# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_david177_0m-mon
_audit_block_doi                 10.5517/ccdc.csd.cc1mbsh7
_database_code_depnum_ccdc_archive 'CCDC 1499919'
_audit_update_record             
;
2016-08-19 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_audit_creation_date             2016-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H38 Au N2 P S'
_chemical_formula_sum            'C26 H38 Au N2 P S'
_chemical_formula_weight         638.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4327(5)
_cell_length_b                   15.7628(7)
_cell_length_c                   12.9117(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.2061(9)
_cell_angle_gamma                90
_cell_volume                     2510.37(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.73
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.368
_shelx_estimated_absorpt_T_min   0.117
_exptl_absorpt_coefficient_mu    12.501
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.3663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1303 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.4865.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_recrystallization_method CH2Cl2/Hex
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27779
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.505
_diffrn_reflns_theta_max         67.505
_diffrn_reflns_theta_min         3.583
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4336
_reflns_number_total             4420
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.191
_refine_diff_density_min         -2.397
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+10.1850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Uanis(C2) = Uanis(C1) = Uanis(C6) = Uanis(C5) = Uanis(C4) = Uanis(C3)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C1(H1), C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C18(H18A,H18B), C14(H14A,H14B), C17(H17A,H17B), C4(H4A,H4B),
 C8(H8A,H8B), C2(H2A,H2B), C16(H16A,H16B), C10(H10A,H10B), C6(H6A,H6B), C3(H3A,
 H3B), C15(H15A,H15B), C5(H5A,H5B), C9(H9A,H9B), C11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), N2(H2), C22(H22), N1(H1A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.05247(2) 0.16849(2) 0.09935(2) 0.00963(9) Uani 1 1 d . U . . .
P1 P 0.15963(8) 0.09248(6) 0.22290(8) 0.0071(2) Uani 1 1 d . U . . .
S1 S -0.40848(9) 0.42095(8) -0.02289(10) 0.0246(3) Uani 1 1 d . U . . .
C19 C -0.0549(4) 0.2307(3) -0.0079(3) 0.0175(9) Uani 1 1 d . U . . .
C13 C 0.2153(3) 0.1617(2) 0.3317(3) 0.0083(8) Uani 1 1 d . U . . .
H13 H 0.1522 0.1928 0.3546 0.010 Uiso 1 1 calc R . . . .
C12 C -0.0110(3) 0.0560(3) 0.3324(3) 0.0143(9) Uani 1 1 d . U . . .
H12A H -0.0531 0.0946 0.2822 0.017 Uiso 1 1 calc R . . . .
H12B H 0.0236 0.0907 0.3913 0.017 Uiso 1 1 calc R . . . .
C18 C 0.2901(3) 0.2298(3) 0.2939(3) 0.0135(9) Uani 1 1 d . U . . .
H18A H 0.3565 0.2026 0.2744 0.016 Uiso 1 1 calc R . . . .
H18B H 0.2527 0.2584 0.2313 0.016 Uiso 1 1 calc R . . . .
C26 C -0.2936(4) 0.3365(3) -0.1135(4) 0.0168(10) Uani 1 1 d . U . . .
C14 C 0.2727(3) 0.1177(3) 0.4291(3) 0.0118(8) Uani 1 1 d . U . . .
H14A H 0.2240 0.0744 0.4537 0.014 Uiso 1 1 calc R . . . .
H14B H 0.3385 0.0885 0.4115 0.014 Uiso 1 1 calc R . . . .
C23 C -0.3048(4) 0.2924(3) -0.3233(4) 0.0249(11) Uani 1 1 d . U . . .
H23 H -0.3071 0.2760 -0.3944 0.030 Uiso 1 1 calc R . . . .
C24 C -0.3869(4) 0.3413(3) -0.2945(4) 0.0226(11) Uani 1 1 d . U . . .
H24 H -0.4459 0.3585 -0.3440 0.027 Uiso 1 1 calc R . . . .
C25 C -0.3808(4) 0.3653(3) -0.1880(4) 0.0210(10) Uani 1 1 d . U . . .
C17 C 0.3208(4) 0.2950(3) 0.3800(4) 0.0169(9) Uani 1 1 d . U . . .
H17A H 0.2549 0.3253 0.3952 0.020 Uiso 1 1 calc R . . . .
H17B H 0.3710 0.3373 0.3556 0.020 Uiso 1 1 calc R . . . .
C1 C 0.2743(3) 0.0383(3) 0.1725(3) 0.0156(4) Uani 1 1 d . U . . .
H1 H 0.3354 0.0800 0.1786 0.019 Uiso 1 1 calc R . . . .
C20 C -0.1217(4) 0.2554(3) -0.0697(4) 0.0203(10) Uani 1 1 d . U . . .
C4 C 0.3859(3) -0.0982(3) 0.0713(3) 0.0156(4) Uani 1 1 d . U . . .
H4A H 0.4511 -0.1199 0.0432 0.019 Uiso 1 1 calc R . . . .
H4B H 0.3293 -0.1426 0.0614 0.019 Uiso 1 1 calc R . . . .
C8 C 0.0251(3) -0.0488(3) 0.1930(3) 0.0136(9) Uani 1 1 d . U . . .
H8A H -0.0156 -0.0155 0.1360 0.016 Uiso 1 1 calc R . . . .
H8B H 0.0831 -0.0803 0.1636 0.016 Uiso 1 1 calc R . . . .
C2 C 0.2465(3) 0.0189(3) 0.0547(3) 0.0156(4) Uani 1 1 d . U . . .
H2A H 0.1853 -0.0216 0.0440 0.019 Uiso 1 1 calc R . . . .
H2B H 0.2241 0.0718 0.0166 0.019 Uiso 1 1 calc R . . . .
C16 C 0.3751(4) 0.2528(3) 0.4798(4) 0.0179(9) Uani 1 1 d . U . . .
H16A H 0.4458 0.2289 0.4670 0.021 Uiso 1 1 calc R . . . .
H16B H 0.3887 0.2960 0.5356 0.021 Uiso 1 1 calc R . . . .
C10 C -0.1396(4) -0.0658(3) 0.2869(4) 0.0218(10) Uani 1 1 d . U . . .
H10A H -0.1850 -0.0317 0.2338 0.026 Uiso 1 1 calc R . . . .
H10B H -0.1868 -0.1079 0.3159 0.026 Uiso 1 1 calc R . . . .
N2 N -0.2996(3) 0.3644(3) -0.0163(3) 0.0214(9) Uani 1 1 d . U . . .
H2 H -0.2535 0.3540 0.0397 0.026 Uiso 1 1 calc R . . . .
C21 C -0.2086(4) 0.2849(3) -0.1459(4) 0.0166(9) Uani 1 1 d . U . . .
C7 C 0.0767(3) 0.0122(3) 0.2789(3) 0.0101(8) Uani 1 1 d . U . . .
H7 H 0.1243 -0.0213 0.3322 0.012 Uiso 1 1 calc R . . . .
C6 C 0.3173(3) -0.0406(3) 0.2330(4) 0.0156(4) Uani 1 1 d . U . . .
H6A H 0.3398 -0.0251 0.3068 0.019 Uiso 1 1 calc R . . . .
H6B H 0.2586 -0.0832 0.2312 0.019 Uiso 1 1 calc R . . . .
C22 C -0.2157(4) 0.2652(3) -0.2502(4) 0.0204(10) Uani 1 1 d . U . . .
H22 H -0.1597 0.2324 -0.2743 0.024 Uiso 1 1 calc R . . . .
C3 C 0.3456(3) -0.0188(3) 0.0122(4) 0.0156(4) Uani 1 1 d . U . . .
H3A H 0.3264 -0.0329 -0.0626 0.019 Uiso 1 1 calc R . . . .
H3B H 0.4044 0.0239 0.0177 0.019 Uiso 1 1 calc R . . . .
C15 C 0.3040(4) 0.1823(3) 0.5157(4) 0.0169(9) Uani 1 1 d . U . . .
H15A H 0.3437 0.1531 0.5768 0.020 Uiso 1 1 calc R . . . .
H15B H 0.2375 0.2074 0.5376 0.020 Uiso 1 1 calc R . . . .
C5 C 0.4136(3) -0.0796(3) 0.1873(3) 0.0156(4) Uani 1 1 d . U . . .
H5A H 0.4758 -0.0400 0.1977 0.019 Uiso 1 1 calc R . . . .
H5B H 0.4352 -0.1329 0.2248 0.019 Uiso 1 1 calc R . . . .
N1 N -0.4526(3) 0.4137(3) -0.1450(3) 0.0235(9) Uani 1 1 d . U . . .
H1A H -0.5119 0.4368 -0.1773 0.028 Uiso 1 1 calc R . . . .
C9 C -0.0515(4) -0.1116(3) 0.2362(4) 0.0187(9) Uani 1 1 d . U . . .
H9A H -0.0095 -0.1486 0.2885 0.022 Uiso 1 1 calc R . . . .
H9B H -0.0856 -0.1480 0.1788 0.022 Uiso 1 1 calc R . . . .
C11 C -0.0881(4) -0.0083(3) 0.3734(4) 0.0188(10) Uani 1 1 d . U . . .
H11A H -0.0474 -0.0432 0.4289 0.023 Uiso 1 1 calc R . . . .
H11B H -0.1457 0.0224 0.4046 0.023 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2852(10) . ?
Au1 C19 2.049(5) . ?
P1 C13 1.844(4) . ?
P1 C1 1.849(4) . ?
P1 C7 1.837(4) . ?
S1 N2 1.614(4) . ?
S1 N1 1.607(4) . ?
C19 C20 1.146(7) . ?
C13 C18 1.539(6) . ?
C13 C14 1.532(6) . ?
C12 C7 1.527(6) . ?
C12 C11 1.535(6) . ?
C18 C17 1.528(6) . ?
C26 C25 1.430(7) . ?
C26 N2 1.341(6) . ?
C26 C21 1.436(7) . ?
C14 C15 1.526(6) . ?
C23 C24 1.367(8) . ?
C23 C22 1.428(7) . ?
C24 C25 1.419(7) . ?
C25 N1 1.345(7) . ?
C17 C16 1.529(6) . ?
C1 C2 1.546(6) . ?
C1 C6 1.529(6) . ?
C20 C21 1.444(6) . ?
C4 C3 1.518(6) . ?
C4 C5 1.523(6) . ?
C8 C7 1.545(6) . ?
C8 C9 1.527(6) . ?
C2 C3 1.532(6) . ?
C16 C15 1.528(6) . ?
C10 C9 1.527(6) . ?
C10 C11 1.516(6) . ?
C21 C22 1.374(7) . ?
C6 C5 1.528(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Au1 P1 175.00(13) . . ?
C13 P1 Au1 110.60(13) . . ?
C13 P1 C1 108.0(2) . . ?
C1 P1 Au1 113.83(15) . . ?
C7 P1 Au1 109.24(13) . . ?
C7 P1 C13 106.46(19) . . ?
C7 P1 C1 108.4(2) . . ?
N1 S1 N2 101.1(2) . . ?
C20 C19 Au1 170.9(4) . . ?
C18 C13 P1 110.8(3) . . ?
C14 C13 P1 116.6(3) . . ?
C14 C13 C18 109.8(3) . . ?
C7 C12 C11 111.7(4) . . ?
C17 C18 C13 110.1(4) . . ?
C25 C26 C21 120.5(4) . . ?
N2 C26 C25 113.5(4) . . ?
N2 C26 C21 125.9(4) . . ?
C15 C14 C13 110.4(3) . . ?
C24 C23 C22 122.2(5) . . ?
C23 C24 C25 117.6(4) . . ?
C24 C25 C26 120.7(5) . . ?
N1 C25 C26 112.8(4) . . ?
N1 C25 C24 126.5(4) . . ?
C18 C17 C16 111.3(4) . . ?
C2 C1 P1 110.5(3) . . ?
C6 C1 P1 115.6(3) . . ?
C6 C1 C2 111.3(4) . . ?
C19 C20 C21 178.1(5) . . ?
C3 C4 C5 110.8(4) . . ?
C9 C8 C7 111.3(3) . . ?
C3 C2 C1 109.8(4) . . ?
C15 C16 C17 111.2(4) . . ?
C11 C10 C9 109.8(4) . . ?
C26 N2 S1 106.0(3) . . ?
C26 C21 C20 119.9(4) . . ?
C22 C21 C26 117.0(4) . . ?
C22 C21 C20 123.1(4) . . ?
C12 C7 P1 109.5(3) . . ?
C12 C7 C8 110.5(3) . . ?
C8 C7 P1 110.4(3) . . ?
C5 C6 C1 111.8(4) . . ?
C21 C22 C23 121.9(4) . . ?
C4 C3 C2 111.7(4) . . ?
C14 C15 C16 111.6(4) . . ?
C4 C5 C6 111.4(4) . . ?
C25 N1 S1 106.5(3) . . ?
C8 C9 C10 111.3(4) . . ?
C10 C11 C12 111.4(4) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_david174_0m-mon
_audit_block_doi                 10.5517/ccdc.csd.cc1mbsj8
_database_code_depnum_ccdc_archive 'CCDC 1499920'
_audit_update_record             
;
2016-08-19 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_audit_creation_date             2016-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H25 Au N2 O2'
_chemical_formula_sum            'C32 H25 Au N2 O2'
_chemical_formula_weight         666.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4778(17)
_cell_length_b                   20.461(3)
_cell_length_c                   11.6734(17)
_cell_angle_alpha                90
_cell_angle_beta                 111.062(2)
_cell_angle_gamma                90
_cell_volume                     2558.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.29
_cell_measurement_theta_min      4.13
_shelx_estimated_absorpt_T_max   0.216
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    11.062
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.6559.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_recrystallization_method Hexane/DCM
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38228
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.635
_diffrn_reflns_theta_max         67.635
_diffrn_reflns_theta_min         4.127
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4533
_reflns_number_total             4539
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.00023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+5.9670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C9(H9), C28(H28), C24(H24), C4(H4), C25(H25), C5(H5), C10(H10),
 C2(H2), C13(H13), C16(H16), C15(H15), C3(H3), C14(H14), C8(H8)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.84029(2) 0.01896(2) 0.79958(2) 0.01261(8) Uani 1 1 d . . . . .
C17 C 0.7553(3) -0.01259(16) 0.9192(3) 0.0195(7) Uani 1 1 d . . . . .
N1 N 0.9267(3) 0.07864(13) 0.9410(2) 0.0158(6) Uani 1 1 d . . . . .
N2 N 0.3326(3) -0.29872(14) 0.0226(3) 0.0172(6) Uani 1 1 d . . . . .
C12 C 0.8020(3) 0.02234(16) 1.0318(3) 0.0193(8) Uani 1 1 d . . . . .
O2 O 0.6354(2) -0.23268(11) 0.4064(2) 0.0171(5) Uani 1 1 d . . . . .
C27 C 0.3615(3) -0.18392(17) 0.0760(3) 0.0179(7) Uani 1 1 d . . . . .
H27 H 0.3003 -0.1727 -0.0012 0.021 Uiso 1 1 calc R . . . .
C31 C 0.2110(3) -0.28531(17) -0.0735(3) 0.0179(7) Uani 1 1 d . . . . .
H31A H 0.1691 -0.2499 -0.0451 0.021 Uiso 1 1 calc R . . . .
H31B H 0.1582 -0.3249 -0.0862 0.021 Uiso 1 1 calc R . . . .
C11 C 0.8982(3) 0.07219(15) 1.0436(3) 0.0162(7) Uani 1 1 d . . . . .
C29 C 0.3653(3) -0.36786(16) 0.0472(3) 0.0180(7) Uani 1 1 d . . . . .
H29A H 0.4573 -0.3721 0.0807 0.022 Uiso 1 1 calc R . . . .
H29B H 0.3338 -0.3923 -0.0312 0.022 Uiso 1 1 calc R . . . .
C26 C 0.3947(3) -0.25085(16) 0.1026(3) 0.0149(6) Uani 1 1 d . . . . .
C6 C 1.0257(3) 0.11648(16) 0.8081(3) 0.0166(7) Uani 1 1 d . . . . .
C32 C 0.2204(3) -0.26540(19) -0.1955(3) 0.0242(8) Uani 1 1 d . . . . .
H32A H 0.1368 -0.2560 -0.2549 0.036 Uiso 1 1 calc GR . . . .
H32B H 0.2577 -0.3011 -0.2265 0.036 Uiso 1 1 calc GR . . . .
H32C H 0.2727 -0.2263 -0.1838 0.036 Uiso 1 1 calc GR . . . .
C1 C 0.9548(3) 0.06788(15) 0.7260(3) 0.0166(7) Uani 1 1 d . . . . .
C9 C 1.0472(3) 0.15753(18) 1.1325(3) 0.0239(8) Uani 1 1 d . . . . .
H9 H 1.0901 0.1850 1.2001 0.029 Uiso 1 1 calc R . . . .
C28 C 0.4152(3) -0.13557(16) 0.1584(3) 0.0174(7) Uani 1 1 d . . . . .
H28 H 0.3904 -0.0915 0.1375 0.021 Uiso 1 1 calc R . . . .
C18 C 0.7545(3) -0.03893(17) 0.6599(3) 0.0174(7) Uani 1 1 d . . . . .
C20 C 0.6484(3) -0.11998(16) 0.4775(3) 0.0155(7) Uani 1 1 d . . . . .
C24 C 0.5608(3) -0.10279(16) 0.3674(3) 0.0160(6) Uani 1 1 d . . . . .
H24 H 0.5353 -0.0584 0.3530 0.019 Uiso 1 1 calc R . . . .
C23 C 0.5070(3) -0.14953(15) 0.2742(3) 0.0144(6) Uani 1 1 d . . . . .
C21 C 0.6896(3) -0.18812(17) 0.4983(3) 0.0184(7) Uani 1 1 d . . . . .
C4 C 1.1205(4) 0.14817(18) 0.6638(4) 0.0267(8) Uani 1 1 d . . . . .
H4 H 1.1746 0.1761 0.6409 0.032 Uiso 1 1 calc R . . . .
C25 C 0.4928(3) -0.26494(16) 0.2139(3) 0.0160(6) Uani 1 1 d . . . . .
H25 H 0.5232 -0.3084 0.2320 0.019 Uiso 1 1 calc R . . . .
C5 C 1.1072(3) 0.15646(17) 0.7765(3) 0.0226(7) Uani 1 1 d . . . . .
H5 H 1.1536 0.1893 0.8317 0.027 Uiso 1 1 calc R . . . .
C7 C 1.0104(3) 0.12145(16) 0.9277(3) 0.0174(7) Uani 1 1 d . . . . .
C10 C 0.9599(3) 0.11209(17) 1.1428(3) 0.0216(7) Uani 1 1 d . . . . .
H10 H 0.9433 0.1087 1.2167 0.026 Uiso 1 1 calc R . . . .
C2 C 0.9724(3) 0.05927(17) 0.6157(3) 0.0197(7) Uani 1 1 d . . . . .
H2 H 0.9278 0.0259 0.5608 0.024 Uiso 1 1 calc R . . . .
C22 C 0.5442(3) -0.21535(16) 0.2960(3) 0.0146(6) Uani 1 1 d . . . . .
C13 C 0.7570(4) 0.00868(19) 1.1250(4) 0.0253(8) Uani 1 1 d . . . . .
H13 H 0.7889 0.0317 1.2006 0.030 Uiso 1 1 calc R . . . .
C19 C 0.7052(3) -0.07513(16) 0.5759(3) 0.0165(7) Uani 1 1 d . . . . .
C16 C 0.6650(3) -0.06004(17) 0.9044(3) 0.0218(7) Uani 1 1 d . . . . .
H16 H 0.6335 -0.0839 0.8298 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6201(4) -0.07296(19) 0.9982(4) 0.0302(9) Uani 1 1 d . . . . .
H15 H 0.5580 -0.1055 0.9871 0.036 Uiso 1 1 calc R . . . .
C3 C 1.0551(3) 0.09920(18) 0.5843(3) 0.0240(8) Uani 1 1 d . . . . .
H3 H 1.0665 0.0928 0.5085 0.029 Uiso 1 1 calc R . . . .
C30 C 0.3126(4) -0.39875(18) 0.1370(3) 0.0239(8) Uani 1 1 d . . . . .
H30A H 0.2223 -0.3913 0.1083 0.036 Uiso 1 1 calc GR . . . .
H30B H 0.3523 -0.3790 0.2183 0.036 Uiso 1 1 calc GR . . . .
H30C H 0.3292 -0.4459 0.1421 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.6657(4) -0.0384(2) 1.1077(4) 0.0289(8) Uani 1 1 d . . . . .
H14 H 0.6342 -0.0472 1.1710 0.035 Uiso 1 1 calc R . . . .
C8 C 1.0715(3) 0.16278(17) 1.0256(3) 0.0208(7) Uani 1 1 d . . . . .
H8 H 1.1293 0.1943 1.0187 0.025 Uiso 1 1 calc R . . . .
O1 O 0.7710(3) -0.20873(12) 0.5894(2) 0.0305(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C17 2.073(4) . ?
Au1 N1 2.006(3) . ?
Au1 C1 2.068(3) . ?
Au1 C18 1.969(4) . ?
C17 C12 1.421(5) . ?
C17 C16 1.384(5) . ?
N1 C11 1.356(4) . ?
N1 C7 1.349(5) . ?
N2 C31 1.468(4) . ?
N2 C29 1.465(4) . ?
N2 C26 1.364(4) . ?
C12 C11 1.473(5) . ?
C12 C13 1.389(6) . ?
O2 C21 1.375(4) . ?
O2 C22 1.383(4) . ?
C27 C26 1.425(5) . ?
C27 C28 1.363(5) . ?
C31 C32 1.522(5) . ?
C11 C10 1.386(5) . ?
C29 C30 1.523(5) . ?
C26 C25 1.410(5) . ?
C6 C1 1.417(5) . ?
C6 C5 1.388(5) . ?
C6 C7 1.473(5) . ?
C1 C2 1.385(5) . ?
C9 C10 1.404(6) . ?
C9 C8 1.377(5) . ?
C28 C23 1.412(5) . ?
C18 C19 1.197(5) . ?
C20 C24 1.363(5) . ?
C20 C21 1.464(5) . ?
C20 C19 1.431(5) . ?
C24 C23 1.413(5) . ?
C23 C22 1.408(5) . ?
C21 O1 1.212(4) . ?
C4 C5 1.388(6) . ?
C4 C3 1.388(5) . ?
C25 C22 1.375(5) . ?
C7 C8 1.391(5) . ?
C2 C3 1.397(5) . ?
C13 C14 1.384(6) . ?
C16 C15 1.393(5) . ?
C15 C14 1.388(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au1 C17 81.28(13) . . ?
N1 Au1 C1 81.19(12) . . ?
C1 Au1 C17 162.44(14) . . ?
C18 Au1 C17 98.88(14) . . ?
C18 Au1 N1 179.47(13) . . ?
C18 Au1 C1 98.65(13) . . ?
C12 C17 Au1 110.7(3) . . ?
C16 C17 Au1 130.2(3) . . ?
C16 C17 C12 119.0(3) . . ?
C11 N1 Au1 117.5(2) . . ?
C7 N1 Au1 117.5(2) . . ?
C7 N1 C11 124.9(3) . . ?
C29 N2 C31 115.9(3) . . ?
C26 N2 C31 120.5(3) . . ?
C26 N2 C29 121.7(3) . . ?
C17 C12 C11 117.1(3) . . ?
C13 C12 C17 120.0(3) . . ?
C13 C12 C11 122.9(3) . . ?
C21 O2 C22 122.4(3) . . ?
C28 C27 C26 121.7(3) . . ?
N2 C31 C32 113.4(3) . . ?
N1 C11 C12 113.3(3) . . ?
N1 C11 C10 117.9(3) . . ?
C10 C11 C12 128.8(3) . . ?
N2 C29 C30 113.5(3) . . ?
N2 C26 C27 120.5(3) . . ?
N2 C26 C25 122.1(3) . . ?
C25 C26 C27 117.4(3) . . ?
C1 C6 C7 117.0(3) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C7 122.2(3) . . ?
C6 C1 Au1 110.8(2) . . ?
C2 C1 Au1 130.6(3) . . ?
C2 C1 C6 118.5(3) . . ?
C8 C9 C10 120.8(3) . . ?
C27 C28 C23 121.4(3) . . ?
C19 C18 Au1 178.3(3) . . ?
C24 C20 C21 119.2(3) . . ?
C24 C20 C19 124.1(3) . . ?
C19 C20 C21 116.8(3) . . ?
C20 C24 C23 121.4(3) . . ?
C28 C23 C24 124.7(3) . . ?
C22 C23 C28 116.1(3) . . ?
C22 C23 C24 119.2(3) . . ?
O2 C21 C20 118.3(3) . . ?
O1 C21 O2 116.4(3) . . ?
O1 C21 C20 125.4(3) . . ?
C5 C4 C3 120.3(3) . . ?
C22 C25 C26 119.5(3) . . ?
C6 C5 C4 119.6(3) . . ?
N1 C7 C6 113.4(3) . . ?
N1 C7 C8 118.0(3) . . ?
C8 C7 C6 128.6(3) . . ?
C11 C10 C9 119.0(3) . . ?
C1 C2 C3 120.6(3) . . ?
O2 C22 C23 119.5(3) . . ?
C25 C22 O2 116.9(3) . . ?
C25 C22 C23 123.6(3) . . ?
C14 C13 C12 120.1(4) . . ?
C18 C19 C20 178.3(4) . . ?
C17 C16 C15 120.4(4) . . ?
C14 C15 C16 120.2(4) . . ?
C4 C3 C2 120.1(3) . . ?
C13 C14 C15 120.3(4) . . ?
C9 C8 C7 119.4(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method ?
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_david69_0m_mono
_audit_block_doi                 10.5517/ccdc.csd.cc1mbsk9
_database_code_depnum_ccdc_archive 'CCDC 1499921'
_audit_update_record             
;
2016-08-19 deposited with the CCDC.
2016-12-05 downloaded from the CCDC.
;
_audit_creation_date             2016-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H51 Au B F2 N2 P'
_chemical_formula_sum            'C39 H51 Au B F2 N2 P'
_chemical_formula_weight         824.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9501(6)
_cell_length_b                   25.1526(13)
_cell_length_c                   13.6349(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.5560(10)
_cell_angle_gamma                90
_cell_volume                     3665.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.02
_cell_measurement_theta_min      3.51
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    8.261
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method DCM/hexane
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51256
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.527
_diffrn_reflns_theta_max         67.527
_diffrn_reflns_theta_min         3.514
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker X8 PROTEUM diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6319
_reflns_number_total             6512
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.177
_refine_diff_density_min         -3.726
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6512
_refine_ls_number_restraints     488
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+12.2880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1077
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34A-C38A = C38A-C36A
 2.45 with sigma of 0.02
 C39A-C35A = C35A-C37A
 2.45 with sigma of 0.02
 C39-C37 = C37-C35
 2.45 with sigma of 0.02
 C39A-C34A = C35A-C34A = C36A-C35A = C37A-C36A = C38A-C37A = C39A-C38A = C39-
 C38 = C39-C34 = C35-C34 = C36-C35 = C37-C36 = C38-C37
 1.53 with sigma of 0.02
 C38-C34 = C34-C36
 2.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Sof(C34A)=Sof(H34A)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C39A)=Sof(H39A)=
 Sof(H39B)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(C37A)=Sof(H37A)=Sof(H37B)=1-FVAR(1)
 Sof(C35)=Sof(H35C)=Sof(H35D)=Sof(C39)=Sof(H39C)=Sof(H39D)=Sof(C36)=Sof(H36C)=
 Sof(H36D)=Sof(C37)=Sof(H37C)=Sof(H37D)=Sof(C38)=Sof(H38C)=Sof(H38D)=Sof(C34)=
 Sof(H34)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C28(H28), C34A(H34A), C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C29(H29A,H29B), C25(H25A,H25B), C27(H27A,H27B), C24(H24A,
 H24B), C26(H26A,H26B), C33(H33A,H33B), C31(H31A,H31B), C32(H32A,H32B),
 C30(H30A,H30B), C36A(H36A,H36B), C39A(H39A,H39B), C35A(H35A,H35B), C35(H35C,
 H35D), C38A(H38A,H38B), C39(H39C,H39D), C36(H36C,H36D), C37A(H37A,H37B),
 C37(H37C,H37D), C38(H38C,H38D)
5.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C12(H12), C19(H19), C18(H18), C17(H17)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.21172(2) 0.04747(2) -0.00963(2) 0.03912(10) Uani 1 1 d . U . . .
P1 P 0.24848(9) 0.00840(4) 0.14419(7) 0.0271(2) Uani 1 1 d . U . . .
F2 F 0.2952(2) 0.13070(11) -0.58577(19) 0.0372(6) Uani 1 1 d . U . . .
F1 F 0.3368(2) 0.21217(11) -0.51553(19) 0.0394(6) Uani 1 1 d . U . . .
N1 N 0.1760(3) 0.15994(14) -0.4663(3) 0.0296(7) Uani 1 1 d . U . . .
N2 N 0.1421(3) 0.19984(13) -0.6361(3) 0.0283(7) Uani 1 1 d . U . . .
C1 C 0.1849(7) 0.0830(2) -0.1439(4) 0.0583(15) Uani 1 1 d . U . . .
B1 B 0.2432(4) 0.1753(2) -0.5513(4) 0.0296(9) Uani 1 1 d . U . . .
C22 C 0.1167(4) 0.01489(16) 0.2064(3) 0.0298(8) Uani 1 1 d . U . . .
H22 H 0.0462 -0.0066 0.1666 0.036 Uiso 1 1 calc R . . . .
C21 C -0.1825(4) 0.26938(18) -0.5341(3) 0.0337(9) Uani 1 1 d . U . . .
H21 H -0.1188 0.2954 -0.5301 0.040 Uiso 1 1 calc R . . . .
C20 C -0.3048(4) 0.2852(2) -0.5363(4) 0.0383(10) Uani 1 1 d . U . . .
H20 H -0.3245 0.3219 -0.5339 0.046 Uiso 1 1 calc R . . . .
C9 C -0.0228(4) 0.19977(16) -0.5425(3) 0.0316(9) Uani 1 1 d . U . . .
C23 C 0.0716(4) 0.07294(18) 0.2027(3) 0.0332(9) Uani 1 1 d . U . . .
H23A H 0.1400 0.0957 0.2398 0.040 Uiso 1 1 calc R . . . .
H23B H 0.0505 0.0851 0.1320 0.040 Uiso 1 1 calc R . . . .
C4 C 0.2298(4) 0.13475(18) -0.3813(3) 0.0366(10) Uani 1 1 d . U . . .
C13 C 0.1572(4) 0.21341(17) -0.7280(3) 0.0340(9) Uani 1 1 d . U . . .
C15 C 0.2786(5) 0.2065(2) -0.7594(4) 0.0429(11) Uani 1 1 d . U . . .
H15A H 0.3456 0.2236 -0.7101 0.064 Uiso 1 1 calc GR . . . .
H15B H 0.2730 0.2229 -0.8254 0.064 Uiso 1 1 calc GR . . . .
H15C H 0.2968 0.1685 -0.7633 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.0345(5) 0.15686(18) -0.3666(4) 0.0413(10) Uani 1 1 d . U . . .
C29 C 0.1627(6) -0.0916(2) 0.0781(5) 0.0517(12) Uani 1 1 d . U . . .
H29A H 0.1316 -0.0741 0.0124 0.062 Uiso 1 1 calc R . . . .
H29B H 0.0969 -0.0887 0.1173 0.062 Uiso 1 1 calc R . . . .
C10 C 0.0185(4) 0.21096(16) -0.6302(3) 0.0310(8) Uani 1 1 d . U . . .
C16 C -0.1528(4) 0.21601(18) -0.5378(4) 0.0387(10) Uani 1 1 d . U . . .
C8 C 0.0538(4) 0.17440(16) -0.4612(3) 0.0324(9) Uani 1 1 d . U . . .
C3 C 0.1437(5) 0.13141(18) -0.3181(4) 0.0422(10) Uani 1 1 d . U . . .
C25 C -0.0173(7) 0.0579(3) 0.3550(5) 0.0633(16) Uani 1 1 d . U . . .
H25A H 0.0492 0.0794 0.3979 0.076 Uiso 1 1 calc R . . . .
H25B H -0.0940 0.0611 0.3820 0.076 Uiso 1 1 calc R . . . .
C12 C 0.0436(5) 0.23249(19) -0.7843(4) 0.0414(10) Uani 1 1 d . U . . .
H12 H 0.0292 0.2444 -0.8520 0.050 Uiso 1 1 calc R . . . .
C27 C 0.1404(7) -0.0054(2) 0.3141(4) 0.0614(15) Uani 1 1 d . U . . .
H27A H 0.2102 0.0149 0.3560 0.074 Uiso 1 1 calc R . . . .
H27B H 0.1651 -0.0433 0.3157 0.074 Uiso 1 1 calc R . . . .
C2 C 0.1675(6) 0.1059(2) -0.2222(4) 0.0535(13) Uani 1 1 d . U . . .
C11 C -0.0446(5) 0.23126(18) -0.7254(4) 0.0391(10) Uani 1 1 d . U . . .
C5 C 0.3613(5) 0.1161(3) -0.3586(4) 0.0547(14) Uani 1 1 d . U . . .
H5A H 0.3719 0.0887 -0.4072 0.082 Uiso 1 1 calc GR . . . .
H5B H 0.3821 0.1012 -0.2906 0.082 Uiso 1 1 calc GR . . . .
H5C H 0.4170 0.1461 -0.3631 0.082 Uiso 1 1 calc GR . . . .
C19 C -0.3974(4) 0.2474(2) -0.5419(4) 0.0466(12) Uani 1 1 d . U . . .
H19 H -0.4816 0.2581 -0.5457 0.056 Uiso 1 1 calc R . . . .
C14 C -0.1802(5) 0.2450(2) -0.7617(4) 0.0530(14) Uani 1 1 d . U . . .
H14A H -0.2319 0.2175 -0.7399 0.080 Uiso 1 1 calc GR . . . .
H14B H -0.2000 0.2470 -0.8352 0.080 Uiso 1 1 calc GR . . . .
H14C H -0.1972 0.2794 -0.7337 0.080 Uiso 1 1 calc GR . . . .
C24 C -0.0426(4) 0.0788(2) 0.2486(4) 0.0515(13) Uani 1 1 d . U . . .
H24A H -0.0664 0.1168 0.2484 0.062 Uiso 1 1 calc R . . . .
H24B H -0.1137 0.0590 0.2071 0.062 Uiso 1 1 calc R . . . .
C26 C 0.0228(9) 0.0006(3) 0.3578(5) 0.0799(19) Uani 1 1 d . U . . .
H26A H -0.0458 -0.0212 0.3182 0.096 Uiso 1 1 calc R . . . .
H26B H 0.0407 -0.0124 0.4280 0.096 Uiso 1 1 calc R . . . .
C7 C -0.0753(7) 0.1643(2) -0.3193(6) 0.0697(19) Uani 1 1 d . U . . .
H7A H -0.1119 0.1995 -0.3368 0.105 Uiso 1 1 calc GR . . . .
H7B H -0.0480 0.1613 -0.2462 0.105 Uiso 1 1 calc GR . . . .
H7C H -0.1380 0.1369 -0.3441 0.105 Uiso 1 1 calc GR . . . .
C28 C 0.2796(5) -0.0631(2) 0.1337(3) 0.0442(11) Uani 1 1 d . U . . .
H28 H 0.3050 -0.0783 0.2029 0.053 Uiso 1 1 calc R . . . .
C18 C -0.3673(5) 0.1939(2) -0.5421(5) 0.0610(15) Uani 1 1 d . U . . .
H18 H -0.4305 0.1679 -0.5433 0.073 Uiso 1 1 calc R . . . .
C33 C 0.3860(5) -0.0716(3) 0.0792(5) 0.0600(15) Uani 1 1 d . U . . .
H33A H 0.3644 -0.0538 0.0128 0.072 Uiso 1 1 calc R . . . .
H33B H 0.4629 -0.0546 0.1184 0.072 Uiso 1 1 calc R . . . .
C17 C -0.2461(5) 0.1781(2) -0.5405(6) 0.0592(14) Uani 1 1 d . U . . .
H17 H -0.2264 0.1413 -0.5413 0.071 Uiso 1 1 calc R . . . .
C31 C 0.2959(6) -0.1572(2) 0.0086(4) 0.0604(15) Uani 1 1 d . U . . .
H31A H 0.3137 -0.1955 0.0032 0.073 Uiso 1 1 calc R . . . .
H31B H 0.2719 -0.1425 -0.0603 0.073 Uiso 1 1 calc R . . . .
C32 C 0.4119(7) -0.1297(3) 0.0642(5) 0.0732(19) Uani 1 1 d . U . . .
H32A H 0.4785 -0.1330 0.0258 0.088 Uiso 1 1 calc R . . . .
H32B H 0.4417 -0.1469 0.1304 0.088 Uiso 1 1 calc R . . . .
C30 C 0.1872(9) -0.1504(2) 0.0608(6) 0.0779(18) Uani 1 1 d . U . . .
H30A H 0.2065 -0.1692 0.1262 0.093 Uiso 1 1 calc R . . . .
H30B H 0.1110 -0.1666 0.0191 0.093 Uiso 1 1 calc R . . . .
C34A C 0.3814(8) 0.0295(4) 0.2450(7) 0.035(2) Uani 0.537(6) 1 d D U P A 1
H34A H 0.3504 0.0602 0.2793 0.042 Uiso 0.537(6) 1 calc R . P A 1
C36A C 0.5888(10) 0.0757(5) 0.2792(8) 0.056(2) Uani 0.537(6) 1 d D U P A 1
H36A H 0.5546 0.1070 0.3081 0.067 Uiso 0.537(6) 1 calc R . P A 1
H36B H 0.6575 0.0882 0.2482 0.067 Uiso 0.537(6) 1 calc R . P A 1
C39A C 0.4368(7) -0.0100(4) 0.3281(6) 0.0370(18) Uani 0.537(6) 1 d D U P A 1
H39A H 0.3693 -0.0236 0.3591 0.044 Uiso 0.537(6) 1 calc R . P A 1
H39B H 0.4728 -0.0405 0.2983 0.044 Uiso 0.537(6) 1 calc R . P A 1
C35A C 0.4876(8) 0.0513(4) 0.1995(7) 0.0420(18) Uani 0.537(6) 1 d D U P A 1
H35A H 0.5234 0.0221 0.1660 0.050 Uiso 0.537(6) 1 calc R . P A 1
H35B H 0.4538 0.0785 0.1482 0.050 Uiso 0.537(6) 1 calc R . P A 1
C35 C 0.4487(8) 0.0844(5) 0.1493(7) 0.041(2) Uani 0.463(6) 1 d D U P A 2
H35C H 0.4843 0.0616 0.1033 0.049 Uiso 0.463(6) 1 calc R . P A 2
H35D H 0.3855 0.1080 0.1078 0.049 Uiso 0.463(6) 1 calc R . P A 2
C38A C 0.5369(8) 0.0151(4) 0.4080(7) 0.051(2) Uani 0.537(6) 1 d D U P A 1
H38A H 0.5716 -0.0118 0.4596 0.061 Uiso 0.537(6) 1 calc R . P A 1
H38B H 0.5001 0.0442 0.4411 0.061 Uiso 0.537(6) 1 calc R . P A 1
C39 C 0.4792(9) 0.0157(4) 0.2861(9) 0.0442(19) Uani 0.463(6) 1 d D U P A 2
H39C H 0.5177 -0.0099 0.2467 0.053 Uiso 0.463(6) 1 calc R . P A 2
H39D H 0.4358 -0.0048 0.3304 0.053 Uiso 0.463(6) 1 calc R . P A 2
C36 C 0.5516(9) 0.1178(5) 0.2118(9) 0.053(2) Uani 0.463(6) 1 d D U P A 2
H36C H 0.5943 0.1384 0.1672 0.063 Uiso 0.463(6) 1 calc R . P A 2
H36D H 0.5153 0.1433 0.2530 0.063 Uiso 0.463(6) 1 calc R . P A 2
C37A C 0.6405(10) 0.0369(5) 0.3622(8) 0.058(2) Uani 0.537(6) 1 d D U P A 1
H37A H 0.7034 0.0550 0.4147 0.070 Uiso 0.537(6) 1 calc R . P A 1
H37B H 0.6825 0.0073 0.3348 0.070 Uiso 0.537(6) 1 calc R . P A 1
C37 C 0.6444(10) 0.0823(5) 0.2792(9) 0.058(2) Uani 0.463(6) 1 d D U P A 2
H37C H 0.7119 0.1043 0.3198 0.070 Uiso 0.463(6) 1 calc R . P A 2
H37D H 0.6828 0.0579 0.2376 0.070 Uiso 0.463(6) 1 calc R . P A 2
C38 C 0.5807(11) 0.0497(5) 0.3499(10) 0.056(2) Uani 0.463(6) 1 d D U P A 2
H38C H 0.6431 0.0268 0.3939 0.067 Uiso 0.463(6) 1 calc R . P A 2
H38D H 0.5437 0.0739 0.3929 0.067 Uiso 0.463(6) 1 calc R . P A 2
C34 C 0.3857(9) 0.0495(4) 0.2158(8) 0.032(2) Uani 0.463(6) 1 d D U P A 2
H34 H 0.3499 0.0745 0.2593 0.038 Uiso 0.463(6) 1 calc R . P 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2713(11) . ?
Au1 C1 2.001(5) . ?
P1 C22 1.834(4) . ?
P1 C28 1.841(5) . ?
P1 C34A 1.850(9) . ?
P1 C34 1.909(10) . ?
F2 B1 1.386(6) . ?
F1 B1 1.389(5) . ?
N1 B1 1.552(6) . ?
N1 C4 1.340(6) . ?
N1 C8 1.402(6) . ?
N2 B1 1.545(6) . ?
N2 C13 1.343(6) . ?
N2 C10 1.401(6) . ?
C1 C2 1.191(8) . ?
C22 C23 1.538(6) . ?
C22 C27 1.522(6) . ?
C21 C20 1.391(6) . ?
C21 C16 1.385(6) . ?
C20 C19 1.380(7) . ?
C9 C10 1.396(6) . ?
C9 C16 1.495(6) . ?
C9 C8 1.391(7) . ?
C23 C24 1.523(6) . ?
C4 C3 1.412(7) . ?
C4 C5 1.481(8) . ?
C13 C15 1.492(7) . ?
C13 C12 1.397(7) . ?
C6 C8 1.422(6) . ?
C6 C3 1.390(8) . ?
C6 C7 1.494(7) . ?
C29 C28 1.519(8) . ?
C29 C30 1.530(7) . ?
C10 C11 1.426(6) . ?
C16 C17 1.393(7) . ?
C3 C2 1.429(7) . ?
C25 C24 1.511(10) . ?
C25 C26 1.504(10) . ?
C12 C11 1.384(7) . ?
C27 C26 1.539(10) . ?
C11 C14 1.499(7) . ?
C19 C18 1.387(8) . ?
C28 C33 1.527(8) . ?
C18 C17 1.381(8) . ?
C33 C32 1.511(8) . ?
C31 C32 1.499(10) . ?
C31 C30 1.524(9) . ?
C34A C39A 1.529(11) . ?
C34A C35A 1.534(11) . ?
C36A C35A 1.504(11) . ?
C36A C37A 1.508(13) . ?
C39A C38A 1.506(10) . ?
C35 C36 1.511(11) . ?
C35 C34 1.530(12) . ?
C38A C37A 1.513(13) . ?
C39 C38 1.518(12) . ?
C39 C34 1.505(12) . ?
C36 C37 1.506(14) . ?
C37 C38 1.543(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 178.1(2) . . ?
C22 P1 Au1 112.92(14) . . ?
C22 P1 C28 107.5(2) . . ?
C22 P1 C34A 101.6(3) . . ?
C22 P1 C34 109.1(4) . . ?
C28 P1 Au1 110.46(15) . . ?
C28 P1 C34A 102.1(4) . . ?
C28 P1 C34 115.5(4) . . ?
C34A P1 Au1 121.0(3) . . ?
C34 P1 Au1 101.5(3) . . ?
C4 N1 B1 125.0(4) . . ?
C4 N1 C8 109.0(4) . . ?
C8 N1 B1 125.8(4) . . ?
C13 N2 B1 125.8(4) . . ?
C13 N2 C10 108.6(4) . . ?
C10 N2 B1 125.5(3) . . ?
C2 C1 Au1 177.6(5) . . ?
F2 B1 F1 109.5(4) . . ?
F2 B1 N1 110.3(4) . . ?
F2 B1 N2 110.5(3) . . ?
F1 B1 N1 109.7(3) . . ?
F1 B1 N2 110.5(4) . . ?
N2 B1 N1 106.2(3) . . ?
C23 C22 P1 110.4(3) . . ?
C27 C22 P1 115.5(4) . . ?
C27 C22 C23 109.6(4) . . ?
C16 C21 C20 120.6(4) . . ?
C19 C20 C21 119.7(4) . . ?
C10 C9 C16 118.0(4) . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 C16 120.4(4) . . ?
C24 C23 C22 111.4(4) . . ?
N1 C4 C3 109.2(4) . . ?
N1 C4 C5 123.7(4) . . ?
C3 C4 C5 127.0(4) . . ?
N2 C13 C15 122.5(4) . . ?
N2 C13 C12 108.9(4) . . ?
C12 C13 C15 128.6(4) . . ?
C8 C6 C7 130.1(5) . . ?
C3 C6 C8 107.0(4) . . ?
C3 C6 C7 122.8(5) . . ?
C28 C29 C30 112.2(6) . . ?
N2 C10 C11 107.6(4) . . ?
C9 C10 N2 120.4(4) . . ?
C9 C10 C11 132.0(4) . . ?
C21 C16 C9 120.0(4) . . ?
C21 C16 C17 119.2(4) . . ?
C17 C16 C9 120.8(4) . . ?
N1 C8 C6 107.2(4) . . ?
C9 C8 N1 119.7(4) . . ?
C9 C8 C6 133.0(4) . . ?
C4 C3 C2 124.9(5) . . ?
C6 C3 C4 107.5(4) . . ?
C6 C3 C2 127.5(5) . . ?
C26 C25 C24 110.4(5) . . ?
C11 C12 C13 108.9(4) . . ?
C22 C27 C26 111.0(6) . . ?
C1 C2 C3 177.7(6) . . ?
C10 C11 C14 129.2(5) . . ?
C12 C11 C10 105.9(4) . . ?
C12 C11 C14 124.7(5) . . ?
C20 C19 C18 119.8(4) . . ?
C25 C24 C23 111.4(5) . . ?
C25 C26 C27 110.4(5) . . ?
C29 C28 P1 110.5(3) . . ?
C29 C28 C33 109.9(4) . . ?
C33 C28 P1 110.4(4) . . ?
C17 C18 C19 120.5(5) . . ?
C32 C33 C28 112.7(6) . . ?
C18 C17 C16 120.0(5) . . ?
C32 C31 C30 112.0(5) . . ?
C31 C32 C33 110.6(5) . . ?
C31 C30 C29 111.1(5) . . ?
C39A C34A P1 119.0(7) . . ?
C39A C34A C35A 108.6(7) . . ?
C35A C34A P1 110.2(6) . . ?
C35A C36A C37A 112.0(9) . . ?
C38A C39A C34A 111.9(8) . . ?
C36A C35A C34A 111.0(8) . . ?
C36 C35 C34 111.2(8) . . ?
C39A C38A C37A 110.2(8) . . ?
C34 C39 C38 111.0(9) . . ?
C37 C36 C35 109.7(9) . . ?
C36A C37A C38A 110.6(9) . . ?
C36 C37 C38 111.1(10) . . ?
C39 C38 C37 108.4(10) . . ?
C35 C34 P1 114.5(7) . . ?
C39 C34 P1 111.7(7) . . ?
C39 C34 C35 111.7(9) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 06/06/2014
_olex2_date_sample_submission    06/06/2014
_olex2_submission_original_sample_id PCy3AuBOD
_olex2_submission_special_instructions 'No special instructions were received'
