# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_erk8894
_database_code_depnum_ccdc_archive 'CCDC 1886734'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch-Chemisches Institut, WWU University of M?nster
Germany
;
_audit_update_record             
;
2018-12-21 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 Au B Cl F10 P Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         944.89

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   13.168(3)
_cell_length_b                   13.267(3)
_cell_length_c                   20.346(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.339(6)
_cell_angle_gamma                90
_cell_volume                     3496.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.5375
_cell_measurement_theta_max      25.6826
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.113
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848

_exptl_absorpt_coefficient_mu    4.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.63

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            44054
_diffrn_reflns_av_R_equivalents  0.1659
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_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_number_total             6160
_reflns_number_gt                4508
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1694
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.189
_refine_ls_number_reflns         6160
_refine_ls_number_parameters     460
_refine_ls_number_restraints     216
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+97.4554P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.904
_refine_diff_density_min         -3.035
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.38617(4) 0.46405(5) 0.72178(2) 0.02390(17) Uani d . . . 1 . .
B B1 0.3470(12) 0.2929(12) 0.7021(7) 0.023(3) Uani d U . . 1 . .
C C1 0.5054(10) 0.2714(10) 0.7994(6) 0.021(3) Uani d U . . 1 . .
Cl Cl1 0.2424(3) 0.5515(3) 0.6729(2) 0.0470(11) Uani d . . . 1 . .
P P1 0.5383(2) 0.3938(3) 0.77102(15) 0.0206(8) Uani d . . . 1 . .
Si Si1 0.5619(3) 0.1922(3) 0.87397(17) 0.0240(9) Uani d . . . 1 . .
C C2 0.4133(10) 0.2419(11) 0.7636(6) 0.025(3) Uani d U . . 1 . .
H H2 0.3857 0.1815 0.7783 0.03 Uiso calc U . R 1 . .
C C3 0.6937(10) 0.2310(12) 0.9171(6) 0.030(3) Uani d U . . 1 . .
H H3A 0.7101 0.1973 0.9606 0.045 Uiso calc U . R 1 . .
H H3B 0.6954 0.3042 0.9237 0.045 Uiso calc U . R 1 . .
H H3C 0.7446 0.2118 0.8897 0.045 Uiso calc U . R 1 . .
C C4 0.4740(11) 0.2053(13) 0.9346(7) 0.033(4) Uani d U . . 1 . .
H H4A 0.4037 0.1871 0.9131 0.049 Uiso calc U . R 1 . .
H H4B 0.4749 0.2752 0.9503 0.049 Uiso calc U . R 1 . .
H H4C 0.4967 0.1605 0.9727 0.049 Uiso calc U . R 1 . .
C C5 0.5620(11) 0.0577(11) 0.8477(7) 0.033(4) Uani d U . . 1 . .
H H5A 0.5819 0.0149 0.8872 0.05 Uiso calc U . R 1 . .
H H5B 0.6115 0.0486 0.8175 0.05 Uiso calc U . R 1 . .
H H5C 0.4928 0.0389 0.8246 0.05 Uiso calc U . R 1 . .
C C11 0.6151(10) 0.3894(12) 0.7031(7) 0.028(3) Uani d U . . 1 . .
C C12 0.6213(11) 0.4825(12) 0.6693(7) 0.032(4) Uani d U . . 1 . .
C C13 0.6652(11) 0.4813(13) 0.6108(7) 0.038(4) Uani d U . . 1 . .
H H13 0.6717 0.5428 0.5881 0.046 Uiso calc U . R 1 . .
C C14 0.6984(12) 0.3946(13) 0.5862(7) 0.036(4) Uani d U . . 1 . .
C C15 0.6947(11) 0.3067(12) 0.6206(7) 0.034(4) Uani d U . . 1 . .
H H15 0.7212 0.247 0.6042 0.041 Uiso calc U . R 1 . .
C C16 0.6529(10) 0.3014(11) 0.6798(6) 0.024(3) Uani d U . . 1 . .
C C17 0.5847(11) 0.5825(12) 0.6911(8) 0.034(4) Uani d U . . 1 . .
H H17A 0.6299 0.6362 0.68 0.051 Uiso calc U . R 1 . .
H H17B 0.5866 0.5816 0.7395 0.051 Uiso calc U . R 1 . .
H H17C 0.5139 0.5949 0.6681 0.051 Uiso calc U . R 1 . .
C C18 0.7390(14) 0.3958(16) 0.5204(8) 0.054(5) Uani d U . . 1 . .
H H18A 0.7511 0.4656 0.5081 0.081 Uiso calc U . R 1 . .
H H18B 0.688 0.3647 0.4853 0.081 Uiso calc U . R 1 . .
H H18C 0.8038 0.358 0.5257 0.081 Uiso calc U . R 1 . .
C C19 0.6602(11) 0.2021(11) 0.7153(7) 0.030(3) Uani d U . . 1 . .
H H19A 0.6829 0.213 0.7633 0.045 Uiso calc U . R 1 . .
H H19B 0.7101 0.1589 0.6984 0.045 Uiso calc U . R 1 . .
H H19C 0.5924 0.1694 0.7075 0.045 Uiso calc U . R 1 . .
C C21 0.6061(9) 0.4636(11) 0.8430(6) 0.020(3) Uani d U . . 1 . .
C C22 0.7153(9) 0.4720(11) 0.8594(6) 0.023(3) Uani d U . . 1 . .
C C23 0.7596(11) 0.5221(12) 0.9169(7) 0.031(3) Uani d U . . 1 . .
H H23 0.8327 0.5266 0.9274 0.038 Uiso calc U . R 1 . .
C C24 0.7029(11) 0.5655(12) 0.9594(7) 0.030(3) Uani d U . . 1 . .
C C25 0.5980(10) 0.5581(10) 0.9444(6) 0.024(3) Uani d U . . 1 . .
H H25 0.5582 0.5884 0.9736 0.028 Uiso calc U . R 1 . .
C C26 0.5463(10) 0.5072(11) 0.8873(7) 0.025(3) Uani d U . . 1 . .
C C27 0.7890(9) 0.4226(12) 0.8184(7) 0.028(3) Uani d U . . 1 . .
H H27A 0.7661 0.3536 0.8067 0.041 Uiso calc U . R 1 . .
H H27B 0.859 0.4212 0.8448 0.041 Uiso calc U . R 1 . .
H H27C 0.789 0.4616 0.7774 0.041 Uiso calc U . R 1 . .
C C28 0.7538(11) 0.6164(14) 1.0224(7) 0.043(4) Uani d U . . 1 . .
H H28A 0.7629 0.5678 1.0593 0.064 Uiso calc U . R 1 . .
H H28B 0.7105 0.6723 1.0325 0.064 Uiso calc U . R 1 . .
H H28C 0.8213 0.6424 1.0167 0.064 Uiso calc U . R 1 . .
C C29 0.4308(10) 0.5049(12) 0.8774(7) 0.030(4) Uani d U . . 1 . .
H H29A 0.4082 0.531 0.9175 0.046 Uiso calc U . R 1 . .
H H29B 0.4066 0.4354 0.8693 0.046 Uiso calc U . R 1 . .
H H29C 0.4021 0.5469 0.8389 0.046 Uiso calc U . R 1 . .
C C31 0.3786(10) 0.2625(11) 0.6314(6) 0.023(3) Uani d U . . 1 . .
C C32 0.3942(11) 0.1626(12) 0.6207(7) 0.028(3) Uani d U . . 1 . .
F F32 0.3716(9) 0.0915(8) 0.6644(4) 0.057(3) Uani d . . . 1 . .
C C33 0.4311(12) 0.1256(12) 0.5652(7) 0.034(4) Uani d U . . 1 . .
F F33 0.4474(11) 0.0278(9) 0.5586(5) 0.081(4) Uani d . . . 1 . .
C C34 0.4512(11) 0.1934(13) 0.5181(7) 0.032(3) Uani d U . . 1 . .
F F34 0.4862(7) 0.1587(8) 0.4643(4) 0.049(3) Uani d . . . 1 . .
C C35 0.4404(11) 0.2920(12) 0.5274(7) 0.031(3) Uani d U . . 1 . .
F F35 0.4631(8) 0.3575(8) 0.4822(4) 0.052(3) Uani d . . . 1 . .
C C36 0.4009(11) 0.3259(12) 0.5828(7) 0.029(3) Uani d U . . 1 . .
F F36 0.3860(12) 0.4255(8) 0.5851(4) 0.083(4) Uani d . . . 1 . .
C C41 0.2232(9) 0.2979(10) 0.7049(6) 0.016(3) Uani d U . . 1 . .
C C42 0.1428(11) 0.2942(12) 0.6505(6) 0.028(3) Uani d U . . 1 . .
F F42 0.1649(6) 0.2902(8) 0.5877(3) 0.039(2) Uani d . . . 1 . .
C C43 0.0412(10) 0.2962(11) 0.6538(6) 0.025(3) Uani d U . . 1 . .
F F43 -0.0326(6) 0.2912(7) 0.5991(3) 0.036(2) Uani d . . . 1 . .
C C44 0.0140(11) 0.3005(12) 0.7166(7) 0.030(3) Uani d U . . 1 . .
F F44 -0.0871(6) 0.3021(8) 0.7205(4) 0.041(2) Uani d . . . 1 . .
C C45 0.0866(11) 0.3083(11) 0.7732(6) 0.027(3) Uani d U . . 1 . .
F F45 0.0606(7) 0.3128(8) 0.8329(4) 0.045(3) Uani d . . . 1 . .
C C46 0.1895(11) 0.3066(11) 0.7665(7) 0.028(3) Uani d U . . 1 . .
F F46 0.2588(6) 0.3139(7) 0.8225(3) 0.034(2) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 . 2.273(3) ?
Au1 Cl1 . 2.290(4) ?
Au1 B1 . 2.347(17) ?
B1 C2 . 1.55(2) ?
B1 C31 . 1.619(19) ?
B1 C41 . 1.642(19) ?
C1 C2 . 1.356(18) ?
C1 P1 . 1.801(14) ?
C1 Si1 . 1.886(13) ?
P1 C21 . 1.825(13) ?
P1 C11 . 1.853(14) ?
Si1 C4 . 1.845(14) ?
Si1 C5 . 1.863(15) ?
Si1 C3 . 1.871(14) ?
C2 H2 . 0.95 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C11 C16 . 1.39(2) ?
C11 C12 . 1.42(2) ?
C12 C13 . 1.41(2) ?
C12 C17 . 1.51(2) ?
C13 C14 . 1.36(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.36(2) ?
C14 C18 . 1.53(2) ?
C15 C16 . 1.413(19) ?
C15 H15 . 0.95 ?
C16 C19 . 1.50(2) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C22 . 1.421(16) ?
C21 C26 . 1.423(18) ?
C22 C23 . 1.380(18) ?
C22 C27 . 1.536(17) ?
C23 C24 . 1.367(19) ?
C23 H23 . 0.95 ?
C24 C25 . 1.363(18) ?
C24 C28 . 1.498(19) ?
C25 C26 . 1.408(18) ?
C25 H25 . 0.95 ?
C26 C29 . 1.497(17) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C31 C32 . 1.36(2) ?
C31 C36 . 1.37(2) ?
C32 F32 . 1.366(17) ?
C32 C33 . 1.39(2) ?
C33 F33 . 1.326(19) ?
C33 C34 . 1.37(2) ?
C34 C35 . 1.33(2) ?
C34 F34 . 1.342(16) ?
C35 F35 . 1.337(17) ?
C35 C36 . 1.40(2) ?
C36 F36 . 1.338(18) ?
C41 C42 . 1.389(17) ?
C41 C46 . 1.407(18) ?
C42 C43 . 1.351(19) ?
C42 F42 . 1.361(15) ?
C43 F43 . 1.342(14) ?
C43 C44 . 1.390(19) ?
C44 F44 . 1.348(15) ?
C44 C45 . 1.363(18) ?
C45 F45 . 1.321(15) ?
C45 C46 . 1.39(2) ?
C46 F46 . 1.329(15) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Au1 Cl1 . . 173.65(15) ?
P1 Au1 B1 . . 80.1(4) ?
Cl1 Au1 B1 . . 106.1(4) ?
C2 B1 C31 . . 114.3(11) ?
C2 B1 C41 . . 114.1(11) ?
C31 B1 C41 . . 117.2(11) ?
C2 B1 Au1 . . 102.1(10) ?
C31 B1 Au1 . . 108.0(9) ?
C41 B1 Au1 . . 98.3(9) ?
C2 C1 P1 . . 109.4(10) ?
C2 C1 Si1 . . 117.2(11) ?
P1 C1 Si1 . . 132.6(7) ?
C1 P1 C21 . . 108.1(6) ?
C1 P1 C11 . . 113.9(7) ?
C21 P1 C11 . . 111.1(6) ?
C1 P1 Au1 . . 105.5(4) ?
C21 P1 Au1 . . 114.3(4) ?
C11 P1 Au1 . . 103.9(4) ?
C4 Si1 C5 . . 108.4(7) ?
C4 Si1 C3 . . 107.5(6) ?
C5 Si1 C3 . . 110.5(7) ?
C4 Si1 C1 . . 106.4(6) ?
C5 Si1 C1 . . 108.9(6) ?
C3 Si1 C1 . . 115.0(6) ?
C1 C2 B1 . . 129.0(14) ?
C1 C2 H2 . . 115.5 ?
B1 C2 H2 . . 115.5 ?
Si1 C3 H3A . . 109.5 ?
Si1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
Si1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
Si1 C4 H4A . . 109.5 ?
Si1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
Si1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Si1 C5 H5A . . 109.5 ?
Si1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
Si1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C16 C11 C12 . . 120.6(13) ?
C16 C11 P1 . . 124.0(11) ?
C12 C11 P1 . . 114.8(11) ?
C13 C12 C11 . . 117.7(14) ?
C13 C12 C17 . . 117.3(14) ?
C11 C12 C17 . . 125.0(13) ?
C14 C13 C12 . . 121.8(15) ?
C14 C13 H13 . . 119.1 ?
C12 C13 H13 . . 119.1 ?
C13 C14 C15 . . 119.4(14) ?
C13 C14 C18 . . 120.0(16) ?
C15 C14 C18 . . 120.6(15) ?
C14 C15 C16 . . 122.3(15) ?
C14 C15 H15 . . 118.9 ?
C16 C15 H15 . . 118.9 ?
C11 C16 C15 . . 118.0(14) ?
C11 C16 C19 . . 124.8(12) ?
C15 C16 C19 . . 117.0(13) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C22 C21 C26 . . 118.2(11) ?
C22 C21 P1 . . 123.8(10) ?
C26 C21 P1 . . 117.9(9) ?
C23 C22 C21 . . 119.5(12) ?
C23 C22 C27 . . 117.0(11) ?
C21 C22 C27 . . 123.4(11) ?
C24 C23 C22 . . 122.9(13) ?
C24 C23 H23 . . 118.5 ?
C22 C23 H23 . . 118.5 ?
C25 C24 C23 . . 118.3(13) ?
C25 C24 C28 . . 120.3(13) ?
C23 C24 C28 . . 121.4(13) ?
C24 C25 C26 . . 122.7(13) ?
C24 C25 H25 . . 118.7 ?
C26 C25 H25 . . 118.7 ?
C25 C26 C21 . . 118.4(12) ?
C25 C26 C29 . . 116.8(12) ?
C21 C26 C29 . . 124.8(12) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C32 C31 C36 . . 115.0(13) ?
C32 C31 B1 . . 117.0(13) ?
C36 C31 B1 . . 127.7(13) ?
C31 C32 F32 . . 120.6(12) ?
C31 C32 C33 . . 123.7(14) ?
F32 C32 C33 . . 115.6(14) ?
F33 C33 C34 . . 121.0(14) ?
F33 C33 C32 . . 120.8(14) ?
C34 C33 C32 . . 118.2(15) ?
C35 C34 F34 . . 120.8(14) ?
C35 C34 C33 . . 120.3(14) ?
F34 C34 C33 . . 118.8(14) ?
C34 C35 F35 . . 119.8(13) ?
C34 C35 C36 . . 119.6(15) ?
F35 C35 C36 . . 120.4(14) ?
F36 C36 C31 . . 122.0(13) ?
F36 C36 C35 . . 115.1(14) ?
C31 C36 C35 . . 122.9(14) ?
C42 C41 C46 . . 113.3(11) ?
C42 C41 B1 . . 126.1(11) ?
C46 C41 B1 . . 120.6(11) ?
C43 C42 F42 . . 115.2(11) ?
C43 C42 C41 . . 125.5(12) ?
F42 C42 C41 . . 119.3(12) ?
F43 C43 C42 . . 122.3(12) ?
F43 C43 C44 . . 119.8(12) ?
C42 C43 C44 . . 117.8(12) ?
F44 C44 C45 . . 120.0(13) ?
F44 C44 C43 . . 118.4(12) ?
C45 C44 C43 . . 121.5(13) ?
F45 C45 C44 . . 121.4(13) ?
F45 C45 C46 . . 120.7(12) ?
C44 C45 C46 . . 117.8(13) ?
F46 C46 C45 . . 116.6(12) ?
F46 C46 C41 . . 119.4(12) ?
C45 C46 C41 . . 124.0(12) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 P1 C21 . . . . 145.2(9) ?
Si1 C1 P1 C21 . . . . -23.9(11) ?
C2 C1 P1 C11 . . . . -90.7(11) ?
Si1 C1 P1 C11 . . . . 100.2(10) ?
C2 C1 P1 Au1 . . . . 22.5(10) ?
Si1 C1 P1 Au1 . . . . -146.5(8) ?
C2 C1 Si1 C4 . . . . -65.8(12) ?
P1 C1 Si1 C4 . . . . 102.6(11) ?
C2 C1 Si1 C5 . . . . 50.8(12) ?
P1 C1 Si1 C5 . . . . -140.8(10) ?
C2 C1 Si1 C3 . . . . 175.3(10) ?
P1 C1 Si1 C3 . . . . -16.2(12) ?
P1 C1 C2 B1 . . . . 6.8(18) ?
Si1 C1 C2 B1 . . . . 177.8(11) ?
C31 B1 C2 C1 . . . . 85.3(18) ?
C41 B1 C2 C1 . . . . -135.9(15) ?
Au1 B1 C2 C1 . . . . -31.0(17) ?
C1 P1 C11 C16 . . . . -5.8(14) ?
C21 P1 C11 C16 . . . . 116.7(12) ?
Au1 P1 C11 C16 . . . . -120.0(11) ?
C1 P1 C11 C12 . . . . 165.8(10) ?
C21 P1 C11 C12 . . . . -71.7(12) ?
Au1 P1 C11 C12 . . . . 51.6(11) ?
C16 C11 C12 C13 . . . . 1.(2) ?
P1 C11 C12 C13 . . . . -170.7(11) ?
C16 C11 C12 C17 . . . . -178.7(13) ?
P1 C11 C12 C17 . . . . 9.4(19) ?
C11 C12 C13 C14 . . . . 2.(2) ?
C17 C12 C13 C14 . . . . -178.5(14) ?
C12 C13 C14 C15 . . . . -4.(2) ?
C12 C13 C14 C18 . . . . 176.1(14) ?
C13 C14 C15 C16 . . . . 3.(2) ?
C18 C14 C15 C16 . . . . -176.7(14) ?
C12 C11 C16 C15 . . . . -2.(2) ?
P1 C11 C16 C15 . . . . 169.3(10) ?
C12 C11 C16 C19 . . . . 173.3(13) ?
P1 C11 C16 C19 . . . . -16.(2) ?
C14 C15 C16 C11 . . . . 0.(2) ?
C14 C15 C16 C19 . . . . -175.8(14) ?
C1 P1 C21 C22 . . . . 98.3(13) ?
C11 P1 C21 C22 . . . . -27.5(14) ?
Au1 P1 C21 C22 . . . . -144.6(11) ?
C1 P1 C21 C26 . . . . -78.0(12) ?
C11 P1 C21 C26 . . . . 156.3(11) ?
Au1 P1 C21 C26 . . . . 39.1(12) ?
C26 C21 C22 C23 . . . . 0.(2) ?
P1 C21 C22 C23 . . . . -176.6(11) ?
C26 C21 C22 C27 . . . . 176.0(13) ?
P1 C21 C22 C27 . . . . 0.(2) ?
C21 C22 C23 C24 . . . . -1.(2) ?
C27 C22 C23 C24 . . . . -177.1(14) ?
C22 C23 C24 C25 . . . . 1.(2) ?
C22 C23 C24 C28 . . . . 178.0(15) ?
C23 C24 C25 C26 . . . . 0.(2) ?
C28 C24 C25 C26 . . . . -177.2(14) ?
C24 C25 C26 C21 . . . . -1.(2) ?
C24 C25 C26 C29 . . . . 179.9(14) ?
C22 C21 C26 C25 . . . . 1.(2) ?
P1 C21 C26 C25 . . . . 177.7(10) ?
C22 C21 C26 C29 . . . . -180.0(14) ?
P1 C21 C26 C29 . . . . -3.(2) ?
C2 B1 C31 C32 . . . . 46.3(18) ?
C41 B1 C31 C32 . . . . -91.2(15) ?
Au1 B1 C31 C32 . . . . 159.1(10) ?
C2 B1 C31 C36 . . . . -127.4(15) ?
C41 B1 C31 C36 . . . . 95.2(17) ?
Au1 B1 C31 C36 . . . . -14.5(17) ?
C36 C31 C32 F32 . . . . -177.8(12) ?
B1 C31 C32 F32 . . . . 7.7(19) ?
C36 C31 C32 C33 . . . . 1.(2) ?
B1 C31 C32 C33 . . . . -173.8(13) ?
C31 C32 C33 F33 . . . . 178.1(14) ?
F32 C32 C33 F33 . . . . -3.(2) ?
C31 C32 C33 C34 . . . . -1.(2) ?
F32 C32 C33 C34 . . . . 177.4(13) ?
F33 C33 C34 C35 . . . . -175.9(14) ?
C32 C33 C34 C35 . . . . 3.(2) ?
F33 C33 C34 F34 . . . . 1.(2) ?
C32 C33 C34 F34 . . . . -179.7(13) ?
F34 C34 C35 F35 . . . . 1.(2) ?
C33 C34 C35 F35 . . . . 178.0(13) ?
F34 C34 C35 C36 . . . . 178.1(13) ?
C33 C34 C35 C36 . . . . -5.(2) ?
C32 C31 C36 F36 . . . . 177.6(14) ?
B1 C31 C36 F36 . . . . -9.(2) ?
C32 C31 C36 C35 . . . . -2.(2) ?
B1 C31 C36 C35 . . . . 171.4(13) ?
C34 C35 C36 F36 . . . . -175.4(14) ?
F35 C35 C36 F36 . . . . 2.(2) ?
C34 C35 C36 C31 . . . . 5.(2) ?
F35 C35 C36 C31 . . . . -178.4(13) ?
C2 B1 C41 C42 . . . . -148.4(14) ?
C31 B1 C41 C42 . . . . -11.(2) ?
Au1 B1 C41 C42 . . . . 104.3(14) ?
C2 B1 C41 C46 . . . . 31.6(19) ?
C31 B1 C41 C46 . . . . 169.1(13) ?
Au1 B1 C41 C46 . . . . -75.7(13) ?
C46 C41 C42 C43 . . . . -2.(2) ?
B1 C41 C42 C43 . . . . 178.4(15) ?
C46 C41 C42 F42 . . . . 177.2(13) ?
B1 C41 C42 F42 . . . . -3.(2) ?
F42 C42 C43 F43 . . . . 2.(2) ?
C41 C42 C43 F43 . . . . -179.2(14) ?
F42 C42 C43 C44 . . . . -179.9(14) ?
C41 C42 C43 C44 . . . . -1.(2) ?
F43 C43 C44 F44 . . . . -2.(2) ?
C42 C43 C44 F44 . . . . -179.7(14) ?
F43 C43 C44 C45 . . . . -178.3(14) ?
C42 C43 C44 C45 . . . . 4.(2) ?
F44 C44 C45 F45 . . . . 3.(2) ?
C43 C44 C45 F45 . . . . 179.8(14) ?
F44 C44 C45 C46 . . . . -179.8(14) ?
C43 C44 C45 C46 . . . . -3.(2) ?
F45 C45 C46 F46 . . . . -3.(2) ?
C44 C45 C46 F46 . . . . -179.8(13) ?
F45 C45 C46 C41 . . . . 177.4(14) ?
C44 C45 C46 C41 . . . . 0.(2) ?
C42 C41 C46 F46 . . . . -177.9(13) ?
B1 C41 C46 F46 . . . . 2.(2) ?
C42 C41 C46 C45 . . . . 2.(2) ?
B1 C41 C46 C45 . . . . -178.1(14) ?

####################################################################### 
# 
# 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_erk9092
_database_code_depnum_ccdc_archive 'CCDC 1886735'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 Au B Cl F10 P Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         944.89

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   12.6704(2)
_cell_length_b                   14.3614(2)
_cell_length_c                   21.8280(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.7170(10)
_cell_angle_gamma                90
_cell_volume                     3858.64(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8524
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848

_exptl_absorpt_coefficient_mu    4.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Montel mirror'

_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            12002
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_theta_min         4.10
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_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.

A badly half pentane molecule, probably a mixture of half pentane
molecule and a small amount of dichloromethane molecule was found
in the asymmetrical unit and could not be satisfactorily refined.
The program SQUEEZE (A. L. Spek (2015) Acta Cryst., C71, 9-18) was
therefore used to remove mathematically the effect of the solvent.
;

_reflns_number_total             6700
_reflns_number_gt                6010
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0914
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_number_reflns         6700
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+12.6862P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.711
_refine_diff_density_min         -1.662
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       
;

Collect (Nonius B.V., 1998)
;
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.20080(2) 0.22170(2) 0.27650(2) 0.02891(8) Uani d . . . 1 . .
Cl Cl1 0.15532(12) 0.33023(10) 0.34259(6) 0.0445(3) Uani d . . . 1 . .
P P1 0.23536(10) 0.11378(8) 0.20943(5) 0.0258(2) Uani d . . . 1 . .
C C1 0.1909(4) 0.0034(3) 0.2365(2) 0.0272(10) Uani d . . . 1 . .
H H1 0.1626 -0.0433 0.2062 0.033 Uiso calc U . R 1 . .
C C2 0.1966(4) -0.0140(3) 0.2975(2) 0.0283(10) Uani d . . . 1 . .
Si Si1 0.14761(12) -0.13353(10) 0.31852(7) 0.0329(3) Uani d . . . 1 . .
C C3 0.0044(4) -0.1247(4) 0.3253(3) 0.0406(12) Uani d . . . 1 . .
H H3A -0.0401 -0.0969 0.2868 0.061 Uiso calc U . R 1 . .
H H3B 0.001 -0.0857 0.3616 0.061 Uiso calc U . R 1 . .
H H3C -0.0232 -0.1871 0.3311 0.061 Uiso calc U . R 1 . .
C C4 0.1584(6) -0.2156(4) 0.2544(3) 0.0520(16) Uani d . . . 1 . .
H H4A 0.1398 -0.2786 0.2655 0.078 Uiso calc U . R 1 . .
H H4B 0.2329 -0.215 0.2489 0.078 Uiso calc U . R 1 . .
H H4C 0.1082 -0.1963 0.215 0.078 Uiso calc U . R 1 . .
C C5 0.2332(5) -0.1738(5) 0.3951(3) 0.0596(18) Uani d . . . 1 . .
H H5A 0.2296 -0.1283 0.428 0.089 Uiso calc U . R 1 . .
H H5B 0.3086 -0.1801 0.3917 0.089 Uiso calc U . R 1 . .
H H5C 0.2066 -0.2342 0.406 0.089 Uiso calc U . R 1 . .
C C11 0.1550(4) 0.1296(3) 0.1282(2) 0.0281(10) Uani d . . . 1 . .
C C12 0.0420(4) 0.1110(3) 0.1161(2) 0.0310(10) Uani d . . . 1 . .
C C13 -0.0191(4) 0.1145(4) 0.0547(2) 0.0348(11) Uani d . . . 1 . .
H H13 -0.0944 0.1008 0.047 0.042 Uiso calc U . R 1 . .
C C14 0.0236(4) 0.1369(4) 0.0040(2) 0.0345(11) Uani d . . . 1 . .
C C15 0.1318(5) 0.1606(4) 0.0171(2) 0.0376(12) Uani d . . . 1 . .
H H15 0.1625 0.1784 -0.0169 0.045 Uiso calc U . R 1 . .
C C16 0.1990(4) 0.1595(4) 0.0783(2) 0.0334(11) Uani d . . . 1 . .
C C17 -0.0177(4) 0.0893(4) 0.1667(2) 0.0370(12) Uani d . . . 1 . .
H H17A -0.0937 0.1088 0.1524 0.055 Uiso calc U . R 1 . .
H H17B 0.0164 0.123 0.2054 0.055 Uiso calc U . R 1 . .
H H17C -0.0146 0.0222 0.1751 0.055 Uiso calc U . R 1 . .
C C18 -0.0465(5) 0.1378(4) -0.0620(2) 0.0452(14) Uani d . . . 1 . .
H H18A -0.0662 0.0739 -0.0757 0.068 Uiso calc U . R 1 . .
H H18B -0.0063 0.1664 -0.0904 0.068 Uiso calc U . R 1 . .
H H18C -0.1125 0.1739 -0.063 0.068 Uiso calc U . R 1 . .
C C19 0.3145(5) 0.1942(5) 0.0854(3) 0.0507(15) Uani d . . . 1 . .
H H19A 0.3343 0.2352 0.1223 0.076 Uiso calc U . R 1 . .
H H19B 0.3194 0.2289 0.0476 0.076 Uiso calc U . R 1 . .
H H19C 0.3643 0.141 0.0911 0.076 Uiso calc U . R 1 . .
C C21 0.3785(4) 0.0941(3) 0.2110(2) 0.0269(10) Uani d . . . 1 . .
C C22 0.4598(4) 0.1586(3) 0.2397(2) 0.0310(10) Uani d . . . 1 . .
C C23 0.5683(4) 0.1342(4) 0.2481(3) 0.0373(12) Uani d . . . 1 . .
H H23 0.6222 0.1773 0.2683 0.045 Uiso calc U . R 1 . .
C C24 0.6016(4) 0.0498(4) 0.2284(3) 0.0416(13) Uani d . . . 1 . .
C C25 0.5223(4) -0.0090(4) 0.1963(3) 0.0365(12) Uani d . . . 1 . .
H H25 0.5437 -0.0651 0.1796 0.044 Uiso calc U . R 1 . .
C C26 0.4112(4) 0.0099(3) 0.1870(2) 0.0318(11) Uani d . . . 1 . .
C C27 0.4377(5) 0.2557(4) 0.2595(3) 0.0432(13) Uani d . . . 1 . .
H H27A 0.4158 0.2533 0.2996 0.065 Uiso calc U . R 1 . .
H H27B 0.3794 0.2837 0.2271 0.065 Uiso calc U . R 1 . .
H H27C 0.5037 0.2934 0.2646 0.065 Uiso calc U . R 1 . .
C C28 0.7210(5) 0.0248(5) 0.2416(4) 0.0584(17) Uani d . . . 1 . .
H H28A 0.7312 -0.0266 0.214 0.088 Uiso calc U . R 1 . .
H H28B 0.7464 0.0058 0.2857 0.088 Uiso calc U . R 1 . .
H H28C 0.7626 0.0791 0.2335 0.088 Uiso calc U . R 1 . .
C C29 0.3335(4) -0.0598(4) 0.1493(3) 0.0421(13) Uani d . . . 1 . .
H H29A 0.3679 -0.0908 0.1191 0.063 Uiso calc U . R 1 . .
H H29B 0.2676 -0.0277 0.1265 0.063 Uiso calc U . R 1 . .
H H29C 0.3144 -0.1062 0.1778 0.063 Uiso calc U . R 1 . .
B B1 0.2432(5) 0.0500(4) 0.3546(3) 0.0303(12) Uani d . . . 1 . .
C C31 0.1652(4) 0.0802(3) 0.3982(2) 0.0298(10) Uani d . . . 1 . .
F F32 0.3013(2) 0.0595(2) 0.49384(13) 0.0437(8) Uani d . . . 1 . .
C C32 0.1977(4) 0.0806(4) 0.4645(2) 0.0350(11) Uani d . . . 1 . .
F F33 0.1628(3) 0.0966(3) 0.56529(14) 0.0528(9) Uani d . . . 1 . .
C C33 0.1272(5) 0.0991(4) 0.5025(2) 0.0409(13) Uani d . . . 1 . .
F F34 -0.0477(3) 0.1368(3) 0.51192(15) 0.0498(8) Uani d . . . 1 . .
C C34 0.0212(4) 0.1188(4) 0.4761(2) 0.0355(11) Uani d . . . 1 . .
F F35 -0.1190(2) 0.1392(3) 0.38447(14) 0.0455(8) Uani d . . . 1 . .
C C35 -0.0151(4) 0.1195(4) 0.4110(2) 0.0330(11) Uani d . . . 1 . .
F F36 0.0148(2) 0.1004(2) 0.31193(12) 0.0366(7) Uani d . . . 1 . .
C C36 0.0562(4) 0.0998(3) 0.3744(2) 0.0310(10) Uani d . . . 1 . .
C C41 0.3697(4) 0.0623(4) 0.3765(2) 0.0308(10) Uani d . . . 1 . .
F F42 0.3578(3) 0.2075(2) 0.42675(15) 0.0452(8) Uani d . . . 1 . .
C C42 0.4194(4) 0.1405(4) 0.4103(2) 0.0371(12) Uani d . . . 1 . .
F F43 0.5718(3) 0.2312(3) 0.4570(2) 0.0680(11) Uani d . . . 1 . .
C C43 0.5295(5) 0.1545(4) 0.4260(3) 0.0442(13) Uani d . . . 1 . .
F F44 0.7048(3) 0.1009(3) 0.42640(19) 0.0683(11) Uani d . . . 1 . .
C C44 0.5970(4) 0.0881(5) 0.4106(3) 0.0485(15) Uani d . . . 1 . .
F F45 0.6195(3) -0.0555(3) 0.36313(16) 0.0576(10) Uani d . . . 1 . .
C C45 0.5539(4) 0.0097(5) 0.3786(3) 0.0433(13) Uani d . . . 1 . .
F F46 0.4065(2) -0.0797(2) 0.32986(15) 0.0445(7) Uani d . . . 1 . .
C C46 0.4437(4) -0.0016(4) 0.3616(2) 0.0383(12) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 . 2.2452(12) ?
Au1 Cl1 . 2.2884(13) ?
P1 C1 . 1.827(5) ?
P1 C21 . 1.828(5) ?
P1 C11 . 1.837(5) ?
C1 C2 . 1.341(7) ?
C1 H1 . 0.95 ?
C2 B1 . 1.548(7) ?
C2 Si1 . 1.918(5) ?
Si1 C5 . 1.855(6) ?
Si1 C4 . 1.859(6) ?
Si1 C3 . 1.860(6) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C11 C16 . 1.403(7) ?
C11 C12 . 1.418(7) ?
C12 C13 . 1.381(7) ?
C12 C17 . 1.512(7) ?
C13 C14 . 1.380(7) ?
C13 H13 . 0.95 ?
C14 C15 . 1.376(8) ?
C14 C18 . 1.503(7) ?
C15 C16 . 1.405(7) ?
C15 H15 . 0.95 ?
C16 C19 . 1.519(8) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C22 . 1.416(7) ?
C21 C26 . 1.418(7) ?
C22 C23 . 1.388(7) ?
C22 C27 . 1.506(7) ?
C23 C24 . 1.385(8) ?
C23 H23 . 0.95 ?
C24 C25 . 1.370(8) ?
C24 C28 . 1.514(8) ?
C25 C26 . 1.401(7) ?
C25 H25 . 0.95 ?
C26 C29 . 1.505(7) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
B1 C41 . 1.571(7) ?
B1 C31 . 1.587(7) ?
C31 C36 . 1.385(7) ?
C31 C32 . 1.408(7) ?
F32 C32 . 1.351(6) ?
C32 C33 . 1.380(7) ?
F33 C33 . 1.338(6) ?
C33 C34 . 1.360(8) ?
F34 C34 . 1.328(5) ?
C34 C35 . 1.385(7) ?
F35 C35 . 1.337(6) ?
C35 C36 . 1.370(7) ?
F36 C36 . 1.340(5) ?
C41 C46 . 1.404(7) ?
C41 C42 . 1.407(7) ?
F42 C42 . 1.340(6) ?
C42 C43 . 1.369(7) ?
F43 C43 . 1.337(7) ?
C43 C44 . 1.375(9) ?
F44 C44 . 1.340(6) ?
C44 C45 . 1.368(9) ?
F45 C45 . 1.347(7) ?
C45 C46 . 1.366(7) ?
F46 C46 . 1.345(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Au1 Cl1 . . 176.76(5) ?
C1 P1 C21 . . 103.9(2) ?
C1 P1 C11 . . 106.0(2) ?
C21 P1 C11 . . 111.0(2) ?
C1 P1 Au1 . . 105.39(15) ?
C21 P1 Au1 . . 116.13(16) ?
C11 P1 Au1 . . 113.23(16) ?
C2 C1 P1 . . 122.3(4) ?
C2 C1 H1 . . 118.8 ?
P1 C1 H1 . . 118.8 ?
C1 C2 B1 . . 127.6(5) ?
C1 C2 Si1 . . 117.4(4) ?
B1 C2 Si1 . . 115.0(3) ?
C5 Si1 C4 . . 110.4(3) ?
C5 Si1 C3 . . 108.8(3) ?
C4 Si1 C3 . . 110.5(3) ?
C5 Si1 C2 . . 109.9(3) ?
C4 Si1 C2 . . 107.5(2) ?
C3 Si1 C2 . . 109.6(2) ?
Si1 C3 H3A . . 109.5 ?
Si1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
Si1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
Si1 C4 H4A . . 109.5 ?
Si1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
Si1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Si1 C5 H5A . . 109.5 ?
Si1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
Si1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C16 C11 C12 . . 118.9(4) ?
C16 C11 P1 . . 123.7(4) ?
C12 C11 P1 . . 117.4(3) ?
C13 C12 C11 . . 118.8(4) ?
C13 C12 C17 . . 117.0(4) ?
C11 C12 C17 . . 124.1(4) ?
C14 C13 C12 . . 123.5(5) ?
C14 C13 H13 . . 118.3 ?
C12 C13 H13 . . 118.3 ?
C15 C14 C13 . . 116.9(5) ?
C15 C14 C18 . . 122.0(5) ?
C13 C14 C18 . . 121.1(5) ?
C14 C15 C16 . . 122.9(5) ?
C14 C15 H15 . . 118.5 ?
C16 C15 H15 . . 118.5 ?
C11 C16 C15 . . 118.7(5) ?
C11 C16 C19 . . 124.9(5) ?
C15 C16 C19 . . 116.4(4) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C22 C21 C26 . . 118.4(4) ?
C22 C21 P1 . . 121.4(4) ?
C26 C21 P1 . . 120.0(4) ?
C23 C22 C21 . . 119.1(5) ?
C23 C22 C27 . . 116.2(4) ?
C21 C22 C27 . . 124.6(5) ?
C24 C23 C22 . . 123.0(5) ?
C24 C23 H23 . . 118.5 ?
C22 C23 H23 . . 118.5 ?
C25 C24 C23 . . 117.2(5) ?
C25 C24 C28 . . 122.0(5) ?
C23 C24 C28 . . 120.8(5) ?
C24 C25 C26 . . 123.0(5) ?
C24 C25 H25 . . 118.5 ?
C26 C25 H25 . . 118.5 ?
C25 C26 C21 . . 118.9(5) ?
C25 C26 C29 . . 117.1(4) ?
C21 C26 C29 . . 124.0(4) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C2 B1 C41 . . 118.6(4) ?
C2 B1 C31 . . 118.2(4) ?
C41 B1 C31 . . 121.5(4) ?
C36 C31 C32 . . 114.1(4) ?
C36 C31 B1 . . 122.5(4) ?
C32 C31 B1 . . 123.2(4) ?
F32 C32 C33 . . 116.9(4) ?
F32 C32 C31 . . 120.0(4) ?
C33 C32 C31 . . 123.0(5) ?
F33 C33 C34 . . 119.9(5) ?
F33 C33 C32 . . 120.1(5) ?
C34 C33 C32 . . 120.0(5) ?
F34 C34 C33 . . 120.8(5) ?
F34 C34 C35 . . 119.8(5) ?
C33 C34 C35 . . 119.4(4) ?
F35 C35 C36 . . 120.6(4) ?
F35 C35 C34 . . 120.0(4) ?
C36 C35 C34 . . 119.4(5) ?
F36 C36 C35 . . 116.1(4) ?
F36 C36 C31 . . 119.9(4) ?
C35 C36 C31 . . 124.0(5) ?
C46 C41 C42 . . 113.7(5) ?
C46 C41 B1 . . 123.0(5) ?
C42 C41 B1 . . 123.2(5) ?
F42 C42 C43 . . 116.8(5) ?
F42 C42 C41 . . 119.7(4) ?
C43 C42 C41 . . 123.4(5) ?
F43 C43 C42 . . 120.7(6) ?
F43 C43 C44 . . 119.8(5) ?
C42 C43 C44 . . 119.5(6) ?
F44 C44 C45 . . 120.3(6) ?
F44 C44 C43 . . 119.8(6) ?
C45 C44 C43 . . 120.0(5) ?
F45 C45 C46 . . 120.1(6) ?
F45 C45 C44 . . 120.3(5) ?
C46 C45 C44 . . 119.6(6) ?
F46 C46 C45 . . 116.7(5) ?
F46 C46 C41 . . 119.6(5) ?
C45 C46 C41 . . 123.7(6) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C21 P1 C1 C2 . . . . 90.3(4) ?
C11 P1 C1 C2 . . . . -152.7(4) ?
Au1 P1 C1 C2 . . . . -32.3(4) ?
P1 C1 C2 B1 . . . . -2.4(7) ?
P1 C1 C2 Si1 . . . . -179.6(2) ?
C1 P1 C11 C16 . . . . -135.8(4) ?
C21 P1 C11 C16 . . . . -23.5(5) ?
Au1 P1 C11 C16 . . . . 109.2(4) ?
C1 P1 C11 C12 . . . . 44.7(4) ?
C21 P1 C11 C12 . . . . 156.9(4) ?
Au1 P1 C11 C12 . . . . -70.4(4) ?
C16 C11 C12 C13 . . . . 5.9(7) ?
P1 C11 C12 C13 . . . . -174.6(4) ?
C16 C11 C12 C17 . . . . -172.6(5) ?
P1 C11 C12 C17 . . . . 7.0(7) ?
C11 C12 C13 C14 . . . . -1.1(8) ?
C17 C12 C13 C14 . . . . 177.4(5) ?
C12 C13 C14 C15 . . . . -2.9(8) ?
C12 C13 C14 C18 . . . . 178.8(5) ?
C13 C14 C15 C16 . . . . 2.2(8) ?
C18 C14 C15 C16 . . . . -179.5(5) ?
C12 C11 C16 C15 . . . . -6.5(7) ?
P1 C11 C16 C15 . . . . 174.0(4) ?
C12 C11 C16 C19 . . . . 171.5(5) ?
P1 C11 C16 C19 . . . . -8.0(8) ?
C14 C15 C16 C11 . . . . 2.5(8) ?
C14 C15 C16 C19 . . . . -175.7(5) ?
C1 P1 C21 C22 . . . . -131.3(4) ?
C11 P1 C21 C22 . . . . 115.1(4) ?
Au1 P1 C21 C22 . . . . -16.1(4) ?
C1 P1 C21 C26 . . . . 44.3(4) ?
C11 P1 C21 C26 . . . . -69.3(4) ?
Au1 P1 C21 C26 . . . . 159.5(3) ?
C26 C21 C22 C23 . . . . -5.3(7) ?
P1 C21 C22 C23 . . . . 170.4(4) ?
C26 C21 C22 C27 . . . . 171.4(5) ?
P1 C21 C22 C27 . . . . -12.9(7) ?
C21 C22 C23 C24 . . . . 1.5(8) ?
C27 C22 C23 C24 . . . . -175.5(5) ?
C22 C23 C24 C25 . . . . 3.5(8) ?
C22 C23 C24 C28 . . . . -177.0(5) ?
C23 C24 C25 C26 . . . . -4.7(8) ?
C28 C24 C25 C26 . . . . 175.8(5) ?
C24 C25 C26 C21 . . . . 0.9(8) ?
C24 C25 C26 C29 . . . . 178.3(5) ?
C22 C21 C26 C25 . . . . 4.1(7) ?
P1 C21 C26 C25 . . . . -171.6(4) ?
C22 C21 C26 C29 . . . . -173.1(5) ?
P1 C21 C26 C29 . . . . 11.1(7) ?
C1 C2 B1 C41 . . . . -73.4(7) ?
Si1 C2 B1 C41 . . . . 103.8(4) ?
C1 C2 B1 C31 . . . . 121.3(5) ?
Si1 C2 B1 C31 . . . . -61.4(5) ?
C2 B1 C31 C36 . . . . -37.3(7) ?
C41 B1 C31 C36 . . . . 157.9(5) ?
C2 B1 C31 C32 . . . . 136.3(5) ?
C41 B1 C31 C32 . . . . -28.5(7) ?
C36 C31 C32 F32 . . . . 177.8(5) ?
B1 C31 C32 F32 . . . . 3.7(8) ?
C36 C31 C32 C33 . . . . -0.1(8) ?
B1 C31 C32 C33 . . . . -174.2(5) ?
F32 C32 C33 F33 . . . . 0.7(8) ?
C31 C32 C33 F33 . . . . 178.7(5) ?
F32 C32 C33 C34 . . . . -178.6(5) ?
C31 C32 C33 C34 . . . . -0.5(9) ?
F33 C33 C34 F34 . . . . 0.8(9) ?
C32 C33 C34 F34 . . . . -179.9(5) ?
F33 C33 C34 C35 . . . . -178.9(5) ?
C32 C33 C34 C35 . . . . 0.4(9) ?
F34 C34 C35 F35 . . . . 0.6(8) ?
C33 C34 C35 F35 . . . . -179.7(5) ?
F34 C34 C35 C36 . . . . -179.3(5) ?
C33 C34 C35 C36 . . . . 0.4(8) ?
F35 C35 C36 F36 . . . . -0.9(7) ?
C34 C35 C36 F36 . . . . 179.0(5) ?
F35 C35 C36 C31 . . . . 178.9(5) ?
C34 C35 C36 C31 . . . . -1.2(8) ?
C32 C31 C36 F36 . . . . -179.2(4) ?
B1 C31 C36 F36 . . . . -5.1(7) ?
C32 C31 C36 C35 . . . . 1.0(7) ?
B1 C31 C36 C35 . . . . 175.1(5) ?
C2 B1 C41 C46 . . . . -20.9(7) ?
C31 B1 C41 C46 . . . . 143.9(5) ?
C2 B1 C41 C42 . . . . 156.0(5) ?
C31 B1 C41 C42 . . . . -39.2(7) ?
C46 C41 C42 F42 . . . . 179.1(4) ?
B1 C41 C42 F42 . . . . 2.0(7) ?
C46 C41 C42 C43 . . . . 1.5(7) ?
B1 C41 C42 C43 . . . . -175.6(5) ?
F42 C42 C43 F43 . . . . 0.8(8) ?
C41 C42 C43 F43 . . . . 178.5(5) ?
F42 C42 C43 C44 . . . . 179.8(5) ?
C41 C42 C43 C44 . . . . -2.5(8) ?
F43 C43 C44 F44 . . . . -0.4(8) ?
C42 C43 C44 F44 . . . . -179.4(5) ?
F43 C43 C44 C45 . . . . -179.7(5) ?
C42 C43 C44 C45 . . . . 1.3(8) ?
F44 C44 C45 F45 . . . . 0.4(8) ?
C43 C44 C45 F45 . . . . 179.7(5) ?
F44 C44 C45 C46 . . . . -178.6(5) ?
C43 C44 C45 C46 . . . . 0.7(8) ?
F45 C45 C46 F46 . . . . 0.5(7) ?
C44 C45 C46 F46 . . . . 179.5(5) ?
F45 C45 C46 C41 . . . . 179.2(5) ?
C44 C45 C46 C41 . . . . -1.8(8) ?
C42 C41 C46 F46 . . . . 179.4(4) ?
B1 C41 C46 F46 . . . . -3.5(7) ?
C42 C41 C46 C45 . . . . 0.7(7) ?
B1 C41 C46 C45 . . . . 177.8(5) ?



#=============================================================================
#  end of cif data for "erk9092" 
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
####################################################################### 
# 
# 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_erk9204
_database_code_depnum_ccdc_archive 'CCDC 1886737'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut  WWU University of Muenster
Germany
;
_audit_update_record             
;
2019-02-27 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H32 Au B F16 N O4 P S2 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         1189.59

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6920(2)
_cell_length_b                   13.3940(3)
_cell_length_c                   18.8313(4)
_cell_angle_alpha                71.7140(10)
_cell_angle_beta                 82.1690(10)
_cell_angle_gamma                73.107(2)
_cell_volume                     2218.24(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5814
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164

_exptl_absorpt_coefficient_mu    3.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.84

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Montel mirror'

_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            11394
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21

_refine_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.

A disordered half pentane molecule was found in the asymmetrical
unit and could  not be satisfactorily refined. The program 
SQUEEZE (A. L. Spek (2015) Acta Cryst., C71, 9-18) was 
therefore used to remove mathematically the effect of the
solvent. 

Two CF3 groups are disordered over two positions. Several 
restraints (SADI, SAME, ISOR and SIMU) were used in order
to improve refinement stability.
;

_reflns_number_total             7690
_reflns_number_gt                7344
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1317
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.086
_refine_ls_number_reflns         7690
_refine_ls_number_parameters     642
_refine_ls_number_restraints     126
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+12.9690P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.920
_refine_diff_density_min         -4.453
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

Collect (Nonius B.V., 1998)
;
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.30371(2) 1.08446(2) 0.29903(2) 0.02798(11) Uani d . . . 1.0 . .
P P1 0.23577(17) 1.26919(13) 0.25448(9) 0.0244(3) Uani d . . . 1.0 . .
C C1 0.0464(7) 1.3065(5) 0.2327(3) 0.0266(13) Uani d . . . 1.0 . .
C C2 0.0117(7) 1.2311(5) 0.2112(4) 0.0284(13) Uani d . . . 1.0 . .
H H2 -0.0881 1.2444 0.2044 0.034 Uiso calc U . R 1.0 . .
Si Si1 -0.1037(2) 1.42953(15) 0.24562(11) 0.0306(4) Uani d . . . 1.0 . .
C C3 -0.2166(9) 1.3840(7) 0.3311(5) 0.049(2) Uani d . . . 1.0 . .
H H3A -0.1675 1.3758 0.3755 0.074 Uiso calc U . R 1.0 . .
H H3B -0.2319 1.3138 0.3333 0.074 Uiso calc U . R 1.0 . .
H H3C -0.31 1.4382 0.3295 0.074 Uiso calc U . R 1.0 . .
C C4 -0.0374(8) 1.5425(6) 0.2533(5) 0.0429(18) Uani d . . . 1.0 . .
H H4A -0.1169 1.6091 0.2456 0.064 Uiso calc U . R 1.0 . .
H H4B 0.0403 1.5546 0.2152 0.064 Uiso calc U . R 1.0 . .
H H4C -0.0007 1.5233 0.3031 0.064 Uiso calc U . R 1.0 . .
C C5 -0.2200(8) 1.4781(6) 0.1634(5) 0.0412(17) Uani d . . . 1.0 . .
H H5A -0.3014 1.5391 0.1691 0.062 Uiso calc U . R 1.0 . .
H H5B -0.2564 1.4184 0.1607 0.062 Uiso calc U . R 1.0 . .
H H5C -0.1629 1.5021 0.1173 0.062 Uiso calc U . R 1.0 . .
C C11 0.2438(7) 1.3334(5) 0.3258(4) 0.0265(13) Uani d . . . 1.0 . .
C C12 0.3054(7) 1.4227(5) 0.3126(4) 0.0307(14) Uani d . . . 1.0 . .
C C13 0.2972(8) 1.4692(6) 0.3697(4) 0.0371(16) Uani d . . . 1.0 . .
H H13 0.3371 1.5292 0.3608 0.044 Uiso calc U . R 1.0 . .
C C14 0.2320(9) 1.4303(6) 0.4404(4) 0.0397(17) Uani d . . . 1.0 . .
C C15 0.1724(8) 1.3452(6) 0.4520(4) 0.0361(15) Uani d . . . 1.0 . .
H H15 0.1265 1.3193 0.4994 0.043 Uiso calc U . R 1.0 . .
C C16 0.1766(7) 1.2950(6) 0.3968(4) 0.0333(15) Uani d . . . 1.0 . .
C C17 0.3735(9) 1.4772(6) 0.2385(5) 0.0408(17) Uani d . . . 1.0 . .
H H17A 0.397 1.5417 0.2424 0.061 Uiso calc U . R 1.0 . .
H H17B 0.3056 1.4992 0.1989 0.061 Uiso calc U . R 1.0 . .
H H17C 0.462 1.4259 0.2265 0.061 Uiso calc U . R 1.0 . .
C C18 0.2273(13) 1.4831(8) 0.5024(5) 0.059(2) Uani d . . . 1.0 . .
H H18A 0.1823 1.4438 0.5484 0.089 Uiso calc U . R 1.0 . .
H H18B 0.1707 1.5594 0.4868 0.089 Uiso calc U . R 1.0 . .
H H18C 0.3258 1.4799 0.5117 0.089 Uiso calc U . R 1.0 . .
C C19 0.1082(9) 1.2016(6) 0.4183(4) 0.0365(16) Uani d . . . 1.0 . .
H H19A 0.0393 1.2071 0.461 0.055 Uiso calc U . R 1.0 . .
H H19B 0.1832 1.1326 0.4321 0.055 Uiso calc U . R 1.0 . .
H H19C 0.0576 1.2044 0.3758 0.055 Uiso calc U . R 1.0 . .
C C21 0.3539(7) 1.3068(5) 0.1711(4) 0.0284(13) Uani d . . . 1.0 . .
C C22 0.5023(7) 1.2564(5) 0.1779(4) 0.0290(14) Uani d . . . 1.0 . .
C C23 0.5951(8) 1.2661(6) 0.1139(4) 0.0343(15) Uani d . . . 1.0 . .
H H23 0.695 1.2304 0.119 0.041 Uiso calc U . R 1.0 . .
C C24 0.5465(8) 1.3257(6) 0.0435(4) 0.0346(15) Uani d . . . 1.0 . .
C C25 0.4014(8) 1.3804(6) 0.0382(4) 0.0355(15) Uani d . . . 1.0 . .
H H25 0.367 1.4241 -0.0097 0.043 Uiso calc U . R 1.0 . .
C C26 0.3028(7) 1.3741(5) 0.1003(4) 0.0299(14) Uani d . . . 1.0 . .
C C27 0.5730(7) 1.1954(6) 0.2527(4) 0.0363(16) Uani d . . . 1.0 . .
H H27A 0.5858 1.117 0.2627 0.054 Uiso calc U . R 1.0 . .
H H27B 0.5112 1.2203 0.2929 0.054 Uiso calc U . R 1.0 . .
H H27C 0.6673 1.2097 0.2505 0.054 Uiso calc U . R 1.0 . .
C C28 0.6452(9) 1.3296(7) -0.0263(4) 0.0473(19) Uani d . . . 1.0 . .
H H28A 0.7359 1.3413 -0.0177 0.071 Uiso calc U . R 1.0 . .
H H28B 0.5983 1.3895 -0.0682 0.071 Uiso calc U . R 1.0 . .
H H28C 0.6652 1.2605 -0.0383 0.071 Uiso calc U . R 1.0 . .
C C29 0.1512(8) 1.4434(6) 0.0864(4) 0.0359(15) Uani d . . . 1.0 . .
H H29A 0.1487 1.497 0.0369 0.054 Uiso calc U . R 1.0 . .
H H29B 0.1177 1.4814 0.1249 0.054 Uiso calc U . R 1.0 . .
H H29C 0.0881 1.3972 0.0883 0.054 Uiso calc U . R 1.0 . .
B B1 0.1117(8) 1.1230(6) 0.1952(5) 0.0321(16) Uani d . . . 1.0 . .
C C31 0.0762(7) 1.0108(6) 0.2357(4) 0.0314(14) Uani d . . . 1.0 . .
F F32 -0.0773(5) 1.0835(3) 0.3265(2) 0.0387(9) Uani d . . . 1.0 . .
C C32 -0.0194(7) 0.9992(6) 0.2985(4) 0.0307(14) Uani d . . . 1.0 . .
F F33 -0.1475(6) 0.8971(4) 0.3959(3) 0.0527(12) Uani d . . . 1.0 . .
C C33 -0.0590(9) 0.9042(6) 0.3345(4) 0.0399(16) Uani d . . . 1.0 . .
F F34 -0.0359(7) 0.7210(4) 0.3447(3) 0.0674(16) Uani d . . . 1.0 . .
C C34 -0.0005(10) 0.8138(6) 0.3093(5) 0.0457(19) Uani d . . . 1.0 . .
F F35 0.1476(6) 0.7334(4) 0.2219(3) 0.0616(14) Uani d . . . 1.0 . .
C C35 0.0922(9) 0.8208(6) 0.2465(5) 0.0425(18) Uani d . . . 1.0 . .
F F36 0.2171(5) 0.9188(3) 0.1498(2) 0.0436(10) Uani d . . . 1.0 . .
C C36 0.1291(8) 0.9172(6) 0.2110(4) 0.0374(16) Uani d . . . 1.0 . .
C C41 0.1963(8) 1.1419(5) 0.1157(4) 0.0319(14) Uani d . . . 1.0 . .
F F42 -0.0229(5) 1.2544(4) 0.0606(3) 0.0538(12) Uani d . . . 1.0 . .
C C42 0.1217(9) 1.2099(6) 0.0533(5) 0.0436(18) Uani d . . . 1.0 . .
F F43 0.1015(8) 1.2993(5) -0.0763(3) 0.0814(19) Uani d . . . 1.0 . .
C C43 0.1845(11) 1.2338(7) -0.0181(4) 0.052(2) Uani d . . . 1.0 . .
C C44 0.3296(11) 1.1919(7) -0.0294(5) 0.056(2) Uani d . . . 1.0 . .
F F44 0.3921(8) 1.2162(6) -0.0982(3) 0.084(2) Uani d . . . 1.0 . .
F F45 0.5518(5) 1.0819(4) 0.0194(3) 0.0571(13) Uani d . . . 1.0 . .
C C45 0.4079(9) 1.1244(7) 0.0297(5) 0.046(2) Uani d . . . 1.0 . .
F F46 0.4275(5) 1.0320(4) 0.1564(2) 0.0442(10) Uani d . . . 1.0 . .
C C46 0.3431(8) 1.0994(6) 0.1012(4) 0.0353(15) Uani d . . . 1.0 . .
N N1 0.3839(6) 0.9138(4) 0.3576(3) 0.0324(12) Uani d . . . 1.0 . .
S S1 0.5478(2) 0.84780(15) 0.33956(11) 0.0402(4) Uani d . . . 1.0 . .
O O1 0.6162(6) 0.7768(5) 0.4063(3) 0.0546(15) Uani d . . . 1.0 . .
O O2 0.6147(6) 0.9225(5) 0.2862(3) 0.0534(15) Uani d . . . 1.0 . .
C C51 0.5304(7) 0.7565(7) 0.2887(4) 0.061(3) Uani d . . D 1.0 . .
F F1 0.528(2) 0.6596(8) 0.3345(7) 0.087(5) Uani d U P D 0.62(3) A 1
F F2 0.6538(11) 0.7405(17) 0.2476(9) 0.083(5) Uani d U P D 0.62(3) A 1
F F3 0.4242(15) 0.7942(15) 0.2427(10) 0.069(5) Uani d U P D 0.62(3) A 1
F F1A 0.442(3) 0.693(2) 0.3228(13) 0.086(7) Uani d U P D 0.38(3) A 2
F F2A 0.647(2) 0.693(2) 0.2646(16) 0.086(7) Uani d U P D 0.38(3) A 2
F F3A 0.455(2) 0.8177(17) 0.2285(10) 0.044(5) Uani d U P D 0.38(3) A 2
S S2 0.2898(2) 0.85926(14) 0.42934(11) 0.0373(4) Uani d . . . 1.0 . .
O O3 0.3030(9) 0.7484(5) 0.4377(5) 0.079(2) Uani d . . . 1.0 . .
O O4 0.1511(6) 0.9349(5) 0.4270(3) 0.0448(13) Uani d . . . 1.0 . .
C C52 0.3661(7) 0.8606(6) 0.5129(4) 0.061(3) Uani d . . D 1.0 . .
F F4 0.448(2) 0.9277(16) 0.4979(9) 0.091(5) Uani d U P D 0.59(2) B 1
F F5 0.2687(18) 0.8861(16) 0.5646(10) 0.075(5) Uani d U P D 0.59(2) B 1
F F6 0.4529(11) 0.7621(9) 0.5416(5) 0.057(4) Uani d U P D 0.59(2) B 1
F F4A 0.372(3) 0.9633(11) 0.4998(11) 0.081(6) Uani d U P D 0.41(2) B 2
F F5A 0.259(2) 0.8521(18) 0.5638(11) 0.053(5) Uani d U P D 0.41(2) B 2
F F6A 0.4991(15) 0.815(2) 0.5346(13) 0.099(8) Uani d U P D 0.41(2) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 N1 . 2.160(6) ?
Au1 P1 . 2.2717(16) ?
Au1 B1 . 2.712(8) ?
P1 C1 . 1.824(7) ?
P1 C11 . 1.828(7) ?
P1 C21 . 1.838(7) ?
C1 C2 . 1.339(9) ?
C1 Si1 . 1.911(6) ?
C2 B1 . 1.582(10) ?
C2 H2 . 0.95 ?
Si1 C4 . 1.857(8) ?
Si1 C3 . 1.858(8) ?
Si1 C5 . 1.873(8) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C11 C16 . 1.415(10) ?
C11 C12 . 1.427(9) ?
C12 C13 . 1.385(10) ?
C12 C17 . 1.518(10) ?
C13 C14 . 1.403(11) ?
C13 H13 . 0.95 ?
C14 C15 . 1.369(11) ?
C14 C18 . 1.533(11) ?
C15 C16 . 1.393(10) ?
C15 H15 . 0.95 ?
C16 C19 . 1.503(10) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C22 . 1.405(9) ?
C21 C26 . 1.415(10) ?
C22 C23 . 1.398(10) ?
C22 C27 . 1.528(9) ?
C23 C24 . 1.381(10) ?
C23 H23 . 0.95 ?
C24 C25 . 1.385(10) ?
C24 C28 . 1.513(9) ?
C25 C26 . 1.403(10) ?
C25 H25 . 0.95 ?
C26 C29 . 1.500(10) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
B1 C31 . 1.572(10) ?
B1 C41 . 1.588(10) ?
C31 C32 . 1.397(10) ?
C31 C36 . 1.405(10) ?
F32 C32 . 1.339(8) ?
C32 C33 . 1.378(10) ?
F33 C33 . 1.337(9) ?
C33 C34 . 1.380(11) ?
F34 C34 . 1.331(9) ?
C34 C35 . 1.379(12) ?
F35 C35 . 1.335(9) ?
C35 C36 . 1.379(11) ?
F36 C36 . 1.336(8) ?
C41 C42 . 1.382(11) ?
C41 C46 . 1.395(10) ?
F42 C42 . 1.360(10) ?
C42 C43 . 1.380(11) ?
F43 C43 . 1.357(10) ?
C43 C44 . 1.369(14) ?
C44 F44 . 1.336(9) ?
C44 C45 . 1.353(14) ?
F45 C45 . 1.357(10) ?
C45 C46 . 1.388(10) ?
F46 C46 . 1.334(9) ?
N1 S2 . 1.619(6) ?
N1 S1 . 1.626(6) ?
S1 O2 . 1.413(6) ?
S1 O1 . 1.426(6) ?
S1 C51 . 1.828(11) ?
C51 F3 . 1.316(9) ?
C51 F1 . 1.319(8) ?
C51 F2A . 1.328(10) ?
C51 F2 . 1.333(8) ?
C51 F3A . 1.337(10) ?
C51 F1A . 1.345(10) ?
S2 O3 . 1.412(7) ?
S2 O4 . 1.425(6) ?
S2 C52 . 1.835(9) ?
C52 F4 . 1.306(8) ?
C52 F5 . 1.314(8) ?
C52 F6A . 1.316(10) ?
C52 F5A . 1.318(9) ?
C52 F6 . 1.331(8) ?
C52 F4A . 1.335(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Au1 P1 . . 169.64(17) ?
N1 Au1 B1 . . 113.5(2) ?
P1 Au1 B1 . . 76.46(17) ?
C1 P1 C11 . . 106.5(3) ?
C1 P1 C21 . . 112.6(3) ?
C11 P1 C21 . . 112.9(3) ?
C1 P1 Au1 . . 106.4(2) ?
C11 P1 Au1 . . 111.6(2) ?
C21 P1 Au1 . . 106.6(2) ?
C2 C1 P1 . . 113.0(5) ?
C2 C1 Si1 . . 118.6(5) ?
P1 C1 Si1 . . 128.1(4) ?
C1 C2 B1 . . 129.8(6) ?
C1 C2 H2 . . 115.1 ?
B1 C2 H2 . . 115.1 ?
C4 Si1 C3 . . 109.2(4) ?
C4 Si1 C5 . . 110.2(4) ?
C3 Si1 C5 . . 107.6(4) ?
C4 Si1 C1 . . 114.0(3) ?
C3 Si1 C1 . . 108.8(3) ?
C5 Si1 C1 . . 106.9(3) ?
Si1 C3 H3A . . 109.5 ?
Si1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
Si1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
Si1 C4 H4A . . 109.5 ?
Si1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
Si1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Si1 C5 H5A . . 109.5 ?
Si1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
Si1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C16 C11 C12 . . 119.0(6) ?
C16 C11 P1 . . 116.8(5) ?
C12 C11 P1 . . 124.1(5) ?
C13 C12 C11 . . 118.9(6) ?
C13 C12 C17 . . 115.7(6) ?
C11 C12 C17 . . 125.4(6) ?
C12 C13 C14 . . 122.1(7) ?
C12 C13 H13 . . 118.9 ?
C14 C13 H13 . . 118.9 ?
C15 C14 C13 . . 118.2(6) ?
C15 C14 C18 . . 121.4(7) ?
C13 C14 C18 . . 120.4(7) ?
C14 C15 C16 . . 122.5(7) ?
C14 C15 H15 . . 118.8 ?
C16 C15 H15 . . 118.8 ?
C15 C16 C11 . . 119.3(7) ?
C15 C16 C19 . . 116.2(6) ?
C11 C16 C19 . . 124.5(6) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C22 C21 C26 . . 119.2(6) ?
C22 C21 P1 . . 116.6(5) ?
C26 C21 P1 . . 123.9(5) ?
C23 C22 C21 . . 119.6(6) ?
C23 C22 C27 . . 116.4(6) ?
C21 C22 C27 . . 123.9(6) ?
C24 C23 C22 . . 122.2(7) ?
C24 C23 H23 . . 118.9 ?
C22 C23 H23 . . 118.9 ?
C23 C24 C25 . . 117.6(6) ?
C23 C24 C28 . . 122.1(7) ?
C25 C24 C28 . . 120.3(7) ?
C24 C25 C26 . . 122.9(7) ?
C24 C25 H25 . . 118.5 ?
C26 C25 H25 . . 118.5 ?
C25 C26 C21 . . 118.3(6) ?
C25 C26 C29 . . 116.7(6) ?
C21 C26 C29 . . 125.0(6) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C31 B1 C2 . . 120.0(6) ?
C31 B1 C41 . . 120.4(6) ?
C2 B1 C41 . . 114.2(6) ?
C31 B1 Au1 . . 91.1(4) ?
C2 B1 Au1 . . 95.0(4) ?
C41 B1 Au1 . . 107.3(5) ?
C32 C31 C36 . . 114.6(6) ?
C32 C31 B1 . . 120.9(6) ?
C36 C31 B1 . . 124.5(6) ?
F32 C32 C33 . . 116.7(6) ?
F32 C32 C31 . . 119.8(6) ?
C33 C32 C31 . . 123.5(6) ?
F33 C33 C32 . . 120.7(7) ?
F33 C33 C34 . . 119.7(7) ?
C32 C33 C34 . . 119.5(7) ?
F34 C34 C35 . . 120.4(7) ?
F34 C34 C33 . . 119.9(8) ?
C35 C34 C33 . . 119.7(7) ?
F35 C35 C36 . . 120.8(7) ?
F35 C35 C34 . . 119.5(7) ?
C36 C35 C34 . . 119.6(7) ?
F36 C36 C35 . . 116.4(7) ?
F36 C36 C31 . . 120.5(6) ?
C35 C36 C31 . . 123.1(7) ?
C42 C41 C46 . . 114.5(7) ?
C42 C41 B1 . . 118.7(6) ?
C46 C41 B1 . . 126.8(6) ?
F42 C42 C43 . . 116.6(7) ?
F42 C42 C41 . . 119.6(7) ?
C43 C42 C41 . . 123.7(8) ?
F43 C43 C44 . . 120.8(8) ?
F43 C43 C42 . . 119.5(9) ?
C44 C43 C42 . . 119.7(8) ?
F44 C44 C45 . . 120.7(9) ?
F44 C44 C43 . . 120.2(9) ?
C45 C44 C43 . . 119.1(7) ?
C44 C45 F45 . . 119.8(7) ?
C44 C45 C46 . . 120.8(8) ?
F45 C45 C46 . . 119.4(8) ?
F46 C46 C45 . . 117.1(7) ?
F46 C46 C41 . . 120.6(6) ?
C45 C46 C41 . . 122.3(7) ?
S2 N1 S1 . . 120.2(4) ?
S2 N1 Au1 . . 118.6(3) ?
S1 N1 Au1 . . 120.2(3) ?
O2 S1 O1 . . 121.6(4) ?
O2 S1 N1 . . 107.9(3) ?
O1 S1 N1 . . 111.5(3) ?
O2 S1 C51 . . 104.0(4) ?
O1 S1 C51 . . 104.5(4) ?
N1 S1 C51 . . 105.9(3) ?
F3 C51 F1 . . 110.9(12) ?
F3 C51 F2 . . 107.5(11) ?
F1 C51 F2 . . 105.5(10) ?
F2A C51 F3A . . 106.6(15) ?
F2A C51 F1A . . 106.4(15) ?
F3A C51 F1A . . 99.1(15) ?
F3 C51 S1 . . 116.2(10) ?
F1 C51 S1 . . 111.4(8) ?
F2A C51 S1 . . 120.3(15) ?
F2 C51 S1 . . 104.5(9) ?
F3A C51 S1 . . 107.5(11) ?
F1A C51 S1 . . 114.6(10) ?
O3 S2 O4 . . 120.6(4) ?
O3 S2 N1 . . 112.8(4) ?
O4 S2 N1 . . 106.1(3) ?
O3 S2 C52 . . 105.5(5) ?
O4 S2 C52 . . 103.9(3) ?
N1 S2 C52 . . 106.9(3) ?
F4 C52 F5 . . 106.9(12) ?
F6A C52 F5A . . 118.3(16) ?
F4 C52 F6 . . 105.4(11) ?
F5 C52 F6 . . 109.2(11) ?
F6A C52 F4A . . 95.9(14) ?
F5A C52 F4A . . 103.3(13) ?
F4 C52 S2 . . 113.0(8) ?
F5 C52 S2 . . 113.9(11) ?
F6A C52 S2 . . 127.7(11) ?
F5A C52 S2 . . 102.7(12) ?
F6 C52 S2 . . 108.0(7) ?
F4A C52 S2 . . 105.1(9) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 P1 C1 C2 . . . . -150.4(5) ?
C21 P1 C1 C2 . . . . 85.3(5) ?
Au1 P1 C1 C2 . . . . -31.2(5) ?
C11 P1 C1 Si1 . . . . 23.6(5) ?
C21 P1 C1 Si1 . . . . -100.7(4) ?
Au1 P1 C1 Si1 . . . . 142.9(3) ?
P1 C1 C2 B1 . . . . -6.3(9) ?
Si1 C1 C2 B1 . . . . 179.1(6) ?
C1 P1 C11 C16 . . . . 66.5(6) ?
C21 P1 C11 C16 . . . . -169.3(5) ?
Au1 P1 C11 C16 . . . . -49.2(5) ?
C1 P1 C11 C12 . . . . -109.6(6) ?
C21 P1 C11 C12 . . . . 14.5(7) ?
Au1 P1 C11 C12 . . . . 134.6(5) ?
C16 C11 C12 C13 . . . . -0.1(10) ?
P1 C11 C12 C13 . . . . 176.0(5) ?
C16 C11 C12 C17 . . . . -176.4(7) ?
P1 C11 C12 C17 . . . . -0.3(10) ?
C11 C12 C13 C14 . . . . 0.8(10) ?
C17 C12 C13 C14 . . . . 177.5(7) ?
C12 C13 C14 C15 . . . . -1.3(11) ?
C12 C13 C14 C18 . . . . 179.1(8) ?
C13 C14 C15 C16 . . . . 1.2(11) ?
C18 C14 C15 C16 . . . . -179.3(8) ?
C14 C15 C16 C11 . . . . -0.5(11) ?
C14 C15 C16 C19 . . . . 179.2(7) ?
C12 C11 C16 C15 . . . . -0.1(10) ?
P1 C11 C16 C15 . . . . -176.4(5) ?
C12 C11 C16 C19 . . . . -179.7(7) ?
P1 C11 C16 C19 . . . . 3.9(9) ?
C1 P1 C21 C22 . . . . -163.2(5) ?
C11 P1 C21 C22 . . . . 76.0(6) ?
Au1 P1 C21 C22 . . . . -46.9(5) ?
C1 P1 C21 C26 . . . . 10.6(7) ?
C11 P1 C21 C26 . . . . -110.1(6) ?
Au1 P1 C21 C26 . . . . 127.0(5) ?
C26 C21 C22 C23 . . . . -5.3(10) ?
P1 C21 C22 C23 . . . . 168.8(5) ?
C26 C21 C22 C27 . . . . 171.1(6) ?
P1 C21 C22 C27 . . . . -14.8(9) ?
C21 C22 C23 C24 . . . . 1.3(10) ?
C27 C22 C23 C24 . . . . -175.4(7) ?
C22 C23 C24 C25 . . . . 2.6(11) ?
C22 C23 C24 C28 . . . . -175.6(7) ?
C23 C24 C25 C26 . . . . -2.5(11) ?
C28 C24 C25 C26 . . . . 175.8(7) ?
C24 C25 C26 C21 . . . . -1.5(10) ?
C24 C25 C26 C29 . . . . 176.3(7) ?
C22 C21 C26 C25 . . . . 5.4(10) ?
P1 C21 C26 C25 . . . . -168.3(5) ?
C22 C21 C26 C29 . . . . -172.2(6) ?
P1 C21 C26 C29 . . . . 14.0(10) ?
C1 C2 B1 C31 . . . . 126.6(8) ?
C1 C2 B1 C41 . . . . -79.1(9) ?
C1 C2 B1 Au1 . . . . 32.4(8) ?
C2 B1 C31 C32 . . . . -15.8(10) ?
C41 B1 C31 C32 . . . . -168.5(6) ?
Au1 B1 C31 C32 . . . . 80.7(6) ?
C2 B1 C31 C36 . . . . 160.8(7) ?
C41 B1 C31 C36 . . . . 8.0(11) ?
Au1 B1 C31 C36 . . . . -102.8(7) ?
C36 C31 C32 F32 . . . . -179.6(6) ?
B1 C31 C32 F32 . . . . -2.7(10) ?
C36 C31 C32 C33 . . . . 0.5(10) ?
B1 C31 C32 C33 . . . . 177.4(7) ?
F32 C32 C33 F33 . . . . -2.1(11) ?
C31 C32 C33 F33 . . . . 177.8(7) ?
F32 C32 C33 C34 . . . . -178.6(7) ?
C31 C32 C33 C34 . . . . 1.3(12) ?
F33 C33 C34 F34 . . . . 2.1(12) ?
C32 C33 C34 F34 . . . . 178.7(7) ?
F33 C33 C34 C35 . . . . -179.2(7) ?
C32 C33 C34 C35 . . . . -2.7(12) ?
F34 C34 C35 F35 . . . . -0.7(13) ?
C33 C34 C35 F35 . . . . -179.4(8) ?
F34 C34 C35 C36 . . . . -179.2(8) ?
C33 C34 C35 C36 . . . . 2.1(13) ?
F35 C35 C36 F36 . . . . 2.8(12) ?
C34 C35 C36 F36 . . . . -178.8(7) ?
F35 C35 C36 C31 . . . . -178.6(7) ?
C34 C35 C36 C31 . . . . -0.1(13) ?
C32 C31 C36 F36 . . . . 177.4(6) ?
B1 C31 C36 F36 . . . . 0.7(11) ?
C32 C31 C36 C35 . . . . -1.1(11) ?
B1 C31 C36 C35 . . . . -177.9(7) ?
C31 B1 C41 C42 . . . . 108.2(8) ?
C2 B1 C41 C42 . . . . -46.0(9) ?
Au1 B1 C41 C42 . . . . -150.0(6) ?
C31 B1 C41 C46 . . . . -74.2(10) ?
C2 B1 C41 C46 . . . . 131.5(7) ?
Au1 B1 C41 C46 . . . . 27.6(8) ?
C46 C41 C42 F42 . . . . 178.7(7) ?
B1 C41 C42 F42 . . . . -3.4(11) ?
C46 C41 C42 C43 . . . . 0.9(12) ?
B1 C41 C42 C43 . . . . 178.8(8) ?
F42 C42 C43 F43 . . . . 0.4(12) ?
C41 C42 C43 F43 . . . . 178.2(8) ?
F42 C42 C43 C44 . . . . 179.8(8) ?
C41 C42 C43 C44 . . . . -2.3(14) ?
F43 C43 C44 F44 . . . . 0.8(14) ?
C42 C43 C44 F44 . . . . -178.7(8) ?
F43 C43 C44 C45 . . . . -178.1(8) ?
C42 C43 C44 C45 . . . . 2.4(14) ?
F44 C44 C45 F45 . . . . 0.8(13) ?
C43 C44 C45 F45 . . . . 179.7(8) ?
F44 C44 C45 C46 . . . . 179.9(8) ?
C43 C44 C45 C46 . . . . -1.3(14) ?
C44 C45 C46 F46 . . . . 179.8(7) ?
F45 C45 C46 F46 . . . . -1.2(11) ?
C44 C45 C46 C41 . . . . -0.1(12) ?
F45 C45 C46 C41 . . . . 178.9(7) ?
C42 C41 C46 F46 . . . . -179.6(7) ?
B1 C41 C46 F46 . . . . 2.7(11) ?
C42 C41 C46 C45 . . . . 0.3(11) ?
B1 C41 C46 C45 . . . . -177.4(7) ?
S2 N1 S1 O2 . . . . -166.4(4) ?
Au1 N1 S1 O2 . . . . 2.5(5) ?
S2 N1 S1 O1 . . . . -30.4(6) ?
Au1 N1 S1 O1 . . . . 138.5(4) ?
S2 N1 S1 C51 . . . . 82.7(5) ?
Au1 N1 S1 C51 . . . . -108.4(4) ?
O2 S1 C51 F3 . . . . -78.0(12) ?
O1 S1 C51 F3 . . . . 153.5(12) ?
N1 S1 C51 F3 . . . . 35.6(12) ?
O2 S1 C51 F1 . . . . 153.6(11) ?
O1 S1 C51 F1 . . . . 25.1(11) ?
N1 S1 C51 F1 . . . . -92.8(11) ?
O2 S1 C51 F2A . . . . 65.0(16) ?
O1 S1 C51 F2A . . . . -63.4(16) ?
N1 S1 C51 F2A . . . . 178.6(16) ?
O2 S1 C51 F2 . . . . 40.2(10) ?
O1 S1 C51 F2 . . . . -88.3(10) ?
N1 S1 C51 F2 . . . . 153.8(9) ?
O2 S1 C51 F3A . . . . -57.1(12) ?
O1 S1 C51 F3A . . . . 174.4(12) ?
N1 S1 C51 F3A . . . . 56.5(12) ?
O2 S1 C51 F1A . . . . -166.1(18) ?
O1 S1 C51 F1A . . . . 65.4(18) ?
N1 S1 C51 F1A . . . . -52.5(18) ?
S1 N1 S2 O3 . . . . -43.1(6) ?
Au1 N1 S2 O3 . . . . 147.8(5) ?
S1 N1 S2 O4 . . . . -177.2(4) ?
Au1 N1 S2 O4 . . . . 13.8(5) ?
S1 N1 S2 C52 . . . . 72.4(5) ?
Au1 N1 S2 C52 . . . . -96.7(4) ?
O3 S2 C52 F4 . . . . 137.4(12) ?
O4 S2 C52 F4 . . . . -94.8(12) ?
N1 S2 C52 F4 . . . . 17.1(12) ?
O3 S2 C52 F5 . . . . -100.3(11) ?
O4 S2 C52 F5 . . . . 27.5(11) ?
N1 S2 C52 F5 . . . . 139.4(11) ?
O3 S2 C52 F6A . . . . 61.4(19) ?
O4 S2 C52 F6A . . . . -170.8(19) ?
N1 S2 C52 F6A . . . . -58.9(19) ?
O3 S2 C52 F5A . . . . -80.7(11) ?
O4 S2 C52 F5A . . . . 47.1(11) ?
N1 S2 C52 F5A . . . . 159.0(11) ?
O3 S2 C52 F6 . . . . 21.2(7) ?
O4 S2 C52 F6 . . . . 149.0(6) ?
N1 S2 C52 F6 . . . . -99.0(7) ?
O3 S2 C52 F4A . . . . 171.6(12) ?
O4 S2 C52 F4A . . . . -60.7(12) ?
N1 S2 C52 F4A . . . . 51.3(12) ?



#=============================================================================
#  end of cif data for "erk9204" 
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
####################################################################### 
# 
# 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_erk9161
_database_code_depnum_ccdc_archive 'CCDC 1886736'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch-Chemisches Institut, WWU University of M?nster
Germany
;
_audit_update_record             
;
2018-12-21 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.1-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H32 Au B F16 N O4 P S2 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         1189.59

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.0501(18)
_cell_length_b                   10.3111(5)
_cell_length_c                   23.3236(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.2240(10)
_cell_angle_gamma                90
_cell_volume                     9211.6(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9616
_cell_measurement_theta_min      2.5858
_cell_measurement_theta_max      27.1236
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.078
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4656

_exptl_absorpt_coefficient_mu    3.449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            115238
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_full        27.20
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_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.

A badly disordered half pentane molecule was found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (A. L. Spek J. Appl. Cryst., 2003, 36, 7-13) was therefore used to
remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecule. 

The triflimide group was found disordered over two positions. Several 
restraints (SADI, SAME, ISOR and SIMU) were used in order to improve 
refinement stability.
;

_reflns_number_total             10215
_reflns_number_gt                9290
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0552
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.175
_refine_ls_number_reflns         10215
_refine_ls_number_parameters     713
_refine_ls_number_restraints     273
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0082P)²+38.3635P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.859
_refine_diff_density_min         -1.979
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.64317(2) 0.45834(2) 0.47856(2) 0.01499(4) Uani d . . . 1.0 . .
P P1 0.64697(2) 0.37766(7) 0.56851(3) 0.01367(14) Uani d . . . 1.0 . .
Si Si1 0.66589(2) -0.05145(8) 0.54088(4) 0.02024(17) Uani d . . . 1.0 . .
B B1 0.61345(9) 0.1275(3) 0.48068(15) 0.0196(7) Uani d . . . 1.0 . .
C C1 0.66084(7) 0.2083(3) 0.56901(12) 0.0156(6) Uani d . . . 1.0 . .
H H1 0.6802 0.1824 0.5981 0.019 Uiso calc U . R 1.0 . .
C C2 0.64566(8) 0.1190(3) 0.53145(12) 0.0167(6) Uani d . . . 1.0 . .
C C3 0.67858(10) -0.0838(3) 0.62060(14) 0.0303(8) Uani d . . . 1.0 . .
H H3A 0.6899 -0.1688 0.6268 0.046 Uiso calc U . R 1.0 . .
H H3B 0.6577 -0.0832 0.6381 0.046 Uiso calc U . R 1.0 . .
H H3C 0.6948 -0.0166 0.6389 0.046 Uiso calc U . R 1.0 . .
C C4 0.70445(9) -0.0486(3) 0.50503(14) 0.0271(7) Uani d . . . 1.0 . .
H H4A 0.7198 0.0235 0.5207 0.041 Uiso calc U . R 1.0 . .
H H4B 0.6966 -0.0374 0.4628 0.041 Uiso calc U . R 1.0 . .
H H4C 0.7173 -0.1305 0.5127 0.041 Uiso calc U . R 1.0 . .
C C5 0.63369(9) -0.1764(3) 0.50660(16) 0.0318(8) Uani d . . . 1.0 . .
H H5A 0.6441 -0.2628 0.5134 0.048 Uiso calc U . R 1.0 . .
H H5B 0.6273 -0.1604 0.4645 0.048 Uiso calc U . R 1.0 . .
H H5C 0.6128 -0.1714 0.5239 0.048 Uiso calc U . R 1.0 . .
C C11 0.68214(8) 0.4657(3) 0.61642(12) 0.0195(6) Uani d . . . 1.0 . .
C C12 0.67550(9) 0.5583(3) 0.65773(12) 0.0226(7) Uani d . . . 1.0 . .
C C13 0.70401(10) 0.6128(3) 0.69558(13) 0.0318(8) Uani d . . . 1.0 . .
H H13 0.6997 0.6728 0.7243 0.038 Uiso calc U . R 1.0 . .
C C14 0.73818(10) 0.5831(4) 0.69295(15) 0.0382(10) Uani d . . . 1.0 . .
C C15 0.74387(9) 0.5011(4) 0.64933(16) 0.0360(9) Uani d . . . 1.0 . .
H H15 0.7672 0.4841 0.6456 0.043 Uiso calc U . R 1.0 . .
C C16 0.71679(8) 0.4416(3) 0.61011(14) 0.0268(7) Uani d . . . 1.0 . .
C C17 0.63985(9) 0.6068(3) 0.66270(14) 0.0287(8) Uani d . . . 1.0 . .
H H17A 0.6288 0.5446 0.6852 0.043 Uiso calc U . R 1.0 . .
H H17B 0.6255 0.6165 0.6235 0.043 Uiso calc U . R 1.0 . .
H H17C 0.6421 0.691 0.6826 0.043 Uiso calc U . R 1.0 . .
C C18 0.76827(12) 0.6419(5) 0.73625(18) 0.0590(14) Uani d . . . 1.0 . .
H H18A 0.7751 0.583 0.7695 0.089 Uiso calc U . R 1.0 . .
H H18B 0.761 0.7253 0.7501 0.089 Uiso calc U . R 1.0 . .
H H18C 0.7882 0.6554 0.7171 0.089 Uiso calc U . R 1.0 . .
C C19 0.72664(9) 0.3627(4) 0.56140(17) 0.0366(9) Uani d . . . 1.0 . .
H H19A 0.7482 0.3973 0.5517 0.055 Uiso calc U . R 1.0 . .
H H19B 0.7078 0.3672 0.5269 0.055 Uiso calc U . R 1.0 . .
H H19C 0.7303 0.2722 0.5739 0.055 Uiso calc U . R 1.0 . .
C C21 0.60811(7) 0.3676(3) 0.60110(12) 0.0154(6) Uani d . . . 1.0 . .
C C22 0.61011(8) 0.2972(3) 0.65330(12) 0.0177(6) Uani d . . . 1.0 . .
C C23 0.57998(8) 0.2793(3) 0.67585(12) 0.0212(6) Uani d . . . 1.0 . .
H H23 0.5813 0.23 0.7106 0.025 Uiso calc U . R 1.0 . .
C C24 0.54823(8) 0.3305(3) 0.64942(13) 0.0229(7) Uani d . . . 1.0 . .
C C25 0.54684(8) 0.4047(3) 0.59910(13) 0.0211(6) Uani d . . . 1.0 . .
H H25 0.5252 0.4428 0.5812 0.025 Uiso calc U . R 1.0 . .
C C26 0.57600(8) 0.4250(3) 0.57405(12) 0.0168(6) Uani d . . . 1.0 . .
C C27 0.64333(8) 0.2390(3) 0.68828(12) 0.0196(6) Uani d . . . 1.0 . .
H H27A 0.6418 0.2362 0.7297 0.029 Uiso calc U . R 1.0 . .
H H27B 0.6633 0.2922 0.6834 0.029 Uiso calc U . R 1.0 . .
H H27C 0.6463 0.1508 0.6744 0.029 Uiso calc U . R 1.0 . .
C C28 0.51558(9) 0.3096(4) 0.67407(15) 0.0347(9) Uani d . . . 1.0 . .
H H28A 0.5199 0.242 0.7041 0.052 Uiso calc U . R 1.0 . .
H H28B 0.4964 0.2828 0.6426 0.052 Uiso calc U . R 1.0 . .
H H28C 0.5093 0.3906 0.6914 0.052 Uiso calc U . R 1.0 . .
C C29 0.57101(8) 0.5092(3) 0.52004(13) 0.0227(7) Uani d . . . 1.0 . .
H H29A 0.547 0.5417 0.5113 0.034 Uiso calc U . R 1.0 . .
H H29B 0.5756 0.458 0.4869 0.034 Uiso calc U . R 1.0 . .
H H29C 0.5873 0.5825 0.5269 0.034 Uiso calc U . R 1.0 . .
C C31 0.61836(9) 0.1094(3) 0.41552(13) 0.0249(7) Uani d . . . 1.0 . .
C C32 0.64807(10) 0.1519(3) 0.39635(14) 0.0287(8) Uani d . . . 1.0 . .
C C33 0.65257(12) 0.1388(4) 0.33902(16) 0.0401(10) Uani d . . . 1.0 . .
C C34 0.62747(14) 0.0784(4) 0.29932(15) 0.0484(12) Uani d . . . 1.0 . .
C C35 0.59812(12) 0.0315(4) 0.31564(15) 0.0444(11) Uani d . . . 1.0 . .
C C36 0.59373(10) 0.0490(3) 0.37269(14) 0.0320(8) Uani d . . . 1.0 . .
C C41 0.57596(8) 0.1334(3) 0.49594(13) 0.0219(6) Uani d . . . 1.0 . .
C C42 0.56798(8) 0.0775(3) 0.54587(14) 0.0241(7) Uani d . . . 1.0 . .
C C43 0.53522(9) 0.0826(3) 0.55989(15) 0.0296(8) Uani d . . . 1.0 . .
C C44 0.50919(9) 0.1506(4) 0.52412(17) 0.0344(9) Uani d . . . 1.0 . .
C C45 0.51569(9) 0.2097(4) 0.47474(16) 0.0336(8) Uani d . . . 1.0 . .
C C46 0.54820(9) 0.1998(3) 0.46079(14) 0.0276(7) Uani d . . . 1.0 . .
F F32 0.67394(5) 0.21167(19) 0.43316(8) 0.0323(5) Uani d . . . 1.0 . .
F F33 0.68131(7) 0.1855(2) 0.32280(10) 0.0566(7) Uani d . . . 1.0 . .
F F34 0.63170(9) 0.0646(3) 0.24391(9) 0.0725(9) Uani d . . . 1.0 . .
F F35 0.57351(8) -0.0301(2) 0.27684(9) 0.0609(8) Uani d . . . 1.0 . .
F F36 0.56457(6) -0.0016(2) 0.38626(9) 0.0408(5) Uani d . . . 1.0 . .
F F42 0.59248(5) 0.01074(18) 0.58333(8) 0.0272(4) Uani d . . . 1.0 . .
F F43 0.52890(5) 0.0240(2) 0.60810(9) 0.0397(5) Uani d . . . 1.0 . .
F F44 0.47736(5) 0.1594(2) 0.53774(10) 0.0486(6) Uani d . . . 1.0 . .
F F45 0.49037(6) 0.2784(2) 0.44061(10) 0.0492(6) Uani d . . . 1.0 . .
F F46 0.55336(5) 0.2607(2) 0.41248(8) 0.0345(5) Uani d . . . 1.0 . .
N N1 0.64693(6) 0.5394(2) 0.39675(10) 0.0175(5) Uani d . . D 1.0 . .
S S1 0.67977(2) 0.63743(9) 0.39643(4) 0.0202(2) Uani d U P D 0.8749(17) A 1
O O1 0.69648(10) 0.6534(4) 0.45574(16) 0.0280(9) Uani d U P D 0.8749(17) A 1
O O2 0.67071(8) 0.7446(3) 0.35839(14) 0.0383(8) Uani d U P D 0.8749(17) A 1
C C51 0.71115(10) 0.5403(5) 0.36517(17) 0.0383(10) Uani d U P D 0.8749(17) A 1
F F1 0.71958(8) 0.4336(3) 0.39631(15) 0.0517(8) Uani d U P D 0.8749(17) A 1
F F2 0.73985(6) 0.6114(4) 0.36844(12) 0.0526(8) Uani d U P D 0.8749(17) A 1
F F3 0.69935(8) 0.5111(4) 0.31073(12) 0.0775(12) Uani d U P D 0.8749(17) A 1
S S2 0.61717(2) 0.51152(9) 0.33962(3) 0.0192(2) Uani d U P D 0.8749(17) A 1
O O3 0.60209(9) 0.3890(3) 0.34721(13) 0.0330(7) Uani d U P D 0.8749(17) A 1
O O4 0.62778(7) 0.5448(3) 0.28672(10) 0.0265(6) Uani d U P D 0.8749(17) A 1
C C52 0.58355(10) 0.6302(4) 0.34690(15) 0.0318(9) Uani d U P D 0.8749(17) A 1
F F4 0.57154(8) 0.6125(4) 0.39574(13) 0.0539(11) Uani d U P D 0.8749(17) A 1
F F5 0.55736(6) 0.6175(3) 0.30167(10) 0.0450(7) Uani d U P D 0.8749(17) A 1
F F6 0.59569(7) 0.7499(3) 0.34719(12) 0.0513(7) Uani d U P D 0.8749(17) A 1
S S1A 0.68228(17) 0.5435(7) 0.3713(3) 0.0316(18) Uani d U P D 0.1251(17) A 2
O O1A 0.6771(5) 0.5628(19) 0.3094(6) 0.036(5) Uani d U P D 0.1251(17) A 2
O O2A 0.7032(6) 0.4366(19) 0.3990(10) 0.037(6) Uani d U P D 0.1251(17) A 2
C C51A 0.7045(4) 0.6898(15) 0.4043(8) 0.049(9) Uani d U P D 0.1251(17) A 2
F F1A 0.6856(5) 0.7932(15) 0.3862(8) 0.041(4) Uani d U P D 0.1251(17) A 2
F F2A 0.7348(4) 0.697(2) 0.3886(9) 0.056(6) Uani d U P D 0.1251(17) A 2
F F3A 0.7082(6) 0.681(2) 0.4610(8) 0.031(6) Uani d U P D 0.1251(17) A 2
S S2A 0.61037(16) 0.6196(6) 0.3607(2) 0.0229(16) Uani d U P D 0.1251(17) A 2
O O3A 0.6180(5) 0.7129(15) 0.3209(7) 0.030(4) Uani d U P D 0.1251(17) A 2
O O4A 0.5876(5) 0.642(2) 0.3999(9) 0.029(6) Uani d U P D 0.1251(17) A 2
C C52A 0.5891(4) 0.4843(15) 0.3158(6) 0.026(6) Uani d U P D 0.1251(17) A 2
F F4A 0.6090(5) 0.442(2) 0.2798(7) 0.055(5) Uani d U P D 0.1251(17) A 2
F F5A 0.5828(5) 0.3918(18) 0.3505(8) 0.042(5) Uani d U P D 0.1251(17) A 2
F F6A 0.5595(4) 0.527(2) 0.2839(7) 0.047(5) Uani d U P D 0.1251(17) A 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 N1 . 2.114(2) ?
Au1 P1 . 2.2349(7) ?
P1 C21 . 1.828(3) ?
P1 C1 . 1.828(3) ?
P1 C11 . 1.834(3) ?
Si1 C3 . 1.859(3) ?
Si1 C4 . 1.859(3) ?
Si1 C5 . 1.868(4) ?
Si1 C2 . 1.922(3) ?
B1 C2 . 1.553(4) ?
B1 C41 . 1.574(5) ?
B1 C31 . 1.579(4) ?
C1 C2 . 1.328(4) ?
C1 H1 . 0.95 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C11 C16 . 1.411(4) ?
C11 C12 . 1.415(4) ?
C12 C13 . 1.397(4) ?
C12 C17 . 1.505(5) ?
C13 C14 . 1.382(6) ?
C13 H13 . 0.95 ?
C14 C15 . 1.373(6) ?
C14 C18 . 1.519(5) ?
C15 C16 . 1.398(5) ?
C15 H15 . 0.95 ?
C16 C19 . 1.507(5) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C21 C22 . 1.406(4) ?
C21 C26 . 1.419(4) ?
C22 C23 . 1.391(4) ?
C22 C27 . 1.516(4) ?
C23 C24 . 1.378(5) ?
C23 H23 . 0.95 ?
C24 C25 . 1.393(4) ?
C24 C28 . 1.512(4) ?
C25 C26 . 1.393(4) ?
C25 H25 . 0.95 ?
C26 C29 . 1.511(4) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C31 C36 . 1.392(5) ?
C31 C32 . 1.393(5) ?
C32 F32 . 1.342(4) ?
C32 C33 . 1.389(4) ?
C33 F33 . 1.341(5) ?
C33 C34 . 1.361(6) ?
C34 F34 . 1.342(4) ?
C34 C35 . 1.365(7) ?
C35 F35 . 1.344(5) ?
C35 C36 . 1.386(5) ?
C36 F36 . 1.345(4) ?
C41 C42 . 1.388(4) ?
C41 C46 . 1.404(5) ?
C42 F42 . 1.351(4) ?
C42 C43 . 1.382(5) ?
C43 F43 . 1.341(4) ?
C43 C44 . 1.375(5) ?
C44 F44 . 1.345(4) ?
C44 C45 . 1.370(6) ?
C45 F45 . 1.344(4) ?
C45 C46 . 1.375(5) ?
C46 F46 . 1.339(4) ?
N1 S1A . 1.606(6) ?
N1 S2 . 1.614(2) ?
N1 S1 . 1.634(3) ?
N1 S2A . 1.722(6) ?
S1 O2 . 1.418(3) ?
S1 O1 . 1.420(4) ?
S1 C51 . 1.839(4) ?
C51 F3 . 1.299(5) ?
C51 F1 . 1.324(5) ?
C51 F2 . 1.329(5) ?
S2 O4 . 1.418(2) ?
S2 O3 . 1.419(3) ?
S2 C52 . 1.826(4) ?
C52 F6 . 1.322(5) ?
C52 F5 . 1.325(4) ?
C52 F4 . 1.326(4) ?
S1A O1A . 1.432(12) ?
S1A O2A . 1.448(13) ?
S1A C51A . 1.835(16) ?
C51A F3A . 1.305(14) ?
C51A F2A . 1.307(14) ?
C51A F1A . 1.319(14) ?
S2A O3A . 1.409(12) ?
S2A O4A . 1.414(13) ?
S2A C52A . 1.843(14) ?
C52A F5A . 1.305(13) ?
C52A F6A . 1.319(13) ?
C52A F4A . 1.323(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Au1 P1 . . 172.23(7) ?
C21 P1 C1 . . 102.24(13) ?
C21 P1 C11 . . 111.03(13) ?
C1 P1 C11 . . 106.46(14) ?
C21 P1 Au1 . . 120.19(10) ?
C1 P1 Au1 . . 109.09(9) ?
C11 P1 Au1 . . 107.01(9) ?
C3 Si1 C4 . . 111.78(16) ?
C3 Si1 C5 . . 109.29(17) ?
C4 Si1 C5 . . 110.80(16) ?
C3 Si1 C2 . . 107.59(14) ?
C4 Si1 C2 . . 106.56(14) ?
C5 Si1 C2 . . 110.74(15) ?
C2 B1 C41 . . 118.7(3) ?
C2 B1 C31 . . 119.7(3) ?
C41 B1 C31 . . 121.0(3) ?
C2 C1 P1 . . 124.4(2) ?
C2 C1 H1 . . 117.8 ?
P1 C1 H1 . . 117.8 ?
C1 C2 B1 . . 130.9(3) ?
C1 C2 Si1 . . 116.0(2) ?
B1 C2 Si1 . . 113.1(2) ?
Si1 C3 H3A . . 109.5 ?
Si1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
Si1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
Si1 C4 H4A . . 109.5 ?
Si1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
Si1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
Si1 C5 H5A . . 109.5 ?
Si1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
Si1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C16 C11 C12 . . 119.7(3) ?
C16 C11 P1 . . 118.0(2) ?
C12 C11 P1 . . 122.3(2) ?
C13 C12 C11 . . 118.2(3) ?
C13 C12 C17 . . 116.9(3) ?
C11 C12 C17 . . 124.9(3) ?
C14 C13 C12 . . 122.7(3) ?
C14 C13 H13 . . 118.7 ?
C12 C13 H13 . . 118.7 ?
C15 C14 C13 . . 117.8(3) ?
C15 C14 C18 . . 121.5(4) ?
C13 C14 C18 . . 120.7(4) ?
C14 C15 C16 . . 122.9(4) ?
C14 C15 H15 . . 118.5 ?
C16 C15 H15 . . 118.5 ?
C15 C16 C11 . . 118.2(3) ?
C15 C16 C19 . . 117.3(3) ?
C11 C16 C19 . . 124.4(3) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C22 C21 C26 . . 119.7(3) ?
C22 C21 P1 . . 118.6(2) ?
C26 C21 P1 . . 121.7(2) ?
C23 C22 C21 . . 119.2(3) ?
C23 C22 C27 . . 116.2(3) ?
C21 C22 C27 . . 124.6(3) ?
C24 C23 C22 . . 122.2(3) ?
C24 C23 H23 . . 118.9 ?
C22 C23 H23 . . 118.9 ?
C23 C24 C25 . . 118.1(3) ?
C23 C24 C28 . . 121.8(3) ?
C25 C24 C28 . . 120.1(3) ?
C24 C25 C26 . . 122.3(3) ?
C24 C25 H25 . . 118.8 ?
C26 C25 H25 . . 118.8 ?
C25 C26 C21 . . 118.3(3) ?
C25 C26 C29 . . 116.9(3) ?
C21 C26 C29 . . 124.7(3) ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C24 C28 H28A . . 109.5 ?
C24 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C24 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C36 C31 C32 . . 114.4(3) ?
C36 C31 B1 . . 123.2(3) ?
C32 C31 B1 . . 122.5(3) ?
F32 C32 C33 . . 116.1(3) ?
F32 C32 C31 . . 120.6(3) ?
C33 C32 C31 . . 123.2(4) ?
F33 C33 C34 . . 120.2(3) ?
F33 C33 C32 . . 120.4(4) ?
C34 C33 C32 . . 119.4(4) ?
F34 C34 C33 . . 119.8(4) ?
F34 C34 C35 . . 119.9(4) ?
C33 C34 C35 . . 120.3(3) ?
F35 C35 C34 . . 120.6(4) ?
F35 C35 C36 . . 120.1(4) ?
C34 C35 C36 . . 119.3(4) ?
F36 C36 C35 . . 116.3(3) ?
F36 C36 C31 . . 120.2(3) ?
C35 C36 C31 . . 123.4(4) ?
C42 C41 C46 . . 114.8(3) ?
C42 C41 B1 . . 123.0(3) ?
C46 C41 B1 . . 122.2(3) ?
F42 C42 C43 . . 116.0(3) ?
F42 C42 C41 . . 120.5(3) ?
C43 C42 C41 . . 123.5(3) ?
F43 C43 C44 . . 120.2(3) ?
F43 C43 C42 . . 120.7(3) ?
C44 C43 C42 . . 119.0(3) ?
F44 C44 C45 . . 120.0(3) ?
F44 C44 C43 . . 120.0(4) ?
C45 C44 C43 . . 120.1(3) ?
F45 C45 C44 . . 119.8(3) ?
F45 C45 C46 . . 120.4(4) ?
C44 C45 C46 . . 119.8(3) ?
F46 C46 C45 . . 117.5(3) ?
F46 C46 C41 . . 119.7(3) ?
C45 C46 C41 . . 122.8(3) ?
S2 N1 S1 . . 123.07(14) ?
S1A N1 S2A . . 119.8(3) ?
S1A N1 Au1 . . 124.1(3) ?
S2 N1 Au1 . . 120.62(13) ?
S1 N1 Au1 . . 116.18(12) ?
S2A N1 Au1 . . 115.8(2) ?
O2 S1 O1 . . 122.1(2) ?
O2 S1 N1 . . 112.63(17) ?
O1 S1 N1 . . 106.23(18) ?
O2 S1 C51 . . 106.3(2) ?
O1 S1 C51 . . 103.5(2) ?
N1 S1 C51 . . 104.42(17) ?
F3 C51 F1 . . 110.3(4) ?
F3 C51 F2 . . 108.6(3) ?
F1 C51 F2 . . 108.0(3) ?
F3 C51 S1 . . 112.1(3) ?
F1 C51 S1 . . 110.4(3) ?
F2 C51 S1 . . 107.3(3) ?
O4 S2 O3 . . 121.49(18) ?
O4 S2 N1 . . 112.94(14) ?
O3 S2 N1 . . 107.76(15) ?
O4 S2 C52 . . 104.83(16) ?
O3 S2 C52 . . 105.1(2) ?
N1 S2 C52 . . 102.66(16) ?
F6 C52 F5 . . 108.5(3) ?
F6 C52 F4 . . 108.1(4) ?
F5 C52 F4 . . 108.8(3) ?
F6 C52 S2 . . 111.2(3) ?
F5 C52 S2 . . 108.5(3) ?
F4 C52 S2 . . 111.6(3) ?
O1A S1A O2A . . 120.8(12) ?
O1A S1A N1 . . 114.5(9) ?
O2A S1A N1 . . 105.4(9) ?
O1A S1A C51A . . 105.7(10) ?
O2A S1A C51A . . 105.0(12) ?
N1 S1A C51A . . 103.7(7) ?
F3A C51A F2A . . 111.2(17) ?
F3A C51A F1A . . 109.1(18) ?
F2A C51A F1A . . 110.5(17) ?
F3A C51A S1A . . 108.4(14) ?
F2A C51A S1A . . 107.8(14) ?
F1A C51A S1A . . 109.9(13) ?
O3A S2A O4A . . 123.7(13) ?
O3A S2A N1 . . 112.8(8) ?
O4A S2A N1 . . 109.2(10) ?
O3A S2A C52A . . 105.8(9) ?
O4A S2A C52A . . 102.7(11) ?
N1 S2A C52A . . 98.8(6) ?
F5A C52A F6A . . 110.1(16) ?
F5A C52A F4A . . 110.8(16) ?
F6A C52A F4A . . 108.0(15) ?
F5A C52A S2A . . 108.6(13) ?
F6A C52A S2A . . 108.5(12) ?
F4A C52A S2A . . 110.8(12) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C21 P1 C1 C2 . . . . 76.8(3) ?
C11 P1 C1 C2 . . . . -166.7(2) ?
Au1 P1 C1 C2 . . . . -51.5(3) ?
P1 C1 C2 B1 . . . . -1.9(5) ?
P1 C1 C2 Si1 . . . . 179.05(14) ?
C41 B1 C2 C1 . . . . -74.7(4) ?
C31 B1 C2 C1 . . . . 114.3(4) ?
C41 B1 C2 Si1 . . . . 104.4(3) ?
C31 B1 C2 Si1 . . . . -66.7(3) ?
C21 P1 C11 C16 . . . . 156.4(2) ?
C1 P1 C11 C16 . . . . 45.9(3) ?
Au1 P1 C11 C16 . . . . -70.7(2) ?
C21 P1 C11 C12 . . . . -25.3(3) ?
C1 P1 C11 C12 . . . . -135.8(2) ?
Au1 P1 C11 C12 . . . . 107.6(2) ?
C16 C11 C12 C13 . . . . -6.9(4) ?
P1 C11 C12 C13 . . . . 174.9(2) ?
C16 C11 C12 C17 . . . . 170.7(3) ?
P1 C11 C12 C17 . . . . -7.5(4) ?
C11 C12 C13 C14 . . . . 2.1(5) ?
C17 C12 C13 C14 . . . . -175.7(3) ?
C12 C13 C14 C15 . . . . 3.2(5) ?
C12 C13 C14 C18 . . . . -178.2(3) ?
C13 C14 C15 C16 . . . . -3.8(5) ?
C18 C14 C15 C16 . . . . 177.6(3) ?
C14 C15 C16 C11 . . . . -1.0(5) ?
C14 C15 C16 C19 . . . . 175.2(3) ?
C12 C11 C16 C15 . . . . 6.3(4) ?
P1 C11 C16 C15 . . . . -175.4(2) ?
C12 C11 C16 C19 . . . . -169.5(3) ?
P1 C11 C16 C19 . . . . 8.8(4) ?
C1 P1 C21 C22 . . . . 48.7(2) ?
C11 P1 C21 C22 . . . . -64.5(3) ?
Au1 P1 C21 C22 . . . . 169.60(19) ?
C1 P1 C21 C26 . . . . -129.2(2) ?
C11 P1 C21 C26 . . . . 117.6(2) ?
Au1 P1 C21 C26 . . . . -8.3(3) ?
C26 C21 C22 C23 . . . . 3.5(4) ?
P1 C21 C22 C23 . . . . -174.5(2) ?
C26 C21 C22 C27 . . . . -175.9(3) ?
P1 C21 C22 C27 . . . . 6.2(4) ?
C21 C22 C23 C24 . . . . -1.4(5) ?
C27 C22 C23 C24 . . . . 178.0(3) ?
C22 C23 C24 C25 . . . . -1.3(5) ?
C22 C23 C24 C28 . . . . 179.6(3) ?
C23 C24 C25 C26 . . . . 2.0(5) ?
C28 C24 C25 C26 . . . . -178.8(3) ?
C24 C25 C26 C21 . . . . 0.0(4) ?
C24 C25 C26 C29 . . . . -179.1(3) ?
C22 C21 C26 C25 . . . . -2.8(4) ?
P1 C21 C26 C25 . . . . 175.1(2) ?
C22 C21 C26 C29 . . . . 176.2(3) ?
P1 C21 C26 C29 . . . . -5.9(4) ?
C2 B1 C31 C36 . . . . 144.9(3) ?
C41 B1 C31 C36 . . . . -25.9(5) ?
C2 B1 C31 C32 . . . . -34.5(5) ?
C41 B1 C31 C32 . . . . 154.7(3) ?
C36 C31 C32 F32 . . . . -179.9(3) ?
B1 C31 C32 F32 . . . . -0.5(5) ?
C36 C31 C32 C33 . . . . 1.7(5) ?
B1 C31 C32 C33 . . . . -178.9(3) ?
F32 C32 C33 F33 . . . . -0.6(5) ?
C31 C32 C33 F33 . . . . 177.8(3) ?
F32 C32 C33 C34 . . . . 179.6(3) ?
C31 C32 C33 C34 . . . . -2.0(5) ?
F33 C33 C34 F34 . . . . 0.6(5) ?
C32 C33 C34 F34 . . . . -179.6(3) ?
F33 C33 C34 C35 . . . . -179.6(3) ?
C32 C33 C34 C35 . . . . 0.2(6) ?
F34 C34 C35 F35 . . . . 0.9(6) ?
C33 C34 C35 F35 . . . . -178.9(3) ?
F34 C34 C35 C36 . . . . -178.5(3) ?
C33 C34 C35 C36 . . . . 1.6(6) ?
F35 C35 C36 F36 . . . . 1.8(5) ?
C34 C35 C36 F36 . . . . -178.8(3) ?
F35 C35 C36 C31 . . . . 178.7(3) ?
C34 C35 C36 C31 . . . . -1.9(6) ?
C32 C31 C36 F36 . . . . 177.0(3) ?
B1 C31 C36 F36 . . . . -2.4(5) ?
C32 C31 C36 C35 . . . . 0.2(5) ?
B1 C31 C36 C35 . . . . -179.2(3) ?
C2 B1 C41 C42 . . . . -28.9(4) ?
C31 B1 C41 C42 . . . . 142.0(3) ?
C2 B1 C41 C46 . . . . 148.9(3) ?
C31 B1 C41 C46 . . . . -40.2(4) ?
C46 C41 C42 F42 . . . . 180.0(3) ?
B1 C41 C42 F42 . . . . -2.1(4) ?
C46 C41 C42 C43 . . . . 1.7(5) ?
B1 C41 C42 C43 . . . . 179.6(3) ?
F42 C42 C43 F43 . . . . 0.0(4) ?
C41 C42 C43 F43 . . . . 178.4(3) ?
F42 C42 C43 C44 . . . . 179.0(3) ?
C41 C42 C43 C44 . . . . -2.6(5) ?
F43 C43 C44 F44 . . . . 0.6(5) ?
C42 C43 C44 F44 . . . . -178.4(3) ?
F43 C43 C44 C45 . . . . -179.7(3) ?
C42 C43 C44 C45 . . . . 1.3(5) ?
F44 C44 C45 F45 . . . . 1.2(5) ?
C43 C44 C45 F45 . . . . -178.5(3) ?
F44 C44 C45 C46 . . . . -179.6(3) ?
C43 C44 C45 C46 . . . . 0.7(5) ?
F45 C45 C46 F46 . . . . 0.0(5) ?
C44 C45 C46 F46 . . . . -179.2(3) ?
F45 C45 C46 C41 . . . . 177.6(3) ?
C44 C45 C46 C41 . . . . -1.6(5) ?
C42 C41 C46 F46 . . . . 178.0(3) ?
B1 C41 C46 F46 . . . . 0.0(4) ?
C42 C41 C46 C45 . . . . 0.4(5) ?
B1 C41 C46 C45 . . . . -177.5(3) ?
S2 N1 S1 O2 . . . . 34.2(3) ?
Au1 N1 S1 O2 . . . . -141.71(18) ?
S2 N1 S1 O1 . . . . 170.3(2) ?
Au1 N1 S1 O1 . . . . -5.6(2) ?
S2 N1 S1 C51 . . . . -80.7(2) ?
Au1 N1 S1 C51 . . . . 103.39(18) ?
O2 S1 C51 F3 . . . . -53.1(4) ?
O1 S1 C51 F3 . . . . 177.2(4) ?
N1 S1 C51 F3 . . . . 66.2(4) ?
O2 S1 C51 F1 . . . . -176.5(3) ?
O1 S1 C51 F1 . . . . 53.8(4) ?
N1 S1 C51 F1 . . . . -57.2(3) ?
O2 S1 C51 F2 . . . . 66.0(3) ?
O1 S1 C51 F2 . . . . -63.7(3) ?
N1 S1 C51 F2 . . . . -174.7(2) ?
S1 N1 S2 O4 . . . . 19.1(2) ?
Au1 N1 S2 O4 . . . . -165.08(16) ?
S1 N1 S2 O3 . . . . 156.1(2) ?
Au1 N1 S2 O3 . . . . -28.1(2) ?
S1 N1 S2 C52 . . . . -93.2(2) ?
Au1 N1 S2 C52 . . . . 82.59(19) ?
O4 S2 C52 F6 . . . . -57.9(3) ?
O3 S2 C52 F6 . . . . 173.0(3) ?
N1 S2 C52 F6 . . . . 60.4(3) ?
O4 S2 C52 F5 . . . . 61.4(3) ?
O3 S2 C52 F5 . . . . -67.8(3) ?
N1 S2 C52 F5 . . . . 179.6(3) ?
O4 S2 C52 F4 . . . . -178.7(3) ?
O3 S2 C52 F4 . . . . 52.2(4) ?
N1 S2 C52 F4 . . . . -60.4(3) ?
S2A N1 S1A O1A . . . . -26.6(11) ?
Au1 N1 S1A O1A . . . . 160.7(9) ?
S2A N1 S1A O2A . . . . -161.8(11) ?
Au1 N1 S1A O2A . . . . 25.5(12) ?
S2A N1 S1A C51A . . . . 88.1(7) ?
Au1 N1 S1A C51A . . . . -84.6(7) ?
O1A S1A C51A F3A . . . . 176.6(16) ?
O2A S1A C51A F3A . . . . -54.6(18) ?
N1 S1A C51A F3A . . . . 55.8(15) ?
O1A S1A C51A F2A . . . . -63.0(16) ?
O2A S1A C51A F2A . . . . 65.8(16) ?
N1 S1A C51A F2A . . . . 176.2(12) ?
O1A S1A C51A F1A . . . . 57.5(16) ?
O2A S1A C51A F1A . . . . -173.7(15) ?
N1 S1A C51A F1A . . . . -63.3(14) ?
S1A N1 S2A O3A . . . . -17.5(10) ?
Au1 N1 S2A O3A . . . . 155.8(9) ?
S1A N1 S2A O4A . . . . -159.2(12) ?
Au1 N1 S2A O4A . . . . 14.1(12) ?
S1A N1 S2A C52A . . . . 93.9(6) ?
Au1 N1 S2A C52A . . . . -92.8(5) ?
O3A S2A C52A F5A . . . . 177.0(15) ?
O4A S2A C52A F5A . . . . -52.0(17) ?
N1 S2A C52A F5A . . . . 60.1(13) ?
O3A S2A C52A F6A . . . . -63.3(15) ?
O4A S2A C52A F6A . . . . 67.6(16) ?
N1 S2A C52A F6A . . . . 179.8(12) ?
O3A S2A C52A F4A . . . . 55.1(16) ?
O4A S2A C52A F4A . . . . -173.9(16) ?
N1 S2A C52A F4A . . . . -61.8(13) ?


