60(2) 1 d D U P D 2
F14 F 0.973(2) 0.2938(15) 0.234(2) 0.129(9) Uani 0.40(2) 1 d D U P D 1
F14A F 0.9897(15) 0.3079(13) 0.1879(14) 0.119(6) Uani 0.60(2) 1 d D U P D 2
F15 F 1.0611(19) 0.3726(19) 0.2586(16) 0.107(7) Uani 0.40(2) 1 d D U P D 1
F15A F 1.0046(15) 0.3279(12) 0.2848(10) 0.109(6) Uani 0.60(2) 1 d D U P D 2
F16 F 0.9136(17) 0.6132(16) 0.0192(11) 0.153(8) Uani 0.643(18) 1 d D U P E 1
F16A F 0.886(3) 0.533(4) 0.020(2) 0.153(10) Uani 0.357(18) 1 d D U P E 2
F17 F 0.835(2) 0.4997(15) 0.0476(15) 0.153(8) Uani 0.643(18) 1 d D U P E 1
F17A F 0.752(3) 0.510(3) 0.0999(19) 0.154(9) Uani 0.357(18) 1 d D U P E 2
F18 F 0.7715(17) 0.599(2) 0.0884(13) 0.144(8) Uani 0.643(18) 1 d D U P E 1
F18A F 0.819(4) 0.630(3) 0.068(3) 0.148(10) Uani 0.357(18) 1 d D U P E 2
F19 F 0.8170(6) 0.2613(5) 0.5307(5) 0.078(2) Uani 1 1 d . . . . .
F20 F 0.6911(6) 0.3019(5) 0.5196(5) 0.085(2) Uani 1 1 d . . . . .
F21 F 0.7130(6) 0.2928(5) 0.6247(5) 0.083(2) Uani 1 1 d . . . . .
F22 F 0.9779(5) 0.6135(5) 0.5405(4) 0.0686(18) Uani 1 1 d . . . . .
F23 F 0.8410(5) 0.6100(5) 0.6186(4) 0.0654(17) Uani 1 1 d . . . . .
F24 F 0.9209(6) 0.5045(5) 0.6362(4) 0.0704(19) Uani 1 1 d . . . . .
C62 C 0.8641(10) 0.5429(9) 0.2703(7) 0.069(3) Uani 1 1 d . . . . .
C63 C 0.8375(10) 0.5662(10) 0.2076(8) 0.074(4) Uani 1 1 d . . . . .
H H 0.796076 0.608874 0.206059 0.089 Uiso 1 1 calc R U . . .
C64 C 0.8697(13) 0.5289(12) 0.1467(9) 0.090(5) Uani 1 1 d . . . . .
C65 C 0.844(2) 0.5545(16) 0.0817(12) 0.082(8) Uani 0.643(18) 1 d . . P . .
C66 C 0.9265(13) 0.4632(11) 0.1503(9) 0.092(5) Uani 1 1 d . . . . .
HA H 0.947332 0.436122 0.110130 0.110 Uiso 1 1 calc R U . . .
C67 C 0.9516(12) 0.4384(12) 0.2110(9) 0.089(5) Uani 1 1 d . . . . .
C68 C 1.0130(11) 0.3695(11) 0.2144(8) 0.106(6) Uani 1 1 d D . . . .
C69 C 0.9199(11) 0.4802(8) 0.2674(8) 0.071(3) Uani 1 1 d . . . . .
HB H 0.939887 0.462477 0.309141 0.085 Uiso 1 1 calc R U . . .
C70 C 0.8376(7) 0.5370(7) 0.4185(6) 0.052(3) Uani 1 1 d . . . . .
C71 C 0.7991(8) 0.4531(8) 0.4485(7) 0.056(3) Uani 1 1 d . . . . .
HC H 0.775433 0.427898 0.419426 0.067 Uiso 1 1 calc R U . . .
C72 C 0.7950(8) 0.4065(8) 0.5198(7) 0.058(3) Uani 1 1 d . . . . .
C73 C 0.7543(9) 0.3161(9) 0.5494(8) 0.067(3) Uani 1 1 d . . . . .
C74 C 0.8281(8) 0.4399(8) 0.5638(6) 0.055(3) Uani 1 1 d . . . . .
HD H 0.824655 0.407308 0.612661 0.066 Uiso 1 1 calc R U . . .
C75 C 0.9025(8) 0.5618(8) 0.5829(6) 0.057(3) Uani 1 1 d . . . . .
C76 C 0.8666(8) 0.5220(7) 0.5358(6) 0.054(3) Uani 1 1 d . . . . .
C77 C 0.8717(7) 0.5679(8) 0.4647(6) 0.054(3) Uani 1 1 d . . . . .
HE H 0.900060 0.623797 0.446102 0.065 Uiso 1 1 calc R U . . .
C78 C 0.8926(8) 0.6821(8) 0.3010(6) 0.055(3) Uani 1 1 d . . . . .
C79 C 0.9828(9) 0.6899(8) 0.2974(6) 0.057(3) Uani 1 1 d . . . . .
HF H 1.008278 0.640903 0.317228 0.068 Uiso 1 1 calc R U . . .
C80 C 1.0366(8) 0.7654(8) 0.2665(6) 0.055(3) Uani 1 1 d . . . . .
C81 C 1.1313(9) 0.7700(9) 0.2700(7) 0.065(3) Uani 1 1 d . . . . .
C82 C 1.0023(9) 0.8367(8) 0.2353(7) 0.061(3) Uani 1 1 d . . . . .
HG H 1.038957 0.888802 0.214271 0.073 Uiso 1 1 calc R U . . .
C83 C 0.9161(8) 0.8331(8) 0.2343(6) 0.057(3) Uani 1 1 d . . . . .
C84 C 0.8782(9) 0.9100(10) 0.1981(7) 0.071(4) Uani 1 1 d . . . . .
C85 C 0.8611(8) 0.7575(8) 0.2665(7) 0.057(3) Uani 1 1 d . . . . .
HH H 0.801050 0.756072 0.265427 0.068 Uiso 1 1 calc R U . . .
C86 C 0.7184(9) 0.6095(8) 0.3641(6) 0.059(3) Uani 1 1 d . . . . .
C87 C 0.6530(9) 0.5616(8) 0.3552(7) 0.059(3) Uani 1 1 d . . . . .
HI H 0.671992 0.518672 0.329264 0.071 Uiso 1 1 calc R U . . .
C88 C 0.5607(9) 0.5745(8) 0.3829(8) 0.065(3) Uani 1 1 d . . . . .
C89 C 0.4932(9) 0.5226(8) 0.3684(8) 0.086(5) Uani 1 1 d D . . . .
C90 C 0.5286(9) 0.6333(8) 0.4230(7) 0.061(3) Uani 1 1 d . . . . .
HJ H 0.464980 0.640529 0.443411 0.073 Uiso 1 1 calc R U . . .
C91 C 0.5932(8) 0.6820(8) 0.4327(7) 0.058(3) Uani 1 1 d . . . . .
C92 C 0.5630(9) 0.7508(10) 0.4733(8) 0.068(3) Uani 1 1 d . . . . .
C93 C 0.6855(8) 0.6687(8) 0.4053(6) 0.057(3) Uani 1 1 d . . . . .
HK H 0.727562 0.701141 0.414887 0.069 Uiso 1 1 calc R U . . .
B1 B 0.8285(10) 0.5927(10) 0.3395(8) 0.061(3) Uani 1 1 d . . . . .
C58A C 0.2647(17) 0.5399(16) 0.1938(12) 0.086(5) Uani 0.83(3) 1 d D U P B 2
H58D H 0.221036 0.562674 0.169847 0.128 Uiso 0.83(3) 1 calc R U P B 2
H58E H 0.284279 0.582905 0.213306 0.128 Uiso 0.83(3) 1 calc R U P B 2
H58F H 0.235407 0.490154 0.236027 0.128 Uiso 0.83(3) 1 calc R U P B 2
C56A C 0.3487(11) 0.5150(11) 0.1344(9) 0.074(4) Uani 0.83(3) 1 d D U P B 2
C57A C 0.3198(16) 0.4822(16) 0.0768(12) 0.082(5) Uani 0.83(3) 1 d D U P B 2
H57E H 0.372246 0.459479 0.043780 0.122 Uiso 0.83(3) 1 calc R U P B 2
H57F H 0.299245 0.528798 0.045560 0.122 Uiso 0.83(3) 1 calc R U P B 2
H57G H 0.269708 0.437699 0.104894 0.122 Uiso 0.83(3) 1 calc R U P B 2
C59A C 0.4125(15) 0.5976(12) 0.0920(11) 0.087(5) Uani 0.83(3) 1 d D U P B 2
H59C H 0.441377 0.611167 0.125318 0.131 Uiso 0.83(3) 1 calc R U P B 2
H59D H 0.376274 0.643802 0.078613 0.131 Uiso 0.83(3) 1 calc R U P B 2
H59E H 0.459909 0.589991 0.045462 0.131 Uiso 0.83(3) 1 calc R U P B 2


_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 2.234(3) . ?
Au1 N1 2.139(7) . ?
P1 C1 1.838(12) . ?
P1 C22 1.853(10) . ?
P1 C42 1.846(11) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C1 C2 1.393(15) . ?
C1 C10 1.402(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(17) . ?
C3 C4 1.540(16) . ?
C3 C8 1.365(16) . ?
C4 C5 1.53(2) . ?
C4 C6 1.532(18) . ?
C4 C7 1.519(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.384(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(18) . ?
C10 C11 1.489(15) . ?
C11 C12 1.389(17) . ?
C11 C21 1.388(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(17) . ?
C13 H13 0.9500 . ?
C13 C15 1.381(18) . ?
C15 C16 1.550(16) . ?
C15 C20 1.376(17) . ?
C16 C17 1.52(2) . ?
C16 C18 1.52(2) . ?
C16 C19 1.527(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.406(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(16) . ?
C22 C31 1.377(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(15) . ?
C24 C25 1.533(17) . ?
C24 C29 1.385(18) . ?
C25 C26 1.538(18) . ?
C25 C26A 1.494(18) . ?
C25 C27 1.510(17) . ?
C25 C27A 1.507(18) . ?
C25 C28 1.507(16) . ?
C25 C28A 1.529(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.380(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(17) . ?
C31 C32 1.536(16) . ?
C32 C33 1.400(18) . ?
C32 C41 1.385(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.410(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.360(18) . ?
C35 C36 1.567(18) . ?
C35 C40 1.375(18) . ?
C36 C37 1.53(2) . ?
C36 C38 1.52(2) . ?
C36 C39 1.54(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.379(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(16) . ?
C42 C51 1.404(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.401(18) . ?
C44 C45 1.50(2) . ?
C44 C49 1.40(2) . ?
C45 C46 1.54(2) . ?
C45 C47 1.55(2) . ?
C45 C48 1.49(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.36(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.380(18) . ?
C51 C52 1.469(17) . ?
C52 C53 1.398(17) . ?
C52 C61 1.414(16) . ?
C53 H53 0.9500 . ?
C53 C54 1.366(19) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(18) . ?
C55 C56 1.70(10) . ?
C55 C60 1.381(17) . ?
C55 C56A 1.51(2) . ?
C56 C57 1.55(2) . ?
C56 C58 1.55(2) . ?
C56 C59 1.55(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H57D 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.396(18) . ?
C61 H61 0.9500 . ?
F1 C89 1.329(14) . ?
F1A C89 1.326(16) . ?
F2 C89 1.301(14) . ?
F2A C89 1.399(15) . ?
F3 C89 1.383(14) . ?
F3A C89 1.321(15) . ?
F4 C92 1.321(17) . ?
F5 C92 1.353(16) . ?
F6 C92 1.318(15) . ?
F7 C84 1.330(16) . ?
F8 C84 1.304(15) . ?
F9 C84 1.335(18) . ?
F10 C81 1.319(16) . ?
F11 C81 1.327(16) . ?
F12 C81 1.312(15) . ?
F13 C68 1.331(17) . ?
F13A C68 1.305(16) . ?
F14 C68 1.307(17) . ?
F14A C68 1.354(15) . ?
F15 C68 1.341(17) . ?
F15A C68 1.329(16) . ?
F16 C65 1.44(3) . ?
F16A C65 1.27(5) . ?
F17 C65 1.28(3) . ?
F17A C65 1.51(5) . ?
F18 C65 1.33(3) . ?
F18A C65 1.29(5) . ?
F19 C73 1.339(16) . ?
F20 C73 1.364(16) . ?
F21 C73 1.325(16) . ?
F22 C75 1.335(14) . ?
F23 C75 1.346(13) . ?
F24 C75 1.328(14) . ?
C62 C63 1.39(2) . ?
C62 C69 1.34(2) . ?
C62 B1 1.67(2) . ?
C63 H 0.9500 . ?
C63 C64 1.40(2) . ?
C64 C65 1.42(3) . ?
C64 C66 1.39(3) . ?
C66 HA 0.9500 . ?
C66 C67 1.34(3) . ?
C67 C68 1.48(3) . ?
C67 C69 1.38(2) . ?
C69 HB 0.9500 . ?
C70 C71 1.406(17) . ?
C70 C77 1.390(17) . ?
C70 B1 1.63(2) . ?
C71 HC 0.9500 . ?
C71 C72 1.386(17) . ?
C72 C73 1.511(19) . ?
C72 C74 1.365(18) . ?
C74 HD 0.9500 . ?
C74 C76 1.380(18) . ?
C75 C76 1.506(18) . ?
C76 C77 1.374(16) . ?
C77 HE 0.9500 . ?
C78 C79 1.396(17) . ?
C78 C85 1.426(18) . ?
C78 B1 1.64(2) . ?
C79 HF 0.9500 . ?
C79 C80 1.382(17) . ?
C80 C81 1.515(18) . ?
C80 C82 1.374(18) . ?
C82 HG 0.9500 . ?
C82 C83 1.362(18) . ?
C83 C84 1.509(19) . ?
C83 C85 1.391(18) . ?
C85 HH 0.9500 . ?
C86 C87 1.388(18) . ?
C86 C93 1.389(17) . ?
C86 B1 1.656(19) . ?
C87 HI 0.9500 . ?
C87 C88 1.385(18) . ?
C88 C89 1.51(2) . ?
C88 C90 1.370(19) . ?
C90 HJ 0.9500 . ?
C90 C91 1.392(18) . ?
C91 C92 1.514(18) . ?
C91 C93 1.387(17) . ?
C93 HK 0.9500 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C58A C56A 1.539(16) . ?
C56A C57A 1.556(17) . ?
C56A C59A 1.553(17) . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C57A H57G 0.9800 . ?
C59A H59C 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 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
N1 Au1 P1 177.9(2) . . ?
C1 P1 Au1 112.3(3) . . ?
C1 P1 C22 104.4(5) . . ?
C1 P1 C42 108.3(5) . . ?
C22 P1 Au1 115.9(4) . . ?
C42 P1 Au1 111.8(4) . . ?
C42 P1 C22 103.4(5) . . ?
Au1 N1 H1A 109.5 . . ?
Au1 N1 H1B 109.5 . . ?
Au1 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 C1 P1 119.4(8) . . ?
C2 C1 C10 120.2(11) . . ?
C10 C1 P1 120.2(8) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(10) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 122.5(10) . . ?
C8 C3 C2 118.4(10) . . ?
C8 C3 C4 119.0(11) . . ?
C5 C4 C3 108.0(10) . . ?
C5 C4 C6 107.7(10) . . ?
C6 C4 C3 111.8(10) . . ?
C7 C4 C3 111.2(9) . . ?
C7 C4 C5 107.5(12) . . ?
C7 C4 C6 110.5(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8 119.4 . . ?
C3 C8 C9 121.1(12) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(11) . . ?
C10 C9 H9 119.2 . . ?
C1 C10 C11 125.8(11) . . ?
C9 C10 C1 117.0(10) . . ?
C9 C10 C11 117.0(10) . . ?
C12 C11 C10 119.0(11) . . ?
C21 C11 C10 124.7(10) . . ?
C21 C11 C12 116.3(10) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.3(12) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C15 120.8(12) . . ?
C15 C13 H13 119.6 . . ?
C13 C15 C16 120.6(11) . . ?
C20 C15 C13 118.9(11) . . ?
C20 C15 C16 120.6(11) . . ?
C17 C16 C15 110.8(11) . . ?
C17 C16 C18 108.6(12) . . ?
C17 C16 C19 109.4(11) . . ?
C18 C16 C15 107.8(10) . . ?
C18 C16 C19 107.2(11) . . ?
C19 C16 C15 112.8(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20 120.2 . . ?
C15 C20 C21 119.7(11) . . ?
C21 C20 H20 120.2 . . ?
C11 C21 C20 121.8(11) . . ?
C11 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 P1 118.2(8) . . ?
C31 C22 P1 121.2(9) . . ?
C31 C22 C23 120.6(10) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.0(10) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 121.5(10) . . ?
C29 C24 C23 116.7(11) . . ?
C29 C24 C25 121.7(10) . . ?
C24 C25 C26 106.2(14) . . ?
C26A C25 C24 108.7(17) . . ?
C26A C25 C27A 114.7(18) . . ?
C26A C25 C28A 109.9(17) . . ?
C27 C25 C24 111.9(13) . . ?
C27 C25 C26 107.3(14) . . ?
C27A C25 C24 110.0(17) . . ?
C27A C25 C28A 107.6(16) . . ?
C28 C25 C24 113.5(11) . . ?
C28 C25 C26 107.4(15) . . ?
C28 C25 C27 110.1(13) . . ?
C28A C25 C24 105.5(16) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C24 C29 H29 119.4 . . ?
C30 C29 C24 121.1(12) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.7(11) . . ?
C31 C30 H30 119.1 . . ?
C22 C31 C30 117.8(11) . . ?
C22 C31 C32 122.9(10) . . ?
C30 C31 C32 119.4(10) . . ?
C33 C32 C31 121.4(11) . . ?
C41 C32 C31 120.3(11) . . ?
C41 C32 C33 118.1(11) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.6(12) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(12) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C36 118.7(12) . . ?
C34 C35 C40 119.4(12) . . ?
C40 C35 C36 121.8(12) . . ?
C37 C36 C35 110.9(11) . . ?
C37 C36 C39 108.0(12) . . ?
C38 C36 C35 112.7(12) . . ?
C38 C36 C37 107.8(12) . . ?
C38 C36 C39 109.8(13) . . ?
C39 C36 C35 107.5(11) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40 120.1 . . ?
C35 C40 C41 119.7(13) . . ?
C41 C40 H40 120.1 . . ?
C32 C41 H41 119.0 . . ?
C40 C41 C32 122.1(13) . . ?
C40 C41 H41 119.0 . . ?
C43 C42 P1 119.0(8) . . ?
C43 C42 C51 121.4(10) . . ?
C51 C42 P1 119.5(9) . . ?
C42 C43 H43 118.7 . . ?
C42 C43 C44 122.5(11) . . ?
C44 C43 H43 118.7 . . ?
C43 C44 C45 124.6(12) . . ?
C49 C44 C43 114.6(13) . . ?
C49 C44 C45 120.8(13) . . ?
C44 C45 C46 112.1(12) . . ?
C44 C45 C47 108.9(12) . . ?
C46 C45 C47 105.0(14) . . ?
C48 C45 C44 112.4(12) . . ?
C48 C45 C46 108.2(13) . . ?
C48 C45 C47 110.0(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49 118.7 . . ?
C50 C49 C44 122.7(13) . . ?
C50 C49 H49 118.7 . . ?
C49 C50 H50 118.3 . . ?
C49 C50 C51 123.3(12) . . ?
C51 C50 H50 118.3 . . ?
C42 C51 C52 124.2(11) . . ?
C50 C51 C42 115.3(11) . . ?
C50 C51 C52 120.5(11) . . ?
C53 C52 C51 123.2(10) . . ?
C53 C52 C61 116.8(11) . . ?
C61 C52 C51 119.9(10) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.7(11) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 117.6 . . ?
C53 C54 C55 124.7(12) . . ?
C55 C54 H54 117.6 . . ?
C54 C55 C56 132(3) . . ?
C54 C55 C56A 119.2(12) . . ?
C60 C55 C54 116.1(12) . . ?
C60 C55 C56 112(3) . . ?
C60 C55 C56A 124.7(12) . . ?
C57 C56 C55 105(7) . . ?
C57 C56 C58 88(7) . . ?
C57 C56 C59 62(8) . . ?
C58 C56 C55 112(6) . . ?
C59 C56 C55 121(6) . . ?
C59 C56 C58 124(8) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H57D 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H57D 109.5 . . ?
H59B C59 H57D 109.5 . . ?
C55 C60 H60 119.4 . . ?
C55 C60 C61 121.2(11) . . ?
C61 C60 H60 119.4 . . ?
C52 C61 H61 119.3 . . ?
C60 C61 C52 121.4(11) . . ?
C60 C61 H61 119.3 . . ?
C63 C62 B1 120.4(13) . . ?
C69 C62 C63 113.6(13) . . ?
C69 C62 B1 125.9(12) . . ?
C62 C63 H 119.0 . . ?
C62 C63 C64 122.0(15) . . ?
C64 C63 H 119.0 . . ?
C63 C64 C65 122.0(18) . . ?
C66 C64 C63 119.3(15) . . ?
C66 C64 C65 118.7(16) . . ?
F16A C65 F17A 97(3) . . ?
F16A C65 F18A 112(3) . . ?
F16A C65 C64 122(3) . . ?
F17 C65 F16 100(2) . . ?
F17 C65 F18 105(3) . . ?
F17 C65 C64 120(2) . . ?
F18 C65 F16 100(2) . . ?
F18 C65 C64 117(2) . . ?
F18A C65 F17A 96(3) . . ?
F18A C65 C64 116(3) . . ?
C64 C65 F16 112(2) . . ?
C64 C65 F17A 109(2) . . ?
C64 C66 HA 120.2 . . ?
C67 C66 C64 119.6(14) . . ?
C67 C66 HA 120.2 . . ?
C66 C67 C68 119.6(15) . . ?
C66 C67 C69 117.8(16) . . ?
C69 C67 C68 122.6(16) . . ?
F13 C68 F15 101.8(18) . . ?
F13 C68 C67 111(2) . . ?
F13A C68 F14A 103.3(16) . . ?
F13A C68 F15A 110.0(18) . . ?
F13A C68 C67 115.8(18) . . ?
F14 C68 F13 106.3(19) . . ?
F14 C68 F15 109(2) . . ?
F14 C68 C67 115(2) . . ?
F14A C68 C67 110.3(17) . . ?
F15 C68 C67 113.3(17) . . ?
F15A C68 F14A 102.0(16) . . ?
F15A C68 C67 114.1(14) . . ?
C62 C69 C67 127.5(15) . . ?
C62 C69 HB 116.2 . . ?
C67 C69 HB 116.2 . . ?
C71 C70 B1 119.0(11) . . ?
C77 C70 C71 115.1(11) . . ?
C77 C70 B1 125.4(11) . . ?
C70 C71 HC 119.4 . . ?
C72 C71 C70 121.2(11) . . ?
C72 C71 HC 119.4 . . ?
C71 C72 C73 119.5(12) . . ?
C74 C72 C71 121.6(12) . . ?
C74 C72 C73 118.9(11) . . ?
F19 C73 F20 104.8(11) . . ?
F19 C73 C72 112.7(10) . . ?
F20 C73 C72 112.2(11) . . ?
F21 C73 F19 106.9(11) . . ?
F21 C73 F20 106.9(10) . . ?
F21 C73 C72 112.8(11) . . ?
C72 C74 HD 120.7 . . ?
C72 C74 C76 118.5(11) . . ?
C76 C74 HD 120.7 . . ?
F22 C75 F23 105.4(10) . . ?
F22 C75 C76 112.4(9) . . ?
F23 C75 C76 110.9(9) . . ?
F24 C75 F22 108.4(10) . . ?
F24 C75 F23 107.3(9) . . ?
F24 C75 C76 112.0(10) . . ?
C74 C76 C75 120.3(10) . . ?
C77 C76 C74 119.9(11) . . ?
C77 C76 C75 119.8(11) . . ?
C70 C77 HE 118.2 . . ?
C76 C77 C70 123.6(12) . . ?
C76 C77 HE 118.2 . . ?
C79 C78 C85 115.0(11) . . ?
C79 C78 B1 122.9(11) . . ?
C85 C78 B1 122.1(11) . . ?
C78 C79 HF 118.4 . . ?
C80 C79 C78 123.2(12) . . ?
C80 C79 HF 118.4 . . ?
C79 C80 C81 119.9(11) . . ?
C82 C80 C79 119.6(12) . . ?
C82 C80 C81 120.5(12) . . ?
F10 C81 F11 106.4(10) . . ?
F10 C81 C80 113.4(12) . . ?
F11 C81 C80 113.2(11) . . ?
F12 C81 F10 106.5(11) . . ?
F12 C81 F11 106.4(13) . . ?
F12 C81 C80 110.5(10) . . ?
C80 C82 HG 119.8 . . ?
C83 C82 C80 120.4(12) . . ?
C83 C82 HG 119.8 . . ?
C82 C83 C84 121.2(12) . . ?
C82 C83 C85 120.2(11) . . ?
C85 C83 C84 118.5(11) . . ?
F7 C84 F9 107.1(12) . . ?
F7 C84 C83 110.9(11) . . ?
F8 C84 F7 105.7(12) . . ?
F8 C84 F9 107.4(11) . . ?
F8 C84 C83 113.6(12) . . ?
F9 C84 C83 111.6(12) . . ?
C78 C85 HH 119.2 . . ?
C83 C85 C78 121.6(11) . . ?
C83 C85 HH 119.2 . . ?
C87 C86 C93 116.1(12) . . ?
C87 C86 B1 124.8(11) . . ?
C93 C86 B1 118.6(11) . . ?
C86 C87 HI 119.1 . . ?
C88 C87 C86 121.9(12) . . ?
C88 C87 HI 119.1 . . ?
C87 C88 C89 119.4(11) . . ?
C90 C88 C87 121.8(12) . . ?
C90 C88 C89 118.8(12) . . ?
F1 C89 F3 100.2(13) . . ?
F1 C89 C88 110.1(14) . . ?
F1A C89 F2A 100.2(18) . . ?
F1A C89 C88 120(2) . . ?
F2 C89 F1 114.5(17) . . ?
F2 C89 F3 104.4(14) . . ?
F2 C89 C88 116.2(13) . . ?
F2A C89 C88 105.3(13) . . ?
F3 C89 C88 110.0(12) . . ?
F3A C89 F1A 110.5(19) . . ?
F3A C89 F2A 98.8(16) . . ?
F3A C89 C88 117.6(15) . . ?
C88 C90 HJ 121.5 . . ?
C88 C90 C91 117.1(12) . . ?
C91 C90 HJ 121.5 . . ?
C90 C91 C92 119.9(11) . . ?
C93 C91 C90 121.0(11) . . ?
C93 C91 C92 119.1(11) . . ?
F4 C92 F5 104.7(11) . . ?
F4 C92 C91 112.2(11) . . ?
F5 C92 C91 111.8(12) . . ?
F6 C92 F4 107.1(13) . . ?
F6 C92 F5 107.3(11) . . ?
F6 C92 C91 113.2(11) . . ?
C86 C93 HK 119.0 . . ?
C91 C93 C86 122.0(12) . . ?
C91 C93 HK 119.0 . . ?
C70 B1 C62 111.8(11) . . ?
C70 B1 C78 114.4(10) . . ?
C70 B1 C86 104.3(10) . . ?
C78 B1 C62 102.9(10) . . ?
C78 B1 C86 110.8(11) . . ?
C86 B1 C62 112.9(11) . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C56A C58A H58D 109.5 . . ?
C56A C58A H58E 109.5 . . ?
C56A C58A H58F 109.5 . . ?
C55 C56A C58A 112.2(14) . . ?
C55 C56A C57A 110.9(13) . . ?
C55 C56A C59A 108.3(15) . . ?
C58A C56A C57A 110.5(17) . . ?
C58A C56A C59A 105.1(17) . . ?
C59A C56A C57A 109.7(18) . . ?
C56A C57A H57E 109.5 . . ?
C56A C57A H57F 109.5 . . ?
C56A C57A H57G 109.5 . . ?
H57E C57A H57F 109.5 . . ?
H57E C57A H57G 109.5 . . ?
H57F C57A H57G 109.5 . . ?
C56A C59A H59C 109.5 . . ?
C56A C59A H59D 109.5 . . ?
C56A C59A H59E 109.5 . . ?
H59C C59A H59D 109.5 . . ?
H59C C59A H59E 109.5 . . ?
H59D C59A H59E 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 C1 C2 138.4(7) . . . . ?
Au1 P1 C1 C10 -36.1(9) . . . . ?
Au1 P1 C22 C23 138.2(8) . . . . ?
Au1 P1 C22 C31 -39.6(10) . . . . ?
Au1 P1 C42 C43 143.8(7) . . . . ?
Au1 P1 C42 C51 -39.3(9) . . . . ?
P1 C1 C2 C3 -172.4(8) . . . . ?
P1 C1 C10 C9 175.0(9) . . . . ?
P1 C1 C10 C11 0.2(15) . . . . ?
P1 C22 C23 C24 -178.7(9) . . . . ?
P1 C22 C31 C30 179.9(9) . . . . ?
P1 C22 C31 C32 0.4(15) . . . . ?
P1 C42 C43 C44 175.3(9) . . . . ?
P1 C42 C51 C50 -175.9(9) . . . . ?
P1 C42 C51 C52 5.3(14) . . . . ?
C1 P1 C22 C23 -97.7(9) . . . . ?
C1 P1 C22 C31 84.4(10) . . . . ?
C1 P1 C42 C43 19.6(10) . . . . ?
C1 P1 C42 C51 -163.5(8) . . . . ?
C1 C2 C3 C4 173.4(10) . . . . ?
C1 C2 C3 C8 -3.8(16) . . . . ?
C1 C10 C11 C12 121.5(13) . . . . ?
C1 C10 C11 C21 -58.7(17) . . . . ?
C2 C1 C10 C9 0.6(15) . . . . ?
C2 C1 C10 C11 -174.3(10) . . . . ?
C2 C3 C4 C5 -115.9(12) . . . . ?
C2 C3 C4 C6 2.4(15) . . . . ?
C2 C3 C4 C7 126.4(12) . . . . ?
C2 C3 C8 C9 2.9(18) . . . . ?
C3 C8 C9 C10 0(2) . . . . ?
C4 C3 C8 C9 -174.4(11) . . . . ?
C8 C3 C4 C5 61.3(14) . . . . ?
C8 C3 C4 C6 179.6(11) . . . . ?
C8 C3 C4 C7 -56.4(15) . . . . ?
C8 C9 C10 C1 -1.4(18) . . . . ?
C8 C9 C10 C11 173.8(12) . . . . ?
C9 C10 C11 C12 -53.3(16) . . . . ?
C9 C10 C11 C21 126.5(13) . . . . ?
C10 C1 C2 C3 2.1(15) . . . . ?
C10 C11 C12 C13 177.5(13) . . . . ?
C10 C11 C21 C20 -175.4(11) . . . . ?
C11 C12 C13 C15 -2(2) . . . . ?
C12 C11 C21 C20 4.4(18) . . . . ?
C12 C13 C15 C16 -176.3(13) . . . . ?
C12 C13 C15 C20 4(2) . . . . ?
C13 C15 C16 C17 -51.8(17) . . . . ?
C13 C15 C16 C18 66.9(16) . . . . ?
C13 C15 C16 C19 -174.9(13) . . . . ?
C13 C15 C20 C21 -1.9(19) . . . . ?
C15 C20 C21 C11 -2.4(18) . . . . ?
C16 C15 C20 C21 178.5(11) . . . . ?
C20 C15 C16 C17 127.8(13) . . . . ?
C20 C15 C16 C18 -113.4(14) . . . . ?
C20 C15 C16 C19 4.7(18) . . . . ?
C21 C11 C12 C13 -2(2) . . . . ?
C22 P1 C1 C2 12.0(10) . . . . ?
C22 P1 C1 C10 -162.5(8) . . . . ?
C22 P1 C42 C43 -90.7(9) . . . . ?
C22 P1 C42 C51 86.1(9) . . . . ?
C22 C23 C24 C25 -178.8(11) . . . . ?
C22 C23 C24 C29 -0.7(18) . . . . ?
C22 C31 C32 C33 -73.8(15) . . . . ?
C22 C31 C32 C41 102.3(14) . . . . ?
C23 C22 C31 C30 2.1(17) . . . . ?
C23 C22 C31 C32 -177.4(11) . . . . ?
C23 C24 C25 C26 -129.9(16) . . . . ?
C23 C24 C25 C26A -51(2) . . . . ?
C23 C24 C25 C27 113.3(15) . . . . ?
C23 C24 C25 C27A -177.1(19) . . . . ?
C23 C24 C25 C28 -12.1(19) . . . . ?
C23 C24 C25 C28A 67.2(18) . . . . ?
C23 C24 C29 C30 1(2) . . . . ?
C24 C29 C30 C31 0(2) . . . . ?
C25 C24 C29 C30 179.0(13) . . . . ?
C29 C24 C25 C26 52.1(18) . . . . ?
C29 C24 C25 C26A 131(2) . . . . ?
C29 C24 C25 C27 -64.7(18) . . . . ?
C29 C24 C25 C27A 5(2) . . . . ?
C29 C24 C25 C28 169.9(16) . . . . ?
C29 C24 C25 C28A -110.9(18) . . . . ?
C29 C30 C31 C22 -2(2) . . . . ?
C29 C30 C31 C32 177.6(13) . . . . ?
C30 C31 C32 C33 106.7(14) . . . . ?
C30 C31 C32 C41 -77.2(16) . . . . ?
C31 C22 C23 C24 -0.8(17) . . . . ?
C31 C32 C33 C34 175.0(10) . . . . ?
C31 C32 C41 C40 -177.7(11) . . . . ?
C32 C33 C34 C35 0.6(17) . . . . ?
C33 C32 C41 C40 -1.4(18) . . . . ?
C33 C34 C35 C36 -179.9(10) . . . . ?
C33 C34 C35 C40 2.4(17) . . . . ?
C34 C35 C36 C37 -54.6(15) . . . . ?
C34 C35 C36 C38 -175.6(12) . . . . ?
C34 C35 C36 C39 63.2(15) . . . . ?
C34 C35 C40 C41 -4.9(16) . . . . ?
C35 C40 C41 C32 4.5(18) . . . . ?
C36 C35 C40 C41 177.4(11) . . . . ?
C40 C35 C36 C37 123.1(13) . . . . ?
C40 C35 C36 C38 2.1(17) . . . . ?
C40 C35 C36 C39 -119.1(13) . . . . ?
C41 C32 C33 C34 -1.1(17) . . . . ?
C42 P1 C1 C2 -97.7(9) . . . . ?
C42 P1 C1 C10 87.8(9) . . . . ?
C42 P1 C22 C23 15.5(10) . . . . ?
C42 P1 C22 C31 -162.3(9) . . . . ?
C42 C43 C44 C45 -178.0(11) . . . . ?
C42 C43 C44 C49 0.9(17) . . . . ?
C42 C51 C52 C53 -75.2(16) . . . . ?
C42 C51 C52 C61 108.4(13) . . . . ?
C43 C42 C51 C50 0.9(16) . . . . ?
C43 C42 C51 C52 -178.0(10) . . . . ?
C43 C44 C45 C46 -7.1(19) . . . . ?
C43 C44 C45 C47 108.6(16) . . . . ?
C43 C44 C45 C48 -129.3(15) . . . . ?
C43 C44 C49 C50 0.1(19) . . . . ?
C44 C49 C50 C51 -1(2) . . . . ?
C45 C44 C49 C50 179.1(13) . . . . ?
C49 C44 C45 C46 174.0(13) . . . . ?
C49 C44 C45 C47 -70.2(17) . . . . ?
C49 C44 C45 C48 51.9(19) . . . . ?
C49 C50 C51 C42 0.1(19) . . . . ?
C49 C50 C51 C52 179.0(12) . . . . ?
C50 C51 C52 C53 105.9(15) . . . . ?
C50 C51 C52 C61 -70.4(16) . . . . ?
C51 C42 C43 C44 -1.5(16) . . . . ?
C51 C52 C53 C54 -177.3(13) . . . . ?
C51 C52 C61 C60 177.5(11) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C53 C52 C61 C60 0.9(18) . . . . ?
C53 C54 C55 C56 174(5) . . . . ?
C53 C54 C55 C60 1(2) . . . . ?
C53 C54 C55 C56A 179.5(14) . . . . ?
C54 C55 C56 C57 52(7) . . . . ?
C54 C55 C56 C58 146(6) . . . . ?
C54 C55 C56 C59 -15(12) . . . . ?
C54 C55 C60 C61 -1.0(18) . . . . ?
C54 C55 C56A C58A 178.9(17) . . . . ?
C54 C55 C56A C57A 54.9(18) . . . . ?
C54 C55 C56A C59A -65.6(18) . . . . ?
C55 C60 C61 C52 0.0(18) . . . . ?
C56 C55 C60 C61 -175(4) . . . . ?
C60 C55 C56 C57 -136(5) . . . . ?
C60 C55 C56 C58 -41(9) . . . . ?
C60 C55 C56 C59 158(9) . . . . ?
C60 C55 C56A C58A -3(2) . . . . ?
C60 C55 C56A C57A -126.9(15) . . . . ?
C60 C55 C56A C59A 112.6(16) . . . . ?
C61 C52 C53 C54 -0.8(19) . . . . ?
F22 C75 C76 C74 143.7(10) . . . . ?
F22 C75 C76 C77 -36.7(14) . . . . ?
F23 C75 C76 C74 -98.6(12) . . . . ?
F23 C75 C76 C77 81.0(13) . . . . ?
F24 C75 C76 C74 21.3(14) . . . . ?
F24 C75 C76 C77 -159.1(10) . . . . ?
C62 C63 C64 C65 -178(2) . . . . ?
C62 C63 C64 C66 3(3) . . . . ?
C63 C62 C69 C67 0(2) . . . . ?
C63 C62 B1 C70 160.6(13) . . . . ?
C63 C62 B1 C78 -76.1(15) . . . . ?
C63 C62 B1 C86 43.4(18) . . . . ?
C63 C64 C65 F16 98(3) . . . . ?
C63 C64 C65 F16A 166(4) . . . . ?
C63 C64 C65 F17 -146(3) . . . . ?
C63 C64 C65 F17A -83(3) . . . . ?
C63 C64 C65 F18 -17(4) . . . . ?
C63 C64 C65 F18A 24(5) . . . . ?
C63 C64 C66 C67 -2(3) . . . . ?
C64 C66 C67 C68 -179.1(16) . . . . ?
C64 C66 C67 C69 0(3) . . . . ?
C65 C64 C66 C67 180(2) . . . . ?
C66 C64 C65 F16 -84(3) . . . . ?
C66 C64 C65 F16A -15(5) . . . . ?
C66 C64 C65 F17 32(4) . . . . ?
C66 C64 C65 F17A 95(3) . . . . ?
C66 C64 C65 F18 161(3) . . . . ?
C66 C64 C65 F18A -158(4) . . . . ?
C66 C67 C68 F13 41(3) . . . . ?
C66 C67 C68 F13A 76(2) . . . . ?
C66 C67 C68 F14 -79(3) . . . . ?
C66 C67 C68 F14A -40(2) . . . . ?
C66 C67 C68 F15 155(2) . . . . ?
C66 C67 C68 F15A -154.4(18) . . . . ?
C66 C67 C69 C62 2(3) . . . . ?
C68 C67 C69 C62 -179.8(15) . . . . ?
C69 C62 C63 C64 -2(2) . . . . ?
C69 C62 B1 C70 -21(2) . . . . ?
C69 C62 B1 C78 102.8(16) . . . . ?
C69 C62 B1 C86 -137.8(15) . . . . ?
C69 C67 C68 F13 -137(2) . . . . ?
C69 C67 C68 F13A -102(2) . . . . ?
C69 C67 C68 F14 103(3) . . . . ?
C69 C67 C68 F14A 141.0(19) . . . . ?
C69 C67 C68 F15 -24(2) . . . . ?
C69 C67 C68 F15A 27(2) . . . . ?
C70 C71 C72 C73 -179.1(10) . . . . ?
C70 C71 C72 C74 0.0(17) . . . . ?
C71 C70 C77 C76 -1.9(15) . . . . ?
C71 C70 B1 C62 -51.9(14) . . . . ?
C71 C70 B1 C78 -168.4(10) . . . . ?
C71 C70 B1 C86 70.3(12) . . . . ?
C71 C72 C73 F19 90.6(14) . . . . ?
C71 C72 C73 F20 -27.4(16) . . . . ?
C71 C72 C73 F21 -148.3(11) . . . . ?
C71 C72 C74 C76 -0.2(17) . . . . ?
C72 C74 C76 C75 179.0(10) . . . . ?
C72 C74 C76 C77 -0.6(16) . . . . ?
C73 C72 C74 C76 178.9(10) . . . . ?
C74 C72 C73 F19 -88.5(14) . . . . ?
C74 C72 C73 F20 153.5(11) . . . . ?
C74 C72 C73 F21 32.6(16) . . . . ?
C74 C76 C77 C70 1.7(16) . . . . ?
C75 C76 C77 C70 -177.9(10) . . . . ?
C77 C70 C71 C72 1.0(15) . . . . ?
C77 C70 B1 C62 135.8(11) . . . . ?
C77 C70 B1 C78 19.3(16) . . . . ?
C77 C70 B1 C86 -101.9(12) . . . . ?
C78 C79 C80 C81 175.4(10) . . . . ?
C78 C79 C80 C82 -2.0(17) . . . . ?
C79 C78 C85 C83 -2.1(16) . . . . ?
C79 C78 B1 C62 -80.3(13) . . . . ?
C79 C78 B1 C70 41.2(15) . . . . ?
C79 C78 B1 C86 158.8(10) . . . . ?
C79 C80 C81 F10 38.6(15) . . . . ?
C79 C80 C81 F11 159.9(11) . . . . ?
C79 C80 C81 F12 -80.9(15) . . . . ?
C79 C80 C82 C83 -0.5(17) . . . . ?
C80 C82 C83 C84 -178.1(11) . . . . ?
C80 C82 C83 C85 1.5(18) . . . . ?
C81 C80 C82 C83 -177.9(11) . . . . ?
C82 C80 C81 F10 -144.0(11) . . . . ?
C82 C80 C81 F11 -22.6(17) . . . . ?
C82 C80 C81 F12 96.6(14) . . . . ?
C82 C83 C84 F7 89.8(16) . . . . ?
C82 C83 C84 F8 -151.3(12) . . . . ?
C82 C83 C84 F9 -29.6(16) . . . . ?
C82 C83 C85 C78 -0.2(17) . . . . ?
C84 C83 C85 C78 179.4(10) . . . . ?
C85 C78 C79 C80 3.2(16) . . . . ?
C85 C78 B1 C62 97.7(12) . . . . ?
C85 C78 B1 C70 -140.8(11) . . . . ?
C85 C78 B1 C86 -23.2(15) . . . . ?
C85 C83 C84 F7 -89.8(14) . . . . ?
C85 C83 C84 F8 29.1(17) . . . . ?
C85 C83 C84 F9 150.8(11) . . . . ?
C86 C87 C88 C89 177.5(11) . . . . ?
C86 C87 C88 C90 -2(2) . . . . ?
C87 C86 C93 C91 -2.9(18) . . . . ?
C87 C86 B1 C62 25.3(18) . . . . ?
C87 C86 B1 C70 -96.3(13) . . . . ?
C87 C86 B1 C78 140.0(12) . . . . ?
C87 C88 C89 F1 44.1(19) . . . . ?
C87 C88 C89 F1A 63(2) . . . . ?
C87 C88 C89 F2 -88(2) . . . . ?
C87 C88 C89 F2A -48.7(18) . . . . ?
C87 C88 C89 F3 153.6(14) . . . . ?
C87 C88 C89 F3A -158(2) . . . . ?
C87 C88 C90 C91 2.2(19) . . . . ?
C88 C90 C91 C92 177.2(12) . . . . ?
C88 C90 C91 C93 -2.5(18) . . . . ?
C89 C88 C90 C91 -177.6(11) . . . . ?
C90 C88 C89 F1 -136.1(16) . . . . ?
C90 C88 C89 F1A -117(2) . . . . ?
C90 C88 C89 F2 92(2) . . . . ?
C90 C88 C89 F2A 131.1(16) . . . . ?
C90 C88 C89 F3 -26.5(17) . . . . ?
C90 C88 C89 F3A 22(2) . . . . ?
C90 C91 C92 F4 -123.3(13) . . . . ?
C90 C91 C92 F5 119.4(13) . . . . ?
C90 C91 C92 F6 -1.9(19) . . . . ?
C90 C91 C93 C86 3.0(19) . . . . ?
C92 C91 C93 C86 -176.7(12) . . . . ?
C93 C86 C87 C88 2.6(18) . . . . ?
C93 C86 B1 C62 -163.1(11) . . . . ?
C93 C86 B1 C70 75.3(14) . . . . ?
C93 C86 B1 C78 -48.3(15) . . . . ?
C93 C91 C92 F4 56.4(16) . . . . ?
C93 C91 C92 F5 -60.8(16) . . . . ?
C93 C91 C92 F6 177.8(12) . . . . ?
B1 C62 C63 C64 176.7(15) . . . . ?
B1 C62 C69 C67 -179.1(15) . . . . ?
B1 C70 C71 C72 -172.0(11) . . . . ?
B1 C70 C77 C76 170.6(11) . . . . ?
B1 C78 C79 C80 -178.7(10) . . . . ?
B1 C78 C85 C83 179.8(11) . . . . ?
B1 C86 C87 C88 174.4(12) . . . . ?
B1 C86 C93 C91 -175.3(11) . . . . ?
C56A C55 C60 C61 -179.3(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
