# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_eli93_4_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2172689'
loop_
_audit_author_name
_audit_author_address
'Elishua D. Litle'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_eli93_4_0ma_a       
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check
RESPONSE: H atoms were located in the difference fourier map and were then manually assigned. No acceptor was found.
;
_vrf_PLAT420_eli93_4_0ma_a_2     
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2A      .     Please Check
RESPONSE: H atoms were located in the difference fourier map and were then manually assigned. No acceptor was found.
;
# Added during the CSD deposition process: Saturday 12 November 2022 02:46 AM
# end Validation Reply Form

_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H23 O P'
_chemical_formula_sum            'C31 H23 O P'
_chemical_formula_weight         442.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6183(12)
_cell_length_b                   9.5520(10)
_cell_length_c                   45.308(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.564(3)
_cell_angle_gamma                90
_cell_volume                     4593.7(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      27.543
_cell_measurement_theta_min      2.179
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0879 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.9398.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.259
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            102410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         1.799
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8526
_reflns_number_total             10562
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+2.2178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.67338(4) 0.29022(4) 0.31502(2) 0.01612(9) Uani 1 1 d . . . . .
P2 P 0.11746(4) 0.68296(4) 0.41002(2) 0.01601(9) Uani 1 1 d . . . . .
O1 O 0.33702(11) 0.49494(13) 0.36198(3) 0.0229(3) Uani 1 1 d . . . . .
H1 H 0.308(2) 0.570(3) 0.3548(5) 0.051(7) Uiso 1 1 d . . . . .
O2 O 0.04892(10) 0.60560(13) 0.46380(3) 0.0226(3) Uani 1 1 d . . . . .
H2A H 0.050(3) 0.517(3) 0.4661(6) 0.081(10) Uiso 1 1 d . . . . .
C1 C 0.61900(15) 0.60313(16) 0.37284(4) 0.0205(3) Uani 1 1 d . . . . .
H1A H 0.6044 0.5616 0.3915 0.025 Uiso 1 1 calc R U . . .
C2 C 0.71156(16) 0.70527(17) 0.36987(4) 0.0247(4) Uani 1 1 d . . . . .
H2 H 0.7613 0.7333 0.3866 0.030 Uiso 1 1 calc R U . . .
C3 C 0.73128(16) 0.76640(17) 0.34248(4) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.7958 0.8345 0.3407 0.029 Uiso 1 1 calc R U . . .
C4 C 0.65818(15) 0.72952(17) 0.31774(4) 0.0220(3) Uani 1 1 d . . . . .
H4 H 0.6704 0.7738 0.2993 0.026 Uiso 1 1 calc R U . . .
C5 C 0.33115(16) 0.36719(19) 0.29759(4) 0.0259(4) Uani 1 1 d . . . . .
H5 H 0.2854 0.2967 0.3075 0.031 Uiso 1 1 calc R U . . .
C6 C 0.31556(19) 0.3870(2) 0.26731(4) 0.0358(5) Uani 1 1 d . . . . .
H6 H 0.2593 0.3286 0.2563 0.043 Uiso 1 1 calc R U . . .
C7 C 0.38154(19) 0.4916(2) 0.25302(4) 0.0353(4) Uani 1 1 d . . . . .
H7 H 0.3693 0.5038 0.2323 0.042 Uiso 1 1 calc R U . . .
C8 C 0.46492(16) 0.57838(19) 0.26844(4) 0.0262(4) Uani 1 1 d . . . . .
H8 H 0.5094 0.6499 0.2585 0.031 Uiso 1 1 calc R U . . .
C9 C 0.44580(14) 0.45222(16) 0.34593(3) 0.0170(3) Uani 1 1 d . . . . .
C10 C 0.54889(14) 0.56348(16) 0.34809(3) 0.0170(3) Uani 1 1 d . . . . .
C11 C 0.56674(14) 0.62644(16) 0.32062(3) 0.0180(3) Uani 1 1 d . . . . .
C12 C 0.41494(14) 0.45272(17) 0.31288(3) 0.0183(3) Uani 1 1 d . . . . .
C13 C 0.48196(14) 0.55847(16) 0.29871(4) 0.0192(3) Uani 1 1 d . . . . .
C14 C 0.48465(14) 0.30986(16) 0.35851(3) 0.0154(3) Uani 1 1 d . . . . .
C15 C 0.58243(14) 0.22955(16) 0.34682(3) 0.0161(3) Uani 1 1 d . . . . .
C16 C 0.61019(15) 0.09962(16) 0.35946(4) 0.0196(3) Uani 1 1 d . . . . .
H16 H 0.6763 0.0451 0.3517 0.023 Uiso 1 1 calc R U . . .
C17 C 0.54420(15) 0.04742(17) 0.38312(4) 0.0201(3) Uani 1 1 d . . . . .
H17 H 0.5638 -0.0421 0.3911 0.024 Uiso 1 1 calc R U . . .
C18 C 0.44959(15) 0.12777(17) 0.39481(4) 0.0215(3) Uani 1 1 d . . . . .
H18 H 0.4045 0.0942 0.4112 0.026 Uiso 1 1 calc R U . . .
C19 C 0.42040(15) 0.25726(17) 0.38267(3) 0.0200(3) Uani 1 1 d . . . . .
H19 H 0.3553 0.3116 0.3909 0.024 Uiso 1 1 calc R U . . .
C20 C 0.83329(14) 0.23996(16) 0.32759(3) 0.0183(3) Uani 1 1 d . . . . .
C21 C 0.89527(16) 0.33538(18) 0.34641(4) 0.0263(4) Uani 1 1 d . . . . .
H21 H 0.8535 0.4190 0.3519 0.032 Uiso 1 1 calc R U . . .
C22 C 1.01670(17) 0.31008(19) 0.35727(4) 0.0308(4) Uani 1 1 d . . . . .
H22 H 1.0569 0.3753 0.3703 0.037 Uiso 1 1 calc R U . . .
C23 C 1.07905(16) 0.18923(19) 0.34908(4) 0.0291(4) Uani 1 1 d . . . . .
H23 H 1.1623 0.1716 0.3563 0.035 Uiso 1 1 calc R U . . .
C24 C 1.01974(16) 0.09455(19) 0.33032(4) 0.0265(4) Uani 1 1 d . . . . .
H24 H 1.0628 0.0120 0.3247 0.032 Uiso 1 1 calc R U . . .
C25 C 0.89733(15) 0.11880(17) 0.31953(4) 0.0216(3) Uani 1 1 d . . . . .
H25 H 0.8575 0.0528 0.3067 0.026 Uiso 1 1 calc R U . . .
C26 C 0.63114(14) 0.15728(16) 0.28731(3) 0.0180(3) Uani 1 1 d . . . . .
C27 C 0.52601(16) 0.07160(19) 0.28921(4) 0.0264(4) Uani 1 1 d . . . . .
H27 H 0.4770 0.0747 0.3064 0.032 Uiso 1 1 calc R U . . .
C28 C 0.49141(18) -0.0187(2) 0.26633(4) 0.0321(4) Uani 1 1 d . . . . .
H28 H 0.4187 -0.0758 0.2680 0.039 Uiso 1 1 calc R U . . .
C29 C 0.56149(17) -0.02606(18) 0.24122(4) 0.0278(4) Uani 1 1 d . . . . .
H29 H 0.5379 -0.0884 0.2257 0.033 Uiso 1 1 calc R U . . .
C30 C 0.66618(18) 0.0581(2) 0.23892(4) 0.0321(4) Uani 1 1 d . . . . .
H30 H 0.7159 0.0527 0.2218 0.038 Uiso 1 1 calc R U . . .
C31 C 0.69950(17) 0.15078(19) 0.26136(4) 0.0279(4) Uani 1 1 d . . . . .
H31 H 0.7699 0.2108 0.2591 0.034 Uiso 1 1 calc R U . . .
C32 C -0.04502(16) 0.77612(18) 0.51584(4) 0.0246(4) Uani 1 1 d . . . . .
H32 H 0.0281 0.8249 0.5099 0.029 Uiso 1 1 calc R U . . .
C33 C -0.08875(18) 0.78912(19) 0.54441(4) 0.0301(4) Uani 1 1 d . . . . .
H33 H -0.0444 0.8464 0.5583 0.036 Uiso 1 1 calc R U . . .
C34 C -0.19631(18) 0.7191(2) 0.55265(4) 0.0317(4) Uani 1 1 d . . . . .
H34 H -0.2257 0.7309 0.5721 0.038 Uiso 1 1 calc R U . . .
C35 C -0.26257(17) 0.63188(19) 0.53317(4) 0.0268(4) Uani 1 1 d . . . . .
H35 H -0.3363 0.5842 0.5391 0.032 Uiso 1 1 calc R U . . .
C36 C -0.18858(16) 0.46351(17) 0.43142(4) 0.0237(4) Uani 1 1 d . . . . .
H36 H -0.1328 0.4762 0.4156 0.028 Uiso 1 1 calc R U . . .
C37 C -0.28521(18) 0.36460(18) 0.42948(4) 0.0283(4) Uani 1 1 d . . . . .
H37 H -0.2958 0.3098 0.4121 0.034 Uiso 1 1 calc R U . . .
C38 C -0.36602(17) 0.34553(18) 0.45272(4) 0.0307(4) Uani 1 1 d . . . . .
H38 H -0.4314 0.2779 0.4510 0.037 Uiso 1 1 calc R U . . .
C39 C -0.35255(16) 0.42399(18) 0.47841(4) 0.0270(4) Uani 1 1 d . . . . .
H39 H -0.4074 0.4098 0.4944 0.032 Uiso 1 1 calc R U . . .
C40 C -0.07762(14) 0.65504(16) 0.46457(3) 0.0170(3) Uani 1 1 d . . . . .
C41 C -0.11066(14) 0.69043(16) 0.49629(3) 0.0184(3) Uani 1 1 d . . . . .
C42 C -0.21751(14) 0.61661(17) 0.50480(4) 0.0193(3) Uani 1 1 d . . . . .
C43 C -0.17576(14) 0.54269(16) 0.45688(3) 0.0179(3) Uani 1 1 d . . . . .
C44 C -0.25752(14) 0.52355(16) 0.48039(4) 0.0197(3) Uani 1 1 d . . . . .
C45 C -0.08950(14) 0.78127(16) 0.44387(3) 0.0159(3) Uani 1 1 d . . . . .
C46 C -0.01083(14) 0.80421(16) 0.41978(3) 0.0154(3) Uani 1 1 d . . . . .
C47 C -0.03358(14) 0.92289(16) 0.40225(3) 0.0179(3) Uani 1 1 d . . . . .
H47 H 0.0195 0.9406 0.3861 0.021 Uiso 1 1 calc R U . . .
C48 C -0.13096(15) 1.01550(17) 0.40765(4) 0.0201(3) Uani 1 1 d . . . . .
H48 H -0.1447 1.0944 0.3952 0.024 Uiso 1 1 calc R U . . .
C49 C -0.20792(15) 0.99192(17) 0.43130(4) 0.0216(3) Uani 1 1 d . . . . .
H49 H -0.2749 1.0545 0.4353 0.026 Uiso 1 1 calc R U . . .
C50 C -0.18637(14) 0.87619(17) 0.44911(4) 0.0194(3) Uani 1 1 d . . . . .
H50 H -0.2391 0.8609 0.4654 0.023 Uiso 1 1 calc R U . . .
C51 C 0.15502(14) 0.74471(16) 0.37270(3) 0.0175(3) Uani 1 1 d . . . . .
C52 C 0.08217(16) 0.68883(17) 0.34930(4) 0.0227(3) Uani 1 1 d . . . . .
H52 H 0.0087 0.6363 0.3534 0.027 Uiso 1 1 calc R U . . .
C53 C 0.11552(19) 0.70896(19) 0.32022(4) 0.0311(4) Uani 1 1 d . . . . .
H53 H 0.0644 0.6719 0.3046 0.037 Uiso 1 1 calc R U . . .
C54 C 0.22361(19) 0.7834(2) 0.31415(4) 0.0336(5) Uani 1 1 d . . . . .
H54 H 0.2491 0.7933 0.2943 0.040 Uiso 1 1 calc R U . . .
C55 C 0.29442(17) 0.8430(2) 0.33677(4) 0.0307(4) Uani 1 1 d . . . . .
H55 H 0.3670 0.8966 0.3324 0.037 Uiso 1 1 calc R U . . .
C56 C 0.26001(15) 0.82502(17) 0.36591(4) 0.0220(3) Uani 1 1 d . . . . .
H56 H 0.3085 0.8679 0.3813 0.026 Uiso 1 1 calc R U . . .
C57 C 0.25151(14) 0.75430(17) 0.43178(3) 0.0184(3) Uani 1 1 d . . . . .
C58 C 0.36908(15) 0.69079(18) 0.42892(4) 0.0223(3) Uani 1 1 d . . . . .
H58 H 0.3775 0.6135 0.4159 0.027 Uiso 1 1 calc R U . . .
C59 C 0.47402(16) 0.7396(2) 0.44489(4) 0.0284(4) Uani 1 1 d . . . . .
H59 H 0.5538 0.6965 0.4425 0.034 Uiso 1 1 calc R U . . .
C60 C 0.46211(17) 0.8502(2) 0.46408(4) 0.0324(4) Uani 1 1 d . . . . .
H60 H 0.5336 0.8830 0.4751 0.039 Uiso 1 1 calc R U . . .
C61 C 0.34596(17) 0.9140(2) 0.46740(4) 0.0322(4) Uani 1 1 d . . . . .
H61 H 0.3378 0.9902 0.4807 0.039 Uiso 1 1 calc R U . . .
C62 C 0.24164(16) 0.86606(19) 0.45125(4) 0.0247(4) Uani 1 1 d . . . . .
H62 H 0.1624 0.9103 0.4535 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C15 1.8492(15) . ?
P1 C20 1.8398(16) . ?
P1 C26 1.8330(16) . ?
P2 C46 1.8507(15) . ?
P2 C51 1.8448(16) . ?
P2 C57 1.8401(16) . ?
O1 H1 0.84(2) . ?
O1 C9 1.4405(17) . ?
O2 H2A 0.86(3) . ?
O2 C40 1.4255(18) . ?
C1 H1A 0.9500 . ?
C1 C2 1.394(2) . ?
C1 C10 1.382(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(2) . ?
C4 H4 0.9500 . ?
C4 C11 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C5 C12 1.380(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C13 1.392(2) . ?
C9 C10 1.527(2) . ?
C9 C12 1.524(2) . ?
C9 C14 1.527(2) . ?
C10 C11 1.400(2) . ?
C11 C13 1.473(2) . ?
C12 C13 1.401(2) . ?
C14 C15 1.406(2) . ?
C14 C19 1.399(2) . ?
C15 C16 1.395(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(2) . ?
C20 C25 1.396(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(2) . ?
C26 C31 1.400(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.393(2) . ?
C32 C41 1.381(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C42 1.392(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(2) . ?
C36 C43 1.383(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(3) . ?
C39 H39 0.9500 . ?
C39 C44 1.388(2) . ?
C40 C41 1.527(2) . ?
C40 C43 1.529(2) . ?
C40 C45 1.531(2) . ?
C41 C42 1.399(2) . ?
C42 C44 1.473(2) . ?
C43 C44 1.404(2) . ?
C45 C46 1.410(2) . ?
C45 C50 1.396(2) . ?
C46 C47 1.401(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.401(2) . ?
C51 C56 1.395(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.397(2) . ?
C57 C62 1.391(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.392(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(2) . ?
C62 H62 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
C20 P1 C15 100.04(7) . . ?
C26 P1 C15 101.15(7) . . ?
C26 P1 C20 103.75(7) . . ?
C51 P2 C46 101.41(7) . . ?
C57 P2 C46 101.77(7) . . ?
C57 P2 C51 100.91(7) . . ?
C9 O1 H1 109.4(16) . . ?
C40 O2 H2A 110(2) . . ?
C2 C1 H1A 120.7 . . ?
C10 C1 H1A 120.7 . . ?
C10 C1 C2 118.62(15) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.21(16) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.18(16) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C11 118.63(15) . . ?
C11 C4 H4 120.7 . . ?
C6 C5 H5 120.9 . . ?
C12 C5 H5 120.9 . . ?
C12 C5 C6 118.19(16) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.64(18) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.17(17) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C13 118.59(16) . . ?
C13 C8 H8 120.7 . . ?
O1 C9 C10 110.72(12) . . ?
O1 C9 C12 109.95(12) . . ?
O1 C9 C14 106.03(12) . . ?
C12 C9 C10 101.26(12) . . ?
C12 C9 C14 114.71(13) . . ?
C14 C9 C10 114.21(12) . . ?
C1 C10 C9 127.74(14) . . ?
C1 C10 C11 121.38(15) . . ?
C11 C10 C9 110.88(13) . . ?
C4 C11 C10 119.94(15) . . ?
C4 C11 C13 131.62(15) . . ?
C10 C11 C13 108.35(14) . . ?
C5 C12 C9 127.56(15) . . ?
C5 C12 C13 121.67(15) . . ?
C13 C12 C9 110.74(14) . . ?
C8 C13 C11 131.67(15) . . ?
C8 C13 C12 119.74(15) . . ?
C12 C13 C11 108.52(14) . . ?
C15 C14 C9 122.70(13) . . ?
C19 C14 C9 118.64(13) . . ?
C19 C14 C15 118.67(14) . . ?
C14 C15 P1 121.94(11) . . ?
C16 C15 P1 119.32(11) . . ?
C16 C15 C14 118.73(14) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.06(15) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 118.95(15) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.06(15) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.52(15) . . ?
C18 C19 H19 119.2 . . ?
C21 C20 P1 115.67(12) . . ?
C25 C20 P1 125.97(13) . . ?
C25 C20 C21 118.34(15) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.27(16) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.71(17) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.80(16) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.77(16) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.11(16) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P1 123.21(12) . . ?
C27 C26 C31 117.53(15) . . ?
C31 C26 P1 118.90(12) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.04(16) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.65(17) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.18(17) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.46(16) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.09(16) . . ?
C30 C31 H31 119.5 . . ?
C33 C32 H32 120.9 . . ?
C41 C32 H32 120.9 . . ?
C41 C32 C33 118.28(16) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.43(17) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.69(16) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 121.0 . . ?
C34 C35 C42 117.92(16) . . ?
C42 C35 H35 121.0 . . ?
C37 C36 H36 120.7 . . ?
C43 C36 H36 120.7 . . ?
C43 C36 C37 118.56(16) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.64(17) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.89(17) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.6 . . ?
C44 C39 C38 118.82(16) . . ?
C44 C39 H39 120.6 . . ?
O2 C40 C41 109.72(12) . . ?
O2 C40 C43 113.50(13) . . ?
O2 C40 C45 107.93(12) . . ?
C41 C40 C43 101.38(12) . . ?
C41 C40 C45 112.66(13) . . ?
C43 C40 C45 111.64(12) . . ?
C32 C41 C40 127.60(14) . . ?
C32 C41 C42 121.42(15) . . ?
C42 C41 C40 110.89(14) . . ?
C35 C42 C41 120.23(16) . . ?
C35 C42 C44 131.13(15) . . ?
C41 C42 C44 108.48(14) . . ?
C36 C43 C40 128.67(14) . . ?
C36 C43 C44 120.84(15) . . ?
C44 C43 C40 110.48(14) . . ?
C39 C44 C42 131.03(15) . . ?
C39 C44 C43 120.26(16) . . ?
C43 C44 C42 108.63(14) . . ?
C46 C45 C40 123.80(13) . . ?
C50 C45 C40 117.13(13) . . ?
C50 C45 C46 119.05(14) . . ?
C45 C46 P2 122.90(11) . . ?
C47 C46 P2 119.18(11) . . ?
C47 C46 C45 117.90(13) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 C46 122.26(14) . . ?
C48 C47 H47 118.9 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.43(15) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.34(14) . . ?
C50 C49 H49 120.3 . . ?
C45 C50 H50 119.0 . . ?
C49 C50 C45 122.02(15) . . ?
C49 C50 H50 119.0 . . ?
C52 C51 P2 116.30(12) . . ?
C56 C51 P2 124.91(13) . . ?
C56 C51 C52 118.09(15) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 121.06(16) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.65(18) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.21(17) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.21(17) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.66(17) . . ?
C55 C56 H56 119.7 . . ?
C58 C57 P2 118.01(12) . . ?
C62 C57 P2 123.61(12) . . ?
C62 C57 C58 118.37(15) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.74(16) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 119.93(16) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.19(17) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.80(17) . . ?
C62 C61 H61 120.1 . . ?
C57 C62 H62 119.5 . . ?
C61 C62 C57 120.97(16) . . ?
C61 C62 H62 119.5 . . ?

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
P1 C15 C16 C17 -179.13(13) . . . . ?
P1 C20 C21 C22 -179.57(14) . . . . ?
P1 C20 C25 C24 178.87(13) . . . . ?
P1 C26 C27 C28 174.01(14) . . . . ?
P1 C26 C31 C30 -175.85(15) . . . . ?
P2 C46 C47 C48 177.65(12) . . . . ?
P2 C51 C52 C53 -168.92(13) . . . . ?
P2 C51 C56 C55 166.96(13) . . . . ?
P2 C57 C58 C59 -179.73(13) . . . . ?
P2 C57 C62 C61 179.04(14) . . . . ?
O1 C9 C10 C1 67.6(2) . . . . ?
O1 C9 C10 C11 -112.25(14) . . . . ?
O1 C9 C12 C5 -66.1(2) . . . . ?
O1 C9 C12 C13 112.08(14) . . . . ?
O1 C9 C14 C15 175.19(14) . . . . ?
O1 C9 C14 C19 -4.88(19) . . . . ?
O2 C40 C41 C32 52.6(2) . . . . ?
O2 C40 C41 C42 -123.99(14) . . . . ?
O2 C40 C43 C36 -58.0(2) . . . . ?
O2 C40 C43 C44 120.70(14) . . . . ?
O2 C40 C45 C46 24.8(2) . . . . ?
O2 C40 C45 C50 -156.76(14) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C1 C10 C11 C4 1.1(2) . . . . ?
C1 C10 C11 C13 177.98(14) . . . . ?
C2 C1 C10 C9 178.35(14) . . . . ?
C2 C1 C10 C11 -1.9(2) . . . . ?
C2 C3 C4 C11 -2.0(2) . . . . ?
C3 C4 C11 C10 0.8(2) . . . . ?
C3 C4 C11 C13 -175.20(15) . . . . ?
C4 C11 C13 C8 -1.7(3) . . . . ?
C4 C11 C13 C12 175.15(16) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C5 C12 C13 C8 -0.3(2) . . . . ?
C5 C12 C13 C11 -177.60(14) . . . . ?
C6 C5 C12 C9 178.89(16) . . . . ?
C6 C5 C12 C13 0.9(3) . . . . ?
C6 C7 C8 C13 0.3(3) . . . . ?
C7 C8 C13 C11 176.28(17) . . . . ?
C7 C8 C13 C12 -0.3(2) . . . . ?
C9 C10 C11 C4 -179.02(13) . . . . ?
C9 C10 C11 C13 -2.18(17) . . . . ?
C9 C12 C13 C8 -178.64(14) . . . . ?
C9 C12 C13 C11 4.09(17) . . . . ?
C9 C14 C15 P1 0.2(2) . . . . ?
C9 C14 C15 C16 -179.06(14) . . . . ?
C9 C14 C19 C18 178.90(14) . . . . ?
C10 C1 C2 C3 0.6(2) . . . . ?
C10 C9 C12 C5 176.75(16) . . . . ?
C10 C9 C12 C13 -5.06(16) . . . . ?
C10 C9 C14 C15 -62.61(19) . . . . ?
C10 C9 C14 C19 117.32(15) . . . . ?
C10 C11 C13 C8 -178.01(17) . . . . ?
C10 C11 C13 C12 -1.18(17) . . . . ?
C12 C5 C6 C7 -0.9(3) . . . . ?
C12 C9 C10 C1 -175.86(15) . . . . ?
C12 C9 C10 C11 4.32(16) . . . . ?
C12 C9 C14 C15 53.66(19) . . . . ?
C12 C9 C14 C19 -126.41(15) . . . . ?
C14 C9 C10 C1 -52.0(2) . . . . ?
C14 C9 C10 C11 128.16(14) . . . . ?
C14 C9 C12 C5 53.3(2) . . . . ?
C14 C9 C12 C13 -128.55(14) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C15 P1 C20 C21 -83.59(13) . . . . ?
C15 P1 C20 C25 97.94(14) . . . . ?
C15 P1 C26 C27 18.86(16) . . . . ?
C15 P1 C26 C31 -168.17(14) . . . . ?
C15 C14 C19 C18 -1.2(2) . . . . ?
C15 C16 C17 C18 -1.2(2) . . . . ?
C16 C17 C18 C19 1.0(2) . . . . ?
C17 C18 C19 C14 0.1(2) . . . . ?
C19 C14 C15 P1 -179.75(12) . . . . ?
C19 C14 C15 C16 1.0(2) . . . . ?
C20 P1 C15 C14 137.73(13) . . . . ?
C20 P1 C15 C16 -43.03(14) . . . . ?
C20 P1 C26 C27 122.23(14) . . . . ?
C20 P1 C26 C31 -64.80(15) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C20 C25 C24 0.4(2) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C20 0.1(3) . . . . ?
C25 C20 C21 C22 -1.0(3) . . . . ?
C26 P1 C15 C14 -115.95(13) . . . . ?
C26 P1 C15 C16 63.28(14) . . . . ?
C26 P1 C20 C21 172.20(13) . . . . ?
C26 P1 C20 C25 -6.27(16) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C26 C31 C30 -2.5(3) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C29 C30 C31 C26 2.6(3) . . . . ?
C31 C26 C27 C28 1.0(3) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C32 C41 C42 C35 2.1(2) . . . . ?
C32 C41 C42 C44 -173.79(15) . . . . ?
C33 C32 C41 C40 -177.02(15) . . . . ?
C33 C32 C41 C42 -0.8(2) . . . . ?
C33 C34 C35 C42 -0.1(3) . . . . ?
C34 C35 C42 C41 -1.6(2) . . . . ?
C34 C35 C42 C44 173.21(16) . . . . ?
C35 C42 C44 C39 0.4(3) . . . . ?
C35 C42 C44 C43 -176.19(16) . . . . ?
C36 C37 C38 C39 -0.1(3) . . . . ?
C36 C43 C44 C39 0.2(2) . . . . ?
C36 C43 C44 C42 177.25(14) . . . . ?
C37 C36 C43 C40 179.01(15) . . . . ?
C37 C36 C43 C44 0.4(2) . . . . ?
C37 C38 C39 C44 0.8(3) . . . . ?
C38 C39 C44 C42 -177.10(16) . . . . ?
C38 C39 C44 C43 -0.8(2) . . . . ?
C40 C41 C42 C35 178.91(14) . . . . ?
C40 C41 C42 C44 3.00(17) . . . . ?
C40 C43 C44 C39 -178.59(14) . . . . ?
C40 C43 C44 C42 -1.57(17) . . . . ?
C40 C45 C46 P2 0.2(2) . . . . ?
C40 C45 C46 C47 178.82(14) . . . . ?
C40 C45 C50 C49 -178.22(15) . . . . ?
C41 C32 C33 C34 -0.9(3) . . . . ?
C41 C40 C43 C36 -175.57(15) . . . . ?
C41 C40 C43 C44 3.13(16) . . . . ?
C41 C40 C45 C46 146.11(15) . . . . ?
C41 C40 C45 C50 -35.48(19) . . . . ?
C41 C42 C44 C39 175.70(17) . . . . ?
C41 C42 C44 C43 -0.88(17) . . . . ?
C43 C36 C37 C38 -0.5(2) . . . . ?
C43 C40 C41 C32 172.84(16) . . . . ?
C43 C40 C41 C42 -3.70(16) . . . . ?
C43 C40 C45 C46 -100.58(17) . . . . ?
C43 C40 C45 C50 77.83(17) . . . . ?
C45 C40 C41 C32 -67.7(2) . . . . ?
C45 C40 C41 C42 115.75(14) . . . . ?
C45 C40 C43 C36 64.2(2) . . . . ?
C45 C40 C43 C44 -117.05(14) . . . . ?
C45 C46 C47 C48 -1.0(2) . . . . ?
C46 P2 C51 C52 -85.87(13) . . . . ?
C46 P2 C51 C56 103.91(14) . . . . ?
C46 P2 C57 C58 -177.40(12) . . . . ?
C46 P2 C57 C62 3.79(16) . . . . ?
C46 C45 C50 C49 0.3(2) . . . . ?
C46 C47 C48 C49 0.8(2) . . . . ?
C47 C48 C49 C50 -0.1(2) . . . . ?
C48 C49 C50 C45 -0.4(3) . . . . ?
C50 C45 C46 P2 -178.16(12) . . . . ?
C50 C45 C46 C47 0.4(2) . . . . ?
C51 P2 C46 C45 166.30(13) . . . . ?
C51 P2 C46 C47 -12.27(14) . . . . ?
C51 P2 C57 C58 -73.16(14) . . . . ?
C51 P2 C57 C62 108.03(14) . . . . ?
C51 C52 C53 C54 1.1(3) . . . . ?
C52 C51 C56 C55 -3.1(2) . . . . ?
C52 C53 C54 C55 -3.2(3) . . . . ?
C53 C54 C55 C56 2.1(3) . . . . ?
C54 C55 C56 C51 1.1(3) . . . . ?
C56 C51 C52 C53 2.0(2) . . . . ?
C57 P2 C46 C45 -89.85(14) . . . . ?
C57 P2 C46 C47 91.57(13) . . . . ?
C57 P2 C51 C52 169.61(12) . . . . ?
C57 P2 C51 C56 -0.61(15) . . . . ?
C57 C58 C59 C60 1.0(3) . . . . ?
C58 C57 C62 C61 0.2(3) . . . . ?
C58 C59 C60 C61 -0.5(3) . . . . ?
C59 C60 C61 C62 -0.2(3) . . . . ?
C60 C61 C62 C57 0.3(3) . . . . ?
C62 C57 C58 C59 -0.9(2) . . . . ?

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

data_eli85_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2172690'
loop_
_audit_author_name
_audit_author_address
'Elishua D. Litle'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        C32H25AuCl3OP
_chemical_formula_moiety         'C31 H23 Au Cl O P, C H2 Cl2'
_chemical_formula_sum            'C32 H25 Au Cl3 O P'
_chemical_formula_weight         759.80
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8459(10)
_cell_length_b                   12.2003(12)
_cell_length_c                   12.4897(12)
_cell_angle_alpha                96.709(2)
_cell_angle_beta                 109.916(2)
_cell_angle_gamma                110.821(2)
_cell_volume                     1398.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      72.31
_cell_measurement_theta_min      4.03
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.260
_exptl_absorpt_coefficient_mu    13.260
_exptl_absorpt_correction_T_max  0.4243
_exptl_absorpt_correction_T_min  0.2383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1125 before and 0.0529 after correction. The Ratio of minimum to maximum transmission is 0.5616. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18139
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.298
_diffrn_reflns_theta_min         4.027
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5197
_reflns_number_total             5320
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+3.1817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.58080(2) 0.80597(2) 0.46417(2) 0.01618(7) Uani 1 1 d . . . . .
Cl1 Cl 0.75501(10) 0.94349(8) 0.63814(8) 0.02448(18) Uani 1 1 d . . . . .
Cl2 Cl 0.69114(15) 0.91908(13) 0.92198(14) 0.0544(3) Uani 1 1 d . . . . .
Cl3 Cl 0.96812(15) 1.12350(14) 1.07385(10) 0.0504(3) Uani 1 1 d . . . . .
P1 P 0.41348(9) 0.65734(8) 0.30244(7) 0.01446(16) Uani 1 1 d . . . . .
O1 O 0.2836(3) 0.8057(2) 0.3293(2) 0.0179(5) Uani 1 1 d . . . . .
H1 H 0.3017 0.8799 0.3476 0.027 Uiso 1 1 calc R U . . .
C1 C 0.2492(4) 0.5637(3) 0.3191(3) 0.0156(6) Uani 1 1 d . . . . .
C2 C 0.1565(4) 0.6080(3) 0.3464(3) 0.0150(6) Uani 1 1 d . . . . .
C3 C 0.0407(4) 0.5263(3) 0.3651(3) 0.0165(6) Uani 1 1 d . . . . .
H3 H -0.0228 0.5549 0.3829 0.020 Uiso 1 1 calc R U . . .
C4 C 0.0166(4) 0.4069(3) 0.3585(3) 0.0196(7) Uani 1 1 d . . . . .
H4 H -0.0614 0.3548 0.3732 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1064(4) 0.3620(3) 0.3304(3) 0.0196(7) Uani 1 1 d . . . . .
H5 H 0.0898 0.2792 0.3248 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2207(4) 0.4403(3) 0.3105(3) 0.0174(7) Uani 1 1 d . . . . .
H6 H 0.2814 0.4096 0.2904 0.021 Uiso 1 1 calc R U . . .
C7 C 0.4926(4) 0.5523(3) 0.2764(3) 0.0164(6) Uani 1 1 d . . . . .
C8 C 0.5803(4) 0.5314(4) 0.3754(3) 0.0226(7) Uani 1 1 d . . . . .
H8 H 0.5957 0.5703 0.4523 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6452(4) 0.4540(4) 0.3621(3) 0.0253(8) Uani 1 1 d . . . . .
H9 H 0.7040 0.4392 0.4297 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6239(4) 0.3984(4) 0.2499(4) 0.0258(8) Uani 1 1 d . . . . .
H10 H 0.6674 0.3448 0.2407 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5398(5) 0.4208(4) 0.1514(3) 0.0265(8) Uani 1 1 d . . . . .
H11 H 0.5272 0.3839 0.0748 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4735(4) 0.4978(4) 0.1645(3) 0.0217(7) Uani 1 1 d . . . . .
H12 H 0.4153 0.5129 0.0968 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3534(4) 0.6923(3) 0.1615(3) 0.0187(7) Uani 1 1 d . . . . .
C14 C 0.4398(4) 0.7960(3) 0.1489(3) 0.0226(8) Uani 1 1 d . . . . .
H14 H 0.5274 0.8505 0.2139 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3998(4) 0.8244(4) 0.0372(3) 0.0249(8) Uani 1 1 d . . . . .
H15 H 0.4614 0.8963 0.0268 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2691(4) 0.7447(4) -0.0553(3) 0.0251(8) Uani 1 1 d . . . . .
H16 H 0.2401 0.7629 -0.1294 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1813(4) 0.6391(4) -0.0401(3) 0.0241(8) Uani 1 1 d . . . . .
H17 H 0.0922 0.5849 -0.1038 0.029 Uiso 1 1 calc R U . . .
C18 C 0.2228(4) 0.6119(4) 0.0677(3) 0.0219(7) Uani 1 1 d . . . . .
H18 H 0.1627 0.5389 0.0778 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1684(4) 0.7373(3) 0.3587(3) 0.0166(6) Uani 1 1 d . . . . .
C20 C 0.0256(4) 0.7392(3) 0.2817(3) 0.0176(7) Uani 1 1 d . . . . .
C21 C -0.0301(4) 0.7874(3) 0.3522(3) 0.0194(7) Uani 1 1 d . . . . .
C22 C -0.1582(4) 0.7987(4) 0.2993(4) 0.0251(8) Uani 1 1 d . . . . .
H22 H -0.1992 0.8278 0.3458 0.030 Uiso 1 1 calc R U . . .
C23 C -0.2254(4) 0.7662(4) 0.1762(4) 0.0286(8) Uani 1 1 d . . . . .
H23 H -0.3129 0.7742 0.1385 0.034 Uiso 1 1 calc R U . . .
C24 C -0.1669(4) 0.7223(4) 0.1073(4) 0.0277(8) Uani 1 1 d . . . . .
H24 H -0.2137 0.7024 0.0236 0.033 Uiso 1 1 calc R U . . .
C25 C -0.0406(4) 0.7072(3) 0.1599(3) 0.0221(7) Uani 1 1 d . . . . .
H25 H -0.0011 0.6759 0.1133 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1899(4) 0.7974(3) 0.4831(3) 0.0172(7) Uani 1 1 d . . . . .
C27 C 0.0723(4) 0.8242(3) 0.4772(3) 0.0185(7) Uani 1 1 d . . . . .
C28 C 0.0726(4) 0.8847(3) 0.5789(3) 0.0231(7) Uani 1 1 d . . . . .
H28 H -0.0056 0.9046 0.5754 0.028 Uiso 1 1 calc R U . . .
C29 C 0.1902(5) 0.9154(3) 0.6859(3) 0.0251(8) Uani 1 1 d . . . . .
H29 H 0.1913 0.9555 0.7564 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3063(4) 0.8884(3) 0.6916(3) 0.0239(8) Uani 1 1 d . . . . .
H30 H 0.3859 0.9110 0.7656 0.029 Uiso 1 1 calc R U . . .
C31 C 0.3065(4) 0.8282(3) 0.5889(3) 0.0203(7) Uani 1 1 d . . . . .
H31 H 0.3852 0.8091 0.5923 0.024 Uiso 1 1 calc R U . . .
C32 C 0.8353(5) 1.0511(5) 0.9278(4) 0.0355(10) Uani 1 1 d . . . . .
H32A H 0.8800 1.0280 0.8771 0.043 Uiso 1 1 calc R U . . .
H32B H 0.7968 1.1086 0.8966 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2811(9) . ?
Au1 P1 2.2292(9) . ?
Cl2 C32 1.775(5) . ?
Cl3 C32 1.764(5) . ?
P1 C1 1.840(3) . ?
P1 C7 1.833(3) . ?
P1 C13 1.816(3) . ?
O1 H1 0.8400 . ?
O1 C19 1.427(4) . ?
C1 C2 1.413(5) . ?
C1 C6 1.407(5) . ?
C2 C3 1.410(5) . ?
C2 C19 1.521(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(5) . ?
C7 C12 1.387(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.344(5) . ?
C13 C18 1.398(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.436(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.530(5) . ?
C19 C26 1.540(4) . ?
C20 C21 1.408(5) . ?
C20 C25 1.378(5) . ?
C21 C22 1.384(5) . ?
C21 C27 1.475(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(5) . ?
C26 C31 1.376(5) . ?
C27 C28 1.391(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.404(5) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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 Cl1 174.38(3) . . ?
C1 P1 Au1 114.12(11) . . ?
C7 P1 Au1 106.62(12) . . ?
C7 P1 C1 104.89(16) . . ?
C13 P1 Au1 119.79(13) . . ?
C13 P1 C1 106.63(16) . . ?
C13 P1 C7 103.28(15) . . ?
C19 O1 H1 109.5 . . ?
C2 C1 P1 125.0(3) . . ?
C6 C1 P1 116.3(3) . . ?
C6 C1 C2 118.6(3) . . ?
C1 C2 C19 126.5(3) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C19 115.3(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 122.1(3) . . ?
C5 C6 H6 119.0 . . ?
C8 C7 P1 117.2(3) . . ?
C12 C7 P1 123.1(3) . . ?
C12 C7 C8 119.6(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.0(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 118.2(3) . . ?
C14 C13 C18 121.0(3) . . ?
C18 C13 P1 120.8(3) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
O1 C19 C2 108.4(3) . . ?
O1 C19 C20 111.6(3) . . ?
O1 C19 C26 111.8(3) . . ?
C2 C19 C20 111.6(3) . . ?
C2 C19 C26 112.1(3) . . ?
C20 C19 C26 101.4(3) . . ?
C21 C20 C19 110.7(3) . . ?
C25 C20 C19 127.4(3) . . ?
C25 C20 C21 121.8(3) . . ?
C20 C21 C27 108.7(3) . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 C27 131.3(3) . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(4) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(4) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 118.0(4) . . ?
C20 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
C27 C26 C19 110.6(3) . . ?
C31 C26 C19 128.0(3) . . ?
C31 C26 C27 121.3(3) . . ?
C26 C27 C21 108.6(3) . . ?
C28 C27 C21 130.9(3) . . ?
C28 C27 C26 120.3(3) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.3(4) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(4) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 118.3(3) . . ?
C26 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
Cl2 C32 H32A 109.4 . . ?
Cl2 C32 H32B 109.4 . . ?
Cl3 C32 Cl2 111.3(2) . . ?
Cl3 C32 H32A 109.4 . . ?
Cl3 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?

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 60.4(3) . . . . ?
Au1 P1 C1 C6 -115.7(2) . . . . ?
Au1 P1 C7 C8 37.5(3) . . . . ?
Au1 P1 C7 C12 -139.9(3) . . . . ?
Au1 P1 C13 C14 20.6(3) . . . . ?
Au1 P1 C13 C18 -161.2(2) . . . . ?
P1 C1 C2 C3 -175.3(2) . . . . ?
P1 C1 C2 C19 4.4(5) . . . . ?
P1 C1 C6 C5 175.0(3) . . . . ?
P1 C7 C8 C9 -179.2(3) . . . . ?
P1 C7 C12 C11 178.5(3) . . . . ?
P1 C13 C14 C15 177.1(3) . . . . ?
P1 C13 C18 C17 -178.2(3) . . . . ?
O1 C19 C20 C21 -121.8(3) . . . . ?
O1 C19 C20 C25 54.1(5) . . . . ?
O1 C19 C26 C27 121.4(3) . . . . ?
O1 C19 C26 C31 -56.2(5) . . . . ?
C1 P1 C7 C8 -83.9(3) . . . . ?
C1 P1 C7 C12 98.7(3) . . . . ?
C1 P1 C13 C14 152.1(3) . . . . ?
C1 P1 C13 C18 -29.7(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C1 C2 C19 O1 4.3(4) . . . . ?
C1 C2 C19 C20 127.5(3) . . . . ?
C1 C2 C19 C26 -119.5(3) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C2 C19 C20 C21 116.8(3) . . . . ?
C2 C19 C20 C25 -67.3(4) . . . . ?
C2 C19 C26 C27 -116.7(3) . . . . ?
C2 C19 C26 C31 65.7(4) . . . . ?
C3 C2 C19 O1 -176.0(3) . . . . ?
C3 C2 C19 C20 -52.8(4) . . . . ?
C3 C2 C19 C26 60.1(4) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
C6 C1 C2 C19 -179.5(3) . . . . ?
C7 P1 C1 C2 176.8(3) . . . . ?
C7 P1 C1 C6 0.6(3) . . . . ?
C7 P1 C13 C14 -97.7(3) . . . . ?
C7 P1 C13 C18 80.6(3) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C8 C7 C12 C11 1.1(6) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C11 C12 C7 0.3(6) . . . . ?
C12 C7 C8 C9 -1.7(6) . . . . ?
C13 P1 C1 C2 -74.1(3) . . . . ?
C13 P1 C1 C6 109.7(3) . . . . ?
C13 P1 C7 C8 164.6(3) . . . . ?
C13 P1 C7 C12 -12.8(3) . . . . ?
C13 C14 C15 C16 1.8(5) . . . . ?
C14 C13 C18 C17 0.0(5) . . . . ?
C14 C15 C16 C17 -1.2(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C13 0.5(6) . . . . ?
C18 C13 C14 C15 -1.2(5) . . . . ?
C19 C2 C3 C4 -179.2(3) . . . . ?
C19 C20 C21 C22 179.1(3) . . . . ?
C19 C20 C21 C27 2.1(4) . . . . ?
C19 C20 C25 C24 -176.4(3) . . . . ?
C19 C26 C27 C21 -1.3(4) . . . . ?
C19 C26 C27 C28 -176.7(3) . . . . ?
C19 C26 C31 C30 176.7(3) . . . . ?
C20 C19 C26 C27 2.4(3) . . . . ?
C20 C19 C26 C31 -175.2(3) . . . . ?
C20 C21 C22 C23 -2.7(5) . . . . ?
C20 C21 C27 C26 -0.5(4) . . . . ?
C20 C21 C27 C28 174.2(4) . . . . ?
C21 C20 C25 C24 -1.0(5) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C21 C27 C28 C29 -175.5(3) . . . . ?
C22 C21 C27 C26 -177.0(4) . . . . ?
C22 C21 C27 C28 -2.3(7) . . . . ?
C22 C23 C24 C25 1.3(6) . . . . ?
C23 C24 C25 C20 -1.2(6) . . . . ?
C25 C20 C21 C22 3.0(5) . . . . ?
C25 C20 C21 C27 -174.1(3) . . . . ?
C26 C19 C20 C21 -2.7(4) . . . . ?
C26 C19 C20 C25 173.2(3) . . . . ?
C26 C27 C28 C29 -1.3(5) . . . . ?
C27 C21 C22 C23 173.5(4) . . . . ?
C27 C26 C31 C30 -0.6(5) . . . . ?
C27 C28 C29 C30 1.1(5) . . . . ?
C28 C29 C30 C31 -0.6(6) . . . . ?
C29 C30 C31 C26 0.4(5) . . . . ?
C31 C26 C27 C21 176.5(3) . . . . ?
C31 C26 C27 C28 1.1(5) . . . . ?

_olex2_submission_original_sample_id Eli85
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eli93_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2172692'
loop_
_audit_author_name
_audit_author_address
'Elishua D. Litle'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        C31H22AuCl2P
_chemical_formula_moiety         'C31 H22 Au Cl2 P'
_chemical_formula_sum            'C31 H22 Au Cl2 P'
_chemical_formula_weight         693.32
_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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.629(2)
_cell_length_b                   19.046(4)
_cell_length_c                   28.172(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5166(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8571
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      68.487
_cell_measurement_theta_min      3.138
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.326
_exptl_absorpt_correction_T_max  0.4215
_exptl_absorpt_correction_T_min  0.1489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1616 before and 0.0907 after correction. The Ratio of minimum to maximum transmission is 0.3521. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.136
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            57508
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.567
_diffrn_reflns_theta_min         3.137
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3946
_reflns_number_total             4726
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.099
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+42.3095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1296
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C20 \\sim C21A \\sim C22A \\sim C23 \\sim C24A \\sim C25A: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004 within 2A
Uanis(C26') = Uanis(C26)
3. Others
 Sof(C26')=1-FVAR(1)
 Sof(C26)=FVAR(1)
 Sof(C31')=Sof(H31')=1-FVAR(2)
 Sof(C31)=Sof(H31)=FVAR(2)
 Sof(C30')=Sof(H30')=1-FVAR(3)
 Sof(C30)=Sof(H30)=FVAR(3)
 Sof(C29')=Sof(H29')=1-FVAR(4)
 Sof(C29)=Sof(H29)=FVAR(4)
 Sof(C28')=Sof(H28')=1-FVAR(5)
 Sof(C28)=Sof(H28)=FVAR(5)
 Sof(C27')=Sof(H27')=1-FVAR(6)
 Sof(C27)=Sof(H27)=FVAR(6)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C16(H16),
 C17(H17), C18(H18), C19(H19), C27(H27), C31(H31), C30(H30), C29(H29), C28(H28),
  C27'(H27'), C28'(H28'), C29'(H29'), C30'(H30'), C31'(H31'), C25A(H25A),
 C24A(H24A), C23(H23), C22A(H22A), C21A(H21A)
4.b Fitted hexagon refined as free rotating group:
 C27(C26,C31,C30,C29,C28), C20(C25A,C24A,C23,C22A,C21A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.49534(3) 0.57875(2) 0.63080(2) 0.02883(14) Uani 1 1 d . . . . .
Cl1 Cl 0.5415(2) 0.45598(9) 0.62929(6) 0.0472(5) Uani 1 1 d . . . . .
Cl2 Cl 0.72770(18) 0.60461(10) 0.64568(7) 0.0437(4) Uani 1 1 d . . . . .
P1 P 0.26999(19) 0.55543(9) 0.61754(6) 0.0331(4) Uani 1 1 d . . . . .
C1 C 0.5566(8) 0.7300(4) 0.5537(3) 0.0457(18) Uani 1 1 d . . . . .
H1 H 0.5081 0.6979 0.5339 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6485(9) 0.7780(4) 0.5346(3) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.6659 0.7792 0.5014 0.065 Uiso 1 1 calc R U . . .
C3 C 0.7164(9) 0.8257(4) 0.5660(4) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.7758 0.8606 0.5530 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6990(10) 0.8229(4) 0.6139(4) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.7494 0.8536 0.6341 0.071 Uiso 1 1 calc R U . . .
C5 C 0.4035(9) 0.6904(4) 0.7240(3) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.3316 0.6563 0.7239 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4476(11) 0.7200(5) 0.7669(3) 0.060(2) Uani 1 1 d . . . . .
H6 H 0.4053 0.7059 0.7959 0.072 Uiso 1 1 calc R U . . .
C7 C 0.5497(10) 0.7683(5) 0.7675(3) 0.060(2) Uani 1 1 d . . . . .
H7 H 0.5806 0.7866 0.7970 0.072 Uiso 1 1 calc R U . . .
C8 C 0.6111(10) 0.7921(5) 0.7256(4) 0.063(3) Uani 1 1 d . . . . .
H8 H 0.6808 0.8274 0.7263 0.076 Uiso 1 1 calc R U . . .
C9 C 0.4391(8) 0.6872(3) 0.6324(2) 0.0328(15) Uani 1 1 d . . . . .
C10 C 0.5371(8) 0.7298(4) 0.6021(3) 0.0419(17) Uani 1 1 d . . . . .
C11 C 0.6087(8) 0.7756(4) 0.6322(3) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.4635(8) 0.7106(4) 0.6824(3) 0.0424(18) Uani 1 1 d . . . . .
C13 C 0.5665(9) 0.7623(4) 0.6817(3) 0.050(2) Uani 1 1 d . . . . .
C14 C 0.1961(7) 0.6404(3) 0.6095(2) 0.0348(15) Uani 1 1 d . . . . .
C15 C 0.2866(7) 0.6960(4) 0.6159(2) 0.0345(15) Uani 1 1 d . . . . .
C16 C 0.2341(9) 0.7646(4) 0.6094(3) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.2946 0.8037 0.6124 0.063 Uiso 1 1 calc R U . . .
C17 C 0.0964(9) 0.7754(4) 0.5987(3) 0.054(2) Uani 1 1 d . . . . .
H17 H 0.0621 0.8218 0.5948 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0077(8) 0.7187(5) 0.5937(4) 0.052(2) Uani 1 1 d . . . . .
H18 H -0.0880 0.7261 0.5872 0.063 Uiso 1 1 calc R U . . .
C19 C 0.0596(8) 0.6507(4) 0.5982(3) 0.0444(18) Uani 1 1 d . . . . .
H19 H 0.0001 0.6115 0.5935 0.053 Uiso 1 1 calc R U . . .
C26' C 0.163(4) 0.5174(13) 0.6646(8) 0.030(4) Uani 0.40(3) 1 d . . P A 2
C27 C 0.2143(9) 0.4381(4) 0.6724(3) 0.042(3) Uani 0.643(19) 1 d G . P A 1
H27 H 0.2646 0.4120 0.6494 0.051 Uiso 0.643(19) 1 calc R U P A 1
C26 C 0.2017(13) 0.5105(4) 0.6678(3) 0.030(4) Uani 0.60(3) 1 d G . P A 1
C31 C 0.1282(14) 0.5488(3) 0.7014(3) 0.059(5) Uani 0.68(2) 1 d G . P A 1
H31 H 0.1196 0.5982 0.6983 0.071 Uiso 0.68(2) 1 calc R U P A 1
C30 C 0.0673(14) 0.5146(5) 0.7398(3) 0.076(9) Uani 0.59(3) 1 d G . P A 1
H30 H 0.0171 0.5408 0.7628 0.091 Uiso 0.59(3) 1 calc R U P A 1
C29 C 0.0800(14) 0.4423(5) 0.7444(3) 0.073(6) Uani 0.72(3) 1 d G . P A 1
H29 H 0.0383 0.4190 0.7706 0.087 Uiso 0.72(3) 1 calc R U P A 1
C28 C 0.1535(11) 0.4040(3) 0.7108(3) 0.043(4) Uani 0.622(19) 1 d G . P A 1
H28 H 0.1621 0.3545 0.7139 0.051 Uiso 0.622(19) 1 calc R U P A 1
C27' C 0.024(2) 0.5052(13) 0.6612(9) 0.052(7) Uani 0.357(19) 1 d . . P A 2
H27' H -0.0200 0.5114 0.6314 0.062 Uiso 0.357(19) 1 calc R U P A 2
C28' C -0.056(2) 0.4838(12) 0.7002(8) 0.053(7) Uani 0.378(19) 1 d . . P A 2
H28' H -0.1526 0.4754 0.6975 0.064 Uiso 0.378(19) 1 calc R U P A 2
C29' C 0.014(3) 0.4754(19) 0.7428(9) 0.036(9) Uani 0.28(3) 1 d . . P A 2
H29' H -0.0377 0.4614 0.7699 0.043 Uiso 0.28(3) 1 calc R U P A 2
C30' C 0.148(3) 0.4861(13) 0.7473(7) 0.050(8) Uani 0.41(3) 1 d . . P A 2
H30' H 0.1907 0.4777 0.7772 0.061 Uiso 0.41(3) 1 calc R U P A 2
C31' C 0.230(3) 0.5094(12) 0.7095(8) 0.039(7) Uani 0.32(2) 1 d . . P A 2
H31' H 0.3264 0.5194 0.7135 0.047 Uiso 0.32(2) 1 calc R U P A 2
C20 C 0.2428(8) 0.5040(4) 0.56499(17) 0.0774(16) Uani 1 1 d G U . . .
C25A C 0.1425(8) 0.4515(4) 0.56304(18) 0.0812(16) Uani 1 1 d G U . B 2
H25A H 0.0859 0.4423 0.5899 0.097 Uiso 1 1 calc R U . B 2
C24A C 0.1251(7) 0.4126(3) 0.5217(2) 0.0827(16) Uani 1 1 d G U . B 2
H24A H 0.0565 0.3768 0.5204 0.099 Uiso 1 1 calc R U . B 2
C23 C 0.2079(8) 0.4261(3) 0.48237(18) 0.0808(16) Uani 1 1 d G U . B .
H23 H 0.1960 0.3995 0.4541 0.097 Uiso 1 1 calc R U . C 2
C22A C 0.3082(8) 0.4785(4) 0.48431(18) 0.0814(16) Uani 1 1 d G U . B 2
H22A H 0.3648 0.4878 0.4574 0.098 Uiso 1 1 calc R U . B 2
C21A C 0.3257(8) 0.5175(3) 0.5256(2) 0.0804(16) Uani 1 1 d G U . B 2
H21A H 0.3942 0.5533 0.5270 0.096 Uiso 1 1 calc R U . 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 Cl1 2.3805(18) . ?
Au1 Cl2 2.3289(18) . ?
Au1 P1 2.2461(19) . ?
Au1 C9 2.135(6) . ?
P1 C14 1.783(7) . ?
P1 C26' 1.83(2) . ?
P1 C26 1.779(7) . ?
P1 C20 1.795(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(11) . ?
C1 C10 1.377(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.361(14) . ?
C4 H4 0.9500 . ?
C4 C11 1.355(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(11) . ?
C5 C12 1.362(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.347(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(14) . ?
C8 H8 0.9500 . ?
C8 C13 1.428(11) . ?
C9 C10 1.509(11) . ?
C9 C12 1.497(10) . ?
C9 C15 1.549(9) . ?
C10 C11 1.398(10) . ?
C11 C13 1.474(12) . ?
C12 C13 1.397(12) . ?
C14 C15 1.382(10) . ?
C14 C19 1.366(10) . ?
C15 C16 1.414(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(11) . ?
C19 H19 0.9500 . ?
C26' C27' 1.36(4) . ?
C26' C31' 1.43(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C27 C28 1.3900 . ?
C26 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 H28 0.9500 . ?
C27' H27' 0.9500 . ?
C27' C28' 1.40(3) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.38(4) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.32(4) . ?
C30' H30' 0.9500 . ?
C30' C31' 1.40(3) . ?
C31' H31' 0.9500 . ?
C20 C25A 1.3900 . ?
C20 C21A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C21A 1.3900 . ?
C21A H21A 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
Cl2 Au1 Cl1 91.82(7) . . ?
P1 Au1 Cl1 89.03(7) . . ?
P1 Au1 Cl2 178.85(6) . . ?
C9 Au1 Cl1 176.0(2) . . ?
C9 Au1 Cl2 92.0(2) . . ?
C9 Au1 P1 87.1(2) . . ?
C14 P1 Au1 103.1(2) . . ?
C14 P1 C26' 103.2(11) . . ?
C14 P1 C20 109.4(4) . . ?
C26' P1 Au1 120.0(11) . . ?
C26 P1 Au1 108.6(4) . . ?
C26 P1 C14 113.0(4) . . ?
C26 P1 C20 109.8(4) . . ?
C20 P1 Au1 112.7(3) . . ?
C20 P1 C26' 107.5(8) . . ?
C2 C1 H1 120.8 . . ?
C10 C1 H1 120.8 . . ?
C10 C1 C2 118.4(8) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(9) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(9) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.6 . . ?
C11 C4 C3 118.8(8) . . ?
C11 C4 H4 120.6 . . ?
C6 C5 H5 120.0 . . ?
C12 C5 H5 120.0 . . ?
C12 C5 C6 120.0(9) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(10) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(8) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C13 118.4(9) . . ?
C13 C8 H8 120.8 . . ?
C10 C9 Au1 110.4(5) . . ?
C10 C9 C15 111.4(6) . . ?
C12 C9 Au1 105.6(5) . . ?
C12 C9 C10 105.9(6) . . ?
C12 C9 C15 113.5(6) . . ?
C15 C9 Au1 109.8(4) . . ?
C1 C10 C9 130.4(7) . . ?
C1 C10 C11 122.1(8) . . ?
C11 C10 C9 107.5(7) . . ?
C4 C11 C10 120.1(9) . . ?
C4 C11 C13 130.7(8) . . ?
C10 C11 C13 109.3(7) . . ?
C5 C12 C9 131.2(7) . . ?
C5 C12 C13 120.9(7) . . ?
C13 C12 C9 107.9(7) . . ?
C8 C13 C11 131.9(8) . . ?
C12 C13 C8 118.7(9) . . ?
C12 C13 C11 109.4(7) . . ?
C15 C14 P1 115.2(5) . . ?
C19 C14 P1 122.9(6) . . ?
C19 C14 C15 121.8(7) . . ?
C14 C15 C9 123.7(6) . . ?
C14 C15 C16 117.7(6) . . ?
C16 C15 C9 118.6(6) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(7) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(7) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 119.9(7) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C27' C26' P1 125(2) . . ?
C27' C26' C31' 119(2) . . ?
C31' C26' P1 115(2) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C26 P1 121.3(5) . . ?
C31 C26 P1 118.6(5) . . ?
C31 C26 C27 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C26' C27' H27' 118.8 . . ?
C26' C27' C28' 122(2) . . ?
C28' C27' H27' 118.8 . . ?
C27' C28' H28' 121.7 . . ?
C29' C28' C27' 117(2) . . ?
C29' C28' H28' 121.7 . . ?
C28' C29' H29' 118.6 . . ?
C30' C29' C28' 123(2) . . ?
C30' C29' H29' 118.6 . . ?
C29' C30' H30' 118.9 . . ?
C29' C30' C31' 122(2) . . ?
C31' C30' H30' 118.9 . . ?
C26' C31' H31' 121.6 . . ?
C30' C31' C26' 117(2) . . ?
C30' C31' H31' 121.6 . . ?
C25A C20 P1 121.7(3) . . ?
C25A C20 C21A 120.0 . . ?
C21A C20 P1 118.3(3) . . ?
C20 C25A H25A 120.0 . . ?
C24A C25A C20 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C25A C24A C23 120.0 . . ?
C23 C24A H24A 120.0 . . ?
C24A C23 H23 120.0 . . ?
C24A C23 C22A 120.0 . . ?
C22A C23 H23 120.0 . . ?
C23 C22A H22A 120.0 . . ?
C21A C22A C23 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C20 C21A H21A 120.0 . . ?
C22A C21A C20 120.0 . . ?
C22A C21A H21A 120.0 . . ?

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 C14 C15 -3.8(6) . . . . ?
Au1 P1 C14 C19 176.9(6) . . . . ?
Au1 P1 C26' C27' 176(2) . . . . ?
Au1 P1 C26' C31' 4(2) . . . . ?
Au1 P1 C26 C27 -85.0(6) . . . . ?
Au1 P1 C26 C31 98.4(6) . . . . ?
Au1 P1 C20 C25A 141.8(4) . . . . ?
Au1 P1 C20 C21A -37.9(5) . . . . ?
Au1 C9 C10 C1 67.0(9) . . . . ?
Au1 C9 C10 C11 -115.6(6) . . . . ?
Au1 C9 C12 C5 -63.5(9) . . . . ?
Au1 C9 C12 C13 117.1(6) . . . . ?
Au1 C9 C15 C14 10.3(8) . . . . ?
Au1 C9 C15 C16 -173.0(6) . . . . ?
P1 C14 C15 C9 -4.1(9) . . . . ?
P1 C14 C15 C16 179.2(6) . . . . ?
P1 C14 C19 C18 178.2(7) . . . . ?
P1 C26' C27' C28' -172.3(19) . . . . ?
P1 C26' C31' C30' 174.7(19) . . . . ?
P1 C26 C31 C30 176.6(9) . . . . ?
P1 C20 C25A C24A -179.7(7) . . . . ?
P1 C20 C21A C22A 179.7(6) . . . . ?
C1 C2 C3 C4 3.5(13) . . . . ?
C1 C10 C11 C4 1.1(12) . . . . ?
C1 C10 C11 C13 -179.5(7) . . . . ?
C2 C1 C10 C9 176.0(7) . . . . ?
C2 C1 C10 C11 -1.1(12) . . . . ?
C2 C3 C4 C11 -3.5(14) . . . . ?
C3 C4 C11 C10 1.2(13) . . . . ?
C3 C4 C11 C13 -178.0(8) . . . . ?
C4 C11 C13 C8 -3.3(15) . . . . ?
C4 C11 C13 C12 176.4(8) . . . . ?
C5 C6 C7 C8 2.2(14) . . . . ?
C5 C12 C13 C8 2.0(12) . . . . ?
C5 C12 C13 C11 -177.8(7) . . . . ?
C6 C5 C12 C9 178.8(8) . . . . ?
C6 C5 C12 C13 -1.9(12) . . . . ?
C6 C7 C8 C13 -2.1(14) . . . . ?
C7 C8 C13 C11 179.7(9) . . . . ?
C7 C8 C13 C12 0.0(12) . . . . ?
C9 C10 C11 C4 -176.6(7) . . . . ?
C9 C10 C11 C13 2.8(8) . . . . ?
C9 C12 C13 C8 -178.6(7) . . . . ?
C9 C12 C13 C11 1.7(8) . . . . ?
C9 C15 C16 C17 -174.5(8) . . . . ?
C10 C1 C2 C3 -1.1(11) . . . . ?
C10 C9 C12 C5 179.4(8) . . . . ?
C10 C9 C12 C13 0.0(8) . . . . ?
C10 C9 C15 C14 133.0(7) . . . . ?
C10 C9 C15 C16 -50.3(9) . . . . ?
C10 C11 C13 C8 177.4(8) . . . . ?
C10 C11 C13 C12 -2.9(9) . . . . ?
C12 C5 C6 C7 -0.2(13) . . . . ?
C12 C9 C10 C1 -179.2(7) . . . . ?
C12 C9 C10 C11 -1.8(8) . . . . ?
C12 C9 C15 C14 -107.6(8) . . . . ?
C12 C9 C15 C16 69.1(9) . . . . ?
C14 P1 C26' C27' 62(2) . . . . ?
C14 P1 C26' C31' -109(2) . . . . ?
C14 P1 C26 C27 161.2(6) . . . . ?
C14 P1 C26 C31 -15.4(7) . . . . ?
C14 P1 C20 C25A -104.1(5) . . . . ?
C14 P1 C20 C21A 76.2(5) . . . . ?
C14 C15 C16 C17 2.4(12) . . . . ?
C15 C9 C10 C1 -55.3(10) . . . . ?
C15 C9 C10 C11 122.1(6) . . . . ?
C15 C9 C12 C5 56.8(10) . . . . ?
C15 C9 C12 C13 -122.6(7) . . . . ?
C15 C14 C19 C18 -1.0(12) . . . . ?
C15 C16 C17 C18 -0.7(14) . . . . ?
C16 C17 C18 C19 -1.8(14) . . . . ?
C17 C18 C19 C14 2.7(13) . . . . ?
C19 C14 C15 C9 175.2(7) . . . . ?
C19 C14 C15 C16 -1.5(11) . . . . ?
C26' P1 C14 C15 121.8(11) . . . . ?
C26' P1 C14 C19 -57.5(11) . . . . ?
C26' P1 C26 C27 120(5) . . . . ?
C26' P1 C26 C31 -56(4) . . . . ?
C26' P1 C20 C25A 7.3(14) . . . . ?
C26' P1 C20 C21A -172.4(13) . . . . ?
C26' C27' C28' C29' 0(4) . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C26 P1 C14 C15 113.3(7) . . . . ?
C26 P1 C14 C19 -66.0(8) . . . . ?
C26 P1 C26' C27' -156(6) . . . . ?
C26 P1 C26' C31' 32(3) . . . . ?
C26 P1 C20 C25A 20.5(7) . . . . ?
C26 P1 C20 C21A -159.2(6) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C28 C27 C26 P1 -176.5(10) . . . . ?
C28 C27 C26 C31 0.0 . . . . ?
C27' C26' C31' C30' 3(4) . . . . ?
C27' C28' C29' C30' -1(5) . . . . ?
C28' C29' C30' C31' 2(5) . . . . ?
C29' C30' C31' C26' -3(4) . . . . ?
C31' C26' C27' C28' -1(4) . . . . ?
C20 P1 C14 C15 -124.0(5) . . . . ?
C20 P1 C14 C19 56.8(7) . . . . ?
C20 P1 C26' C27' -54(3) . . . . ?
C20 P1 C26' C31' 135.0(18) . . . . ?
C20 P1 C26 C27 38.7(8) . . . . ?
C20 P1 C26 C31 -137.9(6) . . . . ?
C20 C25A C24A C23 0.0 . . . . ?
C25A C20 C21A C22A 0.0 . . . . ?
C25A C24A C23 C22A 0.0 . . . . ?
C24A C23 C22A C21A 0.0 . . . . ?
C23 C22A C21A C20 0.0 . . . . ?
C21A C20 C25A C24A 0.0 . . . . ?

_olex2_submission_original_sample_id Eli93
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT974_eli93_0m_a          
;
PROBLEM: Check Calcd Negative Resid. Density on Au1 -2.15 eA-3
RESPONSE: Both Max peak and Min peak are localized around Au1 due to disorder 
in the molecule
;
####################################################################### 
# 
# 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_eli84_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2172691'
loop_
_audit_author_name
_audit_author_address
'Elishua D. Litle'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        C35H30AuBClF4PS
_chemical_formula_moiety         'C35 H30 Au Cl P S, B F4'
_chemical_formula_sum            'C35 H30 Au B Cl F4 P S'
_chemical_formula_weight         832.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7567(5)
_cell_length_b                   15.5643(8)
_cell_length_c                   19.0588(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.244(2)
_cell_angle_gamma                90
_cell_volume                     3078.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.574
_shelx_estimated_absorpt_T_min   0.222
_exptl_absorpt_coefficient_mu    5.035
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.2052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1063 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.5383.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.124
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            88696
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.029
_diffrn_reflns_theta_min         2.376
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8380
_reflns_number_total             8992
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0180
_refine_ls_restrained_S_all      1.086
_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)+(0.0103P)²+4.0780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0396
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.28748(2) 0.79507(2) 0.69395(2) 0.01045(2) Uani 1 1 d . . . . .
Cl1 Cl 0.14170(5) 0.74578(3) 0.75811(3) 0.01713(9) Uani 1 1 d . . . . .
S1 S 0.36495(4) 0.65342(3) 0.67585(3) 0.01418(8) Uani 1 1 d . . . . .
P1 P 0.22081(5) 0.93219(3) 0.70470(3) 0.01227(9) Uani 1 1 d . . . . .
F1 F 0.22396(15) 0.31896(11) 0.54813(10) 0.0434(4) Uani 1 1 d . . . . .
F2 F 0.03096(16) 0.36592(11) 0.55850(12) 0.0534(5) Uani 1 1 d . . . . .
F3 F 0.06826(19) 0.22416(11) 0.55523(11) 0.0521(5) Uani 1 1 d . . . . .
F4 F 0.0467(2) 0.30364(12) 0.45327(10) 0.0545(5) Uani 1 1 d . . . . .
C1 C 0.31966(18) 0.99361(12) 0.66079(10) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.40405(18) 0.94607(12) 0.63269(9) 0.0129(3) Uani 1 1 d . . . . .
C3 C 0.48329(19) 0.98969(12) 0.59619(10) 0.0150(3) Uani 1 1 d . . . . .
H3 H 0.5428 0.9584 0.5770 0.018 Uiso 1 1 calc R U . . .
C4 C 0.4745(2) 1.07812(13) 0.58818(10) 0.0173(4) Uani 1 1 d . . . . .
H4 H 0.5279 1.1071 0.5632 0.021 Uiso 1 1 calc R U . . .
C5 C 0.3882(2) 1.12527(13) 0.61624(11) 0.0204(4) Uani 1 1 d . . . . .
H5 H 0.3828 1.1859 0.6102 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3107(2) 1.08335(13) 0.65282(12) 0.0195(4) Uani 1 1 d . . . . .
H6 H 0.2520 1.1149 0.6724 0.023 Uiso 1 1 calc R U . . .
C7 C 0.24980(18) 0.96748(12) 0.79713(10) 0.0136(3) Uani 1 1 d . . . . .
C8 C 0.3686(2) 1.00439(13) 0.83126(11) 0.0183(4) Uani 1 1 d . . . . .
H8 H 0.4324 1.0114 0.8054 0.022 Uiso 1 1 calc R U . . .
C9 C 0.3928(2) 1.03073(14) 0.90290(11) 0.0209(4) Uani 1 1 d . . . . .
H9 H 0.4738 1.0554 0.9265 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2995(2) 1.02132(13) 0.94036(11) 0.0199(4) Uani 1 1 d . . . . .
H10 H 0.3159 1.0410 0.9891 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1820(2) 0.98327(14) 0.90701(11) 0.0201(4) Uani 1 1 d . . . . .
H11 H 0.1187 0.9763 0.9332 0.024 Uiso 1 1 calc R U . . .
C12 C 0.15708(19) 0.95547(13) 0.83565(11) 0.0166(4) Uani 1 1 d . . . . .
H12 H 0.0775 0.9284 0.8130 0.020 Uiso 1 1 calc R U . . .
C13 C 0.05546(18) 0.95014(12) 0.65785(10) 0.0145(3) Uani 1 1 d . . . . .
C14 C -0.0079(2) 0.89322(13) 0.60376(11) 0.0193(4) Uani 1 1 d . . . . .
H14 H 0.0318 0.8406 0.5967 0.023 Uiso 1 1 calc R U . . .
C15 C -0.1293(2) 0.91387(15) 0.56027(12) 0.0238(4) Uani 1 1 d . . . . .
H15 H -0.1736 0.8751 0.5237 0.029 Uiso 1 1 calc R U . . .
C16 C -0.1854(2) 0.99130(14) 0.57055(12) 0.0225(4) Uani 1 1 d . . . . .
H16 H -0.2671 1.0063 0.5396 0.027 Uiso 1 1 calc R U . . .
C17 C -0.1245(2) 1.04695(14) 0.62511(12) 0.0229(4) Uani 1 1 d . . . . .
H17 H -0.1655 1.0990 0.6324 0.027 Uiso 1 1 calc R U . . .
C18 C -0.0037(2) 1.02701(13) 0.66928(11) 0.0195(4) Uani 1 1 d . . . . .
H18 H 0.0385 1.0651 0.7069 0.023 Uiso 1 1 calc R U . . .
C19 C 0.41462(17) 0.84881(12) 0.63875(10) 0.0114(3) Uani 1 1 d . . . . .
C20 C 0.38805(18) 0.80497(11) 0.56558(10) 0.0134(3) Uani 1 1 d . . . . .
C21 C 0.4987(2) 0.76120(12) 0.55870(11) 0.0172(4) Uani 1 1 d . . . . .
C22 C 0.4963(2) 0.71663(13) 0.49499(12) 0.0230(4) Uani 1 1 d . . . . .
H22 H 0.5715 0.6889 0.4889 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3815(3) 0.71359(13) 0.44045(12) 0.0258(5) Uani 1 1 d . . . . .
H23 H 0.3784 0.6825 0.3971 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2715(2) 0.75496(13) 0.44791(11) 0.0226(4) Uani 1 1 d . . . . .
H24 H 0.1936 0.7506 0.4104 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2747(2) 0.80296(13) 0.51026(10) 0.0174(4) Uani 1 1 d . . . . .
H25 H 0.2008 0.8336 0.5147 0.021 Uiso 1 1 calc R U . . .
C26 C 0.55020(18) 0.81979(12) 0.67543(11) 0.0150(3) Uani 1 1 d . . . . .
C27 C 0.59970(19) 0.77128(13) 0.62679(12) 0.0183(4) Uani 1 1 d . . . . .
C28 C 0.7258(2) 0.74033(15) 0.64740(15) 0.0290(5) Uani 1 1 d . . . . .
H28 H 0.7608 0.7089 0.6143 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7982(2) 0.75687(16) 0.71753(17) 0.0357(6) Uani 1 1 d . . . . .
H29 H 0.8841 0.7359 0.7327 0.043 Uiso 1 1 calc R U . . .
C30 C 0.7492(2) 0.80313(16) 0.76647(15) 0.0337(6) Uani 1 1 d . . . . .
H30 H 0.8012 0.8126 0.8145 0.040 Uiso 1 1 calc R U . . .
C31 C 0.6235(2) 0.83604(14) 0.74558(12) 0.0228(4) Uani 1 1 d . . . . .
H31 H 0.5897 0.8685 0.7785 0.027 Uiso 1 1 calc R U . . .
C32 C 0.2492(2) 0.61643(13) 0.59217(11) 0.0204(4) Uani 1 1 d . . . . .
H32A H 0.1754 0.6565 0.5777 0.024 Uiso 1 1 calc R U . . .
H32B H 0.2909 0.6117 0.5518 0.024 Uiso 1 1 calc R U . . .
C33 C 0.2054(2) 0.52860(14) 0.61173(13) 0.0253(4) Uani 1 1 d . . . . .
H33A H 0.1241 0.5115 0.5764 0.030 Uiso 1 1 calc R U . . .
H33B H 0.2718 0.4846 0.6116 0.030 Uiso 1 1 calc R U . . .
C34 C 0.1855(2) 0.53778(14) 0.68741(13) 0.0241(4) Uani 1 1 d . . . . .
H34A H 0.1702 0.4809 0.7069 0.029 Uiso 1 1 calc R U . . .
H34B H 0.1104 0.5751 0.6861 0.029 Uiso 1 1 calc R U . . .
C35 C 0.3087(2) 0.57800(13) 0.73461(11) 0.0195(4) Uani 1 1 d . . . . .
H35A H 0.3744 0.5332 0.7532 0.023 Uiso 1 1 calc R U . . .
H35B H 0.2909 0.6085 0.7765 0.023 Uiso 1 1 calc R U . . .
B1 B 0.0921(3) 0.30350(18) 0.52841(17) 0.0299(6) Uani 1 1 d . . . . .


_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 Cl1 2.3561(5) . ?
Au1 S1 2.4136(5) . ?
Au1 P1 2.2778(5) . ?
Au1 C19 2.1054(17) . ?
S1 C32 1.839(2) . ?
S1 C35 1.832(2) . ?
P1 C1 1.7924(19) . ?
P1 C7 1.7927(19) . ?
P1 C13 1.790(2) . ?
F1 B1 1.390(3) . ?
F2 B1 1.380(3) . ?
F3 B1 1.386(3) . ?
F4 B1 1.386(4) . ?
C1 C2 1.384(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.408(3) . ?
C2 C19 1.520(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(3) . ?
C7 C12 1.398(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 C18 1.399(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.511(2) . ?
C19 C26 1.511(3) . ?
C20 C21 1.408(3) . ?
C20 C25 1.387(3) . ?
C21 C22 1.393(3) . ?
C21 C27 1.465(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(3) . ?
C26 C31 1.385(3) . ?
C27 C28 1.395(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(3) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.524(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.520(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.527(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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
Cl1 Au1 S1 94.514(16) . . ?
P1 Au1 Cl1 89.432(17) . . ?
P1 Au1 S1 175.896(16) . . ?
C19 Au1 Cl1 175.59(5) . . ?
C19 Au1 S1 89.85(5) . . ?
C19 Au1 P1 86.21(5) . . ?
C32 S1 Au1 103.27(7) . . ?
C35 S1 Au1 108.42(7) . . ?
C35 S1 C32 94.16(10) . . ?
C1 P1 Au1 102.61(6) . . ?
C1 P1 C7 108.91(9) . . ?
C7 P1 Au1 113.45(6) . . ?
C13 P1 Au1 113.36(7) . . ?
C13 P1 C1 108.51(9) . . ?
C13 P1 C7 109.61(9) . . ?
C2 C1 P1 115.19(14) . . ?
C2 C1 C6 121.53(18) . . ?
C6 C1 P1 123.25(15) . . ?
C1 C2 C3 118.51(17) . . ?
C1 C2 C19 123.14(17) . . ?
C3 C2 C19 118.34(17) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.05(18) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.88(18) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.68(18) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.34(19) . . ?
C5 C6 H6 120.3 . . ?
C8 C7 P1 119.04(14) . . ?
C8 C7 C12 120.16(17) . . ?
C12 C7 P1 120.76(15) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.59(18) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.26(19) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.34(19) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.03(19) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.59(19) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P1 119.88(15) . . ?
C14 C13 C18 120.32(18) . . ?
C18 C13 P1 119.28(15) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.66(19) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.32(19) . . ?
C17 C18 H18 120.3 . . ?
C2 C19 Au1 112.84(12) . . ?
C20 C19 Au1 106.96(12) . . ?
C20 C19 C2 112.79(15) . . ?
C20 C19 C26 102.55(15) . . ?
C26 C19 Au1 108.96(12) . . ?
C26 C19 C2 112.12(15) . . ?
C21 C20 C19 110.20(16) . . ?
C25 C20 C19 128.83(17) . . ?
C25 C20 C21 120.96(18) . . ?
C20 C21 C27 108.28(17) . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 C27 131.7(2) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.6(2) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.43(19) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 118.6(2) . . ?
C20 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C27 C26 C19 110.03(17) . . ?
C31 C26 C19 128.85(19) . . ?
C31 C26 C27 121.11(19) . . ?
C26 C27 C21 108.72(17) . . ?
C28 C27 C21 130.7(2) . . ?
C28 C27 C26 120.6(2) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 C27 117.8(2) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(2) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 118.0(2) . . ?
C26 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
S1 C32 H32A 110.8 . . ?
S1 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 S1 104.53(14) . . ?
C33 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C32 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 C32 106.13(17) . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
C33 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
C33 C34 C35 106.28(17) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.5 . . ?
C35 C34 H34B 110.5 . . ?
S1 C35 H35A 110.5 . . ?
S1 C35 H35B 110.5 . . ?
C34 C35 S1 106.13(14) . . ?
C34 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
F2 B1 F1 109.3(2) . . ?
F2 B1 F3 108.6(2) . . ?
F2 B1 F4 110.6(2) . . ?
F3 B1 F1 109.2(2) . . ?
F3 B1 F4 109.5(2) . . ?
F4 B1 F1 109.7(2) . . ?

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 S1 C32 C33 -128.48(13) . . . . ?
Au1 S1 C35 C34 95.80(13) . . . . ?
Au1 P1 C1 C2 0.74(15) . . . . ?
Au1 P1 C1 C6 178.75(16) . . . . ?
Au1 P1 C7 C8 87.36(16) . . . . ?
Au1 P1 C7 C12 -90.25(16) . . . . ?
Au1 P1 C13 C14 -18.38(18) . . . . ?
Au1 P1 C13 C18 169.89(14) . . . . ?
Au1 C19 C20 C21 -118.63(14) . . . . ?
Au1 C19 C20 C25 60.3(2) . . . . ?
Au1 C19 C26 C27 117.75(15) . . . . ?
Au1 C19 C26 C31 -63.1(2) . . . . ?
S1 C32 C33 C34 42.1(2) . . . . ?
P1 C1 C2 C3 178.85(14) . . . . ?
P1 C1 C2 C19 -0.6(2) . . . . ?
P1 C1 C6 C5 -178.08(16) . . . . ?
P1 C7 C8 C9 -179.06(16) . . . . ?
P1 C7 C12 C11 179.94(16) . . . . ?
P1 C13 C14 C15 -170.45(17) . . . . ?
P1 C13 C18 C17 170.07(16) . . . . ?
C1 P1 C7 C8 -26.22(19) . . . . ?
C1 P1 C7 C12 156.16(16) . . . . ?
C1 P1 C13 C14 94.91(17) . . . . ?
C1 P1 C13 C18 -76.82(17) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C19 Au1 0.1(2) . . . . ?
C1 C2 C19 C20 121.47(19) . . . . ?
C1 C2 C19 C26 -123.36(19) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C2 C19 C20 C21 116.74(17) . . . . ?
C2 C19 C20 C25 -64.3(2) . . . . ?
C2 C19 C26 C27 -116.62(18) . . . . ?
C2 C19 C26 C31 62.6(3) . . . . ?
C3 C2 C19 Au1 -179.35(13) . . . . ?
C3 C2 C19 C20 -58.0(2) . . . . ?
C3 C2 C19 C26 57.2(2) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C6 C1 C2 C19 -178.67(18) . . . . ?
C7 P1 C1 C2 121.25(15) . . . . ?
C7 P1 C1 C6 -60.74(19) . . . . ?
C7 P1 C13 C14 -146.27(16) . . . . ?
C7 P1 C13 C18 42.00(18) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
C8 C7 C12 C11 2.4(3) . . . . ?
C8 C9 C10 C11 1.7(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C7 -1.2(3) . . . . ?
C12 C7 C8 C9 -1.4(3) . . . . ?
C13 P1 C1 C2 -119.48(15) . . . . ?
C13 P1 C1 C6 58.53(19) . . . . ?
C13 P1 C7 C8 -144.80(16) . . . . ?
C13 P1 C7 C12 37.59(18) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C13 C18 C17 -1.6(3) . . . . ?
C14 C15 C16 C17 -2.4(3) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C18 C13 C14 C15 1.2(3) . . . . ?
C19 C2 C3 C4 178.61(17) . . . . ?
C19 C20 C21 C22 -179.49(17) . . . . ?
C19 C20 C21 C27 2.1(2) . . . . ?
C19 C20 C25 C24 -177.50(18) . . . . ?
C19 C26 C27 C21 -3.6(2) . . . . ?
C19 C26 C27 C28 177.34(18) . . . . ?
C19 C26 C31 C30 -178.62(19) . . . . ?
C20 C19 C26 C27 4.6(2) . . . . ?
C20 C19 C26 C31 -176.17(19) . . . . ?
C20 C21 C22 C23 -2.7(3) . . . . ?
C20 C21 C27 C26 0.9(2) . . . . ?
C20 C21 C27 C28 179.8(2) . . . . ?
C21 C20 C25 C24 1.4(3) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C21 C27 C28 C29 -176.9(2) . . . . ?
C22 C21 C27 C26 -177.2(2) . . . . ?
C22 C21 C27 C28 1.7(4) . . . . ?
C22 C23 C24 C25 1.7(3) . . . . ?
C23 C24 C25 C20 -2.9(3) . . . . ?
C25 C20 C21 C22 1.4(3) . . . . ?
C25 C20 C21 C27 -176.95(17) . . . . ?
C26 C19 C20 C21 -4.06(19) . . . . ?
C26 C19 C20 C25 174.91(18) . . . . ?
C26 C27 C28 C29 1.9(3) . . . . ?
C27 C21 C22 C23 175.3(2) . . . . ?
C27 C26 C31 C30 0.5(3) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
C29 C30 C31 C26 0.9(3) . . . . ?
C31 C26 C27 C21 177.11(18) . . . . ?
C31 C26 C27 C28 -1.9(3) . . . . ?
C32 S1 C35 C34 -9.67(15) . . . . ?
C32 C33 C34 C35 -51.2(2) . . . . ?
C33 C34 C35 S1 35.6(2) . . . . ?
C35 S1 C32 C33 -18.45(16) . . . . ?

_olex2_submission_original_sample_id Eli84
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_eli146_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2210579'
loop_
_audit_author_name
_audit_author_address
'Elishua D. Litle'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C62 H44 Au2 Cl2 P2, 2(C32 H12 B F24), C6 H4 F2, C6 H14'
_chemical_formula_sum            'C138 H86 Au2 B2 Cl2 F50 P2'
_chemical_formula_weight         3242.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.836(2)
_cell_length_b                   17.581(3)
_cell_length_c                   17.820(3)
_cell_angle_alpha                63.266(4)
_cell_angle_beta                 89.509(5)
_cell_angle_gamma                87.844(4)
_cell_volume                     3589.0(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      26.993
_cell_measurement_theta_min      2.195
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.3468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0768 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.9098.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.098
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            85528
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.030
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10054
_reflns_number_total             16448
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         16448
_refine_ls_number_restraints     274
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0984P)²+9.6977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1982
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C69-C64 = C69-C68 = C64-C65
 1.39 with sigma of 0.02
 C69-F26 = C64-F25
 1.35 with sigma of 0.02
 C65-C66 = C66-C67 = C67-C68
 1.4 with sigma of 0.02
 C74-C73
 1.54 with sigma of 0.02
 C73-C72
 1.54 with sigma of 0.02
 C54-F15'
 1.35 with sigma of 0.02
 C69-F25
 2.37 with sigma of 0.04
 C69-C65 = C65-C67 = C66-C68
 2.42 with sigma of 0.04
 C69-C67 = C64-C66
 2.4 with sigma of 0.04
 C69-F26 \\sim C64-F25
 with sigma of 0.02
 C69-C68 \\sim C67-C68 \\sim C69-C64 \\sim C66-C67 \\sim C65-C66 \\sim C64-C65
 with sigma of 0.02
 C69-F25 \\sim C65-F25 \\sim C64-F26 \\sim C68-F26
 with sigma of 0.04
 C66-C68 \\sim C65-C67 \\sim C64-C66 \\sim C69-C65 \\sim C64-C68 \\sim C69-C67
 with sigma of 0.04
 Au1-Cl1' \\sim Au1A-Cl1'
 with sigma of 0.02
 Au1-Cl1 \\sim Au1A-Cl1
 with sigma of 0.02
 Au1-C9 \\sim Au1A-C9
 with sigma of 0.02
 Au1-P1 \\sim Au1A-P1
 with sigma of 0.02
3. Restrained planarity
 F25, F26, C64, C65, C66, C67, C68, C69
 with sigma of 0.1
4. Rigid bond restraints
 F18', C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C5 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C7 \\sim C8: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C28' \\sim C29': within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C5 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
F18 \\sim F18': within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F12 \\sim F12': within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F23' \\sim C63: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F25 \\sim F26 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F15' \\sim C54: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C10 \\sim C11: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C12 \\sim C13: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004 within 2A
F10 \\sim C47: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C28) = Uanis(C27)
Uanis(F6') = Uanis(F6)
Uanis(F4') = Uanis(C39)
Uanis(C70) = Uanis(C73) = Uanis(C74) = Uanis(C75)
Uanis(C70) = Uanis(C71) = Uanis(C72) = Uanis(C73) = Uanis(C74) = Uanis(C75)
Uanis(F26) = Uanis(C69) = Uanis(C68) = Uanis(C67) = Uanis(C66) = Uanis(C65) =
Uanis(C64) = Uanis(F25)
Uanis(F23') = Uanis(F23)
Uanis(F18') = Uanis(F17')
6. Rigid body (RIGU) restrains
 F25, F26, C64, C65, C66, C67, C68, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C29)=Sof(H29)=1-FVAR(1)
 Sof(C29')=Sof(H29')=FVAR(1)
 Sof(C30)=Sof(H30)=1-FVAR(2)
 Sof(C30')=Sof(H30')=FVAR(2)
 Sof(C31)=Sof(H31)=1-FVAR(3)
 Sof(C31')=Sof(H31')=FVAR(3)
 Sof(C28)=Sof(H28)=1-FVAR(4)
 Sof(C28')=Sof(H28')=FVAR(4)
 Sof(C27)=Sof(H27)=1-FVAR(5)
 Sof(C27')=Sof(H27')=FVAR(5)
 Sof(F22)=1-FVAR(6)
 Sof(F22')=FVAR(6)
 Sof(F23')=1-FVAR(7)
 Sof(F23)=FVAR(7)
 Sof(F24)=1-FVAR(8)
 Sof(F24')=FVAR(8)
 Sof(F5')=1-FVAR(9)
 Sof(F5)=FVAR(9)
 Sof(F6')=1-FVAR(10)
 Sof(F6)=FVAR(10)
 Sof(F4')=1-FVAR(11)
 Sof(F4)=FVAR(11)
 Sof(F15)=1-FVAR(12)
 Sof(F15')=FVAR(12)
 Sof(F14)=1-FVAR(13)
 Sof(F14')=FVAR(13)
 Sof(F17')=1-FVAR(14)
 Sof(F17)=FVAR(14)
 Sof(F18')=1-FVAR(15)
 Sof(F18)=FVAR(15)
 Sof(F16')=1-FVAR(16)
 Sof(F16)=FVAR(16)
 Sof(F12')=1-FVAR(17)
 Sof(F12)=FVAR(17)
 Sof(Au1A)=1-FVAR(18)
 Sof(Au1)=FVAR(18)
 Fixed Sof: Cl1(0.5) Cl1'(0.5) F25(0.5) F26(0.5) C64(0.5) C65(0.5) H65(0.5)
 C66(0.5) H66(0.5) C67(0.5) H67(0.5) C68(0.5) H68(0.5) C69(0.5) C70(0.5)
 H70A(0.5) H70B(0.5) H70C(0.5) C71(0.5) H71A(0.5) H71B(0.5) C72(0.5) H72A(0.5)
 H72B(0.5) C73(0.5) H73A(0.5) H73B(0.5) C74(0.5) H74A(0.5) H74B(0.5) C75(0.5)
 H75A(0.5) H75B(0.5) H75C(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B)
8.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C29'(H29'), C28'(H28'), C27'(H27'), C31'(H31'),
 C30'(H30'), C30(H30), C31(H31), C35(H35), C37(H37), C41(H41), C43(H43),
 C45(H45), C49(H49), C51(H51), C53(H53), C57(H57), C59(H59), C61(H61), C65(H65),
  C66(H66), C67(H67), C68(H68)
8.c Fitted hexagon refined as free rotating group:
 C5(C6,C7,C8,C11,C10), C29'(C28',C27',C26,C31',C30')
8.d Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C75(H75A,H75B,H75C)
;
_atom_sites_solution_hydrogens   mixed
_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 1.41677(13) 0.90798(12) 0.5391(4) 0.0274(6) Uani 0.487(15) 1 d D . P A 1
Au1A Au 1.41803(13) 0.91290(12) 0.5666(4) 0.0282(6) Uani 0.513(15) 1 d D . P A
2
Cl1 Cl 1.4017(3) 1.0505(2) 0.4247(3) 0.0435(10) Uani 0.5 1 d D . P A 2
Cl1' Cl 1.3963(2) 1.0637(2) 0.4740(3) 0.0433(10) Uani 0.5 1 d D . P A 2
P1 P 1.43841(12) 0.77459(10) 0.65363(12) 0.0372(4) Uani 1 1 d D . . . .
F1 F 1.1957(4) 0.4222(3) 1.0120(3) 0.0650(14) Uani 1 1 d . . . . .
F2 F 1.2677(4) 0.5210(4) 0.9090(3) 0.0758(17) Uani 1 1 d . . . . .
F3 F 1.1899(4) 0.5471(4) 1.0026(3) 0.0704(15) Uani 1 1 d . . . . .
F4 F 0.7837(7) 0.7005(5) 0.8124(7) 0.059(3) Uani 0.627(18) 1 d . . P B 1
F4' F 0.9016(18) 0.7321(11) 0.8653(13) 0.064(2) Uani 0.373(18) 1 d . . P B 2
F5 F 0.9164(15) 0.7592(9) 0.8244(12) 0.099(9) Uani 0.57(2) 1 d . . P B 2
F5' F 0.9760(12) 0.7706(7) 0.7520(9) 0.076(7) Uani 0.43(2) 1 d . . P B 3
F6 F 0.8825(8) 0.7481(4) 0.7112(5) 0.079(3) Uani 0.732(12) 1 d . . P B 1
F6' F 0.816(3) 0.7201(15) 0.769(2) 0.079(3) Uani 0.268(12) 1 d . . P B 2
F7 F 0.8580(5) 0.2261(3) 1.0993(3) 0.0778(17) Uani 1 1 d . . . . .
F8 F 0.8196(6) 0.1092(4) 1.0982(4) 0.099(2) Uani 1 1 d . . . . .
F9 F 0.9724(6) 0.1254(4) 1.1308(3) 0.093(2) Uani 1 1 d . . . . .
F10 F 1.0989(8) 0.0696(6) 0.8742(6) 0.141(3) Uani 1 1 d . U . C 1
F11 F 0.9519(8) 0.0485(5) 0.8632(6) 0.129(3) Uani 1 1 d . . . . .
F12 F 1.037(3) 0.1478(9) 0.7616(13) 0.133(10) Uani 0.68(6) 1 d . U P C 1
F12' F 0.957(8) 0.138(3) 0.765(3) 0.14(2) Uani 0.32(6) 1 d . U P C 2
F13 F 0.5744(4) 0.4549(5) 0.9199(4) 0.0865(19) Uani 1 1 d . . . . .
F14 F 0.4709(17) 0.5025(18) 0.8112(9) 0.093(14) Uani 0.49(3) 1 d . . P D 2
F14' F 0.5324(17) 0.5580(10) 0.8156(8) 0.081(7) Uani 0.51(3) 1 d . . P D 1
F15 F 0.4495(11) 0.4500(17) 0.8452(17) 0.068(9) Uani 0.39(3) 1 d . . P D 2
F15' F 0.4815(14) 0.3792(15) 0.8958(12) 0.122(9) Uani 0.61(3) 1 d D U P D 1
F16 F 0.6977(16) 0.308(2) 0.627(3) 0.116(8) Uani 0.77(8) 1 d . . P E 1
F16' F 0.697(4) 0.341(5) 0.599(3) 0.07(2) Uani 0.23(8) 1 d . . P E 2
F17 F 0.6232(12) 0.4261(6) 0.5569(5) 0.092(4) Uani 0.79(3) 1 d . . P E 1
F17' F 0.556(3) 0.411(2) 0.585(3) 0.073(10) Uani 0.21(3) 1 d . . P E 2
F18 F 0.5382(7) 0.3270(8) 0.6498(6) 0.093(4) Uani 0.89(2) 1 d . U P E 1
F18' F 0.589(5) 0.280(4) 0.684(4) 0.073(10) Uani 0.11(2) 1 d . U P E 2
F19 F 0.8958(4) 0.6330(3) 0.4606(3) 0.0736(16) Uani 1 1 d . . . . .
F20 F 1.0477(5) 0.6569(4) 0.4140(3) 0.091(2) Uani 1 1 d . . . . .
F21 F 0.9862(5) 0.7092(3) 0.4937(3) 0.0788(18) Uani 1 1 d . . . . .
F22 F 1.3321(19) 0.477(3) 0.571(2) 0.071(17) Uani 0.21(3) 1 d . . P F 2
F22' F 1.3094(5) 0.4140(9) 0.5862(6) 0.070(5) Uani 0.79(3) 1 d . . P F 1
F23 F 1.3489(4) 0.4988(5) 0.6346(6) 0.063(2) Uani 0.777(10) 1 d . . P F 1
F23' F 1.3298(15) 0.4464(19) 0.700(2) 0.063(2) Uani 0.223(10) 1 d . U P F 2
F24 F 1.2870(16) 0.3561(11) 0.670(4) 0.106(19) Uani 0.36(4) 1 d . . P F 2
F24' F 1.3108(8) 0.3751(10) 0.7214(8) 0.067(6) Uani 0.64(4) 1 d . . P F 1
F25 F 1.4844(11) 0.9972(7) 0.6538(8) 0.105(2) Uani 0.5 1 d D U P . .
F26 F 1.4533(12) 1.1584(8) 0.5562(7) 0.105(2) Uani 0.5 1 d D U P . .
C1 C 1.1874(8) 0.9461(5) 0.6488(7) 0.0687(15) Uani 1 1 d . U . . .
H1 H 1.2166 0.9018 0.6988 0.082 Uiso 1 1 calc R U . . .
C2 C 1.1273(8) 1.0138(5) 0.6490(7) 0.0757(15) Uani 1 1 d . U . . .
H2 H 1.1132 1.0152 0.7008 0.091 Uiso 1 1 calc R U . . .
C3 C 1.0880(8) 1.0786(6) 0.5754(7) 0.0768(16) Uani 1 1 d . U . . .
H3 H 1.0489 1.1244 0.5777 0.092 Uiso 1 1 calc R U . . .
C4 C 1.1030(8) 1.0794(5) 0.5010(7) 0.0723(16) Uani 1 1 d . U . . .
H4 H 1.0763 1.1255 0.4511 0.087 Uiso 1 1 calc R U . . .
C5 C 1.2603(7) 0.8760(3) 0.4111(4) 0.106(2) Uani 1 1 d G U . . .
H5 H 1.2984 0.8230 0.4337 0.127 Uiso 1 1 calc R U . G 1
C6 C 1.2312(8) 0.9156(4) 0.3268(4) 0.112(2) Uani 1 1 d G U . H 1
H6 H 1.2494 0.8896 0.2917 0.135 Uiso 1 1 calc R U . H 1
C7 C 1.1754(8) 0.9932(4) 0.2938(3) 0.113(2) Uani 1 1 d G U . H 1
H7 H 1.1555 1.0202 0.2362 0.136 Uiso 1 1 calc R U . H 1
C8 C 1.1487(7) 1.0312(3) 0.3452(4) 0.109(2) Uani 1 1 d G U . H 1
H8 H 1.1106 1.0843 0.3227 0.131 Uiso 1 1 calc R U . H 1
C11 C 1.1779(8) 0.9917(4) 0.4296(4) 0.102(2) Uani 1 1 d G U . H .
C10 C 1.2336(8) 0.9141(4) 0.4625(3) 0.100(2) Uani 1 1 d G U . H .
C9 C 1.2586(4) 0.8839(4) 0.5516(4) 0.0301(15) Uani 1 1 d D . . . .
C12 C 1.1581(7) 1.0117(5) 0.4977(6) 0.0647(15) Uani 1 1 d . U . . .
C13 C 1.2015(7) 0.9475(5) 0.5725(6) 0.0618(15) Uani 1 1 d . U . . .
C14 C 1.2374(5) 0.7908(4) 0.6083(4) 0.0285(14) Uani 1 1 d . . . . .
C15 C 1.1368(6) 0.7637(4) 0.6075(5) 0.0409(17) Uani 1 1 d . . . . .
H15 H 1.0835 0.8015 0.5723 0.049 Uiso 1 1 calc R U . . .
C16 C 1.1181(5) 0.6779(4) 0.6613(4) 0.0353(16) Uani 1 1 d . . . . .
H16 H 1.0495 0.6588 0.6625 0.042 Uiso 1 1 calc R U . . .
C17 C 1.1890(6) 0.6226(4) 0.7098(4) 0.0375(16) Uani 1 1 d . . . . .
H17 H 1.1721 0.5649 0.7435 0.045 Uiso 1 1 calc R U . . .
C18 C 1.2890(5) 0.6490(4) 0.7116(5) 0.0411(17) Uani 1 1 d . . . . .
H18 H 1.3405 0.6100 0.7480 0.049 Uiso 1 1 calc R U . . .
C19 C 1.3135(5) 0.7335(4) 0.6594(4) 0.0336(15) Uani 1 1 d . . . . .
C20 C 1.5306(5) 0.7153(4) 0.6230(4) 0.0381(17) Uani 1 1 d . . . . .
C21 C 1.6373(6) 0.7198(5) 0.6341(5) 0.049(2) Uani 1 1 d . . . . .
H21 H 1.6616 0.7528 0.6600 0.059 Uiso 1 1 calc R U . . .
C22 C 1.7073(6) 0.6756(6) 0.6072(6) 0.058(2) Uani 1 1 d . . . . .
H22 H 1.7800 0.6788 0.6140 0.070 Uiso 1 1 calc R U . . .
C23 C 1.6721(6) 0.6270(6) 0.5704(5) 0.054(2) Uani 1 1 d . . . . .
H23 H 1.7204 0.5979 0.5507 0.064 Uiso 1 1 calc R U . . .
C24 C 1.5661(6) 0.6208(5) 0.5625(6) 0.058(2) Uani 1 1 d . . . . .
H24 H 1.5416 0.5844 0.5405 0.070 Uiso 1 1 calc R U . . .
C25 C 1.4964(6) 0.6663(5) 0.5859(6) 0.050(2) Uani 1 1 d . . . . .
H25 H 1.4239 0.6644 0.5767 0.060 Uiso 1 1 calc R U . . .
C27 C 1.438(2) 0.8254(18) 0.7847(14) 0.099(9) Uani 0.49(2) 1 d . . P I 2
H27 H 1.3977 0.8750 0.7494 0.119 Uiso 0.49(2) 1 calc R U P I 2
C28 C 1.456(3) 0.812(2) 0.8670(18) 0.099(9) Uani 0.39(2) 1 d . . P I 2
H28 H 1.4308 0.8524 0.8854 0.119 Uiso 0.39(2) 1 calc R U P I 2
C29 C 1.512(3) 0.738(4) 0.922(3) 0.094(17) Uani 0.51(8) 1 d . . P I 2
H29 H 1.5249 0.7286 0.9781 0.112 Uiso 0.51(8) 1 calc R U P I 2
C29' C 1.5286(12) 0.7733(11) 0.8982(6) 0.076(10) Uani 0.49(8) 1 d G U P I 1
H29' H 1.5471 0.7741 0.9493 0.091 Uiso 0.49(8) 1 calc R U P I 1
C28' C 1.5917(9) 0.8113(8) 0.8282(7) 0.085(7) Uani 0.61(2) 1 d G U P I 1
H28' H 1.6532 0.8380 0.8315 0.102 Uiso 0.61(2) 1 calc R U P I 1
C27' C 1.5647(6) 0.8101(6) 0.7533(6) 0.055(5) Uani 0.51(2) 1 d G . P I 1
H27' H 1.6078 0.8361 0.7055 0.066 Uiso 0.51(2) 1 calc R U P I 1
C26 C 1.4746(5) 0.7710(4) 0.7485(4) 0.049(2) Uani 1 1 d G . . . .
C31' C 1.4115(6) 0.7330(7) 0.8185(6) 0.053(6) Uani 0.48(2) 1 d G . P I 1
H31' H 1.3500 0.7063 0.8152 0.063 Uiso 0.48(2) 1 calc R U P I 1
C30' C 1.4385(11) 0.7342(10) 0.8934(5) 0.063(9) Uani 0.43(3) 1 d G . P I 1
H30' H 1.3954 0.7082 0.9412 0.076 Uiso 0.43(3) 1 calc R U P I 1
C30 C 1.5466(16) 0.684(2) 0.9000(13) 0.104(11) Uani 0.57(3) 1 d . . P I 2
H30 H 1.5847 0.6345 0.9391 0.124 Uiso 0.57(3) 1 calc R U P I 2
C31 C 1.5296(14) 0.6943(13) 0.8191(11) 0.068(6) Uani 0.52(2) 1 d . . P I 2
H31 H 1.5546 0.6498 0.8065 0.082 Uiso 0.52(2) 1 calc R U P I 2
C32 C 0.9598(5) 0.4838(4) 0.8297(4) 0.0303(14) Uani 1 1 d . . . . .
C33 C 1.0469(5) 0.4657(4) 0.8829(4) 0.0306(14) Uani 1 1 d . . . . .
H33 H 1.081(6) 0.415(5) 0.896(4) 0.04(2) Uiso 1 1 d . . . . .
C34 C 1.0833(5) 0.5237(4) 0.9078(4) 0.0355(15) Uani 1 1 d . . . . .
C35 C 1.0352(6) 0.6038(5) 0.8806(5) 0.0436(18) Uani 1 1 d . . . . .
H35 H 1.0613 0.6442 0.8967 0.052 Uiso 1 1 calc R U . . .
C36 C 0.9488(6) 0.6228(4) 0.8298(5) 0.0409(17) Uani 1 1 d . . . . .
C37 C 0.9129(5) 0.5648(4) 0.8032(4) 0.0361(16) Uani 1 1 d . . . . .
H37 H 0.8548 0.5810 0.7659 0.043 Uiso 1 1 calc R U . . .
C38 C 1.1826(6) 0.5047(5) 0.9579(5) 0.0438(18) Uani 1 1 d . . . . .
C39 C 0.8938(9) 0.7086(5) 0.7972(6) 0.064(2) Uani 1 1 d . . . . .
C40 C 0.9495(5) 0.3215(4) 0.8501(4) 0.0304(14) Uani 1 1 d . . . . .
C41 C 0.9224(5) 0.2881(4) 0.9347(4) 0.0362(16) Uani 1 1 d . . . . .
H41 H 0.9024 0.3262 0.9572 0.043 Uiso 1 1 calc R U . . .
C42 C 0.9237(6) 0.1995(4) 0.9880(5) 0.0460(19) Uani 1 1 d . . . . .
C43 C 0.9530(7) 0.1433(4) 0.9571(5) 0.051(2) Uani 1 1 d . . . . .
H43 H 0.9549 0.0836 0.9925 0.062 Uiso 1 1 calc R U . . .
C44 C 0.9798(7) 0.1754(4) 0.8727(5) 0.0479(19) Uani 1 1 d . . . . .
C45 C 0.9774(6) 0.2621(4) 0.8204(5) 0.0390(16) Uani 1 1 d . . . . .
H45 H 0.9951 0.2819 0.7629 0.047 Uiso 1 1 calc R U . . .
C46 C 0.8932(8) 0.1666(5) 1.0772(6) 0.062(2) Uani 1 1 d . . . . .
C47 C 1.0092(11) 0.1141(6) 0.8365(8) 0.083(3) Uani 1 1 d . U . . .
C48 C 0.8035(5) 0.4273(4) 0.7663(4) 0.0305(15) Uani 1 1 d . . . . .
C49 C 0.7265(5) 0.4455(4) 0.8121(4) 0.0350(15) Uani 1 1 d . . . . .
H49 H 0.7463 0.4649 0.8517 0.042 Uiso 1 1 calc R U . . .
C50 C 0.6207(5) 0.4360(5) 0.8013(5) 0.0463(19) Uani 1 1 d . . . . .
C51 C 0.5869(6) 0.4084(5) 0.7437(5) 0.049(2) Uani 1 1 d . . . . .
H51 H 0.5151 0.4021 0.7363 0.059 Uiso 1 1 calc R U . . .
C52 C 0.6627(5) 0.3906(5) 0.6981(5) 0.0402(17) Uani 1 1 d . . . . .
C53 C 0.7678(5) 0.3998(4) 0.7089(5) 0.0367(16) Uani 1 1 d . . . . .
H53 H 0.8174 0.3870 0.6759 0.044 Uiso 1 1 calc R U . . .
C54 C 0.5405(6) 0.4556(8) 0.8521(6) 0.079(4) Uani 1 1 d D U . . .
C55 C 0.6296(7) 0.3602(7) 0.6359(7) 0.061(2) Uani 1 1 d . U . . .
C56 C 1.0005(5) 0.4575(4) 0.7030(4) 0.0284(14) Uani 1 1 d . . . . .
C57 C 0.9658(5) 0.5247(4) 0.6269(4) 0.0298(14) Uani 1 1 d . . . . .
H57 H 0.8950 0.5442 0.6216 0.036 Uiso 1 1 calc R U . . .
C58 C 1.0318(5) 0.5639(4) 0.5584(4) 0.0300(14) Uani 1 1 d . . . . .
C59 C 1.1353(5) 0.5358(4) 0.5635(4) 0.0352(15) Uani 1 1 d . . . . .
H59 H 1.1810 0.5626 0.5176 0.042 Uiso 1 1 calc R U . . .
C60 C 1.1699(5) 0.4679(4) 0.6373(4) 0.0321(15) Uani 1 1 d . . . . .
C61 C 1.1044(5) 0.4301(4) 0.7056(4) 0.0292(14) Uani 1 1 d . . . . .
H61 H 1.1311 0.3841 0.7557 0.035 Uiso 1 1 calc R U . . .
C62 C 0.9928(6) 0.6408(4) 0.4819(4) 0.0394(17) Uani 1 1 d . . . . .
C63 C 1.2823(6) 0.4383(5) 0.6443(5) 0.0450(19) Uani 1 1 d . U . . .
C64 C 1.4345(10) 1.0447(8) 0.6833(9) 0.105(2) Uani 0.5 1 d D U P . .
C65 C 1.4038(18) 1.0109(10) 0.7658(10) 0.105(2) Uani 0.5 1 d D U P . .
H65 H 1.4229 0.9541 0.8050 0.126 Uiso 0.5 1 calc R U P . .
C66 C 1.3447(18) 1.0630(10) 0.7881(11) 0.105(2) Uani 0.5 1 d D U P . .
H66 H 1.3107 1.0383 0.8408 0.126 Uiso 0.5 1 calc R U P . .
C67 C 1.3313(19) 1.1489(11) 0.7391(11) 0.105(2) Uani 0.5 1 d D U P . .
H67 H 1.3030 1.1853 0.7612 0.126 Uiso 0.5 1 calc R U P . .
C68 C 1.3609(17) 1.1803(11) 0.6562(11) 0.105(2) Uani 0.5 1 d D U P . .
H68 H 1.3384 1.2357 0.6157 0.126 Uiso 0.5 1 calc R U P . .
C69 C 1.4228(17) 1.1297(9) 0.6345(9) 0.105(2) Uani 0.5 1 d D U P . .
C70 C 1.649(3) 1.177(2) 0.898(2) 0.148(6) Uani 0.5 1 d . . P . .
H70A H 1.6941 1.1847 0.8513 0.221 Uiso 0.5 1 calc R U P . .
H70B H 1.6770 1.2065 0.9287 0.221 Uiso 0.5 1 calc R U P . .
H70C H 1.5787 1.2011 0.8769 0.221 Uiso 0.5 1 calc R U P . .
C71 C 1.643(3) 1.095(2) 0.950(2) 0.148(6) Uani 0.5 1 d . . P . .
H71A H 1.5683 1.0838 0.9643 0.177 Uiso 0.5 1 calc R U P . .
H71B H 1.6791 1.0846 1.0028 0.177 Uiso 0.5 1 calc R U P . .
C72 C 1.686(3) 1.0214(18) 0.925(2) 0.148(6) Uani 0.5 1 d D . P . .
H72A H 1.6376 1.0247 0.8811 0.177 Uiso 0.5 1 calc R U P . .
H72B H 1.7529 1.0429 0.8965 0.177 Uiso 0.5 1 calc R U P . .
C73 C 1.709(3) 0.9248(17) 0.980(2) 0.148(6) Uani 0.5 1 d D . P . .
H73A H 1.7373 0.9222 1.0323 0.177 Uiso 0.5 1 calc R U P . .
H73B H 1.6379 0.9023 0.9944 0.177 Uiso 0.5 1 calc R U P . .
C74 C 1.768(3) 0.855(2) 0.972(2) 0.148(6) Uani 0.5 1 d D . P . .
H74A H 1.7467 0.8555 0.9182 0.177 Uiso 0.5 1 calc R U P . .
H74B H 1.8427 0.8678 0.9671 0.177 Uiso 0.5 1 calc R U P . .
C75 C 1.758(3) 0.771(2) 1.036(2) 0.148(6) Uani 0.5 1 d . . P . .
H75A H 1.7536 0.7312 1.0114 0.221 Uiso 0.5 1 calc R U P . .
H75B H 1.6948 0.7678 1.0685 0.221 Uiso 0.5 1 calc R U P . .
H75C H 1.8190 0.7544 1.0739 0.221 Uiso 0.5 1 calc R U P . .
B1 B 0.9275(5) 0.4225(4) 0.7882(5) 0.0284(16) Uani 1 1 d . . . . .


_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 Cl1 2.418(4) . ?
Au1 Cl1' 2.457(4) 2_876 ?
Au1 P1 2.323(3) . ?
Au1 C9 2.080(6) . ?
Au1A Cl1 2.450(4) 2_876 ?
Au1A Cl1' 2.418(4) . ?
Au1A P1 2.225(2) . ?
Au1A C9 2.175(6) . ?
Cl1 Au1A 2.450(4) 2_876 ?
Cl1' Au1A 2.480(4) 2_876 ?
P1 C19 1.766(6) . ?
P1 C20 1.786(7) . ?
P1 C26 1.730(7) . ?
F1 C38 1.337(9) . ?
F2 C38 1.348(8) . ?
F3 C38 1.319(9) . ?
F4 C39 1.438(14) . ?
F4' F5 0.70(2) . ?
F4' C39 1.45(2) . ?
F5 C39 1.231(15) . ?
F5' C39 1.494(17) . ?
F6 C39 1.376(13) . ?
F6' C39 1.09(3) . ?
F7 C46 1.337(10) . ?
F8 C46 1.333(10) . ?
F9 C46 1.345(11) . ?
F10 C47 1.365(15) . ?
F11 C47 1.289(13) . ?
F12 C47 1.246(17) . ?
F12' C47 1.33(4) . ?
F13 C54 1.284(11) . ?
F14 F15 0.90(4) . ?
F14 C54 1.194(14) . ?
F14' C54 1.61(2) . ?
F15 C54 1.188(17) . ?
F15' C54 1.452(15) . ?
F16 C55 1.31(2) . ?
F16' C55 1.21(5) . ?
F17 C55 1.363(13) . ?
F17' C55 1.32(3) . ?
F18 C55 1.301(10) . ?
F18' C55 1.40(6) . ?
F19 C62 1.334(9) . ?
F20 C62 1.317(8) . ?
F21 C62 1.311(8) . ?
F22 C63 1.34(3) . ?
F22' C63 1.326(10) . ?
F23 C63 1.339(10) . ?
F23' C63 1.24(3) . ?
F24 C63 1.30(2) . ?
F24' C63 1.364(12) . ?
F25 C64 1.316(12) . ?
F26 C69 1.313(12) . ?
C1 H1 0.9500 . ?
C1 C2 1.395(12) . ?
C1 C13 1.360(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.332(15) . ?
C4 H4 0.9500 . ?
C4 C12 1.386(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C11 1.3900 . ?
C11 C10 1.3900 . ?
C11 C12 1.425(12) . ?
C10 C9 1.463(8) . ?
C9 C13 1.494(10) . ?
C9 C14 1.521(7) . ?
C12 C13 1.404(13) . ?
C14 C15 1.395(9) . ?
C14 C19 1.384(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.308(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(9) . ?
C20 C21 1.395(10) . ?
C20 C25 1.386(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(11) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.40(3) . ?
C27 C26 1.44(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.41(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.25(4) . ?
C29' H29' 0.9500 . ?
C29' C28' 1.3900 . ?
C29' C30' 1.3900 . ?
C28' H28' 0.9500 . ?
C28' C27' 1.3900 . ?
C27' H27' 0.9500 . ?
C27' C26 1.3900 . ?
C26 C31' 1.3900 . ?
C26 C31 1.522(19) . ?
C31' H31' 0.9500 . ?
C31' C30' 1.3900 . ?
C30' H30' 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.39(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(9) . ?
C32 C37 1.396(9) . ?
C32 B1 1.623(10) . ?
C33 H33 0.90(7) . ?
C33 C34 1.380(10) . ?
C34 C35 1.387(10) . ?
C34 C38 1.501(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(11) . ?
C36 C37 1.397(10) . ?
C36 C39 1.500(11) . ?
C37 H37 0.9500 . ?
C40 C41 1.396(10) . ?
C40 C45 1.402(10) . ?
C40 B1 1.630(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.413(9) . ?
C42 C43 1.371(11) . ?
C42 C46 1.480(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(11) . ?
C44 C45 1.383(9) . ?
C44 C47 1.520(12) . ?
C45 H45 0.9500 . ?
C48 C49 1.394(9) . ?
C48 C53 1.401(10) . ?
C48 B1 1.632(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.400(10) . ?
C50 C51 1.397(12) . ?
C50 C54 1.494(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(11) . ?
C52 C53 1.390(9) . ?
C52 C55 1.501(12) . ?
C53 H53 0.9500 . ?
C56 C57 1.401(9) . ?
C56 C61 1.395(8) . ?
C56 B1 1.655(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.396(9) . ?
C58 C59 1.389(9) . ?
C58 C62 1.496(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.382(9) . ?
C60 C61 1.390(9) . ?
C60 C63 1.501(9) . ?
C61 H61 0.9500 . ?
C64 C65 1.375(11) . ?
C64 C69 1.351(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.357(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.367(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.352(11) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C71 1.33(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.62(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.546(19) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.485(19) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.42(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 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
Cl1 Au1 Cl1' 83.04(13) . 2_876 ?
P1 Au1 Cl1 176.1(3) . . ?
P1 Au1 Cl1' 94.40(12) . 2_876 ?
C9 Au1 Cl1 97.3(2) . . ?
C9 Au1 Cl1' 179.3(5) . 2_876 ?
C9 Au1 P1 85.27(18) . . ?
Cl1' Au1A Cl1 83.18(13) . 2_876 ?
P1 Au1A Cl1 96.47(13) . 2_876 ?
P1 Au1A Cl1' 179.1(4) . . ?
C9 Au1A Cl1 176.9(4) . 2_876 ?
C9 Au1A Cl1' 94.88(19) . . ?
C9 Au1A P1 85.51(17) . . ?
Au1A Cl1' Au1A 96.26(12) . 2_876 ?
C19 P1 Au1 101.1(2) . . ?
C19 P1 Au1A 104.7(2) . . ?
C19 P1 C20 109.1(3) . . ?
C20 P1 Au1 106.5(3) . . ?
C20 P1 Au1A 116.3(3) . . ?
C26 P1 Au1 117.5(3) . . ?
C26 P1 Au1A 104.6(3) . . ?
C26 P1 C19 111.3(3) . . ?
C26 P1 C20 110.6(3) . . ?
F5 F4' C39 58(2) . . ?
F4' F5 C39 93(3) . . ?
F15 F14 C54 67.5(17) . . ?
F14 F15 C54 68.2(15) . . ?
C2 C1 H1 122.1 . . ?
C13 C1 H1 122.1 . . ?
C13 C1 C2 115.9(9) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(11) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(9) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C12 118.9(9) . . ?
C12 C4 H4 120.6 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C10 120.0 . . ?
C10 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C11 C8 C7 120.0 . . ?
C11 C8 H8 120.0 . . ?
C8 C11 C10 120.0 . . ?
C8 C11 C12 133.2(6) . . ?
C10 C11 C12 106.7(5) . . ?
C5 C10 C9 128.3(5) . . ?
C11 C10 C5 120.0 . . ?
C11 C10 C9 111.7(5) . . ?
C10 C9 Au1 97.9(5) . . ?
C10 C9 Au1A 110.3(5) . . ?
C10 C9 C13 103.0(6) . . ?
C10 C9 C14 115.6(6) . . ?
C13 C9 Au1 109.9(5) . . ?
C13 C9 Au1A 99.5(5) . . ?
C13 C9 C14 115.9(6) . . ?
C14 C9 Au1 112.7(4) . . ?
C14 C9 Au1A 111.2(4) . . ?
C4 C12 C11 131.1(9) . . ?
C4 C12 C13 118.5(10) . . ?
C13 C12 C11 110.4(7) . . ?
C1 C13 C9 128.9(8) . . ?
C1 C13 C12 123.2(8) . . ?
C12 C13 C9 107.9(8) . . ?
C15 C14 C9 117.6(5) . . ?
C19 C14 C9 122.5(5) . . ?
C19 C14 C15 119.9(5) . . ?
C14 C15 H15 121.5 . . ?
C14 C15 C16 116.9(6) . . ?
C16 C15 H15 121.5 . . ?
C15 C16 H16 117.9 . . ?
C17 C16 C15 124.1(6) . . ?
C17 C16 H16 117.9 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(6) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(6) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 P1 115.8(4) . . ?
C14 C19 C18 120.0(6) . . ?
C18 C19 P1 124.2(5) . . ?
C21 C20 P1 120.5(6) . . ?
C25 C20 P1 119.9(5) . . ?
C25 C20 C21 119.6(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(8) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(8) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(8) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(9) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.3(7) . . ?
C24 C25 H25 119.8 . . ?
C28 C27 H27 116.9 . . ?
C28 C27 C26 126(2) . . ?
C26 C27 H27 116.9 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 119(3) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122(3) . . ?
C30 C29 H29 118.8 . . ?
C28' C29' H29' 120.0 . . ?
C28' C29' C30' 120.0 . . ?
C30' C29' H29' 120.0 . . ?
C29' C28' H28' 120.0 . . ?
C27' C28' C29' 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C28' C27' H27' 120.0 . . ?
C26 C27' C28' 120.0 . . ?
C26 C27' H27' 120.0 . . ?
C27 C26 P1 128.1(10) . . ?
C27 C26 C31 106.2(13) . . ?
C27' C26 P1 119.5(5) . . ?
C31' C26 P1 120.4(5) . . ?
C31' C26 C27' 120.0 . . ?
C31 C26 P1 123.9(9) . . ?
C26 C31' H31' 120.0 . . ?
C26 C31' C30' 120.0 . . ?
C30' C31' H31' 120.0 . . ?
C29' C30' H30' 120.0 . . ?
C31' C30' C29' 120.0 . . ?
C31' C30' H30' 120.0 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 121(3) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 117.1 . . ?
C30 C31 C26 126(2) . . ?
C30 C31 H31 117.1 . . ?
C33 C32 B1 122.6(6) . . ?
C37 C32 C33 115.3(6) . . ?
C37 C32 B1 121.2(6) . . ?
C32 C33 H33 116(5) . . ?
C34 C33 C32 122.4(6) . . ?
C34 C33 H33 122(5) . . ?
C33 C34 C35 121.1(7) . . ?
C33 C34 C38 120.3(7) . . ?
C35 C34 C38 118.3(7) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 C34 117.9(7) . . ?
C36 C35 H35 121.0 . . ?
C35 C36 C37 121.1(6) . . ?
C35 C36 C39 120.7(8) . . ?
C37 C36 C39 118.1(8) . . ?
C32 C37 C36 122.1(7) . . ?
C32 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
F1 C38 F2 103.8(7) . . ?
F1 C38 C34 112.6(6) . . ?
F2 C38 C34 112.1(6) . . ?
F3 C38 F1 106.2(6) . . ?
F3 C38 F2 107.4(6) . . ?
F3 C38 C34 114.0(7) . . ?
F4 C39 C36 111.1(8) . . ?
F4' C39 C36 104.7(10) . . ?
F5 C39 F4' 28.7(11) . . ?
F5 C39 C36 120.6(10) . . ?
F5' C39 C36 104.6(9) . . ?
F6 C39 F4 94.1(9) . . ?
F6 C39 C36 112.9(8) . . ?
F6' C39 F4' 113(2) . . ?
F6' C39 F5 113.8(17) . . ?
F6' C39 C36 121.5(15) . . ?
C41 C40 C45 116.3(6) . . ?
C41 C40 B1 119.7(6) . . ?
C45 C40 B1 122.9(6) . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(7) . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C46 120.6(7) . . ?
C43 C42 C41 119.9(7) . . ?
C43 C42 C46 119.5(7) . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(6) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 C47 119.6(7) . . ?
C45 C44 C43 121.2(7) . . ?
C45 C44 C47 119.1(7) . . ?
C40 C45 H45 119.2 . . ?
C44 C45 C40 121.6(7) . . ?
C44 C45 H45 119.2 . . ?
F7 C46 F9 105.0(8) . . ?
F7 C46 C42 114.8(6) . . ?
F8 C46 F7 106.5(8) . . ?
F8 C46 F9 104.4(7) . . ?
F8 C46 C42 112.4(8) . . ?
F9 C46 C42 112.9(8) . . ?
F10 C47 C44 109.3(10) . . ?
F11 C47 F10 95.5(9) . . ?
F11 C47 F12' 84(4) . . ?
F11 C47 C44 113.5(10) . . ?
F12 C47 F10 100(2) . . ?
F12 C47 F11 119.1(18) . . ?
F12 C47 C44 115.6(10) . . ?
F12' C47 C44 109(2) . . ?
C49 C48 C53 115.6(6) . . ?
C49 C48 B1 122.6(6) . . ?
C53 C48 B1 121.0(6) . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.6(7) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 C54 120.1(8) . . ?
C51 C50 C49 121.7(7) . . ?
C51 C50 C54 118.2(7) . . ?
C50 C51 H51 121.6 . . ?
C52 C51 C50 116.8(7) . . ?
C52 C51 H51 121.6 . . ?
C51 C52 C53 121.5(7) . . ?
C51 C52 C55 118.5(7) . . ?
C53 C52 C55 120.0(7) . . ?
C48 C53 H53 118.7 . . ?
C52 C53 C48 122.6(7) . . ?
C52 C53 H53 118.7 . . ?
F13 C54 F14' 85.7(11) . . ?
F13 C54 F15' 94.1(9) . . ?
F13 C54 C50 115.4(7) . . ?
F14 C54 F13 122.6(14) . . ?
F14 C54 C50 114.0(10) . . ?
F15 C54 F13 118.3(13) . . ?
F15 C54 F14 44.3(19) . . ?
F15 C54 C50 123.5(14) . . ?
F15' C54 F14' 142.6(13) . . ?
F15' C54 C50 106.7(10) . . ?
C50 C54 F14' 107.0(8) . . ?
F16 C55 F17 103(2) . . ?
F16 C55 C52 113.5(12) . . ?
F16' C55 F17' 112(4) . . ?
F16' C55 F18' 100(4) . . ?
F16' C55 C52 118(2) . . ?
F17 C55 C52 110.7(8) . . ?
F17' C55 F18' 110(3) . . ?
F17' C55 C52 111.2(16) . . ?
F18 C55 F16 109.3(16) . . ?
F18 C55 F17 105.3(11) . . ?
F18 C55 C52 114.5(8) . . ?
F18' C55 C52 105(3) . . ?
C57 C56 B1 121.5(5) . . ?
C61 C56 C57 116.0(6) . . ?
C61 C56 B1 121.9(5) . . ?
C56 C57 H57 118.9 . . ?
C58 C57 C56 122.3(6) . . ?
C58 C57 H57 118.9 . . ?
C57 C58 C62 119.6(6) . . ?
C59 C58 C57 120.3(6) . . ?
C59 C58 C62 119.9(6) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 C58 118.2(6) . . ?
C60 C59 H59 120.9 . . ?
C59 C60 C61 121.2(6) . . ?
C59 C60 C63 118.7(6) . . ?
C61 C60 C63 120.0(6) . . ?
C56 C61 H61 119.0 . . ?
C60 C61 C56 122.0(6) . . ?
C60 C61 H61 119.0 . . ?
F19 C62 C58 112.5(6) . . ?
F20 C62 F19 104.4(6) . . ?
F20 C62 C58 113.9(6) . . ?
F21 C62 F19 103.7(6) . . ?
F21 C62 F20 109.2(6) . . ?
F21 C62 C58 112.3(6) . . ?
F22 C63 C60 112.1(13) . . ?
F22' C63 F23 104.6(9) . . ?
F22' C63 F24' 108.9(11) . . ?
F22' C63 C60 112.7(7) . . ?
F23 C63 F24' 101.8(11) . . ?
F23 C63 C60 113.4(6) . . ?
F23' C63 F22 110(3) . . ?
F23' C63 F24 103(3) . . ?
F23' C63 C60 112.6(12) . . ?
F24 C63 F22 110(3) . . ?
F24 C63 C60 108.9(10) . . ?
F24' C63 C60 114.4(6) . . ?
F25 C64 C65 121.0(12) . . ?
F25 C64 C69 119.5(11) . . ?
C69 C64 C65 119.1(11) . . ?
C64 C65 H65 121.8 . . ?
C66 C65 C64 116.4(12) . . ?
C66 C65 H65 121.8 . . ?
C65 C66 H66 118.1 . . ?
C65 C66 C67 123.8(13) . . ?
C67 C66 H66 118.1 . . ?
C66 C67 H67 121.5 . . ?
C66 C67 C68 116.9(12) . . ?
C68 C67 H67 121.5 . . ?
C67 C68 H68 121.1 . . ?
C69 C68 C67 117.8(12) . . ?
C69 C68 H68 121.1 . . ?
F26 C69 C64 116.5(11) . . ?
F26 C69 C68 119.1(12) . . ?
C64 C69 C68 122.5(11) . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
C70 C71 H71A 106.7 . . ?
C70 C71 H71B 106.7 . . ?
C70 C71 C72 122(4) . . ?
H71A C71 H71B 106.6 . . ?
C72 C71 H71A 106.7 . . ?
C72 C71 H71B 106.7 . . ?
C71 C72 H72A 104.5 . . ?
C71 C72 H72B 104.5 . . ?
H72A C72 H72B 105.6 . . ?
C73 C72 C71 131(3) . . ?
C73 C72 H72A 104.5 . . ?
C73 C72 H72B 104.5 . . ?
C72 C73 H73A 102.8 . . ?
C72 C73 H73B 102.8 . . ?
H73A C73 H73B 105.0 . . ?
C74 C73 C72 137(3) . . ?
C74 C73 H73A 102.8 . . ?
C74 C73 H73B 102.8 . . ?
C73 C74 H74A 107.8 . . ?
C73 C74 H74B 107.8 . . ?
H74A C74 H74B 107.1 . . ?
C75 C74 C73 118(3) . . ?
C75 C74 H74A 107.8 . . ?
C75 C74 H74B 107.8 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C32 B1 C40 113.3(5) . . ?
C32 B1 C48 114.3(5) . . ?
C32 B1 C56 101.9(5) . . ?
C40 B1 C48 102.7(5) . . ?
C40 B1 C56 112.6(5) . . ?
C48 B1 C56 112.4(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 C19 C14 -9.5(6) . . . . ?
Au1 P1 C19 C18 170.8(6) . . . . ?
Au1 P1 C20 C21 87.9(6) . . . . ?
Au1 P1 C20 C25 -90.4(6) . . . . ?
Au1 P1 C26 C27 40.8(17) . . . . ?
Au1 P1 C26 C27' -56.2(6) . . . . ?
Au1 P1 C26 C31' 120.6(6) . . . . ?
Au1 P1 C26 C31 -156.6(9) . . . . ?
Au1 C9 C13 C1 -84.3(10) . . . . ?
Au1 C9 C13 C12 98.0(7) . . . . ?
Au1 C9 C14 C15 -166.9(6) . . . . ?
Au1 C9 C14 C19 12.9(9) . . . . ?
Au1A P1 C19 C14 3.7(6) . . . . ?
Au1A P1 C19 C18 -176.0(6) . . . . ?
Au1A P1 C20 C21 78.2(6) . . . . ?
Au1A P1 C20 C25 -100.1(6) . . . . ?
Au1A P1 C26 C27 37.4(17) . . . . ?
Au1A P1 C26 C27' -59.6(6) . . . . ?
Au1A P1 C26 C31' 117.2(6) . . . . ?
Au1A P1 C26 C31 -159.9(9) . . . . ?
Au1A C9 C13 C1 -74.3(10) . . . . ?
Au1A C9 C13 C12 108.0(7) . . . . ?
Au1A C9 C14 C15 177.8(6) . . . . ?
Au1A C9 C14 C19 -2.3(9) . . . . ?
P1 C20 C21 C22 -177.7(6) . . . . ?
P1 C20 C25 C24 -179.9(6) . . . . ?
P1 C26 C31' C30' -176.8(7) . . . . ?
P1 C26 C31 C30 -170.1(16) . . . . ?
F4' F5 C39 F4 62(3) . . . . ?
F4' F5 C39 F5' -153(3) . . . . ?
F4' F5 C39 F6 162(3) . . . . ?
F4' F5 C39 F6' 96(4) . . . . ?
F4' F5 C39 C36 -62(3) . . . . ?
F5 F4' C39 F4 -120(3) . . . . ?
F5 F4' C39 F5' 23(3) . . . . ?
F5 F4' C39 F6 -26(4) . . . . ?
F5 F4' C39 F6' -97(4) . . . . ?
F5 F4' C39 C36 128(3) . . . . ?
F14 F15 C54 F13 109(2) . . . . ?
F14 F15 C54 F14' 21.9(18) . . . . ?
F14 F15 C54 F15' -178(2) . . . . ?
F14 F15 C54 C50 -91(2) . . . . ?
F15 F14 C54 F13 -99(2) . . . . ?
F15 F14 C54 F14' -152(2) . . . . ?
F15 F14 C54 F15' 2(2) . . . . ?
F15 F14 C54 C50 114(2) . . . . ?
F25 C64 C65 C66 -174.2(15) . . . . ?
F25 C64 C69 F26 7(2) . . . . ?
F25 C64 C69 C68 170.8(17) . . . . ?
C1 C2 C3 C4 1.6(17) . . . . ?
C2 C1 C13 C9 -178.1(9) . . . . ?
C2 C1 C13 C12 -0.7(14) . . . . ?
C2 C3 C4 C12 1.4(16) . . . . ?
C3 C4 C12 C11 173.7(10) . . . . ?
C3 C4 C12 C13 -3.8(14) . . . . ?
C4 C12 C13 C1 3.6(14) . . . . ?
C4 C12 C13 C9 -178.5(8) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C10 C9 Au1 72.0(7) . . . . ?
C5 C10 C9 Au1A 79.3(7) . . . . ?
C5 C10 C9 C13 -175.3(6) . . . . ?
C5 C10 C9 C14 -47.9(9) . . . . ?
C6 C5 C10 C11 0.0 . . . . ?
C6 C5 C10 C9 -178.6(9) . . . . ?
C6 C7 C8 C11 0.0 . . . . ?
C7 C8 C11 C10 0.0 . . . . ?
C7 C8 C11 C12 -176.2(10) . . . . ?
C8 C11 C10 C5 0.0 . . . . ?
C8 C11 C10 C9 178.8(7) . . . . ?
C8 C11 C12 C4 -0.9(16) . . . . ?
C8 C11 C12 C13 176.8(7) . . . . ?
C11 C10 C9 Au1 -106.7(5) . . . . ?
C11 C10 C9 Au1A -99.4(5) . . . . ?
C11 C10 C9 C13 6.0(7) . . . . ?
C11 C10 C9 C14 133.4(5) . . . . ?
C11 C12 C13 C1 -174.4(9) . . . . ?
C11 C12 C13 C9 3.5(10) . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C10 C11 C12 C4 -177.4(9) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C10 C9 C13 C1 172.2(10) . . . . ?
C10 C9 C13 C12 -5.6(9) . . . . ?
C10 C9 C14 C15 -55.5(9) . . . . ?
C10 C9 C14 C19 124.4(8) . . . . ?
C9 C14 C15 C16 -179.0(6) . . . . ?
C9 C14 C19 P1 -1.0(9) . . . . ?
C9 C14 C19 C18 178.7(7) . . . . ?
C12 C11 C10 C5 177.1(8) . . . . ?
C12 C11 C10 C9 -4.1(7) . . . . ?
C13 C1 C2 C3 -1.8(15) . . . . ?
C13 C9 C14 C15 65.1(9) . . . . ?
C13 C9 C14 C19 -115.0(8) . . . . ?
C14 C9 C13 C1 45.0(12) . . . . ?
C14 C9 C13 C12 -132.7(7) . . . . ?
C14 C15 C16 C17 -1.4(11) . . . . ?
C15 C14 C19 P1 178.8(6) . . . . ?
C15 C14 C19 C18 -1.5(11) . . . . ?
C15 C16 C17 C18 2.0(11) . . . . ?
C16 C17 C18 C19 -2.2(11) . . . . ?
C17 C18 C19 P1 -178.4(6) . . . . ?
C17 C18 C19 C14 2.0(11) . . . . ?
C19 P1 C20 C21 -163.7(6) . . . . ?
C19 P1 C20 C25 18.0(7) . . . . ?
C19 P1 C26 C27 -75.1(17) . . . . ?
C19 P1 C26 C27' -172.1(5) . . . . ?
C19 P1 C26 C31' 4.7(7) . . . . ?
C19 P1 C26 C31 87.6(10) . . . . ?
C19 C14 C15 C16 1.1(10) . . . . ?
C20 P1 C19 C14 -121.5(6) . . . . ?
C20 P1 C19 C18 58.8(7) . . . . ?
C20 P1 C26 C27 163.4(17) . . . . ?
C20 P1 C26 C27' 66.4(6) . . . . ?
C20 P1 C26 C31' -116.8(6) . . . . ?
C20 P1 C26 C31 -33.9(10) . . . . ?
C20 C21 C22 C23 -0.6(13) . . . . ?
C21 C20 C25 C24 1.8(12) . . . . ?
C21 C22 C23 C24 -1.6(13) . . . . ?
C22 C23 C24 C25 4.0(13) . . . . ?
C23 C24 C25 C20 -4.1(13) . . . . ?
C25 C20 C21 C22 0.6(11) . . . . ?
C27 C28 C29 C30 0(8) . . . . ?
C27 C26 C31' C30' -56.0(11) . . . . ?
C27 C26 C31 C30 -4(2) . . . . ?
C28 C27 C26 P1 169(3) . . . . ?
C28 C27 C26 C27' -73(3) . . . . ?
C28 C27 C26 C31' 59(3) . . . . ?
C28 C27 C26 C31 4(4) . . . . ?
C28 C29 C30 C31 0(7) . . . . ?
C29 C30 C31 C26 3(5) . . . . ?
C29' C28' C27' C26 0.0 . . . . ?
C28' C29' C30' C31' 0.0 . . . . ?
C28' C27' C26 P1 176.8(7) . . . . ?
C28' C27' C26 C27 50.0(10) . . . . ?
C28' C27' C26 C31' 0.0 . . . . ?
C28' C27' C26 C31 -58.8(9) . . . . ?
C27' C26 C31' C30' 0.0 . . . . ?
C27' C26 C31 C30 69.8(19) . . . . ?
C26 P1 C19 C14 116.1(6) . . . . ?
C26 P1 C19 C18 -63.6(7) . . . . ?
C26 P1 C20 C21 -41.0(7) . . . . ?
C26 P1 C20 C25 140.8(6) . . . . ?
C26 C27 C28 C29 -2(6) . . . . ?
C26 C31' C30' C29' 0.0 . . . . ?
C31' C26 C31 C30 -57.3(18) . . . . ?
C30' C29' C28' C27' 0.0 . . . . ?
C31 C26 C31' C30' 65.7(10) . . . . ?
C32 C33 C34 C35 -0.4(10) . . . . ?
C32 C33 C34 C38 -174.1(6) . . . . ?
C33 C32 C37 C36 -1.7(9) . . . . ?
C33 C32 B1 C40 35.9(8) . . . . ?
C33 C32 B1 C48 153.2(6) . . . . ?
C33 C32 B1 C56 -85.3(7) . . . . ?
C33 C34 C35 C36 1.5(10) . . . . ?
C33 C34 C38 F1 -35.7(9) . . . . ?
C33 C34 C38 F2 81.0(8) . . . . ?
C33 C34 C38 F3 -156.8(6) . . . . ?
C34 C35 C36 C37 -2.7(11) . . . . ?
C34 C35 C36 C39 -179.2(7) . . . . ?
C35 C34 C38 F1 150.4(7) . . . . ?
C35 C34 C38 F2 -92.9(8) . . . . ?
C35 C34 C38 F3 29.3(9) . . . . ?
C35 C36 C37 C32 2.9(11) . . . . ?
C35 C36 C39 F4 -129.6(10) . . . . ?
C35 C36 C39 F4' -35.8(13) . . . . ?
C35 C36 C39 F5 -9.8(19) . . . . ?
C35 C36 C39 F5' 56.6(12) . . . . ?
C35 C36 C39 F6 126.1(10) . . . . ?
C35 C36 C39 F6' -166(3) . . . . ?
C37 C32 C33 C34 0.4(9) . . . . ?
C37 C32 B1 C40 -155.1(6) . . . . ?
C37 C32 B1 C48 -37.9(8) . . . . ?
C37 C32 B1 C56 83.7(7) . . . . ?
C37 C36 C39 F4 53.8(11) . . . . ?
C37 C36 C39 F4' 147.6(11) . . . . ?
C37 C36 C39 F5 173.6(16) . . . . ?
C37 C36 C39 F5' -119.9(10) . . . . ?
C37 C36 C39 F6 -50.5(12) . . . . ?
C37 C36 C39 F6' 18(3) . . . . ?
C38 C34 C35 C36 175.4(6) . . . . ?
C39 C36 C37 C32 179.5(7) . . . . ?
C40 C41 C42 C43 0.4(12) . . . . ?
C40 C41 C42 C46 -179.3(8) . . . . ?
C41 C40 C45 C44 -1.3(10) . . . . ?
C41 C40 B1 C32 44.1(8) . . . . ?
C41 C40 B1 C48 -79.8(7) . . . . ?
C41 C40 B1 C56 159.1(6) . . . . ?
C41 C42 C43 C44 -0.7(13) . . . . ?
C41 C42 C46 F7 4.9(13) . . . . ?
C41 C42 C46 F8 126.9(8) . . . . ?
C41 C42 C46 F9 -115.4(8) . . . . ?
C42 C43 C44 C45 0.0(13) . . . . ?
C42 C43 C44 C47 -178.1(9) . . . . ?
C43 C42 C46 F7 -174.8(8) . . . . ?
C43 C42 C46 F8 -52.8(12) . . . . ?
C43 C42 C46 F9 64.8(11) . . . . ?
C43 C44 C45 C40 1.0(12) . . . . ?
C43 C44 C47 F10 -64.9(13) . . . . ?
C43 C44 C47 F11 40.3(15) . . . . ?
C43 C44 C47 F12 -177(2) . . . . ?
C43 C44 C47 F12' 132(5) . . . . ?
C45 C40 C41 C42 0.6(10) . . . . ?
C45 C40 B1 C32 -147.8(6) . . . . ?
C45 C40 B1 C48 88.3(7) . . . . ?
C45 C40 B1 C56 -32.8(8) . . . . ?
C45 C44 C47 F10 117.0(10) . . . . ?
C45 C44 C47 F11 -137.8(11) . . . . ?
C45 C44 C47 F12 5(3) . . . . ?
C45 C44 C47 F12' -46(5) . . . . ?
C46 C42 C43 C44 179.0(8) . . . . ?
C47 C44 C45 C40 179.2(9) . . . . ?
C48 C49 C50 C51 -0.4(11) . . . . ?
C48 C49 C50 C54 179.6(7) . . . . ?
C49 C48 C53 C52 -0.4(9) . . . . ?
C49 C48 B1 C32 -29.8(8) . . . . ?
C49 C48 B1 C40 93.3(7) . . . . ?
C49 C48 B1 C56 -145.4(6) . . . . ?
C49 C50 C51 C52 0.2(11) . . . . ?
C49 C50 C54 F13 -20.6(14) . . . . ?
C49 C50 C54 F14 129(2) . . . . ?
C49 C50 C54 F14' 72.7(13) . . . . ?
C49 C50 C54 F15 178.9(18) . . . . ?
C49 C50 C54 F15' -123.6(13) . . . . ?
C50 C51 C52 C53 -0.1(11) . . . . ?
C50 C51 C52 C55 179.6(7) . . . . ?
C51 C50 C54 F13 159.4(9) . . . . ?
C51 C50 C54 F14 -51(2) . . . . ?
C51 C50 C54 F14' -107.3(12) . . . . ?
C51 C50 C54 F15 -1(2) . . . . ?
C51 C50 C54 F15' 56.4(13) . . . . ?
C51 C52 C53 C48 0.2(11) . . . . ?
C51 C52 C55 F16 -148(2) . . . . ?
C51 C52 C55 F16' -177(4) . . . . ?
C51 C52 C55 F17 97.1(11) . . . . ?
C51 C52 C55 F17' 52(2) . . . . ?
C51 C52 C55 F18 -21.7(13) . . . . ?
C51 C52 C55 F18' -67(3) . . . . ?
C53 C48 C49 C50 0.5(9) . . . . ?
C53 C48 B1 C32 160.6(6) . . . . ?
C53 C48 B1 C40 -76.2(7) . . . . ?
C53 C48 B1 C56 45.0(8) . . . . ?
C53 C52 C55 F16 32(2) . . . . ?
C53 C52 C55 F16' 3(4) . . . . ?
C53 C52 C55 F17 -83.2(12) . . . . ?
C53 C52 C55 F17' -129(2) . . . . ?
C53 C52 C55 F18 158.0(10) . . . . ?
C53 C52 C55 F18' 113(3) . . . . ?
C54 C50 C51 C52 -179.8(8) . . . . ?
C55 C52 C53 C48 -179.5(7) . . . . ?
C56 C57 C58 C59 1.2(10) . . . . ?
C56 C57 C58 C62 -174.0(6) . . . . ?
C57 C56 C61 C60 0.9(9) . . . . ?
C57 C56 B1 C32 -88.2(7) . . . . ?
C57 C56 B1 C40 150.0(6) . . . . ?
C57 C56 B1 C48 34.6(8) . . . . ?
C57 C58 C59 C60 0.8(10) . . . . ?
C57 C58 C62 F19 -42.2(9) . . . . ?
C57 C58 C62 F20 -160.9(7) . . . . ?
C57 C58 C62 F21 74.4(8) . . . . ?
C58 C59 C60 C61 -2.0(10) . . . . ?
C58 C59 C60 C63 -178.5(7) . . . . ?
C59 C58 C62 F19 142.5(7) . . . . ?
C59 C58 C62 F20 23.8(10) . . . . ?
C59 C58 C62 F21 -100.9(8) . . . . ?
C59 C60 C61 C56 1.1(10) . . . . ?
C59 C60 C63 F22 -8(3) . . . . ?
C59 C60 C63 F22' -59.4(11) . . . . ?
C59 C60 C63 F23 59.2(10) . . . . ?
C59 C60 C63 F23' 117.0(18) . . . . ?
C59 C60 C63 F24 -130(3) . . . . ?
C59 C60 C63 F24' 175.4(13) . . . . ?
C61 C56 C57 C58 -2.0(9) . . . . ?
C61 C56 B1 C32 82.9(7) . . . . ?
C61 C56 B1 C40 -38.8(8) . . . . ?
C61 C56 B1 C48 -154.2(6) . . . . ?
C61 C60 C63 F22 175(3) . . . . ?
C61 C60 C63 F22' 124.0(9) . . . . ?
C61 C60 C63 F23 -117.3(8) . . . . ?
C61 C60 C63 F23' -59.5(19) . . . . ?
C61 C60 C63 F24 54(3) . . . . ?
C61 C60 C63 F24' -1.2(15) . . . . ?
C62 C58 C59 C60 176.1(6) . . . . ?
C63 C60 C61 C56 177.6(6) . . . . ?
C64 C65 C66 C67 -13(3) . . . . ?
C65 C64 C69 F26 -179.8(16) . . . . ?
C65 C64 C69 C68 -16(3) . . . . ?
C65 C66 C67 C68 14(4) . . . . ?
C66 C67 C68 C69 -16(3) . . . . ?
C67 C68 C69 F26 -179(2) . . . . ?
C67 C68 C69 C64 17(3) . . . . ?
C69 C64 C65 C66 13(3) . . . . ?
C70 C71 C72 C73 166(3) . . . . ?
C71 C72 C73 C74 -163(4) . . . . ?
C72 C73 C74 C75 -173(3) . . . . ?
B1 C32 C33 C34 170.0(6) . . . . ?
B1 C32 C37 C36 -171.3(6) . . . . ?
B1 C40 C41 C42 169.5(6) . . . . ?
B1 C40 C45 C44 -169.8(7) . . . . ?
B1 C48 C49 C50 -169.6(6) . . . . ?
B1 C48 C53 C52 169.9(6) . . . . ?
B1 C56 C57 C58 169.6(6) . . . . ?
B1 C56 C61 C60 -170.7(6) . . . . ?

_olex2_submission_original_sample_id C36H34AuBClF24P
_olex2_submission_special_instructions 'No special instructions were received'
