# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1049919'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-06-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PUBL004_GLOBAL              
;
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RESPONSE: ...
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_vrf_PUBL005_GLOBAL              
;
PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
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_vrf_PUBL006_GLOBAL              
;
PROBLEM: _publ_requested_journal is missing
RESPONSE: ...
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_vrf_PUBL008_GLOBAL              
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PROBLEM: _publ_section_title is missing. Title of paper.
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_vrf_PUBL009_GLOBAL              
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_vrf_PUBL010_GLOBAL              
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PROBLEM: _publ_section_abstract is missing.
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_vrf_DIFF005_4                   
;
PROBLEM: _diffrn_measurement_method is missing
RESPONSE: ...
;
# end Validation Reply Form

#Added by publCIF (mar 17. feb 11:28:58 2015)

_publcif_datablock.id            {39179c3d-a75c-4c35-9e89-986fe0cc1011}


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H20 Au Br F3 P'
_chemical_formula_weight         685.26

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.3781(2)
_cell_length_b                   14.3827(2)
_cell_length_c                   19.3153(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2327.49(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9467
_cell_measurement_theta_min      4.2274
_cell_measurement_theta_max      28.8283

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    8.140
_shelx_estimated_absorpt_T_min   0.143
_shelx_estimated_absorpt_T_max   0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            14688
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.236
_diffrn_reflns_theta_max         28.892
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_orient_matrix_UB_11      -0.0289143000
_diffrn_orient_matrix_UB_12      0.0093873000
_diffrn_orient_matrix_UB_13      0.0337916000
_diffrn_orient_matrix_UB_21      -0.0199847000
_diffrn_orient_matrix_UB_22      0.0458755000
_diffrn_orient_matrix_UB_23      -0.0102752000
_diffrn_orient_matrix_UB_31      -0.0770721000
_diffrn_orient_matrix_UB_32      -0.0154133000
_diffrn_orient_matrix_UB_33      -0.0100281000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   -4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615   77.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   19.0000 -180.0000 117

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   38.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -57.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   77.0000 -120.0000 106

;
_reflns_number_total             5377
_reflns_number_gt                5203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_max     0.921
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+3.1182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.311(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5377
_refine_ls_number_parameters     281
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Au Au 0.21041(3) 0.57254(2) 0.43384(2) 0.01797(6) Uani 1 1 d . . . . .
Br Br 0.20646(9) 0.40653(4) 0.44858(3) 0.02899(14) Uani 1 1 d . . . . .
F1 F 0.0763(5) 0.7535(3) 0.4516(2) 0.0371(10) Uani 1 1 d . . . . .
F2 F 0.3327(5) 0.7579(3) 0.4482(3) 0.0529(14) Uani 1 1 d . . . . .
F3 F 0.1996(6) 0.7418(3) 0.3551(2) 0.0439(10) Uani 1 1 d . . . . .
C1 C 0.2053(7) 0.7192(4) 0.4234(2) 0.0161(10) Uani 1 1 d . U . . .
P P 0.49930(17) 0.58958(9) 0.17822(7) 0.0134(3) Uani 1 1 d . . . . .
C2 C 0.3725(8) 0.6892(4) 0.1684(3) 0.0158(11) Uani 1 1 d . . . . .
C3 C 0.2164(9) 0.6786(4) 0.1437(3) 0.0220(12) Uani 1 1 d . . . . .
H3 H 0.1764 0.6185 0.1329 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1218(8) 0.7551(5) 0.1351(3) 0.0260(14) Uani 1 1 d . . . . .
H4 H 0.0153 0.7476 0.1192 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1784(8) 0.8429(4) 0.1492(3) 0.0235(14) Uani 1 1 d . . . . .
H5 H 0.1117 0.8955 0.1423 0.028 Uiso 1 1 calc R U . . .
C6 C 0.3335(8) 0.8545(4) 0.1734(3) 0.0221(13) Uani 1 1 d . . . . .
H6 H 0.3729 0.9151 0.1830 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4304(7) 0.7777(4) 0.1835(3) 0.0192(12) Uani 1 1 d . . . . .
H7 H 0.5358 0.7853 0.2007 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3739(7) 0.4894(4) 0.1852(3) 0.0160(11) Uani 1 1 d . . . . .
C9 C 0.3226(8) 0.4441(4) 0.1251(3) 0.0225(13) Uani 1 1 d . . . . .
H9 H 0.3650 0.4621 0.0814 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2120(10) 0.3741(4) 0.1285(3) 0.0263(13) Uani 1 1 d . . . . .
H10 H 0.1798 0.3427 0.0875 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1473(8) 0.3492(4) 0.1917(4) 0.0256(14) Uani 1 1 d . . . . .
H11 H 0.0685 0.3018 0.1939 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1970(8) 0.3933(4) 0.2520(3) 0.0214(12) Uani 1 1 d . . . . .
H12 H 0.1532 0.3756 0.2954 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3113(7) 0.4633(4) 0.2485(3) 0.0169(11) Uani 1 1 d . . . . .
H13 H 0.3464 0.4932 0.2896 0.020 Uiso 1 1 calc R U . . .
C14 C 0.6176(7) 0.6048(4) 0.2549(3) 0.0154(11) Uani 1 1 d . . . . .
C15 C 0.5462(7) 0.6375(4) 0.3156(3) 0.0188(12) Uani 1 1 d . . . . .
H15 H 0.4370 0.6554 0.3153 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6338(9) 0.6440(4) 0.3758(3) 0.0227(13) Uani 1 1 d . . . . .
H16 H 0.5844 0.6656 0.4170 0.027 Uiso 1 1 calc R U . . .
C17 C 0.7933(9) 0.6190(4) 0.3765(3) 0.0221(12) Uani 1 1 d . . . . .
H17 H 0.8529 0.6232 0.4183 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8666(7) 0.5876(4) 0.3161(3) 0.0198(12) Uani 1 1 d . . . . .
H18 H 0.9765 0.5712 0.3165 0.024 Uiso 1 1 calc R U . . .
C19 C 0.7789(7) 0.5805(4) 0.2555(3) 0.0179(10) Uani 1 1 d . . . . .
H19 H 0.8287 0.5591 0.2143 0.021 Uiso 1 1 calc R U . . .
C20 C 0.6335(7) 0.5769(4) 0.1067(2) 0.0148(10) Uani 1 1 d . . . . .
C21 C 0.7058(9) 0.4909(4) 0.0944(3) 0.0238(12) Uani 1 1 d . . . . .
H21 H 0.6746 0.4377 0.1201 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8230(8) 0.4842(5) 0.0445(3) 0.0261(14) Uani 1 1 d . . . . .
H22 H 0.8730 0.4260 0.0359 0.031 Uiso 1 1 calc R U . . .
C23 C 0.8681(8) 0.5618(5) 0.0067(3) 0.0289(14) Uani 1 1 d . . . . .
H23 H 0.9491 0.5564 -0.0274 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7970(10) 0.6466(4) 0.0182(3) 0.0253(13) Uani 1 1 d . . . . .
H24 H 0.8283 0.6994 -0.0080 0.030 Uiso 1 1 calc R U . . .
C25 C 0.6779(7) 0.6545(4) 0.0688(3) 0.0182(11) Uani 1 1 d . . . . .
H25 H 0.6279 0.7127 0.0770 0.022 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au C1 2.119(5) . ?
Au Br 2.4049(6) . ?
F1 C1 1.307(7) . ?
F2 C1 1.296(7) . ?
F3 C1 1.360(6) . ?
P C8 1.789(6) . ?
P C20 1.790(5) . ?
P C2 1.794(6) . ?
P C14 1.796(6) . ?
C2 C7 1.394(8) . ?
C2 C3 1.400(9) . ?
C3 C4 1.366(9) . ?
C4 C5 1.375(9) . ?
C5 C6 1.391(10) . ?
C6 C7 1.384(8) . ?
C8 C13 1.381(8) . ?
C8 C9 1.399(7) . ?
C9 C10 1.371(9) . ?
C10 C11 1.383(9) . ?
C11 C12 1.390(9) . ?
C12 C13 1.392(8) . ?
C14 C19 1.396(8) . ?
C14 C15 1.397(8) . ?
C15 C16 1.379(8) . ?
C16 C17 1.384(10) . ?
C17 C18 1.394(9) . ?
C18 C19 1.386(8) . ?
C20 C25 1.386(8) . ?
C20 C21 1.397(8) . ?
C21 C22 1.379(9) . ?
C22 C23 1.387(9) . ?
C23 C24 1.374(9) . ?
C24 C25 1.401(9) . ?

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 Au Br 177.64(15) . . ?
F2 C1 F1 111.4(5) . . ?
F2 C1 F3 106.6(5) . . ?
F1 C1 F3 106.5(5) . . ?
F2 C1 Au 112.1(4) . . ?
F1 C1 Au 110.6(4) . . ?
F3 C1 Au 109.3(3) . . ?
C8 P C20 110.2(3) . . ?
C8 P C2 107.7(3) . . ?
C20 P C2 111.8(3) . . ?
C8 P C14 111.1(3) . . ?
C20 P C14 107.6(3) . . ?
C2 P C14 108.5(3) . . ?
C7 C2 C3 119.7(6) . . ?
C7 C2 P 120.1(5) . . ?
C3 C2 P 120.2(5) . . ?
C4 C3 C2 119.7(6) . . ?
C3 C4 C5 121.0(6) . . ?
C4 C5 C6 119.9(6) . . ?
C7 C6 C5 120.0(6) . . ?
C6 C7 C2 119.7(5) . . ?
C13 C8 C9 119.5(5) . . ?
C13 C8 P 120.6(4) . . ?
C9 C8 P 119.5(4) . . ?
C10 C9 C8 120.6(5) . . ?
C9 C10 C11 119.9(5) . . ?
C10 C11 C12 120.3(6) . . ?
C11 C12 C13 119.7(5) . . ?
C8 C13 C12 120.1(5) . . ?
C19 C14 C15 119.5(5) . . ?
C19 C14 P 120.7(4) . . ?
C15 C14 P 119.8(5) . . ?
C16 C15 C14 120.2(6) . . ?
C15 C16 C17 120.3(6) . . ?
C16 C17 C18 120.1(6) . . ?
C19 C18 C17 119.8(6) . . ?
C18 C19 C14 120.1(5) . . ?
C25 C20 C21 120.4(5) . . ?
C25 C20 P 119.6(4) . . ?
C21 C20 P 119.6(4) . . ?
C22 C21 C20 119.4(5) . . ?
C21 C22 C23 120.3(6) . . ?
C24 C23 C22 120.8(6) . . ?
C23 C24 C25 119.5(5) . . ?
C20 C25 C24 119.7(5) . . ?

_refine_diff_density_max         1.292
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.117

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1049920'
# end Validation Reply Form


_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-06-15 downloaded from the CCDC.
;
_publcif_datablock.id            {4188dfa1-2432-4abf-a834-4c707628924e}



# start Validation Reply Form
_vrf_PLAT213_3                   
;
PROBLEM: Atom C14 has ADP max/min Ratio ..... 7.1 oblate
RESPONSE: This is a result of twinning. See the detailed
 description in the supporting information.
;
_vrf_PLAT215_3                   
;
PROBLEM: Disordered F6A has ADP max/min Ratio ..... 9.1
RESPONSE: This is a result of twinning and disorder. There
is a detailed description and a specific comment about this
atom in the supporting information.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 P +1, C2 Au2 Br F6 -1, C H2 Cl2 '
_chemical_formula_sum            'C27 H22 Au2 Br Cl2 F6 P'
_chemical_formula_weight         1036.16

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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 from amt770_tw4L_twin1_hklf4.cif_od
_cell_length_a                   11.2208(16)
_cell_length_b                   16.168(3)
_cell_length_c                   17.031(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.049(19)
_cell_angle_gamma                90
_cell_volume                     2937.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    1637
_cell_measurement_theta_min      8.6080
_cell_measurement_theta_max      27.8550

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    11.628
#
# Internal note (LRF)
# Data used for refinement from amt770_tw3Lv37_twin1_hklf5
_exptl_absorpt_correction_T_min  0.69916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Multi-scan absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_diffrn_ambient_temperature      100(1)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            10326
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.236
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10326
_reflns_number_gt                6600
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 See the following loop with _cell_oxdiff_* data items. The
 crystal was treated as having three domains.
 
 _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.
;
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 -1.0020 0.0008 0.0019 -0.0043 -1.0020 -0.0052 0.9450 -0.0072 0.9997
3 -1.0078 0.0143 -0.0230 0.0281 1.0012 -0.0049 0.0545 -0.0118 -0.9876

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
;
SIR-92;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany. 
;
_computing_publication_material  
;
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920--925.
;
_refine_special_details          
;
Refined as a 3-component twin. See the experimental details in the manuscript
and supporting information.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1652P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10326
_refine_ls_number_parameters     390
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.2633
_refine_ls_wR_factor_gt          0.2471
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.4730(2) 0.13127(14) 0.40915(14) 0.0410(6) Uani 0.5 1 d . . P . .
Au1 Au 0.40766(12) 0.09581(10) 0.52807(9) 0.0246(4) Uani 0.5 1 d D . P A -1
C1 C 0.3238(13) 0.0940(11) 0.6147(10) 0.048(3) Uani 0.5 1 d D U P A -1
F1 F 0.2006(9) 0.0891(9) 0.6080(8) 0.056(3) Uani 0.5 1 d D U P A -1
F2 F 0.3728(11) 0.1399(9) 0.6836(7) 0.056(3) Uani 0.5 1 d D U P A -1
F3 F 0.348(2) 0.0137(12) 0.6567(17) 0.071(6) Uani 0.5 1 d D U P A -1
Au2 Au 0.59269(12) -0.00108(10) 0.40616(9) 0.0267(4) Uani 0.5 1 d D . P A -2
C1A C 0.6762(13) -0.0940(11) 0.3853(10) 0.048(3) Uani 0.5 1 d D U P A -2
F1A F 0.7994(9) -0.0891(9) 0.3920(8) 0.056(3) Uani 0.5 1 d D U P A -2
F2A F 0.6272(11) -0.1399(9) 0.3164(7) 0.056(3) Uani 0.5 1 d D U P A -2
F3A F 0.692(2) -0.1594(14) 0.4432(12) 0.050(5) Uani 0.5 1 d D U P A -2
Br1A Br 0.5270(2) -0.13127(14) 0.59085(14) 0.0410(6) Uani 0.5 1 d . . P . .
Au3 Au 0.38462(12) -0.09518(10) 0.46176(9) 0.0271(4) Uani 0.5 1 d D . P A -1
C2 C 0.2335(18) -0.0831(15) 0.3574(13) 0.109(7) Uani 0.5 1 d D U P A -1
F4 F 0.1099(13) -0.0874(16) 0.3418(12) 0.130(7) Uani 0.5 1 d D U P A -1
F5 F 0.2580(17) -0.1149(14) 0.2916(10) 0.127(7) Uani 0.5 1 d D U P A -1
F6 F 0.221(3) 0.0055(14) 0.3378(18) 0.109(8) Uani 0.5 1 d D U P A -1
Au4 Au 0.66095(12) -0.00829(10) 0.61296(9) 0.0277(4) Uani 0.5 1 d D . P A -2
C2A C 0.7665(18) 0.0831(15) 0.6426(13) 0.109(7) Uani 0.5 1 d D U P A -2
F4A F 0.8901(13) 0.0874(16) 0.6582(12) 0.130(7) Uani 0.5 1 d D U P A -2
F5A F 0.7420(17) 0.1149(14) 0.7084(10) 0.127(7) Uani 0.5 1 d D U P A -2
F6A F 0.743(2) 0.1482(16) 0.5841(13) 0.082(7) Uani 0.5 1 d D U P A -2
P1 P 0.7770(4) 0.4425(3) 0.5620(3) 0.0190(9) Uani 1 1 d . U . . .
C3 C 0.6719(13) 0.4037(12) 0.6147(11) 0.022(3) Uani 1 1 d . U . . .
C4 C 0.6593(16) 0.3162(13) 0.6196(11) 0.026(4) Uani 1 1 d . U . . .
H4 H 0.7039 0.2804 0.5964 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5793(18) 0.2867(14) 0.6596(13) 0.036(4) Uani 1 1 d . U . . .
H5 H 0.5657 0.2302 0.6624 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5166(17) 0.3455(16) 0.6972(14) 0.037(5) Uani 1 1 d . U . . .
H6 H 0.4628 0.3257 0.7250 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5324(17) 0.4250(15) 0.6938(14) 0.036(5) Uani 1 1 d . U . . .
H7 H 0.4909 0.4598 0.7202 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6090(14) 0.4601(14) 0.6522(12) 0.028(4) Uani 1 1 d . U . . .
H8 H 0.6184 0.5171 0.6492 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9252(14) 0.3915(10) 0.6072(11) 0.018(3) Uani 1 1 d . U . . .
C10 C 0.9779(14) 0.3886(12) 0.6925(11) 0.024(4) Uani 1 1 d . U . . .
H10 H 0.9371 0.4135 0.7262 0.029 Uiso 1 1 calc R U . . .
C11 C 1.0884(15) 0.3496(12) 0.7265(12) 0.027(4) Uani 1 1 d . U . . .
H11 H 1.1223 0.3487 0.7837 0.033 Uiso 1 1 calc R U . . .
C12 C 1.1513(16) 0.3120(13) 0.6808(13) 0.029(4) Uani 1 1 d . U . . .
H12 H 1.2271 0.2854 0.7057 0.034 Uiso 1 1 calc R U . . .
C13 C 1.0984(15) 0.3141(13) 0.5933(13) 0.028(4) Uani 1 1 d . U . . .
H13 H 1.1398 0.2876 0.5607 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9884(14) 0.3541(11) 0.5563(12) 0.020(3) Uani 1 1 d . U . . .
H14 H 0.9557 0.3568 0.4990 0.024 Uiso 1 1 calc R U . . .
C15 C 0.7918(14) 0.5535(11) 0.5746(11) 0.019(3) Uani 1 1 d . U . . .
C16 C 0.8993(14) 0.5912(12) 0.6294(11) 0.020(3) Uani 1 1 d . U . . .
H16 H 0.9676 0.5591 0.6582 0.024 Uiso 1 1 calc R U . . .
C17 C 0.9021(17) 0.6713(12) 0.6394(13) 0.030(4) Uani 1 1 d . U . . .
H17 H 0.9727 0.6950 0.6764 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8037(15) 0.7225(13) 0.5969(11) 0.026(4) Uani 1 1 d . U . . .
H18 H 0.8082 0.7794 0.6049 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6987(16) 0.6861(13) 0.5421(13) 0.030(4) Uani 1 1 d . U . . .
H19 H 0.6320 0.7189 0.5123 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6927(14) 0.6018(12) 0.5317(12) 0.024(4) Uani 1 1 d . U . . .
H20 H 0.6215 0.5776 0.4957 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7192(14) 0.4202(12) 0.4544(11) 0.022(3) Uani 1 1 d . U . . .
C22 C 0.6207(14) 0.3660(11) 0.4199(11) 0.021(3) Uani 1 1 d . U . . .
H22 H 0.5810 0.3400 0.4537 0.025 Uiso 1 1 calc R U . . .
C23 C 0.5801(15) 0.3497(13) 0.3342(12) 0.027(4) Uani 1 1 d . U . . .
H23 H 0.5123 0.3150 0.3106 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6438(14) 0.3868(12) 0.2871(12) 0.026(4) Uani 1 1 d . U . . .
H24 H 0.6221 0.3732 0.2313 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7359(15) 0.4417(14) 0.3174(11) 0.027(4) Uani 1 1 d . U . . .
H25 H 0.7743 0.4663 0.2822 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7758(16) 0.4631(13) 0.4026(11) 0.025(4) Uani 1 1 d . U . . .
H26 H 0.8365 0.5034 0.4234 0.030 Uiso 1 1 calc R U . . .
C27 C 0.9128(19) 0.1145(16) 0.4617(15) 0.046(6) Uani 1 1 d . . . . .
H27A H 0.9656 0.1279 0.5171 0.055 Uiso 1 1 calc R U . . .
H27B H 0.8523 0.0735 0.4664 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0039(5) 0.0728(4) 0.4075(4) 0.0497(15) Uani 1 1 d . . . . .
Cl2 Cl 0.8323(5) 0.2045(4) 0.4156(4) 0.0571(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 Care will be needed when calculating geometrical details from the atomic
 coordinates used to describe this structure. As detailed in the 
 experimental description in the supporting information, in order to
 facilitate the use of geometrical restraints for the atoms of the 
 highly disordered anion, some atomic sites were split into symmetry
 equivalent components. 
 
 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
Br1 Au1 2.426(2) . ?
Br1 Au2 2.536(3) . ?
Au1 C1 1.981(16) . ?
Au1 Au3 3.271(2) . ?
C1 F2 1.353(15) . ?
C1 F1 1.354(14) . ?
C1 F3 1.466(19) . ?
Au2 C1A 1.862(17) . ?
Au2 Au4 3.366(2) . ?
C1A F2A 1.353(15) . ?
C1A F1A 1.354(14) . ?
C1A F3A 1.419(19) . ?
Br1A Au3 2.356(3) . ?
Br1A Au4 2.450(3) . ?
Au3 C2 2.05(2) . ?
C2 F4 1.330(16) . ?
C2 F5 1.338(16) . ?
C2 F6 1.47(2) . ?
Au4 C2A 1.86(2) . ?
Au4 F5A 2.55(2) . ?
C2A F4A 1.330(16) . ?
C2A F5A 1.338(16) . ?
C2A F6A 1.42(2) . ?
P1 C21 1.781(18) . ?
P1 C3 1.801(16) . ?
P1 C9 1.801(16) . ?
P1 C15 1.809(19) . ?
C3 C8 1.42(3) . ?
C3 C4 1.43(3) . ?
C4 C5 1.37(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.45(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.30(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.39(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.39(3) . ?
C9 C14 1.41(2) . ?
C10 C11 1.35(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.35(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.42(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.36(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.37(2) . ?
C15 C16 1.41(2) . ?
C16 C17 1.30(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.39(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.39(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.37(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.39(2) . ?
C21 C26 1.42(2) . ?
C22 C23 1.41(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.37(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.34(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.42(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 Cl1 1.71(2) . ?
C27 Cl2 1.76(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?

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 Br1 164.0(5) . . ?
C1 Au1 Au3 103.8(5) . . ?
Br1 Au1 Au3 86.96(7) . . ?
F2 C1 F1 103.6(12) . . ?
F2 C1 F3 95.6(14) . . ?
F1 C1 F3 91.3(13) . . ?
F2 C1 Au1 118.6(10) . . ?
F1 C1 Au1 130.2(11) . . ?
F3 C1 Au1 108.4(13) . . ?
C1A Au2 Br1 170.3(5) . . ?
C1A Au2 Au4 101.9(5) . . ?
Br1 Au2 Au4 87.62(7) . . ?
F2A C1A F1A 103.6(12) . . ?
F2A C1A F3A 97.2(14) . . ?
F1A C1A F3A 94.4(13) . . ?
F2A C1A Au2 121.0(12) . . ?
F1A C1A Au2 119.9(12) . . ?
F3A C1A Au2 115.6(13) . . ?
C2 Au3 Br1A 166.4(7) . . ?
C2 Au3 Au1 99.5(7) . . ?
Br1A Au3 Au1 87.33(8) . . ?
F4 C2 F5 106.5(16) . . ?
F4 C2 F6 89.2(15) . . ?
F5 C2 F6 102.4(17) . . ?
F4 C2 Au3 134.4(14) . . ?
F5 C2 Au3 111.1(13) . . ?
F6 C2 Au3 106.5(16) . . ?
C2A Au4 Br1A 173.5(7) . . ?
C2A Au4 F5A 30.4(6) . . ?
Br1A Au4 F5A 144.2(5) . . ?
C2A Au4 Au2 100.1(6) . . ?
Br1A Au4 Au2 86.41(7) . . ?
F5A Au4 Au2 124.0(5) . . ?
F4A C2A F5A 106.5(16) . . ?
F4A C2A F6A 93.3(16) . . ?
F5A C2A F6A 105.2(16) . . ?
F4A C2A Au4 129.2(16) . . ?
F5A C2A Au4 104.7(14) . . ?
F6A C2A Au4 115.7(16) . . ?
C2A F5A Au4 44.9(11) . . ?
C21 P1 C3 110.9(8) . . ?
C21 P1 C9 109.9(8) . . ?
C3 P1 C9 106.7(8) . . ?
C21 P1 C15 108.3(9) . . ?
C3 P1 C15 109.7(8) . . ?
C9 P1 C15 111.4(8) . . ?
C8 C3 C4 122.5(16) . . ?
C8 C3 P1 119.6(15) . . ?
C4 C3 P1 117.9(13) . . ?
C5 C4 C3 117.8(18) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 118(2) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 122.5(18) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 123(2) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C3 116(2) . . ?
C7 C8 H8 122.0 . . ?
C3 C8 H8 122.0 . . ?
C10 C9 C14 119.6(16) . . ?
C10 C9 P1 120.0(13) . . ?
C14 C9 P1 120.4(14) . . ?
C11 C10 C9 120.1(17) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 122.5(19) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C13 118.2(18) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 121.2(17) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 118.3(18) . . ?
C13 C14 H14 120.8 . . ?
C9 C14 H14 120.8 . . ?
C20 C15 C16 119.5(17) . . ?
C20 C15 P1 118.3(13) . . ?
C16 C15 P1 122.2(13) . . ?
C17 C16 C15 119.6(18) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 122.7(19) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 118.0(19) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C20 C19 C18 120.3(18) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C15 C20 C19 119.9(17) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C26 119.7(16) . . ?
C22 C21 P1 123.5(13) . . ?
C26 C21 P1 116.8(13) . . ?
C21 C22 C23 120.9(16) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 117.7(16) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C25 C24 C23 123.0(18) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C26 121.1(17) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 117.2(17) . . ?
C21 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
Cl1 C27 Cl2 113.2(13) . . ?
Cl1 C27 H27A 108.9 . . ?
Cl2 C27 H27A 108.9 . . ?
Cl1 C27 H27B 108.9 . . ?
Cl2 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?

_refine_diff_density_max         3.845
_refine_diff_density_min         -2.411
_refine_diff_density_rms         0.398

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1049921'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2015-06-15 downloaded from the CCDC.
;
_publcif_datablock.id            {df1a9729-19c7-47f8-838b-d80f565e71a8}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H40 Au6 Br2 F18 O2 P2'
_chemical_formula_weight         2490.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   11.6100(3)
_cell_length_b                   23.9064(7)
_cell_length_c                   11.1568(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.975(3)
_cell_angle_gamma                90.00
_cell_volume                     3066.66(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      4.1152
_cell_measurement_theta_max      28.8141

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            'translucent blue'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    15.749
_exptl_absorpt_correction_T_min  0.0481
_exptl_absorpt_correction_T_max  0.8584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measurement_method       ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16422
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.13
_diffrn_reflns_theta_max         28.87
_diffrn_orient_matrix_UB_11      0.0516727724
_diffrn_orient_matrix_UB_12      -0.0138218978
_diffrn_orient_matrix_UB_13      -0.0105491043
_diffrn_orient_matrix_UB_21      0.0309106606
_diffrn_orient_matrix_UB_22      0.0256057385
_diffrn_orient_matrix_UB_23      0.0084738331
_diffrn_orient_matrix_UB_31      0.0133123704
_diffrn_orient_matrix_UB_32      -0.0058090823
_diffrn_orient_matrix_UB_33      0.0627721770
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   59.00  102.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490 -111.0000 -164.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega  -30.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490    0.0000  -30.0000 117

#__ type_ start__ end____ width___ exp.time_
  4 omega -102.00  -32.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
  5 omega  -93.00   12.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -37.0000  -60.0000 105

#__ type_ start__ end____ width___ exp.time_
  6 omega  -92.00  -14.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega  -92.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000   90.0000 105

;
_reflns_number_total             3746
_reflns_number_gt                3147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3746
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.127586(18) 0.072732(10) 0.55929(2) 0.01697(9) Uani 1 1 d . . .
Au2 Au 0.34831(3) 0.0000 0.53119(3) 0.01898(10) Uani 1 2 d S . .
Br Br 0.06132(8) 0.0000 0.68897(8) 0.0265(2) Uani 1 2 d S . .
F1 F 0.1826(4) 0.18597(18) 0.5032(5) 0.0496(13) Uani 1 1 d . . .
F2 F 0.1056(4) 0.1403(2) 0.3469(4) 0.0449(12) Uani 1 1 d . . .
F3 F 0.2843(3) 0.12742(17) 0.4173(4) 0.0321(9) Uani 1 1 d . . .
F4 F 0.3714(5) 0.0000 0.7932(6) 0.054(2) Uani 1 2 d S . .
F5 F 0.5100(4) -0.04456(18) 0.7275(4) 0.0392(10) Uani 1 1 d . . .
O O 0.2307(6) 0.0000 0.2647(6) 0.0329(17) Uani 1 2 d S . .
C1 C 0.1766(5) 0.1340(3) 0.4536(6) 0.0209(13) Uani 1 1 d . . .
C2 C 0.4382(7) 0.0000 0.7024(8) 0.0226(19) Uani 1 2 d S . .
C3 C 0.2711(7) 0.0000 0.3582(10) 0.030(2) Uani 1 2 d S . .
P P 0.0000 0.20569(9) 0.0000 0.0158(4) Uani 1 2 d S . .
C4 C 0.1249(5) 0.1609(2) 0.0113(6) 0.0186(12) Uani 1 1 d . . .
C5 C 0.1281(6) 0.1189(3) -0.0760(6) 0.0264(15) Uani 1 1 d . . .
H5 H 0.0667 0.1156 -0.1414 0.032 Uiso 1 1 calc R . .
C6 C 0.2211(6) 0.0822(3) -0.0665(7) 0.0297(16) Uani 1 1 d . . .
H6 H 0.2238 0.0538 -0.1257 0.036 Uiso 1 1 calc R . .
C7 C 0.3107(6) 0.0869(3) 0.0294(6) 0.0242(14) Uani 1 1 d . . .
H7 H 0.3748 0.0618 0.0355 0.029 Uiso 1 1 calc R . .
C8 C 0.3066(5) 0.1279(3) 0.1160(6) 0.0226(13) Uani 1 1 d . . .
H8 H 0.3676 0.1307 0.1818 0.027 Uiso 1 1 calc R . .
C9 C 0.2143(5) 0.1648(3) 0.1075(5) 0.0170(12) Uani 1 1 d . . .
H9 H 0.2120 0.1929 0.1673 0.020 Uiso 1 1 calc R . .
C10 C -0.0099(5) 0.2500(2) -0.1325(5) 0.0153(11) Uani 1 1 d . . .
C11 C 0.0562(5) 0.2395(3) -0.2244(5) 0.0184(12) Uani 1 1 d . . .
H11 H 0.1114 0.2099 -0.2173 0.022 Uiso 1 1 calc R . .
C12 C 0.0402(5) 0.2731(3) -0.3276(6) 0.0219(13) Uani 1 1 d . . .
H12 H 0.0860 0.2670 -0.3906 0.026 Uiso 1 1 calc R . .
C13 C -0.0414(6) 0.3147(3) -0.3382(6) 0.0244(14) Uani 1 1 d . . .
H13 H -0.0533 0.3366 -0.4098 0.029 Uiso 1 1 calc R . .
C14 C -0.1067(5) 0.3252(3) -0.2460(6) 0.0201(13) Uani 1 1 d . . .
H14 H -0.1626 0.3544 -0.2539 0.024 Uiso 1 1 calc R . .
C15 C -0.0903(5) 0.2928(3) -0.1419(5) 0.0183(12) Uani 1 1 d . . .
H15 H -0.1340 0.3000 -0.0777 0.022 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 C1 2.011(6) . ?
Au1 Br 2.4530(7) . ?
Au1 Au1 3.0724(4) 2_556 ?
Au1 Au2 3.1483(3) . ?
Au2 C3 2.012(11) . ?
Au2 C2 2.045(9) . ?
Au2 Au1 3.1483(3) 6 ?
Br Au1 2.4530(7) 6 ?
F1 C1 1.358(8) . ?
F2 C1 1.360(7) . ?
F3 C1 1.376(7) . ?
F4 C2 1.358(10) . ?
F5 C2 1.358(6) . ?
O C3 1.083(11) . ?
C2 F5 1.358(6) 6 ?
P C4 1.794(6) 2 ?
P C4 1.794(6) . ?
P C10 1.810(6) . ?
P C10 1.810(6) 2 ?
C4 C9 1.389(8) . ?
C4 C5 1.402(9) . ?
C5 C6 1.384(9) . ?
C6 C7 1.389(9) . ?
C7 C8 1.381(9) . ?
C8 C9 1.382(8) . ?
C10 C15 1.378(8) . ?
C10 C11 1.386(8) . ?
C11 C12 1.394(9) . ?
C12 C13 1.366(9) . ?
C13 C14 1.383(9) . ?
C14 C15 1.387(8) . ?

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 Br 177.88(18) . . ?
C1 Au1 Au1 94.71(17) . 2_556 ?
Br Au1 Au1 83.76(2) . 2_556 ?
C1 Au1 Au2 92.49(18) . . ?
Br Au1 Au2 89.63(2) . . ?
Au1 Au1 Au2 134.968(9) 2_556 . ?
C3 Au2 C2 175.8(3) . . ?
C3 Au2 Au1 80.5(2) . 6 ?
C2 Au2 Au1 102.94(19) . 6 ?
C3 Au2 Au1 80.5(2) . . ?
C2 Au2 Au1 102.94(19) . . ?
Au1 Au2 Au1 67.048(10) 6 . ?
Au1 Br Au1 90.28(3) 6 . ?
F1 C1 F2 104.3(5) . . ?
F1 C1 F3 103.1(5) . . ?
F2 C1 F3 102.7(5) . . ?
F1 C1 Au1 115.5(4) . . ?
F2 C1 Au1 114.0(4) . . ?
F3 C1 Au1 115.6(4) . . ?
F5 C2 F5 103.3(7) . 6 ?
F5 C2 F4 104.1(5) . . ?
F5 C2 F4 104.1(5) 6 . ?
F5 C2 Au2 114.3(5) . . ?
F5 C2 Au2 114.3(5) 6 . ?
F4 C2 Au2 115.2(6) . . ?
O C3 Au2 179.2(8) . . ?
C4 P C4 106.6(4) 2 . ?
C4 P C10 109.5(3) 2 . ?
C4 P C10 111.5(3) . . ?
C4 P C10 111.5(3) 2 2 ?
C4 P C10 109.5(3) . 2 ?
C10 P C10 108.3(4) . 2 ?
C9 C4 C5 119.8(5) . . ?
C9 C4 P 121.6(5) . . ?
C5 C4 P 118.6(5) . . ?
C6 C5 C4 119.8(6) . . ?
C5 C6 C7 120.0(6) . . ?
C8 C7 C6 120.1(6) . . ?
C7 C8 C9 120.5(6) . . ?
C8 C9 C4 119.9(6) . . ?
C15 C10 C11 121.1(5) . . ?
C15 C10 P 117.5(4) . . ?
C11 C10 P 121.3(5) . . ?
C10 C11 C12 118.8(6) . . ?
C13 C12 C11 120.1(6) . . ?
C12 C13 C14 120.8(6) . . ?
C13 C14 C15 119.7(6) . . ?
C10 C15 C14 119.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.135
_refine_diff_density_min         -2.264
_refine_diff_density_rms         0.275
