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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc1pz932
_database_code_depnum_ccdc_archive 'CCDC 1578244'
loop_
_audit_author_name
_audit_author_address
'Shiv pal'
;IISER Pune
India
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H50 Au2 Cl2 N2 P4'
_chemical_formula_sum            'C60 H50 Au2 Cl2 N2 P4'
_chemical_formula_weight         1387.73

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.8734(10)
_cell_length_b                   11.6662(12)
_cell_length_c                   12.3849(12)
_cell_angle_alpha                70.703(3)
_cell_angle_beta                 81.836(3)
_cell_angle_gamma                74.313(3)
_cell_volume                     1294.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.31

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   0.6829
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    5.931
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick,G.M(2012)SADABS.Bruker AXS Inc.,Madison,Wisconsin,USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49441
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.506
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6410
_reflns_number_gt                5826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+0.6769P] 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_number_reflns         6410
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0374
_refine_ls_wR_factor_gt          0.0354
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_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
Au01 Au 0.35578(2) 0.55845(2) 0.54175(2) 0.01265(3) Uani 1 1 d . . . . .
P1 P 0.28621(6) 0.64354(5) 0.35605(5) 0.01237(11) Uani 1 1 d . . . . .
P2 P 0.58845(6) 0.63332(5) 0.31381(4) 0.01135(11) Uani 1 1 d . . . . .
Cl04 Cl 0.30885(7) 0.71800(5) 0.65454(5) 0.02720(14) Uani 1 1 d . . . . .
N1 N 0.42633(19) 0.66713(17) 0.25994(15) 0.0136(4) Uani 1 1 d . . . . .
C2 C 0.4048(2) 0.7217(2) 0.13789(18) 0.0151(4) Uani 1 1 d . . . . .
C3 C 0.7054(2) 0.6507(2) 0.18493(18) 0.0142(4) Uani 1 1 d . . . . .
C4 C 0.5989(2) 0.7629(2) 0.35961(18) 0.0142(4) Uani 1 1 d . . . . .
C5 C 0.3049(3) 0.4266(2) 0.30187(19) 0.0197(5) Uani 1 1 d . . . . .
H5 H 0.4018 0.4179 0.2969 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2136(2) 0.5320(2) 0.32372(18) 0.0150(4) Uani 1 1 d . . . . .
C7 C 0.7676(3) 0.7510(2) 0.13975(19) 0.0213(5) Uani 1 1 d . . . . .
H7 H 0.7523 0.8113 0.1769 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7205(3) 0.7465(2) 0.41368(19) 0.0188(5) Uani 1 1 d . . . . .
H8 H 0.7828 0.6682 0.4350 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5016(3) 0.8779(2) 0.3358(2) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.4182 0.8890 0.3028 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1394(2) 0.8714(2) 0.38354(19) 0.0184(5) Uani 1 1 d . . . . .
H10 H 0.1872 0.8443 0.4504 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1566(2) 0.7923(2) 0.31647(19) 0.0152(4) Uani 1 1 d . . . . .
C12 C 0.0694(3) 0.5409(2) 0.3357(2) 0.0245(5) Uani 1 1 d . . . . .
H12 H 0.0078 0.6105 0.3509 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2511(3) 0.3351(2) 0.2877(2) 0.0272(6) Uani 1 1 d . . . . .
H13 H 0.3117 0.2668 0.2696 0.033 Uiso 1 1 calc R U . . .
C14 C 0.0821(2) 0.8339(2) 0.2172(2) 0.0193(5) Uani 1 1 d . . . . .
H14 H 0.0920 0.7817 0.1723 0.023 Uiso 1 1 calc R U . . .
C15 C 0.7487(3) 0.8465(3) 0.4356(2) 0.0261(6) Uani 1 1 d . . . . .
H15 H 0.8317 0.8361 0.4689 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3904(3) 0.6477(2) 0.0752(2) 0.0265(6) Uani 1 1 d . . . . .
H16 H 0.3953 0.5631 0.1109 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0169(3) 0.4462(3) 0.3253(2) 0.0301(6) Uani 1 1 d . . . . .
H17 H -0.0795 0.4515 0.3352 0.036 Uiso 1 1 calc R U . . .
C18 C -0.0065(2) 0.9529(2) 0.1854(2) 0.0228(5) Uani 1 1 d . . . . .
H18 H -0.0558 0.9802 0.1193 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7323(3) 0.5594(2) 0.1299(2) 0.0231(5) Uani 1 1 d . . . . .
H19 H 0.6938 0.4902 0.1610 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5296(3) 0.9757(2) 0.3617(2) 0.0284(6) Uani 1 1 d . . . . .
H20 H 0.4635 1.0521 0.3475 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1070(3) 0.3448(3) 0.3003(2) 0.0301(6) Uani 1 1 d . . . . .
H21 H 0.0714 0.2824 0.2918 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6538(3) 0.9612(2) 0.4082(2) 0.0301(6) Uani 1 1 d . . . . .
H22 H 0.6738 1.0289 0.4212 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4002(3) 0.8468(2) 0.0829(2) 0.0274(6) Uani 1 1 d . . . . .
H23 H 0.4100 0.8976 0.1241 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0511(3) 0.9905(2) 0.3503(2) 0.0234(5) Uani 1 1 d . . . . .
H24 H 0.0408 1.0433 0.3946 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3808(3) 0.8966(3) -0.0336(2) 0.0348(7) Uani 1 1 d . . . . .
H25 H 0.3791 0.9806 -0.0703 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3640(3) 0.8234(3) -0.0958(2) 0.0316(6) Uani 1 1 d . . . . .
H26 H 0.3497 0.8576 -0.1737 0.038 Uiso 1 1 calc R U . . .
C27 C 0.8157(3) 0.5715(3) 0.0297(2) 0.0324(6) Uani 1 1 d . . . . .
H27 H 0.8312 0.5116 -0.0079 0.039 Uiso 1 1 calc R U . . .
C28 C -0.0218(3) 1.0310(2) 0.2518(2) 0.0238(5) Uani 1 1 d . . . . .
H28 H -0.0811 1.1108 0.2302 0.029 Uiso 1 1 calc R U . . .
C29 C 0.3687(3) 0.6998(3) -0.0410(2) 0.0360(7) Uani 1 1 d . . . . .
H29 H 0.3571 0.6498 -0.0824 0.043 Uiso 1 1 calc R U . . .
C30 C 0.8764(3) 0.6723(3) -0.0153(2) 0.0347(7) Uani 1 1 d . . . . .
H30 H 0.9334 0.6796 -0.0826 0.042 Uiso 1 1 calc R U . . .
C31 C 0.8527(3) 0.7621(3) 0.0395(2) 0.0318(6) Uani 1 1 d . . . . .
H31 H 0.8938 0.8299 0.0092 0.038 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
Au01 P1 2.3060(6) . ?
Au01 P2 2.3403(6) 2_666 ?
Au01 Cl04 2.5882(6) . ?
Au01 Au01 3.0059(3) 2_666 ?
P1 N1 1.7112(19) . ?
P1 C6 1.816(2) . ?
P1 C11 1.818(2) . ?
P2 N1 1.7179(18) . ?
P2 C4 1.813(2) . ?
P2 C3 1.820(2) . ?
P2 Au01 2.3403(6) 2_666 ?
N1 C2 1.455(3) . ?
C2 C23 1.383(3) . ?
C2 C16 1.382(3) . ?
C3 C7 1.386(3) . ?
C3 C19 1.393(3) . ?
C4 C9 1.389(3) . ?
C4 C8 1.395(3) . ?
C5 C13 1.381(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9300 . ?
C6 C12 1.390(3) . ?
C7 C31 1.386(3) . ?
C7 H7 0.9300 . ?
C8 C15 1.385(3) . ?
C8 H8 0.9300 . ?
C9 C20 1.385(3) . ?
C9 H9 0.9300 . ?
C10 C24 1.389(3) . ?
C10 C11 1.398(3) . ?
C10 H10 0.9300 . ?
C11 C14 1.399(3) . ?
C12 C17 1.389(4) . ?
C12 H12 0.9300 . ?
C13 C21 1.386(4) . ?
C13 H13 0.9300 . ?
C14 C18 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C22 1.377(4) . ?
C15 H15 0.9300 . ?
C16 C29 1.389(3) . ?
C16 H16 0.9300 . ?
C17 C21 1.372(4) . ?
C17 H17 0.9300 . ?
C18 C28 1.384(4) . ?
C18 H18 0.9300 . ?
C19 C27 1.377(4) . ?
C19 H19 0.9300 . ?
C20 C22 1.374(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C25 1.386(3) . ?
C23 H23 0.9300 . ?
C24 C28 1.384(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9300 . ?
C26 C29 1.367(4) . ?
C26 H26 0.9300 . ?
C27 C30 1.380(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.381(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au01 P2 141.388(19) . 2_666 ?
P1 Au01 Cl04 114.32(2) . . ?
P2 Au01 Cl04 102.43(2) 2_666 . ?
P1 Au01 Au01 90.378(15) . 2_666 ?
P2 Au01 Au01 78.152(15) 2_666 2_666 ?
Cl04 Au01 Au01 123.829(16) . 2_666 ?
N1 P1 C6 106.74(10) . . ?
N1 P1 C11 104.20(10) . . ?
C6 P1 C11 106.29(10) . . ?
N1 P1 Au01 111.49(6) . . ?
C6 P1 Au01 108.11(7) . . ?
C11 P1 Au01 119.27(7) . . ?
N1 P2 C4 108.52(10) . . ?
N1 P2 C3 102.31(9) . . ?
C4 P2 C3 102.13(10) . . ?
N1 P2 Au01 114.43(7) . 2_666 ?
C4 P2 Au01 112.21(7) . 2_666 ?
C3 P2 Au01 116.08(7) . 2_666 ?
C2 N1 P1 120.25(14) . . ?
C2 N1 P2 122.08(15) . . ?
P1 N1 P2 117.55(10) . . ?
C23 C2 C16 119.2(2) . . ?
C23 C2 N1 121.0(2) . . ?
C16 C2 N1 119.8(2) . . ?
C7 C3 C19 119.2(2) . . ?
C7 C3 P2 122.43(17) . . ?
C19 C3 P2 118.38(18) . . ?
C9 C4 C8 119.3(2) . . ?
C9 C4 P2 124.56(17) . . ?
C8 C4 P2 115.90(17) . . ?
C13 C5 C6 120.0(2) . . ?
C13 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C12 C6 C5 119.2(2) . . ?
C12 C6 P1 120.89(18) . . ?
C5 C6 P1 119.30(17) . . ?
C3 C7 C31 120.4(2) . . ?
C3 C7 H7 119.8 . . ?
C31 C7 H7 119.8 . . ?
C15 C8 C4 120.2(2) . . ?
C15 C8 H8 119.9 . . ?
C4 C8 H8 119.9 . . ?
C20 C9 C4 119.6(2) . . ?
C20 C9 H9 120.2 . . ?
C4 C9 H9 120.2 . . ?
C24 C10 C11 120.0(2) . . ?
C24 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C14 119.2(2) . . ?
C10 C11 P1 118.18(16) . . ?
C14 C11 P1 122.45(17) . . ?
C17 C12 C6 120.2(2) . . ?
C17 C12 H12 119.9 . . ?
C6 C12 H12 119.9 . . ?
C5 C13 C21 120.2(2) . . ?
C5 C13 H13 119.9 . . ?
C21 C13 H13 119.9 . . ?
C18 C14 C11 120.2(2) . . ?
C18 C14 H14 119.9 . . ?
C11 C14 H14 119.9 . . ?
C22 C15 C8 120.0(2) . . ?
C22 C15 H15 120.0 . . ?
C8 C15 H15 120.0 . . ?
C2 C16 C29 120.0(2) . . ?
C2 C16 H16 120.0 . . ?
C29 C16 H16 120.0 . . ?
C21 C17 C12 120.1(3) . . ?
C21 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
C28 C18 C14 120.2(2) . . ?
C28 C18 H18 119.9 . . ?
C14 C18 H18 119.9 . . ?
C27 C19 C3 120.2(2) . . ?
C27 C19 H19 119.9 . . ?
C3 C19 H19 119.9 . . ?
C22 C20 C9 120.8(2) . . ?
C22 C20 H20 119.6 . . ?
C9 C20 H20 119.6 . . ?
C17 C21 C13 120.2(2) . . ?
C17 C21 H21 119.9 . . ?
C13 C21 H21 119.9 . . ?
C15 C22 C20 120.0(2) . . ?
C15 C22 H22 120.0 . . ?
C20 C22 H22 120.0 . . ?
C2 C23 C25 120.0(2) . . ?
C2 C23 H23 120.0 . . ?
C25 C23 H23 120.0 . . ?
C28 C24 C10 120.5(2) . . ?
C28 C24 H24 119.8 . . ?
C10 C24 H24 119.8 . . ?
C26 C25 C23 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C23 C25 H25 119.6 . . ?
C29 C26 C25 118.9(2) . . ?
C29 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C19 C27 C30 120.2(2) . . ?
C19 C27 H27 119.9 . . ?
C30 C27 H27 119.9 . . ?
C24 C28 C18 120.0(2) . . ?
C24 C28 H28 120.0 . . ?
C18 C28 H28 120.0 . . ?
C26 C29 C16 121.0(2) . . ?
C26 C29 H29 119.5 . . ?
C16 C29 H29 119.5 . . ?
C27 C30 C31 120.1(2) . . ?
C27 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C7 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C7 C31 H31 120.1 . . ?

_refine_diff_density_max         1.136
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_s1_a
_audit_block_doi                 10.5517/ccdc.csd.cc1pz954
_database_code_depnum_ccdc_archive 'CCDC 1578246'
loop_
_audit_author_name
_audit_author_address
'Shiv pal'
;IISER Pune
India
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;
_audit_creation_date             2019-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H58 Au2 N2 P4, 2(F6 Sb), 2(C1 H2 Cl2)'
_chemical_formula_sum            'C66 H62 Au2 Cl4 F12 N2 P4 Sb2'
_chemical_formula_weight         2014.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Sb Sb -0.5866 1.5461 '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                   13.516(4)
_cell_length_b                   13.530(4)
_cell_length_c                   18.730(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.971(8)
_cell_angle_gamma                90
_cell_volume                     3406.6(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.404
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1177 before and 0.0880 after correction.
The Ratio of minimum to maximum transmission is 0.6267.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71388
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.483
_diffrn_reflns_theta_min         2.136
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7883
_reflns_number_total             8541
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8541
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+5.5187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0639
_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. Rigid bond restraints
 Cl2B, Cl1B, C32B, Cl2A, Cl1A, C32A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Cl2B \\sim Cl1B \\sim C32B \\sim Cl2A \\sim Cl1A \\sim C32A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl2B)=Sof(Cl1B)=Sof(C32B)=Sof(H32A)=Sof(H32B)=1-FVAR(1)
 Sof(Cl2A)=Sof(Cl1A)=Sof(C32A)=Sof(H32C)=Sof(H32D)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C32B(H32A,H32B), C32A(H32C,H32D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H), C3(HA), C7(HB), C8(HC), C9(HD), C11(HE), C12(HF), C13(HG), C14(HH),
 C15(HI), C16(HJ), C17(HK), C18(HL), C19(HM), C22(HQ), C23(HR), C24(HS),
 C25(HT), C28(HX), C29(HY), C30(HZ), C31(H0AA), C33(H1AA)
5.c Idealised Me refined as rotating group:
 C20(HN,HO,HP), C27(HU,HV,HW)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.44414(2) 0.52555(2) 0.43448(2) 0.01637(4) Uani 1 1 d . . . . .
Sb1 Sb 0.17978(2) 0.74778(2) 0.51407(2) 0.02964(6) Uani 1 1 d . . . . .
P1 P 0.35090(5) 0.38193(5) 0.43636(4) 0.01593(13) Uani 1 1 d . . . . .
P2 P 0.44189(5) 0.35415(5) 0.59022(4) 0.01620(13) Uani 1 1 d . . . . .
Cl2B Cl 0.16436(16) 1.0450(3) 0.24466(10) 0.0657(7) Uani 0.822(7) 1 d . U P A 2
Cl1B Cl 0.0775(2) 1.0397(2) 0.37862(10) 0.0828(9) Uani 0.822(7) 1 d . U P A 2
F5 F 0.27901(16) 0.65063(17) 0.50924(13) 0.0423(5) Uani 1 1 d . . . . .
F1 F 0.19063(18) 0.73175(18) 0.61418(11) 0.0449(5) Uani 1 1 d . . . . .
F2 F 0.08199(16) 0.65060(19) 0.50448(13) 0.0495(6) Uani 1 1 d . . . . .
F6 F 0.16967(19) 0.7586(2) 0.41391(13) 0.0560(7) Uani 1 1 d . . . . .
N1 N 0.35636(17) 0.32565(16) 0.51900(13) 0.0171(4) Uani 1 1 d . . . . .
F4 F 0.28201(17) 0.84178(17) 0.52338(14) 0.0498(6) Uani 1 1 d . . . . .
F3 F 0.08687(18) 0.84763(19) 0.52085(15) 0.0547(7) Uani 1 1 d . . . . .
C1 C 0.2212(2) 0.3924(2) 0.40397(15) 0.0195(5) Uani 1 1 d . . . . .
C2 C 0.5048(2) 0.2735(2) 0.39015(18) 0.0272(6) Uani 1 1 d . . . . .
H H 0.538368 0.290960 0.434205 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3561(2) 0.2754(2) 0.30744(17) 0.0278(6) Uani 1 1 d . . . . .
HA H 0.290161 0.294202 0.295883 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4947(2) 0.2394(2) 0.62532(16) 0.0202(5) Uani 1 1 d . . . . .
C5 C 0.4057(2) 0.3011(2) 0.37352(15) 0.0199(5) Uani 1 1 d . . . . .
C6 C 0.3777(2) 0.4097(2) 0.66067(15) 0.0195(5) Uani 1 1 d . . . . .
C7 C 0.1803(2) 0.4868(2) 0.39604(17) 0.0235(6) Uani 1 1 d . . . . .
HB H 0.220556 0.542127 0.405141 0.028 Uiso 1 1 calc R . . . .
C8 C 0.0795(2) 0.4984(3) 0.37457(18) 0.0306(7) Uani 1 1 d . . . . .
HC H 0.052319 0.561413 0.369361 0.037 Uiso 1 1 calc R . . . .
C9 C 0.4391(2) 0.1646(2) 0.65344(17) 0.0249(6) Uani 1 1 d . . . . .
HD H 0.371341 0.173394 0.655940 0.030 Uiso 1 1 calc R . . . .
C10 C 0.2811(2) 0.2510(2) 0.53119(17) 0.0241(6) Uani 1 1 d . . . . .
C11 C 0.5963(2) 0.2252(2) 0.62236(18) 0.0276(6) Uani 1 1 d . . . . .
HE H 0.634193 0.274480 0.603810 0.033 Uiso 1 1 calc R . . . .
C12 C 0.4054(3) 0.2214(3) 0.25844(18) 0.0337(7) Uani 1 1 d . . . . .
HF H 0.372056 0.203702 0.214354 0.040 Uiso 1 1 calc R . . . .
C13 C 0.0197(2) 0.4166(3) 0.36095(18) 0.0337(7) Uani 1 1 d . . . . .
HG H -0.048008 0.424684 0.347618 0.040 Uiso 1 1 calc R . . . .
C14 C 0.3631(3) 0.3634(3) 0.72527(17) 0.0321(7) Uani 1 1 d . . . . .
HH H 0.384048 0.298594 0.733598 0.039 Uiso 1 1 calc R . . . .
C15 C 0.5035(3) 0.1943(3) 0.27519(19) 0.0332(7) Uani 1 1 d . . . . .
HI H 0.536055 0.158649 0.242218 0.040 Uiso 1 1 calc R . . . .
C16 C 0.5536(3) 0.2198(3) 0.3408(2) 0.0338(7) Uani 1 1 d . . . . .
HJ H 0.619606 0.201222 0.351993 0.041 Uiso 1 1 calc R . . . .
C17 C 0.3491(3) 0.5081(2) 0.65093(18) 0.0279(6) Uani 1 1 d . . . . .
HK H 0.360548 0.540481 0.608773 0.033 Uiso 1 1 calc R . . . .
C18 C 0.1605(2) 0.3098(2) 0.38899(17) 0.0248(6) Uani 1 1 d . . . . .
HL H 0.187359 0.246526 0.393697 0.030 Uiso 1 1 calc R . . . .
C19 C 0.0599(2) 0.3225(3) 0.36702(19) 0.0322(7) Uani 1 1 d . . . . .
HM H 0.019541 0.267647 0.356385 0.039 Uiso 1 1 calc R . . . .
C20 C 0.1643(2) 0.3877(3) 0.56908(19) 0.0363(8) Uani 1 1 d . . . . .
HN H 0.164845 0.400973 0.619469 0.054 Uiso 1 1 calc GR . . . .
HO H 0.098878 0.399694 0.545503 0.054 Uiso 1 1 calc GR . . . .
HP H 0.211193 0.430147 0.549092 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.1923(2) 0.2819(3) 0.55842(17) 0.0309(7) Uani 1 1 d . . . . .
C22 C 0.6414(3) 0.1372(3) 0.6471(2) 0.0388(8) Uani 1 1 d . . . . .
HQ H 0.709192 0.127913 0.645062 0.047 Uiso 1 1 calc R . . . .
C23 C 0.3036(3) 0.5586(3) 0.7034(2) 0.0351(8) Uani 1 1 d . . . . .
HR H 0.283861 0.623982 0.696012 0.042 Uiso 1 1 calc R . . . .
C24 C 0.4850(3) 0.0768(2) 0.67784(19) 0.0325(7) Uani 1 1 d . . . . .
HS H 0.447823 0.026812 0.696248 0.039 Uiso 1 1 calc R . . . .
C25 C 0.5858(3) 0.0643(3) 0.6746(2) 0.0386(8) Uani 1 1 d . . . . .
HT H 0.616380 0.005838 0.691123 0.046 Uiso 1 1 calc R . . . .
C26 C 0.2987(3) 0.1510(2) 0.51580(18) 0.0345(8) Uani 1 1 d . . . . .
C27 C 0.3890(4) 0.1135(3) 0.4842(2) 0.0464(10) Uani 1 1 d . . . . .
HU H 0.375301 0.109453 0.432980 0.070 Uiso 1 1 calc GR . . . .
HV H 0.406024 0.049175 0.503281 0.070 Uiso 1 1 calc GR . . . .
HW H 0.443590 0.158006 0.496185 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.3167(3) 0.4148(3) 0.7776(2) 0.0412(9) Uani 1 1 d . . . . .
HX H 0.305400 0.383176 0.820084 0.049 Uiso 1 1 calc R . . . .
C29 C 0.1232(3) 0.2097(4) 0.5719(2) 0.0491(11) Uani 1 1 d . . . . .
HY H 0.064649 0.228032 0.590421 0.059 Uiso 1 1 calc R . . . .
C30 C 0.2879(3) 0.5112(3) 0.7666(2) 0.0393(8) Uani 1 1 d . . . . .
HZ H 0.257734 0.544895 0.801811 0.047 Uiso 1 1 calc R . . . .
C31 C 0.2253(4) 0.0826(3) 0.5305(2) 0.0501(12) Uani 1 1 d . . . . .
H0AA H 0.234796 0.015943 0.521188 0.060 Uiso 1 1 calc R . . . .
C32B C 0.0806(7) 0.9845(6) 0.2969(4) 0.0516(17) Uani 0.822(7) 1 d . U P A 2
H32A H 0.014459 0.985448 0.271312 0.062 Uiso 0.822(7) 1 calc R . P A 2
H32B H 0.100633 0.916055 0.303835 0.062 Uiso 0.822(7) 1 calc R . P A 2
C33 C 0.1402(4) 0.1116(4) 0.5582(3) 0.0586(14) Uani 1 1 d . . . . .
H1AA H 0.093272 0.064517 0.567833 0.070 Uiso 1 1 calc R . . . .
Cl2A Cl 0.1558(10) 1.0914(9) 0.2526(7) 0.078(3) Uani 0.178(7) 1 d . U P A 1
Cl1A Cl 0.0959(8) 0.9759(15) 0.3696(6) 0.095(4) Uani 0.178(7) 1 d . U P A 1
C32A C 0.071(4) 1.006(4) 0.281(2) 0.061(4) Uani 0.178(7) 1 d . U P A 1
H32C H 0.004710 1.032978 0.272865 0.073 Uiso 0.178(7) 1 calc R . P A 1
H32D H 0.073317 0.946261 0.252397 0.073 Uiso 0.178(7) 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 2.8303(7) 3_666 ?
Au1 P1 2.3183(8) . ?
Au1 P2 2.3206(8) 3_666 ?
Sb1 F5 1.887(2) . ?
Sb1 F1 1.878(2) . ?
Sb1 F2 1.860(2) . ?
Sb1 F6 1.872(2) . ?
Sb1 F4 1.873(2) . ?
Sb1 F3 1.858(2) . ?
P1 N1 1.720(2) . ?
P1 C1 1.800(3) . ?
P1 C5 1.820(3) . ?
P2 N1 1.716(2) . ?
P2 C4 1.804(3) . ?
P2 C6 1.816(3) . ?
Cl2B C32B 1.772(10) . ?
Cl1B C32B 1.707(9) . ?
N1 C10 1.469(4) . ?
C1 C7 1.394(4) . ?
C1 C18 1.397(4) . ?
C2 H 0.9300 . ?
C2 C5 1.394(4) . ?
C2 C16 1.394(5) . ?
C3 HA 0.9300 . ?
C3 C5 1.389(4) . ?
C3 C12 1.396(5) . ?
C4 C9 1.395(4) . ?
C4 C11 1.394(4) . ?
C6 C14 1.395(4) . ?
C6 C17 1.392(4) . ?
C7 HB 0.9300 . ?
C7 C8 1.388(4) . ?
C8 HC 0.9300 . ?
C8 C13 1.378(5) . ?
C9 HD 0.9300 . ?
C9 C24 1.396(4) . ?
C10 C21 1.416(5) . ?
C10 C26 1.408(5) . ?
C11 HE 0.9300 . ?
C11 C22 1.395(4) . ?
C12 HF 0.9300 . ?
C12 C15 1.380(5) . ?
C13 HG 0.9300 . ?
C13 C19 1.385(5) . ?
C14 HH 0.9300 . ?
C14 C28 1.401(5) . ?
C15 HI 0.9300 . ?
C15 C16 1.384(5) . ?
C16 HJ 0.9300 . ?
C17 HK 0.9300 . ?
C17 C23 1.392(5) . ?
C18 HL 0.9300 . ?
C18 C19 1.390(4) . ?
C19 HM 0.9300 . ?
C20 HN 0.9600 . ?
C20 HO 0.9600 . ?
C20 HP 0.9600 . ?
C20 C21 1.499(6) . ?
C21 C29 1.393(5) . ?
C22 HQ 0.9300 . ?
C22 C25 1.371(5) . ?
C23 HR 0.9300 . ?
C23 C30 1.381(5) . ?
C24 HS 0.9300 . ?
C24 C25 1.381(5) . ?
C25 HT 0.9300 . ?
C26 C27 1.499(6) . ?
C26 C31 1.405(5) . ?
C27 HU 0.9600 . ?
C27 HV 0.9600 . ?
C27 HW 0.9600 . ?
C28 HX 0.9300 . ?
C28 C30 1.372(6) . ?
C29 HY 0.9300 . ?
C29 C33 1.375(7) . ?
C30 HZ 0.9300 . ?
C31 H0AA 0.9300 . ?
C31 C33 1.367(7) . ?
C32B H32A 0.9700 . ?
C32B H32B 0.9700 . ?
C33 H1AA 0.9300 . ?
Cl2A C32A 1.75(6) . ?
Cl1A C32A 1.71(4) . ?
C32A H32C 0.9700 . ?
C32A H32D 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
P1 Au1 Au1 91.38(2) . 3_666 ?
P1 Au1 P2 164.61(3) . 3_666 ?
P2 Au1 Au1 92.23(2) 3_666 3_666 ?
F1 Sb1 F5 89.16(10) . . ?
F2 Sb1 F5 90.26(11) . . ?
F2 Sb1 F1 89.75(11) . . ?
F2 Sb1 F6 88.93(11) . . ?
F2 Sb1 F4 177.75(11) . . ?
F6 Sb1 F5 89.11(11) . . ?
F6 Sb1 F1 177.82(12) . . ?
F6 Sb1 F4 90.96(12) . . ?
F4 Sb1 F5 87.49(11) . . ?
F4 Sb1 F1 90.29(11) . . ?
F3 Sb1 F5 177.18(11) . . ?
F3 Sb1 F1 89.93(11) . . ?
F3 Sb1 F2 92.41(12) . . ?
F3 Sb1 F6 91.86(12) . . ?
F3 Sb1 F4 89.84(12) . . ?
N1 P1 Au1 114.35(8) . . ?
N1 P1 C1 106.69(12) . . ?
N1 P1 C5 109.50(12) . . ?
C1 P1 Au1 116.18(10) . . ?
C1 P1 C5 106.08(13) . . ?
C5 P1 Au1 103.62(10) . . ?
N1 P2 Au1 114.22(8) . 3_666 ?
N1 P2 C4 107.39(12) . . ?
N1 P2 C6 108.88(12) . . ?
C4 P2 Au1 115.51(10) . 3_666 ?
C4 P2 C6 107.01(14) . . ?
C6 P2 Au1 103.41(10) . 3_666 ?
P2 N1 P1 124.24(13) . . ?
C10 N1 P1 118.62(18) . . ?
C10 N1 P2 117.09(19) . . ?
C7 C1 P1 118.0(2) . . ?
C7 C1 C18 119.6(3) . . ?
C18 C1 P1 122.4(2) . . ?
C5 C2 H 120.0 . . ?
C5 C2 C16 120.1(3) . . ?
C16 C2 H 120.0 . . ?
C5 C3 HA 120.1 . . ?
C5 C3 C12 119.8(3) . . ?
C12 C3 HA 120.1 . . ?
C9 C4 P2 123.6(2) . . ?
C11 C4 P2 117.3(2) . . ?
C11 C4 C9 119.1(3) . . ?
C2 C5 P1 117.6(2) . . ?
C3 C5 P1 122.4(2) . . ?
C3 C5 C2 119.7(3) . . ?
C14 C6 P2 124.5(2) . . ?
C17 C6 P2 116.6(2) . . ?
C17 C6 C14 118.7(3) . . ?
C1 C7 HB 120.0 . . ?
C8 C7 C1 120.0(3) . . ?
C8 C7 HB 120.0 . . ?
C7 C8 HC 119.9 . . ?
C13 C8 C7 120.2(3) . . ?
C13 C8 HC 119.9 . . ?
C4 C9 HD 119.9 . . ?
C4 C9 C24 120.2(3) . . ?
C24 C9 HD 119.9 . . ?
C21 C10 N1 118.7(3) . . ?
C26 C10 N1 119.6(3) . . ?
C26 C10 C21 121.7(3) . . ?
C4 C11 HE 119.9 . . ?
C22 C11 C4 120.2(3) . . ?
C22 C11 HE 119.9 . . ?
C3 C12 HF 119.9 . . ?
C15 C12 C3 120.2(3) . . ?
C15 C12 HF 119.9 . . ?
C8 C13 HG 119.8 . . ?
C8 C13 C19 120.4(3) . . ?
C19 C13 HG 119.8 . . ?
C6 C14 HH 120.1 . . ?
C6 C14 C28 119.9(3) . . ?
C28 C14 HH 120.1 . . ?
C12 C15 HI 119.8 . . ?
C12 C15 C16 120.4(3) . . ?
C16 C15 HI 119.8 . . ?
C2 C16 HJ 120.1 . . ?
C15 C16 C2 119.8(3) . . ?
C15 C16 HJ 120.1 . . ?
C6 C17 HK 119.6 . . ?
C23 C17 C6 120.9(3) . . ?
C23 C17 HK 119.6 . . ?
C1 C18 HL 120.1 . . ?
C19 C18 C1 119.8(3) . . ?
C19 C18 HL 120.1 . . ?
C13 C19 C18 120.1(3) . . ?
C13 C19 HM 120.0 . . ?
C18 C19 HM 120.0 . . ?
HN C20 HO 109.5 . . ?
HN C20 HP 109.5 . . ?
HO C20 HP 109.5 . . ?
C21 C20 HN 109.5 . . ?
C21 C20 HO 109.5 . . ?
C21 C20 HP 109.5 . . ?
C10 C21 C20 124.4(3) . . ?
C29 C21 C10 117.9(4) . . ?
C29 C21 C20 117.6(4) . . ?
C11 C22 HQ 119.9 . . ?
C25 C22 C11 120.1(3) . . ?
C25 C22 HQ 119.9 . . ?
C17 C23 HR 120.1 . . ?
C30 C23 C17 119.7(3) . . ?
C30 C23 HR 120.1 . . ?
C9 C24 HS 120.1 . . ?
C25 C24 C9 119.8(3) . . ?
C25 C24 HS 120.1 . . ?
C22 C25 C24 120.6(3) . . ?
C22 C25 HT 119.7 . . ?
C24 C25 HT 119.7 . . ?
C10 C26 C27 124.6(3) . . ?
C31 C26 C10 117.0(4) . . ?
C31 C26 C27 118.4(4) . . ?
C26 C27 HU 109.5 . . ?
C26 C27 HV 109.5 . . ?
C26 C27 HW 109.5 . . ?
HU C27 HV 109.5 . . ?
HU C27 HW 109.5 . . ?
HV C27 HW 109.5 . . ?
C14 C28 HX 119.8 . . ?
C30 C28 C14 120.5(3) . . ?
C30 C28 HX 119.8 . . ?
C21 C29 HY 119.5 . . ?
C33 C29 C21 121.0(4) . . ?
C33 C29 HY 119.5 . . ?
C23 C30 HZ 119.9 . . ?
C28 C30 C23 120.3(3) . . ?
C28 C30 HZ 119.9 . . ?
C26 C31 H0AA 119.2 . . ?
C33 C31 C26 121.6(4) . . ?
C33 C31 H0AA 119.2 . . ?
Cl2B C32B H32A 109.3 . . ?
Cl2B C32B H32B 109.3 . . ?
Cl1B C32B Cl2B 111.7(5) . . ?
Cl1B C32B H32A 109.3 . . ?
Cl1B C32B H32B 109.3 . . ?
H32A C32B H32B 107.9 . . ?
C29 C33 H1AA 119.6 . . ?
C31 C33 C29 120.8(4) . . ?
C31 C33 H1AA 119.6 . . ?
Cl2A C32A H32C 109.1 . . ?
Cl2A C32A H32D 109.0 . . ?
Cl1A C32A Cl2A 113(3) . . ?
Cl1A C32A H32C 109.1 . . ?
Cl1A C32A H32D 109.0 . . ?
H32C C32A H32D 107.8 . . ?

_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_3
_audit_block_doi                 10.5517/ccdc.csd.cc1pz943
_database_code_depnum_ccdc_archive 'CCDC 1578245'
loop_
_audit_author_name
_audit_author_address
'Shiv pal'
;IISER Pune
India
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H29 Au Cl N P2'
_chemical_formula_sum            'C32 H29 Au Cl N P2'
_chemical_formula_weight         721.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   10.7487(19)
_cell_length_b                   13.558(2)
_cell_length_c                   19.785(4)
_cell_angle_alpha                96.481(4)
_cell_angle_beta                 99.229(4)
_cell_angle_gamma                96.747(4)
_cell_volume                     2800.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9287
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.26

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   0.4779
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    5.485
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick,G.M(2012)SADABS.Bruker AXS Inc.,Madison,Wisconsin,USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43610
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10140
_reflns_number_gt                8775
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+2.7370P] 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_number_reflns         10140
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_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
Au1 Au 0.49788(2) 0.76540(2) 0.88013(2) 0.00990(4) Uani 1 1 d . . . . .
Au2 Au 0.08258(2) 0.78355(2) 0.35067(2) 0.00925(4) Uani 1 1 d . . . . .
Cl2 Cl -0.07783(9) 0.87008(7) 0.31186(5) 0.0173(2) Uani 1 1 d . . . . .
P3 P 0.25117(9) 0.71160(7) 0.38947(5) 0.0082(2) Uani 1 1 d . . . . .
P1 P 0.29768(9) 0.70564(7) 0.88592(5) 0.0085(2) Uani 1 1 d . . . . .
Cl1 Cl 0.69959(9) 0.83022(7) 0.87194(5) 0.0203(2) Uani 1 1 d . . . . .
P2 P 0.13399(9) 0.66164(7) 0.98986(5) 0.0092(2) Uani 1 1 d . . . . .
P4 P 0.41086(9) 0.68463(7) 0.52106(5) 0.0102(2) Uani 1 1 d . . . . .
N1 N 0.2757(3) 0.7176(2) 0.96896(15) 0.0092(7) Uani 1 1 d . . . . .
N2 N 0.2824(3) 0.7329(2) 0.47664(15) 0.0083(6) Uani 1 1 d . . . . .
C1 C 0.0861(3) 0.7356(3) 0.52722(17) 0.0083(8) Uani 1 1 d . . . . .
C2 C 0.0039(3) 0.7916(3) 0.55736(19) 0.0144(8) Uani 1 1 d . . . . .
H2 H -0.0667 0.7586 0.5712 0.017 Uiso 1 1 calc R U . . .
C3 C 0.4810(3) 0.7400(3) 1.04892(17) 0.0096(8) Uani 1 1 d . . . . .
C4 C 0.2359(3) 0.8228(3) 0.78394(19) 0.0149(9) Uani 1 1 d . . . . .
H4 H 0.3197 0.8203 0.7782 0.018 Uiso 1 1 calc R U . . .
C5 C 0.0800(3) 0.7604(3) 1.04394(19) 0.0117(8) Uani 1 1 d . . . . .
C6 C 0.2568(3) 0.5740(3) 0.85042(18) 0.0097(8) Uani 1 1 d . . . . .
C7 C 0.1182(4) 0.5203(3) 0.34634(18) 0.0144(8) Uani 1 1 d . . . . .
H7 H 0.0464 0.5506 0.3513 0.017 Uiso 1 1 calc R U . . .
C8 C 0.3324(4) 0.4184(3) 0.81528(19) 0.0198(9) Uani 1 1 d . . . . .
H8 H 0.3994 0.3826 0.8094 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5785(4) 0.8251(3) 0.2828(2) 0.0175(9) Uani 1 1 d . . . . .
H9 H 0.6432 0.8461 0.2595 0.021 Uiso 1 1 calc R U . . .
C10 C 0.5785(3) 0.8028(3) 1.09418(18) 0.0137(8) Uani 1 1 d . . . . .
H10 H 0.6489 0.7761 1.1146 0.016 Uiso 1 1 calc R U . . .
C11 C 0.4938(4) 0.6302(3) 1.03493(19) 0.0160(9) Uani 1 1 d . . . . .
H11A H 0.4490 0.5936 1.0645 0.024 Uiso 1 1 calc R U . . .
H11B H 0.5821 0.6218 1.0438 0.024 Uiso 1 1 calc R U . . .
H11C H 0.4584 0.6053 0.9875 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3430(3) 0.5880(3) 0.56715(18) 0.0108(8) Uani 1 1 d . . . . .
C13 C 0.1880(3) 0.7712(3) 0.83352(18) 0.0100(8) Uani 1 1 d . . . . .
C14 C 0.2145(3) 0.8927(3) 0.51676(18) 0.0108(8) Uani 1 1 d . . . . .
C15 C 0.1314(4) 0.5265(3) 0.83005(19) 0.0170(9) Uani 1 1 d . . . . .
H15 H 0.0638 0.5625 0.8339 0.020 Uiso 1 1 calc R U . . .
C16 C 0.2382(3) 0.5779(3) 0.36121(18) 0.0109(8) Uani 1 1 d . . . . .
C17 C 0.5066(3) 0.7988(3) 0.3886(2) 0.0164(9) Uani 1 1 d . . . . .
H17 H 0.5235 0.8031 0.4365 0.020 Uiso 1 1 calc R U . . .
C18 C 0.5725(4) 0.9042(3) 1.1093(2) 0.0185(9) Uani 1 1 d . . . . .
H18 H 0.6371 0.9452 1.1403 0.022 Uiso 1 1 calc R U . . .
C19 C 0.0246(3) 0.8951(3) 0.56715(19) 0.0151(9) Uani 1 1 d . . . . .
H19 H -0.0313 0.9311 0.5875 0.018 Uiso 1 1 calc R U . . .
C20 C 0.3712(3) 0.8853(3) 1.03064(19) 0.0123(8) Uani 1 1 d . . . . .
C21 C 0.2587(4) 0.4157(3) 1.0635(2) 0.0180(9) Uani 1 1 d . . . . .
H21 H 0.2856 0.3581 1.0440 0.022 Uiso 1 1 calc R U . . .
C22 C 0.3036(4) 0.6008(3) 0.63093(19) 0.0168(9) Uani 1 1 d . . . . .
H22 H 0.3085 0.6652 0.6541 0.020 Uiso 1 1 calc R U . . .
C23 C 0.1614(4) 0.8776(3) 0.7432(2) 0.0202(9) Uani 1 1 d . . . . .
H23 H 0.1944 0.9113 0.7102 0.024 Uiso 1 1 calc R U . . .
C24 C 0.6028(4) 0.8297(3) 0.3535(2) 0.0195(9) Uani 1 1 d . . . . .
H24 H 0.6840 0.8538 0.3780 0.023 Uiso 1 1 calc R U . . .
C25 C 0.3622(4) 0.7583(3) 0.2815(2) 0.0198(9) Uani 1 1 d . . . . .
H25 H 0.2808 0.7351 0.2570 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4261(4) 0.8392(3) 0.63732(19) 0.0135(8) Uani 1 1 d . . . . .
H26 H 0.3388 0.8247 0.6355 0.016 Uiso 1 1 calc R U . . .
C27 C 0.3564(4) 0.5190(3) 0.84244(19) 0.0172(9) Uani 1 1 d . . . . .
H27 H 0.4400 0.5501 0.8555 0.021 Uiso 1 1 calc R U . . .
C28 C 0.1932(3) 0.7877(3) 0.50849(17) 0.0082(8) Uani 1 1 d . . . . .
C29 C 0.1293(4) 0.9452(3) 0.54649(19) 0.0153(9) Uani 1 1 d . . . . .
H29 H 0.1425 1.0149 0.5526 0.018 Uiso 1 1 calc R U . . .
C30 C 0.4960(4) 0.9141(3) 0.6871(2) 0.0214(9) Uani 1 1 d . . . . .
H30 H 0.4553 0.9498 0.7179 0.026 Uiso 1 1 calc R U . . .
C31 C 0.0620(3) 0.7748(3) 0.84093(19) 0.0153(9) Uani 1 1 d . . . . .
H31 H 0.0277 0.7397 0.8729 0.018 Uiso 1 1 calc R U . . .
C32 C 0.2211(4) 0.4864(3) 1.0225(2) 0.0171(9) Uani 1 1 d . . . . .
H32 H 0.2199 0.4744 0.9752 0.020 Uiso 1 1 calc R U . . .
C33 C 0.4579(4) 0.7891(3) 0.2465(2) 0.0232(10) Uani 1 1 d . . . . .
H33 H 0.4413 0.7856 0.1986 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3858(3) 0.7615(3) 0.35291(19) 0.0108(8) Uani 1 1 d . . . . .
C35 C 0.4693(4) 0.9434(3) 1.0776(2) 0.0177(9) Uani 1 1 d . . . . .
H35 H 0.4653 1.0114 1.0882 0.021 Uiso 1 1 calc R U . . .
C36 C 0.1053(4) 0.4186(3) 0.3242(2) 0.0195(9) Uani 1 1 d . . . . .
H36 H 0.0251 0.3806 0.3141 0.023 Uiso 1 1 calc R U . . .
C37 C 0.2078(4) 0.3716(3) 0.7969(2) 0.0218(10) Uani 1 1 d . . . . .
H37 H 0.1911 0.3038 0.7797 0.026 Uiso 1 1 calc R U . . .
C38 C 0.3768(3) 0.7820(3) 1.01784(18) 0.0098(8) Uani 1 1 d . . . . .
C39 C 0.1804(4) 0.5867(3) 1.1202(2) 0.0195(9) Uani 1 1 d . . . . .
H39 H 0.1524 0.6437 1.1400 0.023 Uiso 1 1 calc R U . . .
C40 C 0.6159(4) 0.8087(3) 0.5949(2) 0.0187(9) Uani 1 1 d . . . . .
H40 H 0.6574 0.7737 0.5642 0.022 Uiso 1 1 calc R U . . .
C41 C 0.0509(3) 0.6234(3) 0.5114(2) 0.0143(8) Uani 1 1 d . . . . .
H41A H 0.0350 0.5967 0.5526 0.021 Uiso 1 1 calc R U . . .
H41B H 0.1195 0.5944 0.4950 0.021 Uiso 1 1 calc R U . . .
H41C H -0.0244 0.6078 0.4766 0.021 Uiso 1 1 calc R U . . .
C42 C 0.1436(4) 0.8127(3) 1.10709(19) 0.0154(9) Uani 1 1 d . . . . .
H42 H 0.2247 0.8003 1.1252 0.018 Uiso 1 1 calc R U . . .
C43 C -0.0409(4) 0.7824(3) 1.0177(2) 0.0166(9) Uani 1 1 d . . . . .
H43 H -0.0842 0.7496 0.9751 0.020 Uiso 1 1 calc R U . . .
C44 C 0.1848(3) 0.5756(3) 1.05051(19) 0.0112(8) Uani 1 1 d . . . . .
C45 C 0.0362(4) 0.8817(3) 0.7523(2) 0.0169(9) Uani 1 1 d . . . . .
H45 H -0.0145 0.9189 0.7256 0.020 Uiso 1 1 calc R U . . .
C46 C 0.4845(3) 0.7854(3) 0.58989(18) 0.0126(8) Uani 1 1 d . . . . .
C47 C 0.2519(4) 0.4225(3) 0.6276(2) 0.0188(9) Uani 1 1 d . . . . .
H47 H 0.2214 0.3678 0.6476 0.023 Uiso 1 1 calc R U . . .
C48 C 0.2674(4) 0.9344(3) 0.9930(2) 0.0212(9) Uani 1 1 d . . . . .
H48A H 0.2427 0.9844 1.0247 0.032 Uiso 1 1 calc R U . . .
H48B H 0.1953 0.8848 0.9740 0.032 Uiso 1 1 calc R U . . .
H48C H 0.2979 0.9654 0.9564 0.032 Uiso 1 1 calc R U . . .
C49 C 0.1085(4) 0.4254(3) 0.8042(2) 0.0213(9) Uani 1 1 d . . . . .
H49 H 0.0251 0.3936 0.7915 0.026 Uiso 1 1 calc R U . . .
C50 C -0.0965(4) 0.8528(3) 1.0548(2) 0.0271(11) Uani 1 1 d . . . . .
H50 H -0.1771 0.8666 1.0370 0.033 Uiso 1 1 calc R U . . .
C51 C 0.2919(4) 0.4084(3) 0.5651(2) 0.0197(9) Uani 1 1 d . . . . .
H51 H 0.2886 0.3437 0.5428 0.024 Uiso 1 1 calc R U . . .
C52 C 0.2128(4) 0.3735(3) 0.31724(19) 0.0197(9) Uani 1 1 d . . . . .
H52 H 0.2047 0.3050 0.3029 0.024 Uiso 1 1 calc R U . . .
C53 C 0.2573(4) 0.5193(3) 0.6605(2) 0.0214(10) Uani 1 1 d . . . . .
H53 H 0.2298 0.5296 0.7026 0.026 Uiso 1 1 calc R U . . .
C54 C 0.3251(4) 0.9495(3) 0.4930(2) 0.0174(9) Uani 1 1 d . . . . .
H54A H 0.4033 0.9314 0.5157 0.026 Uiso 1 1 calc R U . . .
H54B H 0.3246 1.0202 0.5043 0.026 Uiso 1 1 calc R U . . .
H54C H 0.3179 0.9332 0.4439 0.026 Uiso 1 1 calc R U . . .
C55 C 0.3458(4) 0.5316(3) 0.35403(19) 0.0156(9) Uani 1 1 d . . . . .
H55 H 0.4263 0.5690 0.3643 0.019 Uiso 1 1 calc R U . . .
C56 C -0.0126(3) 0.8306(3) 0.80077(19) 0.0159(9) Uani 1 1 d . . . . .
H56 H -0.0963 0.8336 0.8066 0.019 Uiso 1 1 calc R U . . .
C57 C 0.2566(4) 0.4302(3) 1.1332(2) 0.0192(9) Uani 1 1 d . . . . .
H57 H 0.2822 0.3827 1.1610 0.023 Uiso 1 1 calc R U . . .
C58 C 0.2163(4) 0.5155(3) 1.1615(2) 0.0246(10) Uani 1 1 d . . . . .
H58 H 0.2132 0.5255 1.2084 0.029 Uiso 1 1 calc R U . . .
C59 C 0.3371(3) 0.4899(3) 0.53491(19) 0.0143(8) Uani 1 1 d . . . . .
H59 H 0.3640 0.4790 0.4926 0.017 Uiso 1 1 calc R U . . .
C60 C 0.3320(4) 0.4303(3) 0.33160(19) 0.0191(9) Uani 1 1 d . . . . .
H60 H 0.4034 0.3997 0.3261 0.023 Uiso 1 1 calc R U . . .
C61 C 0.0861(4) 0.8834(3) 1.1429(2) 0.0261(10) Uani 1 1 d . . . . .
H61 H 0.1294 0.9185 1.1848 0.031 Uiso 1 1 calc R U . . .
C62 C 0.6861(4) 0.8836(3) 0.6455(2) 0.0280(11) Uani 1 1 d . . . . .
H62 H 0.7737 0.8982 0.6482 0.034 Uiso 1 1 calc R U . . .
C63 C 0.6264(4) 0.9358(3) 0.6912(2) 0.0283(11) Uani 1 1 d . . . . .
H63 H 0.6733 0.9857 0.7248 0.034 Uiso 1 1 calc R U . . .
C64 C -0.0340(4) 0.9018(3) 1.1171(2) 0.0322(11) Uani 1 1 d . . . . .
H64 H -0.0727 0.9478 1.1421 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2339(10) . ?
Au1 Cl1 2.2796(10) . ?
Au2 P3 2.2277(10) . ?
Au2 Cl2 2.2788(9) . ?
P3 N2 1.688(3) . ?
P3 C34 1.815(4) . ?
P3 C16 1.818(4) . ?
P1 N1 1.690(3) . ?
P1 C6 1.818(4) . ?
P1 C13 1.822(3) . ?
P2 N1 1.752(3) . ?
P2 C5 1.826(4) . ?
P2 C44 1.831(4) . ?
P4 N2 1.749(3) . ?
P4 C46 1.824(4) . ?
P4 C12 1.827(4) . ?
N1 C38 1.459(5) . ?
N2 C28 1.457(4) . ?
C1 C2 1.392(5) . ?
C1 C28 1.402(5) . ?
C1 C41 1.507(5) . ?
C2 C19 1.381(5) . ?
C2 H2 0.9300 . ?
C3 C10 1.394(5) . ?
C3 C38 1.402(5) . ?
C3 C11 1.510(5) . ?
C4 C23 1.382(5) . ?
C4 C13 1.396(5) . ?
C4 H4 0.9300 . ?
C5 C42 1.394(5) . ?
C5 C43 1.399(5) . ?
C6 C27 1.394(5) . ?
C6 C15 1.399(5) . ?
C7 C36 1.383(5) . ?
C7 C16 1.396(5) . ?
C7 H7 0.9300 . ?
C8 C37 1.386(6) . ?
C8 C27 1.386(5) . ?
C8 H8 0.9300 . ?
C9 C24 1.374(5) . ?
C9 C33 1.382(5) . ?
C9 H9 0.9300 . ?
C10 C18 1.386(5) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C22 1.393(5) . ?
C12 C59 1.399(5) . ?
C13 C31 1.392(5) . ?
C14 C29 1.387(5) . ?
C14 C28 1.402(5) . ?
C14 C54 1.508(5) . ?
C15 C49 1.386(5) . ?
C15 H15 0.9300 . ?
C16 C55 1.397(5) . ?
C17 C34 1.382(5) . ?
C17 C24 1.385(5) . ?
C17 H17 0.9300 . ?
C18 C35 1.376(5) . ?
C18 H18 0.9300 . ?
C19 C29 1.388(5) . ?
C19 H19 0.9300 . ?
C20 C35 1.386(5) . ?
C20 C38 1.406(5) . ?
C20 C48 1.504(5) . ?
C21 C57 1.375(5) . ?
C21 C32 1.379(5) . ?
C21 H21 0.9300 . ?
C22 C53 1.385(5) . ?
C22 H22 0.9300 . ?
C23 C45 1.392(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C33 1.381(5) . ?
C25 C34 1.390(5) . ?
C25 H25 0.9300 . ?
C26 C30 1.386(5) . ?
C26 C46 1.396(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C30 C63 1.386(6) . ?
C30 H30 0.9300 . ?
C31 C56 1.385(5) . ?
C31 H31 0.9300 . ?
C32 C44 1.397(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
C36 C52 1.388(5) . ?
C36 H36 0.9300 . ?
C37 C49 1.379(6) . ?
C37 H37 0.9300 . ?
C39 C44 1.379(5) . ?
C39 C58 1.382(5) . ?
C39 H39 0.9300 . ?
C40 C46 1.396(5) . ?
C40 C62 1.397(6) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C61 1.389(5) . ?
C42 H42 0.9300 . ?
C43 C50 1.387(5) . ?
C43 H43 0.9300 . ?
C45 C56 1.379(5) . ?
C45 H45 0.9300 . ?
C47 C51 1.374(5) . ?
C47 C53 1.388(6) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49 0.9300 . ?
C50 C64 1.362(6) . ?
C50 H50 0.9300 . ?
C51 C59 1.389(5) . ?
C51 H51 0.9300 . ?
C52 C60 1.384(6) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C60 1.378(5) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.374(6) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C64 1.372(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.370(6) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 178.05(3) . . ?
P3 Au2 Cl2 174.91(3) . . ?
N2 P3 C34 111.28(16) . . ?
N2 P3 C16 109.37(15) . . ?
C34 P3 C16 102.19(17) . . ?
N2 P3 Au2 109.42(10) . . ?
C34 P3 Au2 109.10(12) . . ?
C16 P3 Au2 115.32(12) . . ?
N1 P1 C6 107.97(16) . . ?
N1 P1 C13 111.09(15) . . ?
C6 P1 C13 105.51(17) . . ?
N1 P1 Au1 110.20(11) . . ?
C6 P1 Au1 112.33(12) . . ?
C13 P1 Au1 109.65(12) . . ?
N1 P2 C5 104.97(16) . . ?
N1 P2 C44 104.51(15) . . ?
C5 P2 C44 103.54(17) . . ?
N2 P4 C46 104.29(16) . . ?
N2 P4 C12 106.47(15) . . ?
C46 P4 C12 103.57(17) . . ?
C38 N1 P1 115.1(2) . . ?
C38 N1 P2 124.8(2) . . ?
P1 N1 P2 119.89(17) . . ?
C28 N2 P3 115.2(2) . . ?
C28 N2 P4 125.5(2) . . ?
P3 N2 P4 119.17(16) . . ?
C2 C1 C28 117.8(3) . . ?
C2 C1 C41 118.8(3) . . ?
C28 C1 C41 123.3(3) . . ?
C19 C2 C1 121.5(3) . . ?
C19 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C10 C3 C38 118.5(3) . . ?
C10 C3 C11 118.3(3) . . ?
C38 C3 C11 123.2(3) . . ?
C23 C4 C13 121.4(3) . . ?
C23 C4 H4 119.3 . . ?
C13 C4 H4 119.3 . . ?
C42 C5 C43 118.3(3) . . ?
C42 C5 P2 127.7(3) . . ?
C43 C5 P2 114.0(3) . . ?
C27 C6 C15 119.0(4) . . ?
C27 C6 P1 117.6(3) . . ?
C15 C6 P1 123.3(3) . . ?
C36 C7 C16 120.5(4) . . ?
C36 C7 H7 119.7 . . ?
C16 C7 H7 119.7 . . ?
C37 C8 C27 119.6(4) . . ?
C37 C8 H8 120.2 . . ?
C27 C8 H8 120.2 . . ?
C24 C9 C33 120.0(4) . . ?
C24 C9 H9 120.0 . . ?
C33 C9 H9 120.0 . . ?
C18 C10 C3 121.2(3) . . ?
C18 C10 H10 119.4 . . ?
C3 C10 H10 119.4 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C12 C59 117.6(4) . . ?
C22 C12 P4 127.8(3) . . ?
C59 C12 P4 114.5(3) . . ?
C31 C13 C4 118.6(3) . . ?
C31 C13 P1 124.4(3) . . ?
C4 C13 P1 117.0(3) . . ?
C29 C14 C28 118.6(3) . . ?
C29 C14 C54 119.4(3) . . ?
C28 C14 C54 122.0(3) . . ?
C49 C15 C6 119.7(4) . . ?
C49 C15 H15 120.2 . . ?
C6 C15 H15 120.2 . . ?
C7 C16 C55 119.4(3) . . ?
C7 C16 P3 119.2(3) . . ?
C55 C16 P3 121.4(3) . . ?
C34 C17 C24 120.6(4) . . ?
C34 C17 H17 119.7 . . ?
C24 C17 H17 119.7 . . ?
C35 C18 C10 119.0(4) . . ?
C35 C18 H18 120.5 . . ?
C10 C18 H18 120.5 . . ?
C2 C19 C29 119.8(3) . . ?
C2 C19 H19 120.1 . . ?
C29 C19 H19 120.1 . . ?
C35 C20 C38 117.6(3) . . ?
C35 C20 C48 119.8(3) . . ?
C38 C20 C48 122.6(3) . . ?
C57 C21 C32 120.2(4) . . ?
C57 C21 H21 119.9 . . ?
C32 C21 H21 119.9 . . ?
C53 C22 C12 121.1(4) . . ?
C53 C22 H22 119.4 . . ?
C12 C22 H22 119.4 . . ?
C4 C23 C45 119.1(4) . . ?
C4 C23 H23 120.4 . . ?
C45 C23 H23 120.4 . . ?
C9 C24 C17 120.2(4) . . ?
C9 C24 H24 119.9 . . ?
C17 C24 H24 119.9 . . ?
C33 C25 C34 120.9(4) . . ?
C33 C25 H25 119.5 . . ?
C34 C25 H25 119.5 . . ?
C30 C26 C46 121.2(4) . . ?
C30 C26 H26 119.4 . . ?
C46 C26 H26 119.4 . . ?
C8 C27 C6 120.8(4) . . ?
C8 C27 H27 119.6 . . ?
C6 C27 H27 119.6 . . ?
C14 C28 C1 121.5(3) . . ?
C14 C28 N2 118.3(3) . . ?
C1 C28 N2 120.1(3) . . ?
C14 C29 C19 120.8(4) . . ?
C14 C29 H29 119.6 . . ?
C19 C29 H29 119.6 . . ?
C63 C30 C26 120.1(4) . . ?
C63 C30 H30 119.9 . . ?
C26 C30 H30 119.9 . . ?
C56 C31 C13 120.2(4) . . ?
C56 C31 H31 119.9 . . ?
C13 C31 H31 119.9 . . ?
C21 C32 C44 121.5(4) . . ?
C21 C32 H32 119.3 . . ?
C44 C32 H32 119.3 . . ?
C25 C33 C9 119.7(4) . . ?
C25 C33 H33 120.2 . . ?
C9 C33 H33 120.2 . . ?
C17 C34 C25 118.6(3) . . ?
C17 C34 P3 126.6(3) . . ?
C25 C34 P3 114.7(3) . . ?
C18 C35 C20 122.5(4) . . ?
C18 C35 H35 118.7 . . ?
C20 C35 H35 118.7 . . ?
C7 C36 C52 119.6(4) . . ?
C7 C36 H36 120.2 . . ?
C52 C36 H36 120.2 . . ?
C49 C37 C8 120.1(4) . . ?
C49 C37 H37 119.9 . . ?
C8 C37 H37 119.9 . . ?
C3 C38 C20 121.2(3) . . ?
C3 C38 N1 119.1(3) . . ?
C20 C38 N1 119.7(3) . . ?
C44 C39 C58 121.9(4) . . ?
C44 C39 H39 119.0 . . ?
C58 C39 H39 119.0 . . ?
C46 C40 C62 121.0(4) . . ?
C46 C40 H40 119.5 . . ?
C62 C40 H40 119.5 . . ?
C1 C41 H41A 109.5 . . ?
C1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C61 C42 C5 120.1(4) . . ?
C61 C42 H42 119.9 . . ?
C5 C42 H42 119.9 . . ?
C50 C43 C5 120.4(4) . . ?
C50 C43 H43 119.8 . . ?
C5 C43 H43 119.8 . . ?
C39 C44 C32 116.8(3) . . ?
C39 C44 P2 126.1(3) . . ?
C32 C44 P2 116.8(3) . . ?
C56 C45 C23 120.1(3) . . ?
C56 C45 H45 119.9 . . ?
C23 C45 H45 119.9 . . ?
C40 C46 C26 117.7(4) . . ?
C40 C46 P4 114.2(3) . . ?
C26 C46 P4 128.1(3) . . ?
C51 C47 C53 119.3(4) . . ?
C51 C47 H47 120.4 . . ?
C53 C47 H47 120.4 . . ?
C20 C48 H48A 109.5 . . ?
C20 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C20 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C37 C49 C15 120.8(4) . . ?
C37 C49 H49 119.6 . . ?
C15 C49 H49 119.6 . . ?
C64 C50 C43 120.5(4) . . ?
C64 C50 H50 119.7 . . ?
C43 C50 H50 119.7 . . ?
C47 C51 C59 120.5(4) . . ?
C47 C51 H51 119.7 . . ?
C59 C51 H51 119.7 . . ?
C60 C52 C36 120.2(4) . . ?
C60 C52 H52 119.9 . . ?
C36 C52 H52 119.9 . . ?
C22 C53 C47 120.4(4) . . ?
C22 C53 H53 119.8 . . ?
C47 C53 H53 119.8 . . ?
C14 C54 H54A 109.5 . . ?
C14 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C14 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C16 119.7(4) . . ?
C60 C55 H55 120.1 . . ?
C16 C55 H55 120.1 . . ?
C45 C56 C31 120.6(3) . . ?
C45 C56 H56 119.7 . . ?
C31 C56 H56 119.7 . . ?
C58 C57 C21 119.4(4) . . ?
C58 C57 H57 120.3 . . ?
C21 C57 H57 120.3 . . ?
C57 C58 C39 120.1(4) . . ?
C57 C58 H58 120.0 . . ?
C39 C58 H58 120.0 . . ?
C51 C59 C12 121.0(4) . . ?
C51 C59 H59 119.5 . . ?
C12 C59 H59 119.5 . . ?
C55 C60 C52 120.6(4) . . ?
C55 C60 H60 119.7 . . ?
C52 C60 H60 119.7 . . ?
C64 C61 C42 120.6(4) . . ?
C64 C61 H61 119.7 . . ?
C42 C61 H61 119.7 . . ?
C63 C62 C40 120.2(4) . . ?
C63 C62 H62 119.9 . . ?
C40 C62 H62 119.9 . . ?
C62 C63 C30 119.8(4) . . ?
C62 C63 H63 120.1 . . ?
C30 C63 H63 120.1 . . ?
C50 C64 C61 120.1(4) . . ?
C50 C64 H64 120.0 . . ?
C61 C64 H64 120.0 . . ?

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc1pz965
_database_code_depnum_ccdc_archive 'CCDC 1578247'
loop_
_audit_author_name
_audit_author_address
'Shiv pal'
;IISER Pune
India
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H50 Au2 N2 P4,2(F6 Sb)'
_chemical_formula_sum            'C60 H50 Au2 F12 N2 P4 Sb2'
_chemical_formula_weight         1788.33

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'
N N 0.0061 0.0033 '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'
Sb Sb -0.5866 1.5461 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   21.2744(19)
_cell_length_b                   16.6689(15)
_cell_length_c                   19.4149(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6884.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9591
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.31

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             3408
_exptl_transmission_factor_min   0.5828
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    5.186
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'Sheldrick,G.M(2012)SADABS.Bruker AXS Inc.,Madison,Wisconsin,USA.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            215916
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.183
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12387
_reflns_number_gt                12049
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0286P)²+20.9836P] 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   0.063(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12387
_refine_ls_number_parameters     740
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 121217)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 0.244 -0.004 789 240 ' '
2 0.296 0.190 0.298 11 0 ' '
3 0.204 0.190 0.798 11 0 ' '
4 0.250 0.755 0.437 790 239 ' '
5 0.796 0.810 0.298 11 0 ' '
6 0.704 0.810 0.798 11 0 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.914
0 1 0 1.222
1 1 0 1.552
1 1 1 1.873
0 0 2 2.098
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL D1_a.res in Pca2(1)
CELL   21.2744   16.6689   19.4149     90.00     90.00     90.00
SPGR Pca21
# Solvent Accessible Volume =      1624
# Electrons Found in S.A.V. =       477
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.845 0.217 0.348 !      10.53 eA-3
C102 0.444 0.795 0.143 !      10.35 eA-3
C103 0.732 0.221 0.708 !       9.22 eA-3
C104 0.515 0.298 0.750 !       9.16 eA-3
C105 1.006 0.720 0.698 !       9.09 eA-3
C106 0.644 0.281 0.166 !       8.44 eA-3
C107 0.882 0.333 0.435 !       8.31 eA-3
C108 0.126 0.752 0.644 !       7.96 eA-3
C109 0.884 0.244 0.512 !       7.19 eA-3
C110 0.185 0.773 0.246 !       4.66 eA-3
C111 0.043 0.795 0.734 !       3.63 eA-3
C112 0.673 0.168 0.028 !       3.60 eA-3
C113 0.798 0.235 0.661 !       3.10 eA-3
C114 0.594 0.268 0.862 !       2.70 eA-3
C115 0.189 0.758 0.108 !       2.66 eA-3
C116 0.094 0.714 0.896 !       2.65 eA-3
C117 0.638 0.284 0.899 !       2.06 eA-3
Q118 0.121 0.735 0.296 !       2.04 eA-3
C119 0.522 0.154 0.678 !       1.87 eA-3
C120 0.169 0.786 0.048 !       1.86 eA-3
Q121 0.625 0.217 0.315 !       1.76 eA-3
C122 0.686 0.253 0.751 !       1.73 eA-3
C123 0.581 0.264 0.949 !       1.67 eA-3
Q124 0.125 0.811 0.873 !       1.56 eA-3
Q125 0.301 0.719 0.563 !       1.52 eA-3
Q126 0.216 0.658 0.200 !       1.49 eA-3
C127 0.800 0.238 0.547 !       1.46 eA-3
Q128 0.747 0.154 0.753 !       1.42 eA-3
Q129 0.584 0.188 0.861 !       1.42 eA-3
C130 0.627 0.269 0.702 !       1.40 eA-3
C131 0.721 0.190 0.127 !       1.38 eA-3
Q132 0.685 0.271 0.822 !       1.36 eA-3
Q133 0.173 0.803 0.547 !       1.33 eA-3
C134 0.890 0.312 0.498 !       1.29 eA-3
Q135 0.221 0.673 0.122 !       1.25 eA-3
C136 0.466 0.752 0.325 !       1.25 eA-3
Q137 0.126 0.794 0.594 !       1.22 eA-3
Q138 0.314 0.905 0.565 !       1.19 eA-3
Q139 0.673 0.307 0.654 !       1.15 eA-3
Q140 0.672 0.299 0.324 !       1.14 eA-3
Q141 0.374 0.668 0.091 !       1.13 eA-3
Q142 0.235 0.720 0.281 !       1.12 eA-3
Q143 1.003 0.333 0.346 !       1.08 eA-3
Q144 0.551 0.301 0.658 !       1.08 eA-3
Q145 0.631 0.218 0.097 !       1.07 eA-3
Q146 0.560 0.189 0.955 !       1.06 eA-3
Q147 0.085 0.775 0.920 !       1.06 eA-3
Q148 0.968 0.856 0.684 !       1.05 eA-3
Q149 0.220 0.704 0.785 !       1.05 eA-3
Q150 0.508 0.172 0.769 !       1.04 eA-3
Q151 0.450 0.885 0.102 !       1.03 eA-3
Q152 0.437 0.708 0.747 !       1.03 eA-3
Q153 0.632 0.168 0.579 !       1.03 eA-3
Q154 0.470 0.708 0.563 !       1.03 eA-3
C155 0.999 0.767 0.748 !       1.03 eA-3
Q156 0.214 0.155 0.799 !       1.01 eA-3
Q157 0.894 0.316 0.748 !       1.00 eA-3
Q158 0.441 0.705 0.655 !       1.00 eA-3
Q159 0.218 0.828 0.185 !       0.99 eA-3
C160 0.892 0.248 0.591 !       0.98 eA-3
Q161 1.006 0.641 0.799 !       0.98 eA-3
C162 0.646 0.240 0.746 !       0.96 eA-3
Q163 0.969 0.283 0.467 !       0.96 eA-3
Q164 0.421 0.845 0.245 !       0.96 eA-3
Q165 0.094 0.655 0.124 !       0.96 eA-3
Q166 0.549 0.701 0.264 !       0.94 eA-3
C167 0.593 0.166 0.766 !       0.94 eA-3
Q168 0.079 0.657 0.988 !       0.91 eA-3
Q169 0.801 0.285 0.469 !       0.90 eA-3
Q170 0.434 0.787 0.514 !       0.90 eA-3
Q171 0.165 0.664 0.953 !       0.90 eA-3
Q172 0.234 0.691 0.642 !       0.90 eA-3
Q173 0.952 0.277 0.063 !       0.88 eA-3
Q174 0.946 0.245 0.079 !       0.88 eA-3
Q175 0.386 0.813 0.750 !       0.87 eA-3
Q176 0.140 0.613 0.155 !       0.87 eA-3
C177 0.393 0.779 0.187 !       0.86 eA-3
C178 0.666 0.184 0.778 !       0.86 eA-3
Q179 0.677 0.141 0.911 !       0.85 eA-3
Q180 0.722 0.208 0.609 !       0.84 eA-3
Q181 0.519 0.167 0.815 !       0.84 eA-3
Q182 0.786 0.188 0.132 !       0.83 eA-3
Q183 0.836 0.333 0.546 !       0.83 eA-3
C184 0.715 0.216 0.786 !       0.83 eA-3
C185 0.624 0.159 0.809 !       0.83 eA-3
Q186 0.250 0.832 0.972 !       0.82 eA-3
Q187 0.418 0.466 0.265 !       0.82 eA-3
Q188 0.711 0.235 0.021 !       0.81 eA-3
Q189 0.969 0.841-0.003 !       0.81 eA-3
Q190 0.095 0.754 0.548 !       0.81 eA-3
Q191 0.128 0.671 0.207 !       0.81 eA-3
Q192 0.520 0.731 0.377 !       0.80 eA-3
Q193 0.080 0.640 0.220 !       0.79 eA-3
Q194 0.080 0.911 0.572 !       0.79 eA-3
Q195 0.584 0.293 0.768 !       0.79 eA-3
C196 0.963 0.654 0.687 !       0.78 eA-3
Q197 0.078 0.593 0.857 !       0.78 eA-3
Q198 0.845 0.150 0.299 !       0.78 eA-3
Q199 0.091 0.726 0.610 !       0.78 eA-3
;


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
Au2 Au 0.58469(2) 0.74935(2) 0.46107(2) 0.01287(6) Uani 1 1 d . . . . .
Au1 Au 0.67569(2) 0.72612(2) 0.56323(2) 0.01136(6) Uani 1 1 d . . . . .
Sb1 Sb 0.75100(2) 0.49297(3) 0.41793(3) 0.01496(11) Uani 1 1 d . . . . .
Sb2 Sb 0.49699(2) 0.01289(3) 0.62524(3) 0.01890(12) Uani 1 1 d . . . . .
P1 P 0.74530(8) 0.81660(11) 0.51620(9) 0.0109(4) Uani 1 1 d . . . . .
P2 P 0.65207(9) 0.83047(11) 0.39863(9) 0.0108(4) Uani 1 1 d . . . . .
P3 P 0.51376(9) 0.66194(11) 0.51120(10) 0.0135(4) Uani 1 1 d . . . . .
P4 P 0.60910(8) 0.64567(11) 0.62672(9) 0.0118(4) Uani 1 1 d . . . . .
F6 F 0.7048(2) 0.5805(3) 0.4519(2) 0.0217(10) Uani 1 1 d . . . . .
F1 F 0.8025(2) 0.5655(3) 0.3693(2) 0.0227(10) Uani 1 1 d . . . . .
F9 F 0.5444(2) -0.0721(3) 0.5894(2) 0.0258(11) Uani 1 1 d . . . . .
F5 F 0.8046(2) 0.5012(3) 0.4945(2) 0.0202(10) Uani 1 1 d . . . . .
F8 F 0.4447(2) 0.0087(3) 0.5472(2) 0.0220(10) Uani 1 1 d . . . . .
F2 F 0.7987(2) 0.4066(3) 0.3855(3) 0.0264(11) Uani 1 1 d . . . . .
F4 F 0.6974(2) 0.4848(3) 0.3418(2) 0.0271(11) Uani 1 1 d . . . . .
F3 F 0.6996(2) 0.4221(3) 0.4673(3) 0.0276(11) Uani 1 1 d . . . . .
F12 F 0.5497(3) 0.0180(4) 0.7025(3) 0.0358(13) Uani 1 1 d . . . . .
F10 F 0.5488(2) 0.0863(3) 0.5791(3) 0.0309(12) Uani 1 1 d . . . . .
C1 C 0.8238(3) 0.7777(4) 0.5077(4) 0.0136(15) Uani 1 1 d . . . . .
C2 C 0.4341(4) 0.7906(5) 0.5308(4) 0.0213(17) Uani 1 1 d . . . . .
H2 H 0.4703 0.8213 0.5259 0.026 Uiso 1 1 calc R U . . .
N1 N 0.7226(3) 0.8515(4) 0.4382(3) 0.0125(13) Uani 1 1 d . . . . .
F7 F 0.4449(2) -0.0613(3) 0.6704(3) 0.0335(12) Uani 1 1 d . . . . .
F11 F 0.4485(2) 0.0976(3) 0.6606(3) 0.0369(13) Uani 1 1 d . . . . .
N2 N 0.5389(3) 0.6255(4) 0.5889(3) 0.0144(13) Uani 1 1 d . . . . .
C4 C 0.4376(3) 0.7068(5) 0.5263(4) 0.0163(15) Uani 1 1 d . . . . .
C5 C 0.3832(4) 0.6611(5) 0.5337(4) 0.0195(16) Uani 1 1 d . . . . .
H5 H 0.3848 0.6055 0.5304 0.023 Uiso 1 1 calc R U . . .
C6 C 0.8015(4) 0.9276(4) 0.6093(4) 0.0158(15) Uani 1 1 d . . . . .
H6 H 0.8383 0.8978 0.6063 0.019 Uiso 1 1 calc R U . . .
C7 C 0.8319(3) 0.6935(4) 0.5117(4) 0.0138(15) Uani 1 1 d . . . . .
H7 H 0.7967 0.6608 0.5156 0.017 Uiso 1 1 calc R U . . .
C8 C 0.6188(3) 0.9262(5) 0.3793(4) 0.0153(15) Uani 1 1 d . . . . .
C9 C 0.8773(3) 0.8255(4) 0.4997(3) 0.0135(15) Uani 1 1 d . . . . .
H9 H 0.8733 0.8807 0.4946 0.016 Uiso 1 1 calc R U . . .
C10 C 0.8903(4) 0.6594(5) 0.5100(4) 0.0187(16) Uani 1 1 d . . . . .
H10 H 0.8945 0.6039 0.5123 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5897(3) 0.6993(4) 0.7047(4) 0.0114(14) Uani 1 1 d . . . . .
C12 C 0.7630(3) 0.9083(4) 0.4023(4) 0.0151(15) Uani 1 1 d . . . . .
C13 C 0.7047(4) 0.5358(4) 0.6239(4) 0.0174(16) Uani 1 1 d . . . . .
H13 H 0.7210 0.5688 0.5896 0.021 Uiso 1 1 calc R U . . .
C14 C 0.6135(3) 0.6784(4) 0.7688(4) 0.0134(15) Uani 1 1 d . . . . .
H14 H 0.6394 0.6338 0.7734 0.016 Uiso 1 1 calc R U . . .
C15 C 0.5561(4) 0.5217(5) 0.4552(4) 0.0211(16) Uani 1 1 d . . . . .
H15 H 0.5915 0.5316 0.4820 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4522(4) 0.5601(5) 0.4166(4) 0.0210(17) Uani 1 1 d . . . . .
H16 H 0.4184 0.5956 0.4172 0.025 Uiso 1 1 calc R U . . .
C17 C 0.6468(3) 0.5529(4) 0.6525(4) 0.0146(15) Uani 1 1 d . . . . .
C18 C 0.5051(3) 0.5745(5) 0.4578(4) 0.0164(15) Uani 1 1 d . . . . .
C19 C 0.5526(4) 0.7690(5) 0.6990(4) 0.0223(18) Uani 1 1 d . . . . .
H19 H 0.5385 0.7850 0.6558 0.027 Uiso 1 1 calc R U . . .
C20 C 0.7163(4) 0.6675(5) 0.2607(4) 0.0173(16) Uani 1 1 d . . . . .
H20 H 0.7421 0.6224 0.2618 0.021 Uiso 1 1 calc R U . . .
C21 C 0.4505(4) 0.4934(6) 0.3754(5) 0.029(2) Uani 1 1 d . . . . .
H21 H 0.4152 0.4839 0.3483 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4951(3) 0.5758(5) 0.6278(4) 0.0181(16) Uani 1 1 d . U . . .
C23 C 0.7976(3) 0.8855(5) 0.3458(4) 0.0190(16) Uani 1 1 d . . . . .
H23 H 0.7966 0.8324 0.3312 0.023 Uiso 1 1 calc R U . . .
C24 C 0.6440(4) 0.9771(5) 0.3289(4) 0.0177(16) Uani 1 1 d . . . . .
H24 H 0.6766 0.9591 0.3009 0.021 Uiso 1 1 calc R U . . .
C25 C 0.6690(4) 0.7800(4) 0.3180(4) 0.0138(16) Uani 1 1 d . . . . .
C26 C 0.6473(4) 0.7550(4) 0.1988(4) 0.0186(17) Uani 1 1 d . . . . .
H26 H 0.6270 0.7691 0.1582 0.022 Uiso 1 1 calc R U . . .
C27 C 0.7996(4) 0.9948(5) 0.6504(4) 0.0180(17) Uani 1 1 d . . . . .
H27 H 0.8352 1.0108 0.6745 0.022 Uiso 1 1 calc R U . . .
C28 C 0.6926(4) 0.9466(5) 0.5798(4) 0.0217(18) Uani 1 1 d . . . . .
H28 H 0.6565 0.9297 0.5571 0.026 Uiso 1 1 calc R U . . .
C29 C 0.6866(4) 0.6890(4) 0.2003(4) 0.0166(16) Uani 1 1 d . . . . .
H29 H 0.6930 0.6591 0.1605 0.020 Uiso 1 1 calc R U . . .
C30 C 0.3773(4) 0.8277(5) 0.5425(5) 0.029(2) Uani 1 1 d . . . . .
H30 H 0.3750 0.8834 0.5450 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3268(4) 0.6997(5) 0.5460(4) 0.0247(19) Uani 1 1 d . . . . .
H31 H 0.2904 0.6694 0.5513 0.030 Uiso 1 1 calc R U . . .
C32 C 0.7660(4) 0.9879(5) 0.4252(5) 0.0230(18) Uani 1 1 d . . . . .
H32 H 0.7426 1.0040 0.4632 0.028 Uiso 1 1 calc R U . . .
C34 C 0.7485(3) 0.9041(4) 0.5723(4) 0.0135(14) Uani 1 1 d . . . . .
C36 C 0.6213(4) 0.5029(5) 0.7030(4) 0.0203(17) Uani 1 1 d . . . . .
H36 H 0.5820 0.5138 0.7217 0.024 Uiso 1 1 calc R U . . .
C37 C 0.4938(4) 0.4937(5) 0.6166(4) 0.0244(19) Uani 1 1 d . . . . .
H37 H 0.5200 0.4708 0.5837 0.029 Uiso 1 1 calc R U . . .
C38 C 0.7444(4) 1.0389(5) 0.6559(4) 0.0238(18) Uani 1 1 d . . . . .
H38 H 0.7433 1.0850 0.6829 0.029 Uiso 1 1 calc R U . . .
C39 C 0.6382(3) 0.7998(4) 0.2574(4) 0.0144(15) Uani 1 1 d . . . . .
H39 H 0.6112 0.8436 0.2564 0.017 Uiso 1 1 calc R U . . .
C40 C 0.9429(4) 0.7076(5) 0.5049(4) 0.0192(16) Uani 1 1 d . . . . .
H40 H 0.9828 0.6848 0.5050 0.023 Uiso 1 1 calc R U . . .
C41 C 0.4546(4) 0.6104(5) 0.6753(4) 0.0259(19) Uani 1 1 d . . . . .
H41 H 0.4546 0.6658 0.6814 0.031 Uiso 1 1 calc R U . . .
C42 C 0.6211(4) 1.0531(5) 0.3204(4) 0.0220(18) Uani 1 1 d . . . . .
H42 H 0.6383 1.0868 0.2872 0.026 Uiso 1 1 calc R U . . .
C43 C 0.8039(5) 1.0424(6) 0.3909(5) 0.035(2) Uani 1 1 d . . . . .
H43 H 0.8070 1.0949 0.4066 0.043 Uiso 1 1 calc R U . . .
C44 C 0.5689(4) 0.9532(5) 0.4196(4) 0.0254(18) Uani 1 1 d . . . . .
H44 H 0.5511 0.9197 0.4526 0.030 Uiso 1 1 calc R U . . .
C45 C 0.5984(4) 0.7249(5) 0.8261(4) 0.0159(16) Uani 1 1 d . . . . .
H45 H 0.6134 0.7106 0.8694 0.019 Uiso 1 1 calc R U . . .
C47 C 0.5541(4) 0.4544(5) 0.4128(4) 0.0250(19) Uani 1 1 d . . . . .
H47 H 0.5883 0.4198 0.4107 0.030 Uiso 1 1 calc R U . . .
C48 C 0.3233(4) 0.7819(5) 0.5507(5) 0.030(2) Uani 1 1 d . . . . .
H48 H 0.2850 0.8067 0.5592 0.036 Uiso 1 1 calc R U . . .
C49 C 0.6911(4) 1.0143(6) 0.6215(5) 0.029(2) Uani 1 1 d . . . . .
H49 H 0.6540 1.0431 0.6261 0.035 Uiso 1 1 calc R U . . .
C50 C 0.8337(4) 0.9404(6) 0.3105(5) 0.031(2) Uani 1 1 d . . . . .
H50 H 0.8556 0.9245 0.2714 0.037 Uiso 1 1 calc R U . . .
C51 C 0.5007(4) 0.4392(6) 0.3735(4) 0.0251(19) Uani 1 1 d . . . . .
H51 H 0.4985 0.3935 0.3461 0.030 Uiso 1 1 calc R U . . .
C52 C 0.4531(5) 0.4455(6) 0.6550(5) 0.038(2) Uani 1 1 d . U . . .
H52 H 0.4520 0.3903 0.6479 0.046 Uiso 1 1 calc R U . . .
C53 C 0.8374(5) 1.0182(6) 0.3329(5) 0.035(2) Uani 1 1 d . . . . .
H53 H 0.8623 1.0549 0.3093 0.042 Uiso 1 1 calc R U . . .
C54 C 0.7386(4) 0.4695(5) 0.6462(4) 0.0250(18) Uani 1 1 d . . . . .
H54 H 0.7776 0.4578 0.6268 0.030 Uiso 1 1 calc R U . . .
C55 C 0.9360(3) 0.7905(5) 0.4994(4) 0.0154(15) Uani 1 1 d . . . . .
H55 H 0.9716 0.8227 0.4954 0.018 Uiso 1 1 calc R U . . .
C56 C 0.4147(5) 0.4804(6) 0.7035(5) 0.036(2) Uani 1 1 d . U . . .
H56 H 0.3885 0.4481 0.7301 0.043 Uiso 1 1 calc R U . . .
C57 C 0.5458(5) 1.0304(6) 0.4100(5) 0.037(2) Uani 1 1 d . . . . .
H57 H 0.5124 1.0484 0.4368 0.044 Uiso 1 1 calc R U . . .
C58 C 0.5373(4) 0.8126(5) 0.7542(4) 0.0257(19) Uani 1 1 d . . . . .
H58 H 0.5108 0.8566 0.7494 0.031 Uiso 1 1 calc R U . . .
C60 C 0.4142(5) 0.5633(6) 0.7136(5) 0.036(2) Uani 1 1 d . U . . .
H60 H 0.3871 0.5864 0.7455 0.043 Uiso 1 1 calc R U . . .
C62 C 0.6557(4) 0.4365(5) 0.7253(4) 0.0247(18) Uani 1 1 d . . . . .
H62 H 0.6393 0.4026 0.7588 0.030 Uiso 1 1 calc R U . . .
C63 C 0.7142(4) 0.4209(5) 0.6974(5) 0.030(2) Uani 1 1 d . . . . .
H63 H 0.7374 0.3774 0.7132 0.037 Uiso 1 1 calc R U . . .
C66 C 0.5608(4) 0.7924(5) 0.8188(4) 0.0218(18) Uani 1 1 d . . . . .
H66 H 0.5515 0.8240 0.8569 0.026 Uiso 1 1 calc R U . . .
C67 C 0.5716(5) 1.0799(6) 0.3620(5) 0.037(2) Uani 1 1 d . . . . .
H67 H 0.5563 1.1317 0.3568 0.044 Uiso 1 1 calc R U . . .
C69 C 0.7077(4) 0.7131(5) 0.3198(4) 0.0184(17) Uani 1 1 d . . . . .
H69 H 0.7278 0.6988 0.3605 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
Au2 P3 2.3124(19) . ?
Au2 P2 2.3137(18) . ?
Au2 Au1 2.7986(4) . ?
Au1 P1 2.3025(18) . ?
Au1 P4 2.3075(18) . ?
Sb1 F2 1.870(5) . ?
Sb1 F4 1.871(5) . ?
Sb1 F3 1.873(5) . ?
Sb1 F5 1.879(4) . ?
Sb1 F6 1.879(4) . ?
Sb1 F1 1.885(4) . ?
Sb2 F9 1.874(4) . ?
Sb2 F10 1.874(5) . ?
Sb2 F12 1.875(5) . ?
Sb2 F7 1.877(5) . ?
Sb2 F11 1.879(5) . ?
Sb2 F8 1.881(4) . ?
P1 N1 1.692(6) . ?
P1 C1 1.800(7) . ?
P1 C34 1.821(7) . ?
P2 N1 1.722(6) . ?
P2 C8 1.786(8) . ?
P2 C25 1.814(8) . ?
P3 N2 1.712(6) . ?
P3 C18 1.797(8) . ?
P3 C4 1.808(8) . ?
P4 N2 1.698(6) . ?
P4 C11 1.807(7) . ?
P4 C17 1.812(7) . ?
C1 C9 1.396(10) . ?
C1 C7 1.416(10) . ?
C2 C30 1.377(11) . ?
C2 C4 1.401(11) . ?
C2 H2 0.9300 . ?
N1 C12 1.458(9) . ?
N2 C22 1.458(9) . ?
C4 C5 1.394(11) . ?
C5 C31 1.382(11) . ?
C5 H5 0.9300 . ?
C6 C27 1.376(11) . ?
C6 C34 1.394(10) . ?
C6 H6 0.9300 . ?
C7 C10 1.366(11) . ?
C7 H7 0.9300 . ?
C8 C44 1.393(11) . ?
C8 C24 1.403(11) . ?
C9 C55 1.380(10) . ?
C9 H9 0.9300 . ?
C10 C40 1.383(11) . ?
C10 H10 0.9300 . ?
C11 C14 1.386(10) . ?
C11 C19 1.408(11) . ?
C12 C23 1.375(11) . ?
C12 C32 1.400(11) . ?
C13 C17 1.382(11) . ?
C13 C54 1.390(11) . ?
C13 H13 0.9300 . ?
C14 C45 1.394(11) . ?
C14 H14 0.9300 . ?
C15 C47 1.392(11) . ?
C15 C18 1.397(11) . ?
C15 H15 0.9300 . ?
C16 C21 1.370(12) . ?
C16 C18 1.403(10) . ?
C16 H16 0.9300 . ?
C17 C36 1.397(11) . ?
C19 C58 1.336(12) . ?
C19 H19 0.9300 . ?
C20 C29 1.380(11) . ?
C20 C69 1.388(11) . ?
C20 H20 0.9300 . ?
C21 C51 1.401(13) . ?
C21 H21 0.9300 . ?
C22 C37 1.385(12) . ?
C22 C41 1.388(12) . ?
C23 C50 1.376(12) . ?
C23 H23 0.9300 . ?
C24 C42 1.367(11) . ?
C24 H24 0.9300 . ?
C25 C39 1.385(10) . ?
C25 C69 1.388(11) . ?
C26 C39 1.374(11) . ?
C26 C29 1.381(11) . ?
C26 H26 0.9300 . ?
C27 C38 1.389(12) . ?
C27 H27 0.9300 . ?
C28 C49 1.389(11) . ?
C28 C34 1.390(10) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C48 1.387(12) . ?
C30 H30 0.9300 . ?
C31 C48 1.375(12) . ?
C31 H31 0.9300 . ?
C32 C43 1.385(12) . ?
C32 H32 0.9300 . ?
C36 C62 1.396(11) . ?
C36 H36 0.9300 . ?
C37 C52 1.398(13) . ?
C37 H37 0.9300 . ?
C38 C49 1.378(12) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C55 1.393(11) . ?
C40 H40 0.9300 . ?
C41 C60 1.381(13) . ?
C41 H41 0.9300 . ?
C42 C67 1.400(12) . ?
C42 H42 0.9300 . ?
C43 C53 1.394(14) . ?
C43 H43 0.9300 . ?
C44 C57 1.390(12) . ?
C44 H44 0.9300 . ?
C45 C66 1.387(11) . ?
C45 H45 0.9300 . ?
C47 C51 1.391(12) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C53 1.371(14) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C56 1.376(14) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C63 1.383(13) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C60 1.396(14) . ?
C56 H56 0.9300 . ?
C57 C67 1.360(14) . ?
C57 H57 0.9300 . ?
C58 C66 1.392(11) . ?
C58 H58 0.9300 . ?
C60 H60 0.9300 . ?
C62 C63 1.381(13) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C69 H69 0.9300 . ?

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
P3 Au2 P2 173.27(7) . . ?
P3 Au2 Au1 93.78(5) . . ?
P2 Au2 Au1 91.35(5) . . ?
P1 Au1 P4 170.88(7) . . ?
P1 Au1 Au2 94.20(5) . . ?
P4 Au1 Au2 91.97(5) . . ?
F2 Sb1 F4 90.5(2) . . ?
F2 Sb1 F3 90.2(2) . . ?
F4 Sb1 F3 90.2(2) . . ?
F2 Sb1 F5 89.6(2) . . ?
F4 Sb1 F5 179.9(2) . . ?
F3 Sb1 F5 89.8(2) . . ?
F2 Sb1 F6 178.5(2) . . ?
F4 Sb1 F6 90.9(2) . . ?
F3 Sb1 F6 90.3(2) . . ?
F5 Sb1 F6 89.02(19) . . ?
F2 Sb1 F1 90.6(2) . . ?
F4 Sb1 F1 90.3(2) . . ?
F3 Sb1 F1 179.1(2) . . ?
F5 Sb1 F1 89.8(2) . . ?
F6 Sb1 F1 88.9(2) . . ?
F9 Sb2 F10 90.0(2) . . ?
F9 Sb2 F12 90.6(2) . . ?
F10 Sb2 F12 90.1(2) . . ?
F9 Sb2 F7 89.6(2) . . ?
F10 Sb2 F7 179.3(2) . . ?
F12 Sb2 F7 90.5(3) . . ?
F9 Sb2 F11 179.2(2) . . ?
F10 Sb2 F11 90.4(2) . . ?
F12 Sb2 F11 90.1(2) . . ?
F7 Sb2 F11 90.0(2) . . ?
F9 Sb2 F8 89.5(2) . . ?
F10 Sb2 F8 89.3(2) . . ?
F12 Sb2 F8 179.3(3) . . ?
F7 Sb2 F8 90.1(2) . . ?
F11 Sb2 F8 89.8(2) . . ?
N1 P1 C1 107.8(3) . . ?
N1 P1 C34 105.7(3) . . ?
C1 P1 C34 108.0(3) . . ?
N1 P1 Au1 113.3(2) . . ?
C1 P1 Au1 113.4(2) . . ?
C34 P1 Au1 108.1(2) . . ?
N1 P2 C8 104.9(3) . . ?
N1 P2 C25 107.9(3) . . ?
C8 P2 C25 108.2(3) . . ?
N1 P2 Au2 115.1(2) . . ?
C8 P2 Au2 112.7(3) . . ?
C25 P2 Au2 107.7(2) . . ?
N2 P3 C18 104.6(3) . . ?
N2 P3 C4 106.5(3) . . ?
C18 P3 C4 109.7(3) . . ?
N2 P3 Au2 113.0(2) . . ?
C18 P3 Au2 109.5(2) . . ?
C4 P3 Au2 113.1(3) . . ?
N2 P4 C11 105.1(3) . . ?
N2 P4 C17 109.8(3) . . ?
C11 P4 C17 107.0(3) . . ?
N2 P4 Au1 115.1(2) . . ?
C11 P4 Au1 107.5(2) . . ?
C17 P4 Au1 111.8(2) . . ?
C9 C1 C7 118.2(7) . . ?
C9 C1 P1 124.1(6) . . ?
C7 C1 P1 117.7(5) . . ?
C30 C2 C4 120.4(7) . . ?
C30 C2 H2 119.8 . . ?
C4 C2 H2 119.8 . . ?
C12 N1 P1 118.9(5) . . ?
C12 N1 P2 115.6(5) . . ?
P1 N1 P2 125.3(4) . . ?
C22 N2 P4 116.8(5) . . ?
C22 N2 P3 117.3(5) . . ?
P4 N2 P3 125.8(4) . . ?
C5 C4 C2 119.6(7) . . ?
C5 C4 P3 122.3(6) . . ?
C2 C4 P3 118.1(5) . . ?
C31 C5 C4 119.0(8) . . ?
C31 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C27 C6 C34 120.3(7) . . ?
C27 C6 H6 119.9 . . ?
C34 C6 H6 119.9 . . ?
C10 C7 C1 121.4(7) . . ?
C10 C7 H7 119.3 . . ?
C1 C7 H7 119.3 . . ?
C44 C8 C24 119.2(7) . . ?
C44 C8 P2 118.2(6) . . ?
C24 C8 P2 122.4(6) . . ?
C55 C9 C1 119.8(7) . . ?
C55 C9 H9 120.1 . . ?
C1 C9 H9 120.1 . . ?
C7 C10 C40 119.7(7) . . ?
C7 C10 H10 120.1 . . ?
C40 C10 H10 120.1 . . ?
C14 C11 C19 118.9(7) . . ?
C14 C11 P4 123.0(6) . . ?
C19 C11 P4 118.0(6) . . ?
C23 C12 C32 119.5(7) . . ?
C23 C12 N1 121.2(7) . . ?
C32 C12 N1 119.3(7) . . ?
C17 C13 C54 120.2(7) . . ?
C17 C13 H13 119.9 . . ?
C54 C13 H13 119.9 . . ?
C11 C14 C45 119.5(7) . . ?
C11 C14 H14 120.3 . . ?
C45 C14 H14 120.3 . . ?
C47 C15 C18 120.4(7) . . ?
C47 C15 H15 119.8 . . ?
C18 C15 H15 119.8 . . ?
C21 C16 C18 119.6(8) . . ?
C21 C16 H16 120.2 . . ?
C18 C16 H16 120.2 . . ?
C13 C17 C36 120.3(7) . . ?
C13 C17 P4 117.4(5) . . ?
C36 C17 P4 122.1(6) . . ?
C15 C18 C16 119.6(7) . . ?
C15 C18 P3 116.9(5) . . ?
C16 C18 P3 123.4(6) . . ?
C58 C19 C11 121.5(8) . . ?
C58 C19 H19 119.3 . . ?
C11 C19 H19 119.3 . . ?
C29 C20 C69 119.9(7) . . ?
C29 C20 H20 120.1 . . ?
C69 C20 H20 120.1 . . ?
C16 C21 C51 121.3(8) . . ?
C16 C21 H21 119.4 . . ?
C51 C21 H21 119.4 . . ?
C37 C22 C41 120.3(8) . . ?
C37 C22 N2 119.5(7) . . ?
C41 C22 N2 120.3(7) . . ?
C12 C23 C50 120.7(8) . . ?
C12 C23 H23 119.6 . . ?
C50 C23 H23 119.6 . . ?
C42 C24 C8 120.6(8) . . ?
C42 C24 H24 119.7 . . ?
C8 C24 H24 119.7 . . ?
C39 C25 C69 119.6(7) . . ?
C39 C25 P2 122.0(6) . . ?
C69 C25 P2 117.9(6) . . ?
C39 C26 C29 120.0(7) . . ?
C39 C26 H26 120.0 . . ?
C29 C26 H26 120.0 . . ?
C6 C27 C38 120.0(7) . . ?
C6 C27 H27 120.0 . . ?
C38 C27 H27 120.0 . . ?
C49 C28 C34 119.7(7) . . ?
C49 C28 H28 120.2 . . ?
C34 C28 H28 120.2 . . ?
C20 C29 C26 120.2(7) . . ?
C20 C29 H29 119.9 . . ?
C26 C29 H29 119.9 . . ?
C2 C30 C48 119.8(8) . . ?
C2 C30 H30 120.1 . . ?
C48 C30 H30 120.1 . . ?
C48 C31 C5 121.5(8) . . ?
C48 C31 H31 119.3 . . ?
C5 C31 H31 119.3 . . ?
C43 C32 C12 119.6(8) . . ?
C43 C32 H32 120.2 . . ?
C12 C32 H32 120.2 . . ?
C28 C34 C6 119.5(7) . . ?
C28 C34 P1 116.1(5) . . ?
C6 C34 P1 124.3(6) . . ?
C62 C36 C17 119.2(8) . . ?
C62 C36 H36 120.4 . . ?
C17 C36 H36 120.4 . . ?
C22 C37 C52 119.7(9) . . ?
C22 C37 H37 120.1 . . ?
C52 C37 H37 120.1 . . ?
C49 C38 C27 120.0(7) . . ?
C49 C38 H38 120.0 . . ?
C27 C38 H38 120.0 . . ?
C26 C39 C25 120.5(7) . . ?
C26 C39 H39 119.8 . . ?
C25 C39 H39 119.8 . . ?
C10 C40 C55 119.8(7) . . ?
C10 C40 H40 120.1 . . ?
C55 C40 H40 120.1 . . ?
C60 C41 C22 120.5(9) . . ?
C60 C41 H41 119.8 . . ?
C22 C41 H41 119.8 . . ?
C24 C42 C67 119.6(8) . . ?
C24 C42 H42 120.2 . . ?
C67 C42 H42 120.2 . . ?
C32 C43 C53 119.8(9) . . ?
C32 C43 H43 120.1 . . ?
C53 C43 H43 120.1 . . ?
C57 C44 C8 119.6(8) . . ?
C57 C44 H44 120.2 . . ?
C8 C44 H44 120.2 . . ?
C66 C45 C14 120.1(7) . . ?
C66 C45 H45 119.9 . . ?
C14 C45 H45 119.9 . . ?
C51 C47 C15 119.7(8) . . ?
C51 C47 H47 120.1 . . ?
C15 C47 H47 120.1 . . ?
C31 C48 C30 119.8(8) . . ?
C31 C48 H48 120.1 . . ?
C30 C48 H48 120.1 . . ?
C38 C49 C28 120.4(8) . . ?
C38 C49 H49 119.8 . . ?
C28 C49 H49 119.8 . . ?
C53 C50 C23 120.3(8) . . ?
C53 C50 H50 119.9 . . ?
C23 C50 H50 119.9 . . ?
C47 C51 C21 119.4(8) . . ?
C47 C51 H51 120.3 . . ?
C21 C51 H51 120.3 . . ?
C56 C52 C37 119.3(10) . . ?
C56 C52 H52 120.3 . . ?
C37 C52 H52 120.3 . . ?
C50 C53 C43 120.0(8) . . ?
C50 C53 H53 120.0 . . ?
C43 C53 H53 120.0 . . ?
C63 C54 C13 119.6(8) . . ?
C63 C54 H54 120.2 . . ?
C13 C54 H54 120.2 . . ?
C9 C55 C40 120.9(7) . . ?
C9 C55 H55 119.5 . . ?
C40 C55 H55 119.5 . . ?
C52 C56 C60 121.3(10) . . ?
C52 C56 H56 119.4 . . ?
C60 C56 H56 119.4 . . ?
C67 C57 C44 120.7(9) . . ?
C67 C57 H57 119.7 . . ?
C44 C57 H57 119.7 . . ?
C19 C58 C66 120.2(8) . . ?
C19 C58 H58 119.9 . . ?
C66 C58 H58 119.9 . . ?
C41 C60 C56 118.9(9) . . ?
C41 C60 H60 120.6 . . ?
C56 C60 H60 120.6 . . ?
C63 C62 C36 120.0(8) . . ?
C63 C62 H62 120.0 . . ?
C36 C62 H62 120.0 . . ?
C62 C63 C54 120.7(8) . . ?
C62 C63 H63 119.6 . . ?
C54 C63 H63 119.6 . . ?
C45 C66 C58 119.7(7) . . ?
C45 C66 H66 120.1 . . ?
C58 C66 H66 120.1 . . ?
C57 C67 C42 120.4(8) . . ?
C57 C67 H67 119.8 . . ?
C42 C67 H67 119.8 . . ?
C25 C69 C20 119.8(7) . . ?
C25 C69 H69 120.1 . . ?
C20 C69 H69 120.1 . . ?

_refine_diff_density_max         0.698
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.094

