# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2013_08_20_am_dp3001_0m
_database_code_depnum_ccdc_archive 'CCDC 1824993'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2013-09-09
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H48 Au2 Fe2 O2 P2'
_chemical_formula_sum            'C38 H48 Au2 Fe2 O2 P2'
_chemical_formula_weight         1104.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8108(3)
_cell_length_b                   10.4039(4)
_cell_length_c                   27.3603(11)
_cell_angle_alpha                90.7480(10)
_cell_angle_beta                 96.5320(10)
_cell_angle_gamma                106.5310(10)
_cell_volume                     1844.42(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    90
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.48
_exptl_absorpt_coefficient_mu    8.819
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            67134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.277
_diffrn_reflns_theta_min         0.750
_diffrn_ambient_temperature      90
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker kappa APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker TXS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9003
_reflns_number_total             9859
_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       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         3.603
_refine_diff_density_min         -2.570
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         9859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.304
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0235P)²+6.1393P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B), C34(H34A,H34B), C36(H36A,
 H36B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C)
;
_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 0.22958(2) 0.49748(2) 0.74793(2) 0.01356(4) Uani 1 1 d . . . . .
Au2 Au 0.70333(3) 0.49143(2) 0.75185(2) 0.01582(5) Uani 1 1 d . . . . .
Fe1 Fe 0.23971(8) 0.24554(5) 0.96393(2) 0.00854(10) Uani 1 1 d . . . . .
Fe2 Fe 0.25627(8) 0.75284(5) 0.53463(2) 0.00833(10) Uani 1 1 d . . . . .
P1 P 0.60732(16) 0.28550(10) 0.70916(4) 0.01317(19) Uani 1 1 d . . . . .
P2 P 0.81536(16) 0.69792(10) 0.79434(4) 0.01272(18) Uani 1 1 d . . . . .
O1 O -0.1090(5) 0.0709(3) 0.84885(11) 0.0223(6) Uani 1 1 d . . . . .
O2 O 0.5959(5) 0.9256(3) 0.65189(11) 0.0233(7) Uani 1 1 d . . . . .
C1 C -0.0141(5) 0.2318(4) 0.91482(14) 0.0120(7) Uani 1 1 d . . . . .
C2 C 0.0685(6) 0.3661(4) 0.93625(14) 0.0122(7) Uani 1 1 d . . . . .
H2 H 0.1163 0.4454 0.9190 0.015 Uiso 1 1 calc R U . . .
C3 C 0.0654(6) 0.3586(4) 0.98814(15) 0.0159(8) Uani 1 1 d . . . . .
H3 H 0.1114 0.4321 1.0117 0.019 Uiso 1 1 calc R U . . .
C4 C -0.0189(6) 0.2214(4) 0.99849(15) 0.0160(8) Uani 1 1 d . . . . .
H4 H -0.0393 0.1880 1.0302 0.019 Uiso 1 1 calc R U . . .
C5 C -0.0671(6) 0.1432(4) 0.95386(15) 0.0147(7) Uani 1 1 d . . . . .
H5 H -0.1247 0.0486 0.9504 0.018 Uiso 1 1 calc R U . . .
C6 C 0.4517(6) 0.1892(4) 0.92782(15) 0.0155(8) Uani 1 1 d . . . . .
H6 H 0.4351 0.1600 0.8942 0.019 Uiso 1 1 calc R U . . .
C7 C 0.5338(6) 0.3235(4) 0.94693(15) 0.0153(7) Uani 1 1 d . . . . .
H7 H 0.5816 0.4000 0.9283 0.018 Uiso 1 1 calc R U . . .
C8 C 0.5321(6) 0.3238(4) 0.99898(15) 0.0147(7) Uani 1 1 d . . . . .
H8 H 0.5781 0.4005 1.0211 0.018 Uiso 1 1 calc R U . . .
C9 C 0.4491(6) 0.1885(4) 1.01187(14) 0.0131(7) Uani 1 1 d . . . . .
H9 H 0.4306 0.1589 1.0442 0.016 Uiso 1 1 calc R U . . .
C10 C 0.3987(6) 0.1057(4) 0.96786(15) 0.0139(7) Uani 1 1 d . . . . .
H10 H 0.3399 0.0110 0.9656 0.017 Uiso 1 1 calc R U . . .
C11 C -0.0272(6) 0.1892(4) 0.86300(15) 0.0139(7) Uani 1 1 d . . . . .
C12 C 0.0570(6) 0.2898(4) 0.82896(15) 0.0158(7) Uani 1 1 d . . . . .
C13 C 0.1231(6) 0.3709(4) 0.79914(15) 0.0151(7) Uani 1 1 d . . . . .
C14 C 0.5986(6) 0.1434(4) 0.74718(14) 0.0148(7) Uani 1 1 d . . . . .
H14A H 0.5392 0.0597 0.7264 0.018 Uiso 1 1 calc R U . . .
H14B H 0.7414 0.1463 0.7604 0.018 Uiso 1 1 calc R U . . .
C15 C 0.4724(8) 0.1391(5) 0.79008(18) 0.0302(11) Uani 1 1 d . . . . .
H15A H 0.3272 0.1254 0.7773 0.045 Uiso 1 1 calc R U . . .
H15B H 0.5242 0.2240 0.8097 0.045 Uiso 1 1 calc R U . . .
H15C H 0.4845 0.0649 0.8108 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3501(7) 0.2512(5) 0.67474(17) 0.0258(10) Uani 1 1 d . . . . .
H16A H 0.2484 0.2381 0.6987 0.031 Uiso 1 1 calc R U . . .
H16B H 0.3437 0.3317 0.6564 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2844(7) 0.1308(5) 0.63850(16) 0.0233(9) Uani 1 1 d . . . . .
H17A H 0.3691 0.1485 0.6113 0.035 Uiso 1 1 calc R U . . .
H17B H 0.1389 0.1146 0.6255 0.035 Uiso 1 1 calc R U . . .
H17C H 0.3028 0.0516 0.6553 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7804(7) 0.2705(4) 0.66515(16) 0.0217(9) Uani 1 1 d . . . . .
H18A H 0.9166 0.2741 0.6832 0.026 Uiso 1 1 calc R U . . .
H18B H 0.7253 0.1820 0.6472 0.026 Uiso 1 1 calc R U . . .
C19 C 0.8090(10) 0.3812(5) 0.62791(18) 0.0384(14) Uani 1 1 d . . . . .
H19A H 0.9064 0.3697 0.6056 0.058 Uiso 1 1 calc R U . . .
H19B H 0.8632 0.4691 0.6455 0.058 Uiso 1 1 calc R U . . .
H19C H 0.6758 0.3754 0.6088 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5083(6) 0.7687(4) 0.58470(14) 0.0120(7) Uani 1 1 d . . . . .
C22 C 0.5613(6) 0.8599(4) 0.54630(15) 0.0149(7) Uani 1 1 d . . . . .
H22 H 0.6157 0.9547 0.5504 0.018 Uiso 1 1 calc R U . . .
C23 C 0.5186(6) 0.7839(4) 0.50114(15) 0.0157(8) Uani 1 1 d . . . . .
H23 H 0.5390 0.8192 0.4697 0.019 Uiso 1 1 calc R U . . .
C24 C 0.4395(6) 0.6452(4) 0.51073(15) 0.0150(7) Uani 1 1 d . . . . .
H24 H 0.3994 0.5725 0.4869 0.018 Uiso 1 1 calc R U . . .
C25 C 0.4316(6) 0.6355(4) 0.56235(14) 0.0121(7) Uani 1 1 d . . . . .
H25 H 0.3839 0.5551 0.5790 0.014 Uiso 1 1 calc R U . . .
C26 C 0.0363(6) 0.8014(4) 0.57021(15) 0.0155(7) Uani 1 1 d . . . . .
H26 H 0.0481 0.8276 0.6041 0.019 Uiso 1 1 calc R U . . .
C27 C 0.0912(6) 0.8891(4) 0.53154(15) 0.0149(7) Uani 1 1 d . . . . .
H27 H 0.1475 0.9839 0.5349 0.018 Uiso 1 1 calc R U . . .
C28 C 0.0466(6) 0.8091(4) 0.48670(14) 0.0141(7) Uani 1 1 d . . . . .
H28 H 0.0666 0.8417 0.4548 0.017 Uiso 1 1 calc R U . . .
C29 C -0.0330(6) 0.6725(4) 0.49783(15) 0.0141(7) Uani 1 1 d . . . . .
H29 H -0.0747 0.5976 0.4749 0.017 Uiso 1 1 calc R U . . .
C30 C -0.0389(6) 0.6683(4) 0.54975(15) 0.0156(8) Uani 1 1 d . . . . .
H30 H -0.0852 0.5897 0.5675 0.019 Uiso 1 1 calc R U . . .
C31 C 0.5131(6) 0.8089(4) 0.63655(15) 0.0145(7) Uani 1 1 d . . . . .
C32 C 0.4179(6) 0.7059(4) 0.66854(15) 0.0164(8) Uani 1 1 d . . . . .
C33 C 0.3409(6) 0.6247(4) 0.69723(15) 0.0166(8) Uani 1 1 d . . . . .
C34 C 0.8658(6) 0.8411(4) 0.75565(14) 0.0164(8) Uani 1 1 d . . . . .
H34A H 0.7334 0.8463 0.7379 0.020 Uiso 1 1 calc R U . . .
H34B H 0.9253 0.9241 0.7769 0.020 Uiso 1 1 calc R U . . .
C35 C 1.0128(9) 0.8352(5) 0.7181(2) 0.0377(13) Uani 1 1 d . . . . .
H35A H 1.0219 0.9097 0.6961 0.057 Uiso 1 1 calc R U . . .
H35B H 0.9610 0.7499 0.6987 0.057 Uiso 1 1 calc R U . . .
H35C H 1.1500 0.8422 0.7353 0.057 Uiso 1 1 calc R U . . .
C36 C 1.0489(7) 0.7104(4) 0.83560(17) 0.0222(9) Uani 1 1 d . . . . .
H36A H 1.0167 0.6393 0.8596 0.027 Uiso 1 1 calc R U . . .
H36B H 1.1518 0.6912 0.8160 0.027 Uiso 1 1 calc R U . . .
C37 C 1.1488(7) 0.8445(4) 0.86426(15) 0.0215(9) Uani 1 1 d . . . . .
H37A H 1.1887 0.9157 0.8411 0.032 Uiso 1 1 calc R U . . .
H37B H 1.2716 0.8391 0.8856 0.032 Uiso 1 1 calc R U . . .
H37C H 1.0502 0.8646 0.8844 0.032 Uiso 1 1 calc R U . . .
C38 C 0.6324(6) 0.7319(4) 0.83292(15) 0.0160(8) Uani 1 1 d . . . . .
H38A H 0.6939 0.8215 0.8498 0.019 Uiso 1 1 calc R U . . .
H38B H 0.5063 0.7347 0.8116 0.019 Uiso 1 1 calc R U . . .
C39 C 0.5716(8) 0.6283(4) 0.87158(16) 0.0256(10) Uani 1 1 d . . . . .
H39A H 0.5106 0.5391 0.8553 0.038 Uiso 1 1 calc R U . . .
H39B H 0.4708 0.6511 0.8903 0.038 Uiso 1 1 calc R U . . .
H39C H 0.6944 0.6281 0.8940 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
Au1 Au2 3.2347(3) . ?
Au1 C13 1.990(4) . ?
Au1 C33 1.992(4) . ?
Au2 P1 2.3121(10) . ?
Au2 P2 2.3128(10) . ?
Fe1 C1 2.035(4) . ?
Fe1 C2 2.040(4) . ?
Fe1 C3 2.046(4) . ?
Fe1 C4 2.048(4) . ?
Fe1 C5 2.042(4) . ?
Fe1 C6 2.049(4) . ?
Fe1 C7 2.045(4) . ?
Fe1 C8 2.042(4) . ?
Fe1 C9 2.045(4) . ?
Fe1 C10 2.044(4) . ?
Fe2 C21 2.037(4) . ?
Fe2 C22 2.045(4) . ?
Fe2 C23 2.046(4) . ?
Fe2 C24 2.050(4) . ?
Fe2 C25 2.034(4) . ?
Fe2 C26 2.049(4) . ?
Fe2 C27 2.042(4) . ?
Fe2 C28 2.043(4) . ?
Fe2 C29 2.046(4) . ?
Fe2 C30 2.044(4) . ?
P1 C14 1.810(4) . ?
P1 C16 1.828(5) . ?
P1 C18 1.813(4) . ?
P2 C34 1.814(4) . ?
P2 C36 1.814(4) . ?
P2 C38 1.825(4) . ?
O1 C11 1.234(5) . ?
O2 C31 1.229(5) . ?
C1 C2 1.438(5) . ?
C1 C5 1.430(5) . ?
C1 C11 1.465(5) . ?
C2 C3 1.425(6) . ?
C3 C4 1.424(6) . ?
C4 C5 1.411(6) . ?
C6 C7 1.417(6) . ?
C6 C10 1.422(5) . ?
C7 C8 1.425(6) . ?
C8 C9 1.425(5) . ?
C9 C10 1.422(5) . ?
C11 C12 1.448(6) . ?
C12 C13 1.211(6) . ?
C14 C15 1.526(6) . ?
C16 C17 1.516(6) . ?
C18 C19 1.533(6) . ?
C21 C22 1.433(5) . ?
C21 C25 1.436(5) . ?
C21 C31 1.468(5) . ?
C22 C23 1.414(6) . ?
C23 C24 1.428(6) . ?
C24 C25 1.423(5) . ?
C26 C27 1.419(6) . ?
C26 C30 1.416(6) . ?
C27 C28 1.426(6) . ?
C28 C29 1.421(5) . ?
C29 C30 1.427(6) . ?
C31 C32 1.447(6) . ?
C32 C33 1.210(6) . ?
C34 C35 1.527(6) . ?
C36 C37 1.527(6) . ?
C38 C39 1.525(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Au1 Au2 102.69(11) . . ?
C13 Au1 C33 179.05(16) . . ?
C33 Au1 Au2 76.45(12) . . ?
P1 Au2 Au1 92.25(3) . . ?
P1 Au2 P2 177.31(4) . . ?
P2 Au2 Au1 90.42(3) . . ?
C1 Fe1 C2 41.33(15) . . ?
C1 Fe1 C3 68.95(16) . . ?
C1 Fe1 C4 68.48(16) . . ?
C1 Fe1 C5 41.07(15) . . ?
C1 Fe1 C6 108.18(16) . . ?
C1 Fe1 C7 122.64(16) . . ?
C1 Fe1 C8 158.14(16) . . ?
C1 Fe1 C9 159.94(16) . . ?
C1 Fe1 C10 123.90(16) . . ?
C2 Fe1 C3 40.82(15) . . ?
C2 Fe1 C4 68.61(16) . . ?
C2 Fe1 C5 69.18(16) . . ?
C2 Fe1 C6 124.68(16) . . ?
C2 Fe1 C7 107.95(16) . . ?
C2 Fe1 C8 121.49(16) . . ?
C2 Fe1 C9 156.86(16) . . ?
C2 Fe1 C10 161.22(16) . . ?
C3 Fe1 C4 40.72(16) . . ?
C3 Fe1 C6 160.99(17) . . ?
C4 Fe1 C6 157.31(17) . . ?
C5 Fe1 C3 68.66(17) . . ?
C5 Fe1 C4 40.36(16) . . ?
C5 Fe1 C6 122.34(17) . . ?
C5 Fe1 C7 158.37(17) . . ?
C5 Fe1 C9 122.72(16) . . ?
C5 Fe1 C10 107.08(16) . . ?
C7 Fe1 C3 124.05(17) . . ?
C7 Fe1 C4 160.27(17) . . ?
C7 Fe1 C6 40.50(16) . . ?
C8 Fe1 C3 106.76(17) . . ?
C8 Fe1 C4 123.10(17) . . ?
C8 Fe1 C5 159.17(16) . . ?
C8 Fe1 C6 68.52(17) . . ?
C8 Fe1 C7 40.82(16) . . ?
C8 Fe1 C9 40.82(15) . . ?
C8 Fe1 C10 68.60(16) . . ?
C9 Fe1 C3 120.84(16) . . ?
C9 Fe1 C4 106.60(16) . . ?
C9 Fe1 C6 68.43(16) . . ?
C9 Fe1 C7 68.50(16) . . ?
C10 Fe1 C3 156.58(16) . . ?
C10 Fe1 C4 121.21(16) . . ?
C10 Fe1 C6 40.66(16) . . ?
C10 Fe1 C7 68.35(16) . . ?
C10 Fe1 C9 40.69(15) . . ?
C21 Fe2 C22 41.09(15) . . ?
C21 Fe2 C23 68.62(16) . . ?
C21 Fe2 C24 68.87(16) . . ?
C21 Fe2 C26 108.13(16) . . ?
C21 Fe2 C27 123.33(16) . . ?
C21 Fe2 C28 159.60(16) . . ?
C21 Fe2 C29 158.55(15) . . ?
C21 Fe2 C30 122.84(16) . . ?
C22 Fe2 C23 40.43(16) . . ?
C22 Fe2 C24 68.63(16) . . ?
C22 Fe2 C26 122.56(16) . . ?
C22 Fe2 C29 158.80(16) . . ?
C23 Fe2 C24 40.81(16) . . ?
C23 Fe2 C26 157.62(17) . . ?
C25 Fe2 C21 41.30(15) . . ?
C25 Fe2 C22 69.20(16) . . ?
C25 Fe2 C23 68.78(16) . . ?
C25 Fe2 C24 40.79(15) . . ?
C25 Fe2 C26 124.35(16) . . ?
C25 Fe2 C27 160.52(16) . . ?
C25 Fe2 C28 157.35(16) . . ?
C25 Fe2 C29 121.85(16) . . ?
C25 Fe2 C30 107.91(16) . . ?
C26 Fe2 C24 160.58(16) . . ?
C27 Fe2 C22 106.84(16) . . ?
C27 Fe2 C23 121.34(16) . . ?
C27 Fe2 C24 157.18(16) . . ?
C27 Fe2 C26 40.59(16) . . ?
C27 Fe2 C28 40.87(16) . . ?
C27 Fe2 C29 68.77(16) . . ?
C27 Fe2 C30 68.46(16) . . ?
C28 Fe2 C22 122.57(16) . . ?
C28 Fe2 C23 106.64(16) . . ?
C28 Fe2 C24 121.35(16) . . ?
C28 Fe2 C26 68.26(16) . . ?
C28 Fe2 C29 40.67(15) . . ?
C28 Fe2 C30 68.36(16) . . ?
C29 Fe2 C23 122.81(16) . . ?
C29 Fe2 C24 106.93(16) . . ?
C29 Fe2 C26 68.44(16) . . ?
C30 Fe2 C22 158.69(16) . . ?
C30 Fe2 C23 159.91(17) . . ?
C30 Fe2 C24 123.83(17) . . ?
C30 Fe2 C26 40.48(16) . . ?
C30 Fe2 C29 40.83(16) . . ?
C14 P1 Au2 114.80(13) . . ?
C14 P1 C16 105.8(2) . . ?
C14 P1 C18 103.52(19) . . ?
C16 P1 Au2 111.38(15) . . ?
C18 P1 Au2 113.78(14) . . ?
C18 P1 C16 106.7(2) . . ?
C34 P2 Au2 114.69(13) . . ?
C34 P2 C36 108.0(2) . . ?
C34 P2 C38 102.78(19) . . ?
C36 P2 Au2 110.40(14) . . ?
C36 P2 C38 105.7(2) . . ?
C38 P2 Au2 114.61(14) . . ?
C2 C1 Fe1 69.6(2) . . ?
C2 C1 C11 127.0(3) . . ?
C5 C1 Fe1 69.8(2) . . ?
C5 C1 C2 107.8(3) . . ?
C5 C1 C11 125.0(3) . . ?
C11 C1 Fe1 122.4(3) . . ?
C1 C2 Fe1 69.1(2) . . ?
C3 C2 Fe1 69.8(2) . . ?
C3 C2 C1 107.6(3) . . ?
C2 C3 Fe1 69.4(2) . . ?
C4 C3 Fe1 69.7(2) . . ?
C4 C3 C2 107.9(4) . . ?
C3 C4 Fe1 69.6(2) . . ?
C5 C4 Fe1 69.6(2) . . ?
C5 C4 C3 108.8(4) . . ?
C1 C5 Fe1 69.2(2) . . ?
C4 C5 Fe1 70.0(2) . . ?
C4 C5 C1 107.9(3) . . ?
C7 C6 Fe1 69.6(2) . . ?
C7 C6 C10 108.0(4) . . ?
C10 C6 Fe1 69.5(2) . . ?
C6 C7 Fe1 69.9(2) . . ?
C6 C7 C8 108.2(3) . . ?
C8 C7 Fe1 69.5(2) . . ?
C7 C8 Fe1 69.7(2) . . ?
C7 C8 C9 107.7(4) . . ?
C9 C8 Fe1 69.7(2) . . ?
C8 C9 Fe1 69.5(2) . . ?
C10 C9 Fe1 69.6(2) . . ?
C10 C9 C8 108.0(3) . . ?
C6 C10 Fe1 69.9(2) . . ?
C9 C10 Fe1 69.7(2) . . ?
C9 C10 C6 108.1(3) . . ?
O1 C11 C1 120.8(4) . . ?
O1 C11 C12 121.1(4) . . ?
C12 C11 C1 118.1(3) . . ?
C13 C12 C11 177.7(4) . . ?
C12 C13 Au1 177.4(4) . . ?
C15 C14 P1 113.7(3) . . ?
C17 C16 P1 116.3(3) . . ?
C19 C18 P1 112.8(4) . . ?
C22 C21 Fe2 69.8(2) . . ?
C22 C21 C25 107.7(3) . . ?
C22 C21 C31 124.8(4) . . ?
C25 C21 Fe2 69.3(2) . . ?
C25 C21 C31 127.2(3) . . ?
C31 C21 Fe2 121.7(3) . . ?
C21 C22 Fe2 69.1(2) . . ?
C23 C22 Fe2 69.8(2) . . ?
C23 C22 C21 107.9(3) . . ?
C22 C23 Fe2 69.7(2) . . ?
C22 C23 C24 108.6(3) . . ?
C24 C23 Fe2 69.7(2) . . ?
C23 C24 Fe2 69.5(2) . . ?
C25 C24 Fe2 69.0(2) . . ?
C25 C24 C23 107.9(3) . . ?
C21 C25 Fe2 69.4(2) . . ?
C24 C25 Fe2 70.2(2) . . ?
C24 C25 C21 107.8(3) . . ?
C27 C26 Fe2 69.4(2) . . ?
C30 C26 Fe2 69.6(2) . . ?
C30 C26 C27 108.4(4) . . ?
C26 C27 Fe2 70.0(2) . . ?
C26 C27 C28 107.6(3) . . ?
C28 C27 Fe2 69.6(2) . . ?
C27 C28 Fe2 69.5(2) . . ?
C29 C28 Fe2 69.8(2) . . ?
C29 C28 C27 108.4(3) . . ?
C28 C29 Fe2 69.5(2) . . ?
C28 C29 C30 107.5(3) . . ?
C30 C29 Fe2 69.5(2) . . ?
C26 C30 Fe2 69.9(2) . . ?
C26 C30 C29 108.2(3) . . ?
C29 C30 Fe2 69.6(2) . . ?
O2 C31 C21 120.9(4) . . ?
O2 C31 C32 121.8(4) . . ?
C32 C31 C21 117.4(3) . . ?
C33 C32 C31 176.7(4) . . ?
C32 C33 Au1 176.1(4) . . ?
C35 C34 P2 113.4(3) . . ?
C37 C36 P2 116.6(3) . . ?
C39 C38 P2 113.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au2 P1 C14 C15 51.3(4) . . . . ?
Au2 P1 C16 C17 169.9(3) . . . . ?
Au2 P1 C18 C19 -55.7(4) . . . . ?
Au2 P2 C34 C35 -53.2(4) . . . . ?
Au2 P2 C36 C37 176.7(3) . . . . ?
Au2 P2 C38 C39 58.0(3) . . . . ?
Fe1 C1 C2 C3 -59.5(3) . . . . ?
Fe1 C1 C5 C4 59.5(3) . . . . ?
Fe1 C1 C11 O1 95.0(4) . . . . ?
Fe1 C1 C11 C12 -85.4(4) . . . . ?
Fe1 C2 C3 C4 -59.3(3) . . . . ?
Fe1 C3 C4 C5 -58.7(3) . . . . ?
Fe1 C4 C5 C1 -59.0(3) . . . . ?
Fe1 C6 C7 C8 59.1(3) . . . . ?
Fe1 C6 C10 C9 -59.4(3) . . . . ?
Fe1 C7 C8 C9 59.6(3) . . . . ?
Fe1 C8 C9 C10 59.2(3) . . . . ?
Fe1 C9 C10 C6 59.5(3) . . . . ?
Fe2 C21 C22 C23 -59.3(3) . . . . ?
Fe2 C21 C25 C24 59.9(3) . . . . ?
Fe2 C21 C31 O2 -98.1(4) . . . . ?
Fe2 C21 C31 C32 82.3(4) . . . . ?
Fe2 C22 C23 C24 -59.0(3) . . . . ?
Fe2 C23 C24 C25 -58.5(3) . . . . ?
Fe2 C24 C25 C21 -59.5(3) . . . . ?
Fe2 C26 C27 C28 59.7(3) . . . . ?
Fe2 C26 C30 C29 -59.3(3) . . . . ?
Fe2 C27 C28 C29 59.2(3) . . . . ?
Fe2 C28 C29 C30 59.4(3) . . . . ?
Fe2 C29 C30 C26 59.5(3) . . . . ?
C1 C2 C3 Fe1 59.0(3) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C1 C5 Fe1 -59.4(3) . . . . ?
C2 C1 C5 C4 0.2(4) . . . . ?
C2 C1 C11 O1 -177.2(4) . . . . ?
C2 C1 C11 C12 2.4(6) . . . . ?
C2 C3 C4 Fe1 59.1(3) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 Fe1 58.7(3) . . . . ?
C3 C4 C5 C1 -0.3(4) . . . . ?
C5 C1 C2 Fe1 59.5(3) . . . . ?
C5 C1 C2 C3 0.0(4) . . . . ?
C5 C1 C11 O1 8.2(6) . . . . ?
C5 C1 C11 C12 -172.2(4) . . . . ?
C6 C7 C8 Fe1 -59.4(3) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C6 C10 Fe1 59.1(3) . . . . ?
C7 C6 C10 C9 -0.3(4) . . . . ?
C7 C8 C9 Fe1 -59.6(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 Fe1 -59.1(3) . . . . ?
C8 C9 C10 C6 0.4(4) . . . . ?
C10 C6 C7 Fe1 -59.1(3) . . . . ?
C10 C6 C7 C8 0.0(4) . . . . ?
C11 C1 C2 Fe1 -115.8(4) . . . . ?
C11 C1 C2 C3 -175.3(4) . . . . ?
C11 C1 C5 Fe1 116.1(4) . . . . ?
C11 C1 C5 C4 175.6(3) . . . . ?
C14 P1 C16 C17 -64.6(4) . . . . ?
C14 P1 C18 C19 179.1(3) . . . . ?
C16 P1 C14 C15 -72.0(4) . . . . ?
C16 P1 C18 C19 67.6(4) . . . . ?
C18 P1 C14 C15 175.9(3) . . . . ?
C18 P1 C16 C17 45.2(4) . . . . ?
C21 C22 C23 Fe2 58.8(3) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C21 C25 Fe2 -59.4(3) . . . . ?
C22 C21 C25 C24 0.5(4) . . . . ?
C22 C21 C31 O2 -11.9(6) . . . . ?
C22 C21 C31 C32 168.5(4) . . . . ?
C22 C23 C24 Fe2 59.1(3) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 Fe2 58.8(3) . . . . ?
C23 C24 C25 C21 -0.7(4) . . . . ?
C25 C21 C22 Fe2 59.1(3) . . . . ?
C25 C21 C22 C23 -0.2(4) . . . . ?
C25 C21 C31 O2 175.0(4) . . . . ?
C25 C21 C31 C32 -4.6(6) . . . . ?
C26 C27 C28 Fe2 -59.9(3) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C27 C26 C30 Fe2 58.8(3) . . . . ?
C27 C26 C30 C29 -0.5(4) . . . . ?
C27 C28 C29 Fe2 -59.0(3) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 Fe2 -59.4(3) . . . . ?
C28 C29 C30 C26 0.1(4) . . . . ?
C30 C26 C27 Fe2 -58.9(3) . . . . ?
C30 C26 C27 C28 0.8(4) . . . . ?
C31 C21 C22 Fe2 -115.2(4) . . . . ?
C31 C21 C22 C23 -174.4(3) . . . . ?
C31 C21 C25 Fe2 114.7(4) . . . . ?
C31 C21 C25 C24 174.6(4) . . . . ?
C34 P2 C36 C37 50.6(4) . . . . ?
C34 P2 C38 C39 -176.9(3) . . . . ?
C36 P2 C34 C35 70.3(4) . . . . ?
C36 P2 C38 C39 -63.8(3) . . . . ?
C38 P2 C34 C35 -178.3(4) . . . . ?
C38 P2 C36 C37 -58.8(4) . . . . ?

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_pbca
_database_code_depnum_ccdc_archive 'CCDC 1824995'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2013-09-09
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H24 Au Fe P'
_chemical_formula_sum            'C18 H24 Au Fe P'
_chemical_formula_weight         524.16
_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'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   13.8716(13)
_cell_length_b                   11.6050(11)
_cell_length_c                   22.120(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3560.9(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.36
_exptl_absorpt_coefficient_mu    9.126
_exptl_absorpt_correction_T_max  0.5938
_exptl_absorpt_correction_T_min  0.4088
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_preparation       'also present plates and needles'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44771
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.84
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker kappa APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_number_gt                4136
_reflns_number_total             4665
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.087
_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     193
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0159
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0095P)²+4.1873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0339
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
C1 C 0.39685(15) 0.40058(18) 0.42239(9) 0.0151(4) Uani 1 1 d . . .
C2 C 0.32581(17) 0.31782(19) 0.40339(9) 0.0185(4) Uani 1 1 d . . .
H2 H 0.2765 0.3306 0.3744 0.022 Uiso 1 1 calc R . .
C3 C 0.34215(18) 0.21382(18) 0.43545(10) 0.0203(5) Uani 1 1 d . . .
H3 H 0.3054 0.1451 0.4317 0.024 Uiso 1 1 calc R . .
C4 C 0.42319(17) 0.23000(19) 0.47423(10) 0.0204(5) Uani 1 1 d . . .
H4 H 0.4501 0.1739 0.5006 0.025 Uiso 1 1 calc R . .
C5 C 0.45674(16) 0.34497(18) 0.46658(9) 0.0164(4) Uani 1 1 d . . .
H5 H 0.5096 0.3791 0.4872 0.020 Uiso 1 1 calc R . .
C6 C 0.26907(16) 0.49003(18) 0.53712(10) 0.0202(5) Uani 1 1 d . . .
H6 H 0.2850 0.5672 0.5269 0.024 Uiso 1 1 calc R . .
C7 C 0.19005(17) 0.42646(19) 0.51410(10) 0.0215(5) Uani 1 1 d . . .
H7 H 0.1440 0.4531 0.4855 0.026 Uiso 1 1 calc R . .
C8 C 0.19188(16) 0.31571(19) 0.54136(11) 0.0221(5) Uani 1 1 d . . .
H8 H 0.1470 0.2553 0.5345 0.026 Uiso 1 1 calc R . .
C9 C 0.27213(17) 0.3113(2) 0.58051(10) 0.0221(5) Uani 1 1 d . . .
H9 H 0.2907 0.2471 0.6045 0.027 Uiso 1 1 calc R . .
C10 C 0.32025(17) 0.41902(19) 0.57790(9) 0.0201(5) Uani 1 1 d . . .
H10 H 0.3767 0.4397 0.5996 0.024 Uiso 1 1 calc R . .
C11 C 0.40333(15) 0.51755(19) 0.40213(9) 0.0160(4) Uani 1 1 d . . .
C12 C 0.40887(16) 0.61484(19) 0.38324(10) 0.0178(4) Uani 1 1 d . . .
C13 C 0.51612(18) 1.0408(2) 0.32469(12) 0.0274(5) Uani 1 1 d . . .
H13A H 0.5226 1.1068 0.2966 0.033 Uiso 1 1 calc R . .
H13B H 0.4945 1.0712 0.3643 0.033 Uiso 1 1 calc R . .
C14 C 0.6133(2) 0.9836(3) 0.33230(13) 0.0384(7) Uani 1 1 d . . .
H14A H 0.6342 0.9515 0.2935 0.058 Uiso 1 1 calc R . .
H14B H 0.6083 0.9216 0.3622 0.058 Uiso 1 1 calc R . .
H14C H 0.6605 1.0407 0.3462 0.058 Uiso 1 1 calc R . .
C15 C 0.45791(17) 0.92203(19) 0.21638(9) 0.0197(5) Uani 1 1 d . . .
H15A H 0.4642 0.9986 0.1970 0.024 Uiso 1 1 calc R . .
H15B H 0.5216 0.8836 0.2142 0.024 Uiso 1 1 calc R . .
C16 C 0.38515(18) 0.8510(2) 0.18113(10) 0.0224(5) Uani 1 1 d . . .
H16A H 0.4095 0.8375 0.1401 0.034 Uiso 1 1 calc R . .
H16B H 0.3238 0.8928 0.1790 0.034 Uiso 1 1 calc R . .
H16C H 0.3752 0.7770 0.2015 0.034 Uiso 1 1 calc R . .
C17 C 0.31378(17) 1.0230(2) 0.29560(10) 0.0221(5) Uani 1 1 d . . .
H17A H 0.2628 0.9740 0.2778 0.027 Uiso 1 1 calc R . .
H17B H 0.2955 1.0385 0.3381 0.027 Uiso 1 1 calc R . .
C18 C 0.3152(2) 1.1376(2) 0.26153(11) 0.0329(6) Uani 1 1 d . . .
H18A H 0.3297 1.1235 0.2188 0.049 Uiso 1 1 calc R . .
H18B H 0.3648 1.1878 0.2789 0.049 Uiso 1 1 calc R . .
H18C H 0.2521 1.1749 0.2651 0.049 Uiso 1 1 calc R . .
P1 P 0.42570(4) 0.94201(5) 0.29558(2) 0.01541(11) Uani 1 1 d . . .
Fe2 Fe 0.31728(2) 0.34535(2) 0.494647(13) 0.01223(6) Uani 1 1 d . . .
Au1 Au 0.417235(6) 0.770167(7) 0.344918(3) 0.01540(3) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.439(3) . ?
C1 C5 1.436(3) . ?
C1 C11 1.432(3) . ?
C1 Fe2 2.046(2) . ?
C2 C3 1.418(3) . ?
C2 Fe2 2.047(2) . ?
C3 C4 1.427(3) . ?
C3 Fe2 2.040(2) . ?
C4 C5 1.423(3) . ?
C4 Fe2 2.038(2) . ?
C5 Fe2 2.032(2) . ?
C6 C7 1.416(3) . ?
C6 C10 1.413(3) . ?
C6 Fe2 2.037(2) . ?
C7 C8 1.420(3) . ?
C7 Fe2 2.046(2) . ?
C8 C9 1.411(3) . ?
C8 Fe2 2.052(2) . ?
C9 C10 1.419(3) . ?
C9 Fe2 2.039(2) . ?
C10 Fe2 2.031(2) . ?
C11 C12 1.206(3) . ?
C12 Au1 1.995(2) . ?
C13 C14 1.513(4) . ?
C13 P1 1.817(2) . ?
C15 C16 1.518(3) . ?
C15 P1 1.823(2) . ?
C17 C18 1.528(3) . ?
C17 P1 1.815(2) . ?
P1 Au1 2.2764(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Fe2 69.48(12) . . ?
C5 C1 C2 107.16(18) . . ?
C5 C1 Fe2 68.86(12) . . ?
C11 C1 C2 125.75(19) . . ?
C11 C1 C5 127.1(2) . . ?
C11 C1 Fe2 125.12(15) . . ?
C1 C2 Fe2 69.36(11) . . ?
C3 C2 C1 108.22(19) . . ?
C3 C2 Fe2 69.45(12) . . ?
C2 C3 C4 108.34(19) . . ?
C2 C3 Fe2 69.95(12) . . ?
C4 C3 Fe2 69.44(12) . . ?
C3 C4 Fe2 69.61(12) . . ?
C5 C4 C3 108.03(19) . . ?
C5 C4 Fe2 69.29(12) . . ?
C1 C5 Fe2 69.90(12) . . ?
C4 C5 C1 108.25(19) . . ?
C4 C5 Fe2 69.78(13) . . ?
C7 C6 Fe2 70.05(12) . . ?
C10 C6 C7 108.3(2) . . ?
C10 C6 Fe2 69.44(12) . . ?
C6 C7 C8 107.8(2) . . ?
C6 C7 Fe2 69.37(13) . . ?
C8 C7 Fe2 69.97(13) . . ?
C7 C8 Fe2 69.49(13) . . ?
C9 C8 C7 107.9(2) . . ?
C9 C8 Fe2 69.30(13) . . ?
C8 C9 C10 108.3(2) . . ?
C8 C9 Fe2 70.34(13) . . ?
C10 C9 Fe2 69.30(12) . . ?
C6 C10 C9 107.7(2) . . ?
C6 C10 Fe2 69.91(12) . . ?
C9 C10 Fe2 69.89(13) . . ?
C12 C11 C1 178.0(2) . . ?
C11 C12 Au1 175.12(19) . . ?
C14 C13 P1 112.19(18) . . ?
C16 C15 P1 113.55(16) . . ?
C18 C17 P1 116.06(18) . . ?
C13 P1 C15 104.58(11) . . ?
C13 P1 Au1 114.74(8) . . ?
C15 P1 Au1 111.23(8) . . ?
C17 P1 C13 105.26(12) . . ?
C17 P1 C15 106.01(10) . . ?
C17 P1 Au1 114.18(8) . . ?
C1 Fe2 C2 41.16(8) . . ?
C1 Fe2 C7 119.06(9) . . ?
C1 Fe2 C8 154.60(9) . . ?
C2 Fe2 C8 121.29(10) . . ?
C3 Fe2 C1 69.00(9) . . ?
C3 Fe2 C2 40.60(9) . . ?
C3 Fe2 C7 128.68(10) . . ?
C3 Fe2 C8 109.94(9) . . ?
C4 Fe2 C1 69.13(9) . . ?
C4 Fe2 C2 68.74(9) . . ?
C4 Fe2 C3 40.95(9) . . ?
C4 Fe2 C7 166.06(9) . . ?
C4 Fe2 C8 127.76(9) . . ?
C4 Fe2 C9 107.48(9) . . ?
C5 Fe2 C1 41.24(8) . . ?
C5 Fe2 C2 69.10(9) . . ?
C5 Fe2 C3 68.98(9) . . ?
C5 Fe2 C4 40.94(9) . . ?
C5 Fe2 C6 117.09(9) . . ?
C5 Fe2 C7 152.45(9) . . ?
C5 Fe2 C8 163.85(9) . . ?
C5 Fe2 C9 125.22(9) . . ?
C6 Fe2 C1 106.22(9) . . ?
C6 Fe2 C2 127.04(9) . . ?
C6 Fe2 C3 165.50(9) . . ?
C6 Fe2 C4 151.67(10) . . ?
C6 Fe2 C7 40.59(9) . . ?
C6 Fe2 C8 68.14(9) . . ?
C6 Fe2 C9 68.25(9) . . ?
C7 Fe2 C2 109.21(9) . . ?
C7 Fe2 C8 40.54(9) . . ?
C9 Fe2 C1 162.67(9) . . ?
C9 Fe2 C2 154.98(10) . . ?
C9 Fe2 C3 120.31(9) . . ?
C9 Fe2 C7 68.19(9) . . ?
C9 Fe2 C8 40.36(10) . . ?
C10 Fe2 C1 124.45(9) . . ?
C10 Fe2 C2 163.48(9) . . ?
C10 Fe2 C3 153.31(9) . . ?
C10 Fe2 C4 117.57(9) . . ?
C10 Fe2 C5 104.99(9) . . ?
C10 Fe2 C6 40.65(9) . . ?
C10 Fe2 C7 68.48(9) . . ?
C10 Fe2 C8 68.36(10) . . ?
C10 Fe2 C9 40.81(9) . . ?
C12 Au1 P1 176.48(6) . . ?

####################################################################### 
# 
# 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_2016_02_17_am_dpaum2_0m
_database_code_depnum_ccdc_archive 'CCDC 1824994'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2016-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H24 Au P'
_chemical_formula_sum            'C24 H24 Au P'
_chemical_formula_weight         540.37
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.426(2)
_cell_length_b                   9.0304(8)
_cell_length_c                   19.1951(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.254(2)
_cell_angle_gamma                90
_cell_volume                     3836.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.27
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.757
_exptl_absorpt_correction_T_max  0.6988
_exptl_absorpt_correction_T_min  0.2697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0538 before and 0.0407 after correction.
The Ratio of minimum to maximum transmission is 0.3859.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51290
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.840
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                5329
_reflns_number_total             5588
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0131
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0056P)²+9.9419P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0304
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.1, Nqual =  -1, Ralpha = 0.029
;
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 0.01864(2) 0.37407(2) 0.17327(2) 0.01038(2) Uani 1 1 d . . . . .
C1 C 0.15784(7) 0.71021(17) 0.28778(8) 0.0113(3) Uani 1 1 d . . . . .
C2 C 0.15412(7) 0.73767(17) 0.35968(8) 0.0099(3) Uani 1 1 d . . . . .
C3 C 0.11006(7) 0.66562(18) 0.39483(9) 0.0128(3) Uani 1 1 d . . . . .
H3 H 0.0826 0.5970 0.3695 0.015 Uiso 1 1 calc R . . . .
C4 C 0.10711(7) 0.69436(18) 0.46382(9) 0.0136(3) Uani 1 1 d . . . . .
H4 H 0.0781 0.6435 0.4859 0.016 Uiso 1 1 calc R . . . .
C5 C 0.14661(7) 0.79937(17) 0.50402(9) 0.0117(3) Uani 1 1 d . . . . .
C6 C 0.14346(8) 0.83110(19) 0.57467(9) 0.0159(3) Uani 1 1 d . . . . .
H6 H 0.1150 0.7805 0.5978 0.019 Uiso 1 1 calc R . . . .
C7 C 0.18174(8) 0.9363(2) 0.61148(9) 0.0176(3) Uani 1 1 d . . . . .
H7 H 0.1792 0.9568 0.6595 0.021 Uiso 1 1 calc R . . . .
C8 C 0.22347(8) 1.0114(2) 0.57848(9) 0.0157(3) Uani 1 1 d . . . . .
H8 H 0.2487 1.0843 0.6039 0.019 Uiso 1 1 calc R . . . .
C9 C 0.22890(7) 0.98095(17) 0.50815(9) 0.0117(3) Uani 1 1 d . . . . .
C10 C 0.27278(7) 1.05328(18) 0.47297(9) 0.0137(3) Uani 1 1 d . . . . .
H10 H 0.2983 1.1268 0.4974 0.016 Uiso 1 1 calc R . . . .
C11 C 0.27851(7) 1.01880(18) 0.40575(9) 0.0126(3) Uani 1 1 d . . . . .
H11 H 0.3090 1.0659 0.3846 0.015 Uiso 1 1 calc R . . . .
C12 C 0.23943(7) 0.91252(17) 0.36571(8) 0.0104(3) Uani 1 1 d . . . . .
C13 C 0.24314(7) 0.87979(19) 0.29511(9) 0.0134(3) Uani 1 1 d . . . . .
H13 H 0.2736 0.9249 0.2732 0.016 Uiso 1 1 calc R . . . .
C14 C 0.20268(7) 0.78208(18) 0.25722(9) 0.0130(3) Uani 1 1 d . . . . .
H14 H 0.2054 0.7632 0.2091 0.016 Uiso 1 1 calc R . . . .
C15 C 0.19461(7) 0.84056(16) 0.39828(8) 0.0093(3) Uani 1 1 d . . . . .
C16 C 0.19005(7) 0.87341(17) 0.47017(8) 0.0104(3) Uani 1 1 d . . . . .
C17 C 0.11592(7) 0.61013(18) 0.24721(9) 0.0132(3) Uani 1 1 d . . . . .
C18 C 0.07918(8) 0.52547(18) 0.21586(9) 0.0137(3) Uani 1 1 d . . . . .
C19 C -0.04418(8) 0.17887(19) 0.02628(9) 0.0150(3) Uani 1 1 d . . . . .
H19A H -0.0034 0.1457 0.0198 0.018 Uiso 1 1 calc R . . . .
H19B H -0.0733 0.1014 0.0065 0.018 Uiso 1 1 calc R . . . .
C20 C -0.05927(9) 0.3227(2) -0.01484(10) 0.0192(3) Uani 1 1 d . . . . .
H20A H -0.0549 0.3076 -0.0643 0.029 Uiso 1 1 calc GR . . . .
H20B H -0.0316 0.4011 0.0056 0.029 Uiso 1 1 calc GR . . . .
H20C H -0.1010 0.3517 -0.0122 0.029 Uiso 1 1 calc GR . . . .
C21 C -0.12611(7) 0.22986(19) 0.12449(9) 0.0153(3) Uani 1 1 d . . . . .
H21A H -0.1358 0.3347 0.1124 0.018 Uiso 1 1 calc R . . . .
H21B H -0.1508 0.1675 0.0884 0.018 Uiso 1 1 calc R . . . .
C22 C -0.14408(8) 0.1964(2) 0.19626(10) 0.0202(3) Uani 1 1 d . . . . .
H22A H -0.1867 0.2215 0.1952 0.030 Uiso 1 1 calc GR . . . .
H22B H -0.1191 0.2553 0.2327 0.030 Uiso 1 1 calc GR . . . .
H22C H -0.1379 0.0909 0.2070 0.030 Uiso 1 1 calc GR . . . .
C23 C -0.03213(8) 0.01009(18) 0.15408(9) 0.0149(3) Uani 1 1 d . . . . .
H23A H -0.0410 0.0057 0.2029 0.018 Uiso 1 1 calc R . . . .
H23B H -0.0603 -0.0583 0.1249 0.018 Uiso 1 1 calc R . . . .
C24 C 0.03248(9) -0.0435(2) 0.15409(10) 0.0195(3) Uani 1 1 d . . . . .
H24A H 0.0407 -0.0472 0.1055 0.029 Uiso 1 1 calc GR . . . .
H24B H 0.0374 -0.1426 0.1750 0.029 Uiso 1 1 calc GR . . . .
H24C H 0.0608 0.0249 0.1818 0.029 Uiso 1 1 calc GR . . . .
P1 P -0.04628(2) 0.19770(5) 0.12057(2) 0.01088(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 3.1888(3) 2 ?
Au1 C18 2.0059(17) . ?
Au1 P1 2.2817(4) . ?
C1 C2 1.418(2) . ?
C1 C14 1.402(2) . ?
C1 C17 1.439(2) . ?
C2 C3 1.438(2) . ?
C2 C15 1.421(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.435(2) . ?
C5 C6 1.399(2) . ?
C5 C16 1.422(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(2) . ?
C9 C10 1.437(2) . ?
C9 C16 1.425(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.353(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.436(2) . ?
C12 C13 1.402(2) . ?
C12 C15 1.423(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.431(2) . ?
C17 C18 1.211(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.529(2) . ?
C19 P1 1.8260(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.527(3) . ?
C21 P1 1.8272(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.528(2) . ?
C23 P1 1.8218(17) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 Au1 Au1 83.36(5) . 2 ?
C18 Au1 P1 176.61(5) . . ?
P1 Au1 Au1 99.563(11) . 2 ?
C2 C1 C17 120.06(14) . . ?
C14 C1 C2 119.00(14) . . ?
C14 C1 C17 120.94(15) . . ?
C1 C2 C3 122.00(14) . . ?
C1 C2 C15 119.27(14) . . ?
C15 C2 C3 118.73(14) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.96(15) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.78(15) . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 122.25(15) . . ?
C6 C5 C16 119.46(15) . . ?
C16 C5 C4 118.30(14) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.52(16) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.45(16) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.87(16) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 122.38(15) . . ?
C8 C9 C16 119.07(15) . . ?
C16 C9 C10 118.55(15) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.38(15) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.37(15) . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 122.13(14) . . ?
C13 C12 C15 118.95(14) . . ?
C15 C12 C11 118.90(14) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.40(15) . . ?
C14 C13 H13 119.8 . . ?
C1 C14 H14 119.1 . . ?
C13 C14 C1 121.90(15) . . ?
C13 C14 H14 119.1 . . ?
C2 C15 C12 120.44(14) . . ?
C2 C15 C16 119.95(14) . . ?
C12 C15 C16 119.60(14) . . ?
C5 C16 C9 119.61(15) . . ?
C5 C16 C15 120.24(14) . . ?
C9 C16 C15 120.15(14) . . ?
C18 C17 C1 176.82(18) . . ?
C17 C18 Au1 174.14(15) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C20 C19 P1 113.18(12) . . ?
P1 C19 H19A 108.9 . . ?
P1 C19 H19B 108.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C22 C21 P1 114.11(12) . . ?
P1 C21 H21A 108.7 . . ?
P1 C21 H21B 108.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C24 C23 P1 113.95(12) . . ?
P1 C23 H23A 108.8 . . ?
P1 C23 H23B 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 P1 Au1 112.84(6) . . ?
C19 P1 C21 103.72(8) . . ?
C21 P1 Au1 115.49(6) . . ?
C23 P1 Au1 115.47(6) . . ?
C23 P1 C19 103.45(8) . . ?
C23 P1 C21 104.45(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -179.62(15) . . . . ?
C1 C2 C15 C12 -1.6(2) . . . . ?
C1 C2 C15 C16 177.80(14) . . . . ?
C2 C1 C14 C13 -0.4(2) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
C2 C15 C16 C5 2.4(2) . . . . ?
C2 C15 C16 C9 -177.41(14) . . . . ?
C3 C2 C15 C12 179.07(14) . . . . ?
C3 C2 C15 C16 -1.6(2) . . . . ?
C3 C4 C5 C6 179.18(16) . . . . ?
C3 C4 C5 C16 -0.5(2) . . . . ?
C4 C5 C6 C7 -178.54(16) . . . . ?
C4 C5 C16 C9 178.45(14) . . . . ?
C4 C5 C16 C15 -1.3(2) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C5 C16 C9 -1.3(2) . . . . ?
C6 C5 C16 C15 178.95(15) . . . . ?
C6 C7 C8 C9 -1.3(3) . . . . ?
C7 C8 C9 C10 -178.12(16) . . . . ?
C7 C8 C9 C16 1.2(3) . . . . ?
C8 C9 C10 C11 177.88(16) . . . . ?
C8 C9 C16 C5 0.1(2) . . . . ?
C8 C9 C16 C15 179.88(15) . . . . ?
C9 C10 C11 C12 2.4(3) . . . . ?
C10 C9 C16 C5 179.45(14) . . . . ?
C10 C9 C16 C15 -0.8(2) . . . . ?
C10 C11 C12 C13 177.41(16) . . . . ?
C10 C11 C12 C15 -1.2(2) . . . . ?
C11 C12 C13 C14 -176.78(16) . . . . ?
C11 C12 C15 C2 178.34(14) . . . . ?
C11 C12 C15 C16 -1.0(2) . . . . ?
C12 C13 C14 C1 -1.5(3) . . . . ?
C12 C15 C16 C5 -178.26(14) . . . . ?
C12 C15 C16 C9 2.0(2) . . . . ?
C13 C12 C15 C2 -0.3(2) . . . . ?
C13 C12 C15 C16 -179.66(15) . . . . ?
C14 C1 C2 C3 -178.74(15) . . . . ?
C14 C1 C2 C15 1.9(2) . . . . ?
C15 C2 C3 C4 -0.3(2) . . . . ?
C15 C12 C13 C14 1.8(2) . . . . ?
C16 C5 C6 C7 1.2(2) . . . . ?
C16 C9 C10 C11 -1.4(2) . . . . ?
C17 C1 C2 C3 1.4(2) . . . . ?
C17 C1 C2 C15 -177.94(14) . . . . ?
C17 C1 C14 C13 179.43(16) . . . . ?
C20 C19 P1 Au1 -58.35(14) . . . . ?
C20 C19 P1 C21 67.35(14) . . . . ?
C20 C19 P1 C23 176.16(13) . . . . ?
C22 C21 P1 Au1 -76.28(13) . . . . ?
C22 C21 P1 C19 159.72(13) . . . . ?
C22 C21 P1 C23 51.66(14) . . . . ?
C24 C23 P1 Au1 -53.46(14) . . . . ?
C24 C23 P1 C19 70.32(14) . . . . ?
C24 C23 P1 C21 178.59(12) . . . . ?

_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_exp_777
_database_code_depnum_ccdc_archive 'CCDC 1824996'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2018-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:44:14 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H24 Au O P'
_chemical_formula_sum            'C25 H24 Au O P'
_chemical_formula_weight         568.38
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.69972(11)
_cell_length_b                   8.58706(6)
_cell_length_c                   18.66191(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.1539(9)
_cell_angle_gamma                90
_cell_volume                     2097.73(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36353
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.3240
_cell_measurement_theta_min      2.2940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68786
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.282
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0026
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  -5.00   1.00    5.00    --   18.00 129.00 106.97   37
  2  ω     18.00 108.00   1.00   20.00    --   38.74  57.00  90.00   90
  3  ω    -31.00  69.00   1.00   20.00    --   38.74 -77.00  90.00  100
  4  ω    -20.00  81.00   1.00   20.00    --   38.74 -99.00 -30.00  101
  5  ω      2.00  33.00   1.00   20.00    --   38.74  88.00 -91.91   31
  6  ω      1.00  29.00   1.00   20.00    --   38.74  91.00-142.03   28
  7  ω      4.00  35.00   1.00   20.00    --   38.74  86.00 -46.29   31
  8  ω     13.00 111.00   1.00   20.00    --   38.74  37.00  60.00   98
  9  ω     13.00 111.00   1.00   20.00    --   38.74  37.00-120.00   98
 10  ω     49.00 110.00   1.00   20.00    --   38.74 160.00   0.00   61
 11  ω     13.00 111.00   1.00   20.00    --   38.74  37.00 -30.00   98
 12  ω    -20.00  81.00   1.00   20.00    --   38.74 -99.00  30.00  101
 13  ω    -20.00  81.00   1.00   20.00    --   38.74 -99.00-150.00  101
 14  ω      2.00  33.00   1.00   20.00    --   38.74  89.00  24.34   31
 15  ω      9.00 109.00   1.00   20.00    --   38.74  77.00 120.00  100
 16  ω     49.00 110.00   1.00   20.00    --   38.74 160.00-120.00   61
 17  ω      0.00  28.00   1.00   20.00    --   38.74  92.00 170.40   28
 18  ω    -47.00  -2.00   1.00    5.00    --   10.00 125.00 -41.47   45
 19  ω    -35.00  -6.00   1.00   20.00    --   26.00 130.00  48.71   29
 20  ω     18.00 108.00   1.00   20.00    --   38.74  57.00   0.00   90
 21  ω     49.00 110.00   1.00   20.00    --   38.74 160.00 -30.00   61
 22  ω     49.00 110.00   1.00   20.00    --   38.74 160.00 150.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0329681000
_diffrn_orient_matrix_UB_12      0.0353291000
_diffrn_orient_matrix_UB_13      -0.0182807000
_diffrn_orient_matrix_UB_21      -0.0099790000
_diffrn_orient_matrix_UB_22      -0.0614004000
_diffrn_orient_matrix_UB_23      -0.0265941000
_diffrn_orient_matrix_UB_31      -0.0418195000
_diffrn_orient_matrix_UB_32      0.0424620000
_diffrn_orient_matrix_UB_33      -0.0232744000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71072
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5498
_reflns_number_total             6126
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_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       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.404
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0221P)²+2.6895P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0499
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38510(2) 0.31110(2) 0.22021(2) 0.01680(3) Uani 1 1 d . . . . .
C1 C 0.18246(16) 0.4272(3) 0.43049(12) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.15695(16) 0.4321(3) 0.49874(12) 0.0129(4) Uani 1 1 d . . . . .
C3 C 0.15781(18) 0.2984(3) 0.54554(13) 0.0147(4) Uani 1 1 d . . . . .
H3 H 0.1737 0.2012 0.5300 0.018 Uiso 1 1 calc R . . . .
C4 C 0.13602(18) 0.3105(3) 0.61159(13) 0.0157(4) Uani 1 1 d . . . . .
H4 H 0.1390 0.2218 0.6407 0.019 Uiso 1 1 calc R . . . .
C5 C 0.10845(17) 0.4561(3) 0.63787(13) 0.0151(4) Uani 1 1 d . . . . .
C6 C 0.08438(18) 0.4690(3) 0.70551(14) 0.0192(5) Uani 1 1 d . . . . .
H6 H 0.0858 0.3810 0.7348 0.023 Uiso 1 1 calc R . . . .
C7 C 0.05849(19) 0.6121(3) 0.72901(14) 0.0223(5) Uani 1 1 d . . . . .
H7 H 0.0412 0.6191 0.7735 0.027 Uiso 1 1 calc R . . . .
C8 C 0.05824(19) 0.7448(3) 0.68671(15) 0.0210(5) Uani 1 1 d . . . . .
H8 H 0.0414 0.8403 0.7034 0.025 Uiso 1 1 calc R . . . .
C9 C 0.08285(17) 0.7373(3) 0.61945(14) 0.0170(4) Uani 1 1 d . . . . .
C10 C 0.08548(19) 0.8735(3) 0.57519(15) 0.0215(5) Uani 1 1 d . . . . .
H10 H 0.0687 0.9698 0.5910 0.026 Uiso 1 1 calc R . . . .
C11 C 0.11170(19) 0.8645(3) 0.51149(15) 0.0200(5) Uani 1 1 d . . . . .
H11 H 0.1136 0.9548 0.4845 0.024 Uiso 1 1 calc R . . . .
C12 C 0.13687(17) 0.7182(3) 0.48426(14) 0.0159(4) Uani 1 1 d . . . . .
C13 C 0.16527(19) 0.7087(3) 0.41819(14) 0.0181(5) Uani 1 1 d . . . . .
H13 H 0.1692 0.7989 0.3916 0.022 Uiso 1 1 calc R . . . .
C14 C 0.18740(18) 0.5664(3) 0.39231(13) 0.0174(4) Uani 1 1 d . . . . .
H14 H 0.2061 0.5627 0.3483 0.021 Uiso 1 1 calc R . . . .
C15 C 0.13366(16) 0.5796(3) 0.52545(12) 0.0129(4) Uani 1 1 d . . . . .
C16 C 0.10771(16) 0.5906(3) 0.59365(12) 0.0135(4) Uani 1 1 d . . . . .
C17 C 0.20558(18) 0.2801(3) 0.39635(13) 0.0168(4) Uani 1 1 d . . . . .
C18 C 0.25985(19) 0.2958(3) 0.34079(14) 0.0191(5) Uani 1 1 d . . . . .
C19 C 0.3066(2) 0.3039(3) 0.29513(15) 0.0217(5) Uani 1 1 d . . . . .
C20 C 0.4865(2) 0.5208(3) 0.10392(15) 0.0222(5) Uani 1 1 d . . . . .
H20A H 0.5196 0.5882 0.1457 0.027 Uiso 1 1 calc R . . . .
H20B H 0.5278 0.5203 0.0697 0.027 Uiso 1 1 calc R . . . .
C21 C 0.3807(2) 0.5866(3) 0.06332(17) 0.0281(6) Uani 1 1 d . . . . .
H21A H 0.3493 0.5241 0.0200 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.3875 0.6918 0.0480 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.3389 0.5853 0.0966 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.4351(2) 0.2050(3) 0.05445(14) 0.0209(5) Uani 1 1 d . . . . .
H22A H 0.3689 0.2435 0.0248 0.025 Uiso 1 1 calc R . . . .
H22B H 0.4820 0.2167 0.0247 0.025 Uiso 1 1 calc R . . . .
C23 C 0.4255(2) 0.0319(3) 0.07063(16) 0.0267(6) Uani 1 1 d . . . . .
H23A H 0.3972 -0.0229 0.0243 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.3816 0.0195 0.1019 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.4919 -0.0096 0.0959 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.61207(19) 0.2653(3) 0.18057(16) 0.0249(5) Uani 1 1 d . . . . .
H24A H 0.6150 0.1531 0.1868 0.030 Uiso 1 1 calc R . . . .
H24B H 0.6513 0.2924 0.1468 0.030 Uiso 1 1 calc R . . . .
C25 C 0.6605(2) 0.3419(4) 0.25636(18) 0.0349(7) Uani 1 1 d . . . . .
H25A H 0.6648 0.4523 0.2497 0.052 Uiso 1 1 calc GR . . . .
H25B H 0.7279 0.3004 0.2781 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.6195 0.3213 0.2890 0.052 Uiso 1 1 calc GR . . . .
O1 O 0.18247(16) 0.1498(2) 0.41311(11) 0.0248(4) Uani 1 1 d . . . . .
P1 P 0.48015(5) 0.32362(7) 0.13870(3) 0.01573(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C19 2.000(3) . ?
Au1 P1 2.2781(6) . ?
C1 C2 1.417(3) . ?
C1 C14 1.403(3) . ?
C1 C17 1.491(3) . ?
C2 C3 1.440(3) . ?
C2 C15 1.431(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.355(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.433(3) . ?
C5 C6 1.400(3) . ?
C5 C16 1.418(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(4) . ?
C9 C10 1.438(4) . ?
C9 C16 1.426(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.342(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.435(3) . ?
C12 C13 1.400(4) . ?
C12 C15 1.424(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.422(3) . ?
C17 C18 1.449(3) . ?
C17 O1 1.228(3) . ?
C18 C19 1.210(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.532(4) . ?
C20 P1 1.825(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.530(4) . ?
C22 P1 1.821(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.523(4) . ?
C24 P1 1.815(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Au1 P1 177.58(7) . . ?
C2 C1 C17 123.3(2) . . ?
C14 C1 C2 119.5(2) . . ?
C14 C1 C17 117.2(2) . . ?
C1 C2 C3 124.1(2) . . ?
C1 C2 C15 118.6(2) . . ?
C15 C2 C3 117.2(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 C16 119.8(2) . . ?
C16 C5 C4 117.9(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 122.2(2) . . ?
C8 C9 C16 119.4(2) . . ?
C16 C9 C10 118.4(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(2) . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 C15 119.2(2) . . ?
C15 C12 C11 119.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C1 C14 H14 119.1 . . ?
C13 C14 C1 121.9(2) . . ?
C13 C14 H14 119.1 . . ?
C12 C15 C2 120.4(2) . . ?
C16 C15 C2 120.7(2) . . ?
C16 C15 C12 118.9(2) . . ?
C5 C16 C9 119.0(2) . . ?
C5 C16 C15 120.4(2) . . ?
C15 C16 C9 120.6(2) . . ?
C18 C17 C1 116.5(2) . . ?
O1 C17 C1 124.1(2) . . ?
O1 C17 C18 119.5(2) . . ?
C19 C18 C17 177.8(3) . . ?
C18 C19 Au1 178.4(2) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C21 C20 P1 112.39(18) . . ?
P1 C20 H20A 109.1 . . ?
P1 C20 H20B 109.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C23 C22 P1 113.56(19) . . ?
P1 C22 H22A 108.9 . . ?
P1 C22 H22B 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C25 C24 P1 112.7(2) . . ?
P1 C24 H24A 109.0 . . ?
P1 C24 H24B 109.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 P1 Au1 112.20(9) . . ?
C22 P1 Au1 115.80(9) . . ?
C22 P1 C20 104.56(12) . . ?
C24 P1 Au1 113.09(10) . . ?
C24 P1 C20 105.28(13) . . ?
C24 P1 C22 104.96(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 177.8(2) . . . . ?
C1 C2 C15 C12 -0.4(3) . . . . ?
C1 C2 C15 C16 -179.95(19) . . . . ?
C2 C1 C14 C13 -1.9(3) . . . . ?
C2 C1 C17 C18 -161.6(2) . . . . ?
C2 C1 C17 O1 17.6(4) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C2 C15 C16 C5 2.5(3) . . . . ?
C2 C15 C16 C9 -178.9(2) . . . . ?
C3 C2 C15 C12 176.5(2) . . . . ?
C3 C2 C15 C16 -3.0(3) . . . . ?
C3 C4 C5 C6 179.0(2) . . . . ?
C3 C4 C5 C16 -2.1(3) . . . . ?
C4 C5 C6 C7 179.8(2) . . . . ?
C4 C5 C16 C9 -178.6(2) . . . . ?
C4 C5 C16 C15 0.0(3) . . . . ?
C5 C6 C7 C8 -1.4(4) . . . . ?
C6 C5 C16 C9 0.4(3) . . . . ?
C6 C5 C16 C15 178.9(2) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C7 C8 C9 C10 -178.6(2) . . . . ?
C7 C8 C9 C16 0.6(3) . . . . ?
C8 C9 C10 C11 178.4(2) . . . . ?
C8 C9 C16 C5 -1.1(3) . . . . ?
C8 C9 C16 C15 -179.6(2) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C9 C16 C5 178.1(2) . . . . ?
C10 C9 C16 C15 -0.5(3) . . . . ?
C10 C11 C12 C13 -179.3(2) . . . . ?
C10 C11 C12 C15 0.2(3) . . . . ?
C11 C12 C13 C14 -178.8(2) . . . . ?
C11 C12 C15 C2 179.0(2) . . . . ?
C11 C12 C15 C16 -1.4(3) . . . . ?
C12 C13 C14 C1 0.0(4) . . . . ?
C12 C15 C16 C5 -177.0(2) . . . . ?
C12 C15 C16 C9 1.5(3) . . . . ?
C13 C12 C15 C2 -1.4(3) . . . . ?
C13 C12 C15 C16 178.2(2) . . . . ?
C14 C1 C2 C3 -174.7(2) . . . . ?
C14 C1 C2 C15 2.0(3) . . . . ?
C14 C1 C17 C18 17.9(3) . . . . ?
C14 C1 C17 O1 -162.8(2) . . . . ?
C15 C2 C3 C4 1.0(3) . . . . ?
C15 C12 C13 C14 1.6(3) . . . . ?
C16 C5 C6 C7 0.9(3) . . . . ?
C16 C9 C10 C11 -0.7(4) . . . . ?
C17 C1 C2 C3 4.8(3) . . . . ?
C17 C1 C2 C15 -178.5(2) . . . . ?
C17 C1 C14 C13 178.6(2) . . . . ?
C21 C20 P1 Au1 -59.1(2) . . . . ?
C21 C20 P1 C22 67.2(2) . . . . ?
C21 C20 P1 C24 177.5(2) . . . . ?
C23 C22 P1 Au1 -56.9(2) . . . . ?
C23 C22 P1 C20 179.11(19) . . . . ?
C23 C22 P1 C24 68.5(2) . . . . ?
C25 C24 P1 Au1 -47.5(2) . . . . ?
C25 C24 P1 C20 75.3(2) . . . . ?
C25 C24 P1 C22 -174.7(2) . . . . ?

_olex2_date_sample_data_collection 2017-10-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.087
_oxdiff_exptl_absorpt_empirical_full_min 0.713

# start Validation Reply Form
_vrf_PLAT094_exp_777             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.37 Report
RESPONSE: This is caused by a maximum of 2.11 eA-3, localised 0.75A from Au1.
This maximum may be a manifestation of aspherical electron density distribution around the Au.
;
_vrf_PLAT971_exp_777             
;
PROBLEM: Check Calcd Resid. Dens.  0.75A   From Au1             2.11 eA-3  
RESPONSE: This maximum may be a manifestation of aspherical electron density distribution around the Au.
;
# end Validation Reply Form


####################################################################### 
# 
# 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_pircoccaupet3_2
_database_code_depnum_ccdc_archive 'CCDC 1824998'
_audit_update_record             
;
2018-02-21 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2017-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:44:14 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C100 H96 Au4 O4 P4)'
_chemical_formula_sum            'C50 H48 Au2 O2 P2'
_chemical_formula_weight         1136.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H24 O P Au'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.97212(8)
_cell_length_b                   13.96926(13)
_cell_length_c                   32.1775(2)
_cell_angle_alpha                86.4576(6)
_cell_angle_beta                 81.5703(6)
_cell_angle_gamma                69.9495(8)
_cell_volume                     4164.94(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    82395
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      47.7780
_cell_measurement_theta_min      1.9900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.154
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -19 -3 0.0598
0 6 -42 0.0706
-8 -1 32 0.0928
0 -11 35 0.0450
-12 -1 14 0.0946
4 2 45 0.0610
10 -5 25 0.0661
-6 -2 -43 0.0525
-6 -19 5 0.0521
-10 -10 -33 0.0708
-3 -14 -34 0.0765
-11 5 2 0.0990
-13 -4 -22 0.0587
9 18 2 0.0525
7 19 4 0.0473
-3 -5 -45 0.0617
6 -14 -9 0.1053
14 7 -5 0.0927
-3 -19 -6 0.0632
-4 -19 8 0.0508

_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.109
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.9984 -19.0120 -2.9925 -0.9830 -0.0805 -0.1552
-0.0041 6.0070 -42.0153 0.2273 0.9668 -0.0579
-8.0117 -1.0216 32.0230 -0.2892 -0.6116 0.7241
0.0078 -11.0048 35.0121 -0.4198 -0.8773 -0.1686
-12.0177 -1.0260 14.0215 -0.4170 -0.1868 0.8819
4.0043 1.9990 45.0120 0.2067 -0.9764 0.0911
10.0187 -4.9843 24.9954 0.1262 -0.6955 -0.7059
-6.0074 -2.0033 -43.0085 -0.2698 0.9544 0.0597
-5.9954 -19.0096 5.0078 -0.9191 -0.2716 -0.2407
-10.0078 -10.0117 -33.0002 -0.7029 0.6869 0.1115
-2.9942 -13.9972 -34.0106 -0.6351 0.5884 -0.5217
-11.0204 4.9773 2.0163 -0.1559 0.1303 0.9514
-13.0168 -4.0207 -21.9912 -0.5666 0.5550 0.6069
9.0006 18.0143 1.9906 0.9761 0.0796 0.0437
6.9968 19.0099 3.9942 0.9514 0.0695 0.2307
-3.0006 -4.9966 -45.0137 -0.2903 0.9303 -0.2684
6.0194 -13.9843 -9.0132 -0.3484 -0.0371 -0.9780
14.0163 7.0272 -5.0201 0.7114 0.0460 -0.7440
-2.9907 -19.0017 -6.0004 -0.8250 -0.0681 -0.5192
-3.9923 -19.0063 8.0063 -0.8556 -0.3562 -0.3588

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            99159
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.920
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0026
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -77.00 43.00 0.50 7.50 -- 0.71 -57.00 90.00 240 2 ω -94.00 -49.00 0.50 7.50 -- 0.71-160.00-120.00 90 3 ω -86.00 64.00 0.50 7.50 -- -1.03 -37.00 -30.00 300 4 ω -58.00 -1.00 0.50 7.50 -- 12.00 124.00 145.19 114 5 ω -51.00 -2.00 0.50 7.50 -- 20.00 125.00-133.22 98 6 ω -43.00 -2.00 0.50 30.00 -- 28.00 125.00 -36.45 82 7 ω -3.00 33.00 0.50 30.00 -- 48.84 89.00 1.17 72 8 ω 3.00 137.00 0.50 30.00 -- 48.84 77.00 120.00 268 9 ω 8.00 128.00 0.50 30.00 -- 48.84 61.00 -60.00 240 10 ω -30.00 90.00 0.50 30.00 -- 48.84 -61.00 -60.00 240 11 ω 8.00 128.00 0.50 30.00 -- 48.84 61.00 0.00 240 12 ω -2.00 131.00 0.50 30.00 -- 48.84 45.00 90.00 266 13 ω -106.00 -41.00 0.50 7.50 -- -24.45 -47.00-119.00 130 14 ω -78.00 -51.00 0.50 25.00 -- -72.58 -47.00-119.00 54 15 ω 21.00 92.00 0.50 7.50 -- 23.83 57.00-150.00 142 16 ω -93.00 -49.00 0.50 7.50 -- -24.45-160.00 -30.00 88 17 ω -117.00 -33.00 0.50 7.50 -- -24.45 160.00 60.00 168 18 ω -116.00 -53.00 0.50 7.50 -- -24.45-160.00 120.00 126 19 ω -5.00 20.00 0.50 25.00 -- 52.00 98.00 33.84 50 20 ω -4.00 21.00 0.50 25.00 -- 52.00 98.00-132.07 50 21 ω 2.00 27.00 0.50 25.00 -- 56.00 92.00 -10.31 50 22 ω 2.00 28.00 0.50 25.00 -- 56.00 92.00 150.85 52 23 ω 2.00 27.00 0.50 25.00 -- 56.00 92.00-145.38 50 24 ω 2.00 27.00 0.50 25.00 -- 56.00 92.00 101.93 50 25 ω 3.00 28.00 0.50 25.00 -- 56.00 91.00 -63.46 50 26 ω 11.00 36.00 0.50 25.00 -- 60.00 84.00 -74.58 50 27 ω 21.00 46.00 0.50 25.00 -- 68.00 79.00 -38.18 50 28 ω 20.00 45.00 0.50 25.00 -- 68.00 81.00 17.34 50 29 ω 93.00 155.00 0.50 25.00 -- 71.95 160.00 30.00 124 30 ω 91.00 158.00 0.50 25.00 -- 71.95 160.00-150.00 134 31 ω 49.00 75.00 0.50 25.00 -- 71.95 160.00-150.00 52 32 ω -18.00 125.00 0.50 25.00 -- 71.95 -91.00 120.00 286 33 ω -66.00 -27.00 0.50 25.00 -- -72.58 -77.00 9.37 78 34 ω -159.00 -89.00 0.50 25.00 -- -72.58 -77.00 9.37 140 35 ω
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0315169000
_diffrn_orient_matrix_UB_12      0.0384310000
_diffrn_orient_matrix_UB_13      0.0000813000
_diffrn_orient_matrix_UB_21      -0.0103317000
_diffrn_orient_matrix_UB_22      0.0119351000
_diffrn_orient_matrix_UB_23      -0.0213033000
_diffrn_orient_matrix_UB_31      -0.0688297000
_diffrn_orient_matrix_UB_32      0.0360924000
_diffrn_orient_matrix_UB_33      0.0065440000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71072
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22638
_reflns_number_total             24186
_reflns_odcompleteness_completeness 89.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     47.63
_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       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.655
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         24186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0077P)²+5.8115P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0436
_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. Others
 Fixed Z: Au1(0.75221) Au2(0.75173) Au3(0.74801) Au4(0.752399)
3.a Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C83(H83A,H83B), C85(H85A,H85B), C91(H91A,H91B), C93(H93A,
 H93B), C95(H95A,H95B), C101(H10A,H10B), C103(H10F,H10G), C105(H10K,H10L),
 C111(H11A,H11B), C113(H11F,H11G), C115(H11K,H11L)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
 C50(H50), C51(H51), C53(H53), C54(H54), C63(H63), C64(H64), C66(H66), C67(H67),
  C68(H68), C70(H70), C71(H71), C73(H73), C74(H74)
3.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C92(H92A,H92B,
 H92C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C102(H10C,H10D,H10E),
 C104(H10H,H10I,H10J), C106(H10M,H10N,H10O), C112(H11C,H11D,H11E), C114(H11H,
 H11I,H11J), C116(H11M,H11N,H11O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.03393(2) 0.70732(2) 0.7522 0.01508(2) Uani 1 1 d . . . . .
Au2 Au 0.00401(2) 0.49036(2) 0.7517 0.01313(2) Uani 1 1 d . . . . .
Au3 Au -0.00218(2) 0.26035(2) 0.7480 0.01497(2) Uani 1 1 d . . . . .
Au4 Au 0.00733(2) 0.04017(2) 0.7524 0.01567(2) Uani 1 1 d . . . . .
C1 C -0.3565(3) 0.83769(17) 0.89630(7) 0.0145(4) Uani 1 1 d . . . . .
C2 C -0.4748(3) 0.85962(17) 0.92893(7) 0.0150(4) Uani 1 1 d . . . . .
C3 C -0.6207(3) 0.87307(18) 0.92258(8) 0.0185(5) Uani 1 1 d . . . . .
H3 H -0.6412 0.8701 0.8955 0.022 Uiso 1 1 calc R . . . .
C4 C -0.7282(3) 0.88993(19) 0.95530(9) 0.0238(5) Uani 1 1 d . . . . .
H4 H -0.8210 0.8988 0.9500 0.029 Uiso 1 1 calc R . . . .
C5 C -0.7032(3) 0.89444(18) 0.99752(9) 0.0247(6) Uani 1 1 d . . . . .
C6 C -0.8133(4) 0.9091(2) 1.03192(10) 0.0350(7) Uani 1 1 d . . . . .
H6 H -0.9064 0.9166 1.0274 0.042 Uiso 1 1 calc R . . . .
C7 C -0.7834(4) 0.9125(2) 1.07223(11) 0.0430(9) Uani 1 1 d . . . . .
H7 H -0.8568 0.9216 1.0947 0.052 Uiso 1 1 calc R . . . .
C8 C -0.6471(4) 0.9025(2) 1.07980(9) 0.0385(8) Uani 1 1 d . . . . .
H8 H -0.6300 0.9057 1.1072 0.046 Uiso 1 1 calc R . . . .
C9 C -0.5335(4) 0.88760(19) 1.04691(9) 0.0298(7) Uani 1 1 d . . . . .
C10 C -0.3910(4) 0.8776(2) 1.05360(9) 0.0331(7) Uani 1 1 d . . . . .
H10 H -0.3725 0.8824 1.0808 0.040 Uiso 1 1 calc R . . . .
C11 C -0.2834(4) 0.86141(19) 1.02199(9) 0.0279(6) Uani 1 1 d . . . . .
H11 H -0.1919 0.8552 1.0275 0.033 Uiso 1 1 calc R . . . .
C12 C -0.3067(3) 0.85333(17) 0.97933(8) 0.0199(5) Uani 1 1 d . . . . .
C13 C -0.1944(3) 0.83471(19) 0.94626(9) 0.0216(5) Uani 1 1 d . . . . .
H13 H -0.1025 0.8286 0.9514 0.026 Uiso 1 1 calc R . . . .
C14 C -0.2190(3) 0.82525(18) 0.90569(8) 0.0178(5) Uani 1 1 d . . . . .
H14 H -0.1420 0.8102 0.8842 0.021 Uiso 1 1 calc R . . . .
C15 C -0.4479(3) 0.86558(17) 0.97082(8) 0.0176(5) Uani 1 1 d . . . . .
C16 C -0.5621(3) 0.88276(17) 1.00496(8) 0.0211(5) Uani 1 1 d . . . . .
C17 C -0.3689(3) 0.82479(18) 0.85164(8) 0.0168(4) Uani 1 1 d . . . . .
C18 C -0.2368(3) 0.78276(18) 0.82337(8) 0.0189(5) Uani 1 1 d . . . . .
C19 C -0.1320(3) 0.75213(18) 0.79736(8) 0.0194(5) Uani 1 1 d . . . . .
C21 C 0.3209(3) 0.63402(17) 0.59482(7) 0.0144(4) Uani 1 1 d . . . . .
C22 C 0.4059(3) 0.62947(16) 0.55499(7) 0.0137(4) Uani 1 1 d . . . . .
C23 C 0.5554(3) 0.62070(17) 0.54957(8) 0.0168(4) Uani 1 1 d . . . . .
H23 H 0.6010 0.6170 0.5731 0.020 Uiso 1 1 calc R . . . .
C24 C 0.6310(3) 0.61772(17) 0.51077(8) 0.0173(4) Uani 1 1 d . . . . .
H24 H 0.7273 0.6126 0.5084 0.021 Uiso 1 1 calc R . . . .
C25 C 0.5675(3) 0.62220(17) 0.47332(8) 0.0174(5) Uani 1 1 d . . . . .
C26 C 0.6456(3) 0.61851(18) 0.43315(8) 0.0217(5) Uani 1 1 d . . . . .
H26 H 0.7423 0.6126 0.4303 0.026 Uiso 1 1 calc R . . . .
C27 C 0.5794(3) 0.62368(19) 0.39751(8) 0.0252(6) Uani 1 1 d . . . . .
H27 H 0.6321 0.6216 0.3710 0.030 Uiso 1 1 calc R . . . .
C28 C 0.4362(3) 0.63190(19) 0.40106(8) 0.0252(6) Uani 1 1 d . . . . .
H28 H 0.3937 0.6350 0.3769 0.030 Uiso 1 1 calc R . . . .
C29 C 0.3539(3) 0.63560(18) 0.44064(8) 0.0198(5) Uani 1 1 d . . . . .
C30 C 0.2054(3) 0.64384(19) 0.44547(9) 0.0246(5) Uani 1 1 d . . . . .
H30 H 0.1619 0.6453 0.4217 0.030 Uiso 1 1 calc R . . . .
C31 C 0.1271(3) 0.64953(19) 0.48366(9) 0.0225(5) Uani 1 1 d . . . . .
H31 H 0.0305 0.6555 0.4857 0.027 Uiso 1 1 calc R . . . .
C32 C 0.1905(3) 0.64646(17) 0.52134(8) 0.0172(4) Uani 1 1 d . . . . .
C33 C 0.1100(3) 0.65392(19) 0.56100(8) 0.0202(5) Uani 1 1 d . . . . .
H33 H 0.0124 0.6627 0.5634 0.024 Uiso 1 1 calc R . . . .
C34 C 0.1740(3) 0.64838(18) 0.59686(8) 0.0183(5) Uani 1 1 d . . . . .
H34 H 0.1180 0.6544 0.6230 0.022 Uiso 1 1 calc R . . . .
C35 C 0.3384(3) 0.63618(16) 0.51805(7) 0.0148(4) Uani 1 1 d . . . . .
C36 C 0.4202(3) 0.63158(16) 0.47730(7) 0.0160(4) Uani 1 1 d . . . . .
C37 C 0.3815(3) 0.61969(18) 0.63541(7) 0.0170(4) Uani 1 1 d . . . . .
C38 C 0.2786(3) 0.64901(18) 0.67313(8) 0.0191(5) Uani 1 1 d . . . . .
C39 C 0.1914(3) 0.67074(18) 0.70467(8) 0.0191(5) Uani 1 1 d . . . . .
C41 C -0.3056(3) 0.35255(17) 0.90448(7) 0.0143(4) Uani 1 1 d . . . . .
C42 C -0.3986(3) 0.36312(16) 0.94315(7) 0.0141(4) Uani 1 1 d . . . . .
C43 C -0.5490(3) 0.37522(17) 0.94643(8) 0.0170(4) Uani 1 1 d . . . . .
H43 H -0.5895 0.3763 0.9221 0.020 Uiso 1 1 calc R . . . .
C44 C -0.6332(3) 0.38517(18) 0.98418(8) 0.0184(5) Uani 1 1 d . . . . .
H44 H -0.7298 0.3923 0.9850 0.022 Uiso 1 1 calc R . . . .
C45 C -0.5774(3) 0.38496(17) 1.02269(8) 0.0179(5) Uani 1 1 d . . . . .
C46 C -0.6645(3) 0.39697(18) 1.06177(9) 0.0229(5) Uani 1 1 d . . . . .
H46 H -0.7620 0.4063 1.0631 0.028 Uiso 1 1 calc R . . . .
C47 C -0.6057(3) 0.39494(19) 1.09861(9) 0.0270(6) Uani 1 1 d . . . . .
H47 H -0.6642 0.4029 1.1244 0.032 Uiso 1 1 calc R . . . .
C48 C -0.4612(3) 0.38121(19) 1.09727(8) 0.0251(6) Uani 1 1 d . . . . .
H48 H -0.4235 0.3796 1.1222 0.030 Uiso 1 1 calc R . . . .
C49 C -0.3706(3) 0.36960(18) 1.05888(8) 0.0204(5) Uani 1 1 d . . . . .
C50 C -0.2208(3) 0.35593(19) 1.05651(9) 0.0251(6) Uani 1 1 d . . . . .
H50 H -0.1817 0.3547 1.0811 0.030 Uiso 1 1 calc R . . . .
C51 C -0.1357(3) 0.34489(19) 1.01950(9) 0.0233(5) Uani 1 1 d . . . . .
H51 H -0.0389 0.3368 1.0190 0.028 Uiso 1 1 calc R . . . .
C52 C -0.1907(3) 0.34533(17) 0.98056(8) 0.0170(4) Uani 1 1 d . . . . .
C53 C -0.1017(3) 0.33164(18) 0.94183(8) 0.0190(5) Uani 1 1 d . . . . .
H53 H -0.0039 0.3205 0.9409 0.023 Uiso 1 1 calc R . . . .
C54 C -0.1589(3) 0.33458(17) 0.90501(8) 0.0168(4) Uani 1 1 d . . . . .
H54 H -0.0978 0.3242 0.8797 0.020 Uiso 1 1 calc R . . . .
C55 C -0.3394(3) 0.35953(16) 0.98126(7) 0.0145(4) Uani 1 1 d . . . . .
C56 C -0.4294(3) 0.37121(16) 1.02102(7) 0.0163(4) Uani 1 1 d . . . . .
C57 C -0.3575(3) 0.36613(17) 0.86258(7) 0.0161(4) Uani 1 1 d . . . . .
C58 C -0.2495(3) 0.33069(18) 0.82617(8) 0.0190(5) Uani 1 1 d . . . . .
C59 C -0.1605(3) 0.30454(18) 0.79535(8) 0.0189(5) Uani 1 1 d . . . . .
C61 C 0.3799(3) 0.13684(17) 0.60083(7) 0.0147(4) Uani 1 1 d . . . . .
C62 C 0.4995(3) 0.12216(16) 0.56876(7) 0.0143(4) Uani 1 1 d . . . . .
C63 C 0.6438(3) 0.10814(17) 0.57647(8) 0.0169(4) Uani 1 1 d . . . . .
H63 H 0.6629 0.1053 0.6040 0.020 Uiso 1 1 calc R . . . .
C64 C 0.7518(3) 0.09900(19) 0.54470(8) 0.0210(5) Uani 1 1 d . . . . .
H64 H 0.8433 0.0906 0.5510 0.025 Uiso 1 1 calc R . . . .
C65 C 0.7298(3) 0.10178(18) 0.50179(8) 0.0213(5) Uani 1 1 d . . . . .
C66 C 0.8413(3) 0.0938(2) 0.46855(9) 0.0294(6) Uani 1 1 d . . . . .
H66 H 0.9333 0.0857 0.4743 0.035 Uiso 1 1 calc R . . . .
C67 C 0.8151(4) 0.0979(2) 0.42733(10) 0.0349(7) Uani 1 1 d . . . . .
H67 H 0.8896 0.0931 0.4056 0.042 Uiso 1 1 calc R . . . .
C68 C 0.6798(4) 0.1090(2) 0.41800(9) 0.0342(7) Uani 1 1 d . . . . .
H68 H 0.6648 0.1108 0.3901 0.041 Uiso 1 1 calc R . . . .
C69 C 0.5643(3) 0.11775(18) 0.45010(8) 0.0262(6) Uani 1 1 d . . . . .
C70 C 0.4227(4) 0.12994(19) 0.44156(8) 0.0292(6) Uani 1 1 d . . . . .
H70 H 0.4063 0.1296 0.4139 0.035 Uiso 1 1 calc R . . . .
C71 C 0.3130(3) 0.14178(18) 0.47251(9) 0.0250(6) Uani 1 1 d . . . . .
H71 H 0.2219 0.1503 0.4659 0.030 Uiso 1 1 calc R . . . .
C72 C 0.3333(3) 0.14159(17) 0.51602(8) 0.0185(5) Uani 1 1 d . . . . .
C73 C 0.2195(3) 0.15574(18) 0.54863(8) 0.0201(5) Uani 1 1 d . . . . .
H73 H 0.1273 0.1659 0.5425 0.024 Uiso 1 1 calc R . . . .
C74 C 0.2427(3) 0.15484(18) 0.58997(8) 0.0178(5) Uani 1 1 d . . . . .
H74 H 0.1649 0.1665 0.6111 0.021 Uiso 1 1 calc R . . . .
C75 C 0.4741(3) 0.12593(17) 0.52600(7) 0.0163(4) Uani 1 1 d . . . . .
C76 C 0.5899(3) 0.11476(17) 0.49264(8) 0.0194(5) Uani 1 1 d . . . . .
C77 C 0.3938(3) 0.13264(19) 0.64651(8) 0.0183(5) Uani 1 1 d . . . . .
C78 C 0.2640(3) 0.17761(19) 0.67549(8) 0.0193(5) Uani 1 1 d . . . . .
C79 C 0.1619(3) 0.21163(19) 0.70247(8) 0.0188(5) Uani 1 1 d . . . . .
C81 C -0.1428(3) 0.45375(18) 0.66511(7) 0.0173(4) Uani 1 1 d . . . . .
H81A H -0.1456 0.3881 0.6761 0.021 Uiso 1 1 calc R . . . .
H81B H -0.2193 0.4812 0.6477 0.021 Uiso 1 1 calc R . . . .
C82 C 0.0018(3) 0.4386(2) 0.63798(9) 0.0243(5) Uani 1 1 d . . . . .
H82A H 0.0156 0.3908 0.6163 0.037 Uiso 1 1 calc GR . . . .
H82B H 0.0780 0.4130 0.6551 0.037 Uiso 1 1 calc GR . . . .
H82C H 0.0029 0.5026 0.6255 0.037 Uiso 1 1 calc GR . . . .
C83 C -0.1883(3) 0.66455(19) 0.68585(8) 0.0206(5) Uani 1 1 d . . . . .
H83A H -0.2292 0.7145 0.7079 0.025 Uiso 1 1 calc R . . . .
H83B H -0.0913 0.6643 0.6763 0.025 Uiso 1 1 calc R . . . .
C84 C -0.2761(4) 0.7005(2) 0.64936(10) 0.0320(7) Uani 1 1 d . . . . .
H84A H -0.2329 0.6549 0.6262 0.048 Uiso 1 1 calc GR . . . .
H84B H -0.2778 0.7679 0.6408 0.048 Uiso 1 1 calc GR . . . .
H84C H -0.3727 0.7013 0.6581 0.048 Uiso 1 1 calc GR . . . .
C85 C -0.3527(3) 0.54622(19) 0.73518(8) 0.0188(5) Uani 1 1 d . . . . .
H85A H -0.4227 0.5747 0.7158 0.023 Uiso 1 1 calc R . . . .
H85B H -0.3522 0.4778 0.7427 0.023 Uiso 1 1 calc R . . . .
C86 C -0.3990(3) 0.6108(3) 0.77472(10) 0.0334(7) Uani 1 1 d . . . . .
H86A H -0.4007 0.6788 0.7675 0.050 Uiso 1 1 calc GR . . . .
H86B H -0.3321 0.5816 0.7945 0.050 Uiso 1 1 calc GR . . . .
H86C H -0.4935 0.6125 0.7870 0.050 Uiso 1 1 calc GR . . . .
C91 C 0.1608(3) 0.52391(18) 0.83769(7) 0.0168(4) Uani 1 1 d . . . . .
H91A H 0.2421 0.4967 0.8533 0.020 Uiso 1 1 calc R . . . .
H91B H 0.1571 0.5916 0.8277 0.020 Uiso 1 1 calc R . . . .
C92 C 0.0222(3) 0.5320(2) 0.86711(8) 0.0252(5) Uani 1 1 d . . . . .
H92A H -0.0583 0.5558 0.8515 0.038 Uiso 1 1 calc GR . . . .
H92B H 0.0092 0.5791 0.8891 0.038 Uiso 1 1 calc GR . . . .
H92C H 0.0288 0.4662 0.8792 0.038 Uiso 1 1 calc GR . . . .
C93 C 0.2174(3) 0.31404(17) 0.81327(8) 0.0178(5) Uani 1 1 d . . . . .
H93A H 0.1244 0.3090 0.8246 0.021 Uiso 1 1 calc R . . . .
H93B H 0.2564 0.2673 0.7900 0.021 Uiso 1 1 calc R . . . .
C94 C 0.3170(3) 0.2781(2) 0.84718(9) 0.0264(6) Uani 1 1 d . . . . .
H94A H 0.4084 0.2854 0.8370 0.040 Uiso 1 1 calc GR . . . .
H94B H 0.3305 0.2078 0.8540 0.040 Uiso 1 1 calc GR . . . .
H94C H 0.2745 0.3185 0.8719 0.040 Uiso 1 1 calc GR . . . .
C95 C 0.3599(3) 0.44303(19) 0.76395(7) 0.0171(4) Uani 1 1 d . . . . .
H95A H 0.3574 0.5129 0.7594 0.021 Uiso 1 1 calc R . . . .
H95B H 0.4362 0.4088 0.7808 0.021 Uiso 1 1 calc R . . . .
C96 C 0.3945(3) 0.3903(2) 0.72139(8) 0.0228(5) Uani 1 1 d . . . . .
H96A H 0.3214 0.4256 0.7041 0.034 Uiso 1 1 calc GR . . . .
H96B H 0.3973 0.3210 0.7256 0.034 Uiso 1 1 calc GR . . . .
H96C H 0.4863 0.3912 0.7077 0.034 Uiso 1 1 calc GR . . . .
C101 C -0.2379(3) 0.17442(18) 0.68384(8) 0.0186(5) Uani 1 1 d . . . . .
H10A H -0.3204 0.1745 0.6712 0.022 Uiso 1 1 calc R . . . .
H10B H -0.2624 0.2404 0.6966 0.022 Uiso 1 1 calc R . . . .
C102 C -0.1113(3) 0.1615(2) 0.64924(8) 0.0237(5) Uani 1 1 d . . . . .
H10C H -0.1320 0.2204 0.6310 0.036 Uiso 1 1 calc GR . . . .
H10D H -0.0960 0.1019 0.6333 0.036 Uiso 1 1 calc GR . . . .
H10E H -0.0263 0.1541 0.6616 0.036 Uiso 1 1 calc GR . . . .
C103 C -0.3638(3) 0.1246(2) 0.76416(8) 0.0207(5) Uani 1 1 d . . . . .
H10F H -0.3703 0.1912 0.7732 0.025 Uiso 1 1 calc R . . . .
H10G H -0.4496 0.1326 0.7515 0.025 Uiso 1 1 calc R . . . .
C104 C -0.3585(3) 0.0535(2) 0.80233(9) 0.0318(6) Uani 1 1 d . . . . .
H10H H -0.3561 -0.0117 0.7937 0.048 Uiso 1 1 calc GR . . . .
H10I H -0.4424 0.0822 0.8224 0.048 Uiso 1 1 calc GR . . . .
H10J H -0.2736 0.0453 0.8149 0.048 Uiso 1 1 calc GR . . . .
C105 C -0.2201(3) -0.03910(18) 0.70578(8) 0.0201(5) Uani 1 1 d . . . . .
H10K H -0.2128 -0.0882 0.7287 0.024 Uiso 1 1 calc R . . . .
H10L H -0.3145 -0.0232 0.6971 0.024 Uiso 1 1 calc R . . . .
C106 C -0.1057(3) -0.0881(2) 0.66905(9) 0.0282(6) Uani 1 1 d . . . . .
H10M H -0.1281 -0.0487 0.6439 0.042 Uiso 1 1 calc GR . . . .
H10N H -0.1040 -0.1561 0.6653 0.042 Uiso 1 1 calc GR . . . .
H10O H -0.0130 -0.0903 0.6749 0.042 Uiso 1 1 calc GR . . . .
C111 C 0.2352(3) -0.15698(18) 0.80333(8) 0.0207(5) Uani 1 1 d . . . . .
H11A H 0.2324 -0.2002 0.7812 0.025 Uiso 1 1 calc R . . . .
H11B H 0.3286 -0.1863 0.8131 0.025 Uiso 1 1 calc R . . . .
C112 C 0.1194(3) -0.1592(2) 0.83964(9) 0.0258(6) Uani 1 1 d . . . . .
H11C H 0.0261 -0.1221 0.8317 0.039 Uiso 1 1 calc GR . . . .
H11D H 0.1330 -0.1284 0.8638 0.039 Uiso 1 1 calc GR . . . .
H11E H 0.1262 -0.2285 0.8462 0.039 Uiso 1 1 calc GR . . . .
C113 C 0.3792(3) -0.0519(2) 0.74260(8) 0.0213(5) Uani 1 1 d . . . . .
H11F H 0.3902 0.0134 0.7346 0.026 Uiso 1 1 calc R . . . .
H11G H 0.4630 -0.0926 0.7555 0.026 Uiso 1 1 calc R . . . .
C114 C 0.3746(4) -0.1055(3) 0.70312(10) 0.0370(7) Uani 1 1 d . . . . .
H11H H 0.4593 -0.1113 0.6835 0.056 Uiso 1 1 calc GR . . . .
H11I H 0.2906 -0.0667 0.6905 0.056 Uiso 1 1 calc GR . . . .
H11J H 0.3709 -0.1723 0.7105 0.056 Uiso 1 1 calc GR . . . .
C115 C 0.2458(3) 0.04674(18) 0.82035(8) 0.0180(5) Uani 1 1 d . . . . .
H11K H 0.3277 0.0059 0.8340 0.022 Uiso 1 1 calc R . . . .
H11L H 0.2698 0.1032 0.8062 0.022 Uiso 1 1 calc R . . . .
C116 C 0.1169(3) 0.0896(2) 0.85409(9) 0.0245(5) Uani 1 1 d . . . . .
H11M H 0.0330 0.1257 0.8409 0.037 Uiso 1 1 calc GR . . . .
H11N H 0.1363 0.1352 0.8715 0.037 Uiso 1 1 calc GR . . . .
H11O H 0.1002 0.0346 0.8710 0.037 Uiso 1 1 calc GR . . . .
O1 O -0.4846(2) 0.84902(16) 0.83757(6) 0.0263(4) Uani 1 1 d . . . . .
O2 O 0.5107(2) 0.58245(15) 0.63824(6) 0.0244(4) Uani 1 1 d . . . . .
O3 O -0.4845(2) 0.40793(15) 0.85758(6) 0.0231(4) Uani 1 1 d . . . . .
O4 O 0.5084(2) 0.09210(18) 0.66055(6) 0.0326(5) Uani 1 1 d . . . . .
P1 P -0.17552(6) 0.53926(4) 0.70888(2) 0.01354(11) Uani 1 1 d . . . . .
P2 P 0.18873(6) 0.44290(4) 0.79277(2) 0.01284(10) Uani 1 1 d . . . . .
P3 P -0.20608(6) 0.07682(5) 0.72499(2) 0.01425(11) Uani 1 1 d . . . . .
P4 P 0.21960(6) -0.03103(4) 0.78093(2) 0.01453(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 3.14673(13) . ?
Au1 C19 1.984(3) . ?
Au1 C39 1.977(3) . ?
Au2 Au3 3.24459(13) . ?
Au2 P1 2.3112(6) . ?
Au2 P2 2.3118(6) . ?
Au3 Au4 3.03959(13) . ?
Au3 C59 1.984(3) . ?
Au3 C79 1.986(3) . ?
Au4 P3 2.3058(6) . ?
Au4 P4 2.3078(6) . ?
C1 C2 1.420(3) . ?
C1 C14 1.398(3) . ?
C1 C17 1.488(3) . ?
C2 C3 1.444(3) . ?
C2 C15 1.425(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.425(4) . ?
C5 C6 1.410(4) . ?
C5 C16 1.415(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(4) . ?
C9 C10 1.426(5) . ?
C9 C16 1.430(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.333(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.443(3) . ?
C12 C13 1.393(4) . ?
C12 C15 1.424(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.428(4) . ?
C17 C18 1.446(3) . ?
C17 O1 1.231(3) . ?
C18 C19 1.207(4) . ?
C21 C22 1.421(3) . ?
C21 C34 1.401(3) . ?
C21 C37 1.493(3) . ?
C22 C23 1.438(3) . ?
C22 C35 1.433(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.356(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.430(3) . ?
C25 C26 1.402(3) . ?
C25 C36 1.416(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.404(4) . ?
C29 C30 1.432(4) . ?
C29 C36 1.424(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.347(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.439(3) . ?
C32 C33 1.394(4) . ?
C32 C35 1.421(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.432(3) . ?
C37 C38 1.450(3) . ?
C37 O2 1.228(3) . ?
C38 C39 1.216(3) . ?
C41 C42 1.421(3) . ?
C41 C54 1.400(3) . ?
C41 C57 1.492(3) . ?
C42 C43 1.439(3) . ?
C42 C55 1.428(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.357(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.430(4) . ?
C45 C46 1.404(3) . ?
C45 C56 1.415(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.392(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.381(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.402(4) . ?
C49 C50 1.431(4) . ?
C49 C56 1.423(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.341(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.438(3) . ?
C52 C53 1.402(3) . ?
C52 C55 1.424(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.435(3) . ?
C57 C58 1.454(3) . ?
C57 O3 1.230(3) . ?
C58 C59 1.212(4) . ?
C61 C62 1.424(3) . ?
C61 C74 1.397(3) . ?
C61 C77 1.492(3) . ?
C62 C63 1.440(3) . ?
C62 C75 1.430(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.350(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.426(4) . ?
C65 C66 1.404(4) . ?
C65 C76 1.417(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.383(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.379(5) . ?
C68 H68 0.9300 . ?
C68 C69 1.407(4) . ?
C69 C70 1.429(4) . ?
C69 C76 1.424(4) . ?
C70 H70 0.9300 . ?
C70 C71 1.339(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.443(3) . ?
C72 C73 1.397(4) . ?
C72 C75 1.426(3) . ?
C73 H73 0.9300 . ?
C73 C74 1.382(3) . ?
C74 H74 0.9300 . ?
C75 C76 1.430(4) . ?
C77 C78 1.449(3) . ?
C77 O4 1.228(3) . ?
C78 C79 1.215(4) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.527(4) . ?
C81 P1 1.823(2) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.525(4) . ?
C83 P1 1.829(3) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.526(3) . ?
C85 P1 1.817(3) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.530(4) . ?
C91 P2 1.821(2) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.528(3) . ?
C93 P2 1.820(2) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.533(3) . ?
C95 P2 1.820(3) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 C102 1.524(4) . ?
C101 P3 1.821(2) . ?
C102 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C103 H10F 0.9700 . ?
C103 H10G 0.9700 . ?
C103 C104 1.527(4) . ?
C103 P3 1.820(3) . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C104 H10J 0.9600 . ?
C105 H10K 0.9700 . ?
C105 H10L 0.9700 . ?
C105 C106 1.529(4) . ?
C105 P3 1.824(2) . ?
C106 H10M 0.9600 . ?
C106 H10N 0.9600 . ?
C106 H10O 0.9600 . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C111 C112 1.524(4) . ?
C111 P4 1.824(3) . ?
C112 H11C 0.9600 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C113 H11F 0.9700 . ?
C113 H11G 0.9700 . ?
C113 C114 1.528(4) . ?
C113 P4 1.814(3) . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C114 H11J 0.9600 . ?
C115 H11K 0.9700 . ?
C115 H11L 0.9700 . ?
C115 C116 1.527(4) . ?
C115 P4 1.822(2) . ?
C116 H11M 0.9600 . ?
C116 H11N 0.9600 . ?
C116 H11O 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Au1 Au2 90.94(7) . . ?
C39 Au1 Au2 91.15(7) . . ?
C39 Au1 C19 175.87(10) . . ?
Au1 Au2 Au3 175.753(3) . . ?
P1 Au2 Au1 94.710(15) . . ?
P1 Au2 Au3 87.320(15) . . ?
P1 Au2 P2 178.05(2) . . ?
P2 Au2 Au1 84.355(15) . . ?
P2 Au2 Au3 93.503(15) . . ?
Au4 Au3 Au2 174.211(4) . . ?
C59 Au3 Au2 84.34(7) . . ?
C59 Au3 Au4 94.22(7) . . ?
C59 Au3 C79 177.31(10) . . ?
C79 Au3 Au2 96.71(7) . . ?
C79 Au3 Au4 84.49(7) . . ?
P3 Au4 Au3 93.890(16) . . ?
P3 Au4 P4 167.91(2) . . ?
P4 Au4 Au3 98.187(15) . . ?
C2 C1 C17 123.5(2) . . ?
C14 C1 C2 119.8(2) . . ?
C14 C1 C17 116.6(2) . . ?
C1 C2 C3 124.1(2) . . ?
C1 C2 C15 118.2(2) . . ?
C15 C2 C3 117.6(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 121.9(3) . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 C16 119.1(3) . . ?
C16 C5 C4 118.4(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 122.6(3) . . ?
C8 C9 C16 118.5(3) . . ?
C10 C9 C16 118.9(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 C15 119.3(2) . . ?
C15 C12 C11 119.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C1 C14 H14 119.2 . . ?
C13 C14 C1 121.7(2) . . ?
C13 C14 H14 119.2 . . ?
C2 C15 C16 120.4(2) . . ?
C12 C15 C2 120.6(2) . . ?
C12 C15 C16 119.0(2) . . ?
C5 C16 C9 119.8(3) . . ?
C5 C16 C15 120.3(2) . . ?
C15 C16 C9 119.8(3) . . ?
C18 C17 C1 117.5(2) . . ?
O1 C17 C1 123.7(2) . . ?
O1 C17 C18 118.8(2) . . ?
C19 C18 C17 175.0(3) . . ?
C18 C19 Au1 176.7(2) . . ?
C22 C21 C37 123.1(2) . . ?
C34 C21 C22 119.6(2) . . ?
C34 C21 C37 117.3(2) . . ?
C21 C22 C23 123.8(2) . . ?
C21 C22 C35 118.3(2) . . ?
C35 C22 C23 118.0(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.1(2) . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 122.3(2) . . ?
C26 C25 C36 119.4(2) . . ?
C36 C25 C24 118.4(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.9(2) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 122.3(2) . . ?
C28 C29 C36 118.9(3) . . ?
C36 C29 C30 118.8(2) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(2) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 121.5(2) . . ?
C33 C32 C35 119.2(2) . . ?
C35 C32 C31 119.3(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.7 . . ?
C21 C34 H34 119.1 . . ?
C33 C34 C21 121.7(2) . . ?
C33 C34 H34 119.1 . . ?
C32 C35 C22 120.6(2) . . ?
C32 C35 C36 119.3(2) . . ?
C36 C35 C22 120.1(2) . . ?
C25 C36 C29 119.8(2) . . ?
C25 C36 C35 120.2(2) . . ?
C29 C36 C35 120.0(2) . . ?
C38 C37 C21 116.6(2) . . ?
O2 C37 C21 123.7(2) . . ?
O2 C37 C38 119.7(2) . . ?
C39 C38 C37 177.9(3) . . ?
C38 C39 Au1 174.0(2) . . ?
C42 C41 C57 123.3(2) . . ?
C54 C41 C42 119.3(2) . . ?
C54 C41 C57 117.3(2) . . ?
C41 C42 C43 124.0(2) . . ?
C41 C42 C55 118.4(2) . . ?
C55 C42 C43 117.6(2) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.6(2) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.8(2) . . ?
C45 C44 H44 119.1 . . ?
C46 C45 C44 122.0(2) . . ?
C46 C45 C56 119.4(2) . . ?
C56 C45 C44 118.5(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 120.9(3) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C50 122.2(2) . . ?
C48 C49 C56 119.0(3) . . ?
C56 C49 C50 118.9(2) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 C49 121.4(2) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.5(3) . . ?
C52 C51 H51 119.3 . . ?
C53 C52 C51 121.8(2) . . ?
C53 C52 C55 118.9(2) . . ?
C55 C52 C51 119.3(2) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C41 C54 H54 118.9 . . ?
C53 C54 C41 122.3(2) . . ?
C53 C54 H54 118.9 . . ?
C42 C55 C56 120.4(2) . . ?
C52 C55 C42 120.8(2) . . ?
C52 C55 C56 118.8(2) . . ?
C45 C56 C49 119.7(2) . . ?
C45 C56 C55 120.0(2) . . ?
C49 C56 C55 120.2(2) . . ?
C58 C57 C41 117.1(2) . . ?
O3 C57 C41 123.3(2) . . ?
O3 C57 C58 119.5(2) . . ?
C59 C58 C57 177.8(3) . . ?
C58 C59 Au3 175.2(2) . . ?
C62 C61 C77 122.9(2) . . ?
C74 C61 C62 119.8(2) . . ?
C74 C61 C77 117.3(2) . . ?
C61 C62 C63 124.2(2) . . ?
C61 C62 C75 118.1(2) . . ?
C75 C62 C63 117.6(2) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 C62 121.6(2) . . ?
C64 C63 H63 119.2 . . ?
C63 C64 H64 119.0 . . ?
C63 C64 C65 121.9(2) . . ?
C65 C64 H64 119.0 . . ?
C66 C65 C64 122.2(3) . . ?
C66 C65 C76 119.3(3) . . ?
C76 C65 C64 118.5(2) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.9(3) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 121.0(3) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 C70 122.5(3) . . ?
C68 C69 C76 118.5(3) . . ?
C76 C69 C70 119.0(3) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 C69 121.5(2) . . ?
C71 C70 H70 119.2 . . ?
C70 C71 H71 119.4 . . ?
C70 C71 C72 121.3(3) . . ?
C72 C71 H71 119.4 . . ?
C73 C72 C71 122.0(2) . . ?
C73 C72 C75 119.1(2) . . ?
C75 C72 C71 119.0(2) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.5(2) . . ?
C74 C73 H73 119.7 . . ?
C61 C74 H74 119.1 . . ?
C73 C74 C61 121.8(2) . . ?
C73 C74 H74 119.1 . . ?
C72 C75 C62 120.7(2) . . ?
C72 C75 C76 119.2(2) . . ?
C76 C75 C62 120.2(2) . . ?
C65 C76 C69 119.9(2) . . ?
C65 C76 C75 120.1(2) . . ?
C69 C76 C75 120.0(3) . . ?
C78 C77 C61 117.7(2) . . ?
O4 C77 C61 123.4(2) . . ?
O4 C77 C78 118.9(2) . . ?
C79 C78 C77 174.6(3) . . ?
C78 C79 Au3 177.1(2) . . ?
H81A C81 H81B 107.8 . . ?
C82 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
C82 C81 P1 112.88(17) . . ?
P1 C81 H81A 109.0 . . ?
P1 C81 H81B 109.0 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
H83A C83 H83B 107.2 . . ?
C84 C83 H83A 108.0 . . ?
C84 C83 H83B 108.0 . . ?
C84 C83 P1 117.33(18) . . ?
P1 C83 H83A 108.0 . . ?
P1 C83 H83B 108.0 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H85A C85 H85B 107.8 . . ?
C86 C85 H85A 109.0 . . ?
C86 C85 H85B 109.0 . . ?
C86 C85 P1 113.11(18) . . ?
P1 C85 H85A 109.0 . . ?
P1 C85 H85B 109.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
H91A C91 H91B 107.8 . . ?
C92 C91 H91A 109.0 . . ?
C92 C91 H91B 109.0 . . ?
C92 C91 P2 112.81(17) . . ?
P2 C91 H91A 109.0 . . ?
P2 C91 H91B 109.0 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
H93A C93 H93B 107.3 . . ?
C94 C93 H93A 108.1 . . ?
C94 C93 H93B 108.1 . . ?
C94 C93 P2 116.59(17) . . ?
P2 C93 H93A 108.1 . . ?
P2 C93 H93B 108.1 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H95A C95 H95B 107.8 . . ?
C96 C95 H95A 109.0 . . ?
C96 C95 H95B 109.0 . . ?
C96 C95 P2 112.74(17) . . ?
P2 C95 H95A 109.0 . . ?
P2 C95 H95B 109.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H10A C101 H10B 107.5 . . ?
C102 C101 H10A 108.6 . . ?
C102 C101 H10B 108.6 . . ?
C102 C101 P3 114.83(18) . . ?
P3 C101 H10A 108.6 . . ?
P3 C101 H10B 108.6 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10D 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10F C103 H10G 107.9 . . ?
C104 C103 H10F 109.2 . . ?
C104 C103 H10G 109.2 . . ?
C104 C103 P3 112.19(18) . . ?
P3 C103 H10F 109.2 . . ?
P3 C103 H10G 109.2 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10I 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
H10K C105 H10L 107.6 . . ?
C106 C105 H10K 108.7 . . ?
C106 C105 H10L 108.7 . . ?
C106 C105 P3 114.22(19) . . ?
P3 C105 H10K 108.7 . . ?
P3 C105 H10L 108.7 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
H11A C111 H11B 107.5 . . ?
C112 C111 H11A 108.5 . . ?
C112 C111 H11B 108.5 . . ?
C112 C111 P4 115.29(18) . . ?
P4 C111 H11A 108.5 . . ?
P4 C111 H11B 108.5 . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11D 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11F C113 H11G 107.7 . . ?
C114 C113 H11F 108.9 . . ?
C114 C113 H11G 108.9 . . ?
C114 C113 P4 113.4(2) . . ?
P4 C113 H11F 108.9 . . ?
P4 C113 H11G 108.9 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11H C114 H11I 109.5 . . ?
H11H C114 H11J 109.5 . . ?
H11I C114 H11J 109.5 . . ?
H11K C115 H11L 107.5 . . ?
C116 C115 H11K 108.5 . . ?
C116 C115 H11L 108.5 . . ?
C116 C115 P4 115.26(18) . . ?
P4 C115 H11K 108.5 . . ?
P4 C115 H11L 108.5 . . ?
C115 C116 H11M 109.5 . . ?
C115 C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C81 P1 Au2 113.75(8) . . ?
C81 P1 C83 106.51(12) . . ?
C83 P1 Au2 109.07(8) . . ?
C85 P1 Au2 114.65(8) . . ?
C85 P1 C81 104.28(11) . . ?
C85 P1 C83 108.13(12) . . ?
C91 P2 Au2 115.21(8) . . ?
C93 P2 Au2 110.15(8) . . ?
C93 P2 C91 106.86(11) . . ?
C95 P2 Au2 113.09(8) . . ?
C95 P2 C91 104.28(11) . . ?
C95 P2 C93 106.68(12) . . ?
C101 P3 Au4 115.81(9) . . ?
C101 P3 C105 109.30(12) . . ?
C103 P3 Au4 112.82(9) . . ?
C103 P3 C101 103.43(12) . . ?
C103 P3 C105 104.55(12) . . ?
C105 P3 Au4 110.17(8) . . ?
C111 P4 Au4 111.04(8) . . ?
C113 P4 Au4 113.41(9) . . ?
C113 P4 C111 104.76(12) . . ?
C113 P4 C115 103.21(12) . . ?
C115 P4 Au4 114.57(8) . . ?
C115 P4 C111 109.13(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 177.3(2) . . . . ?
C1 C2 C15 C12 2.1(3) . . . . ?
C1 C2 C15 C16 -177.1(2) . . . . ?
C2 C1 C14 C13 -0.6(4) . . . . ?
C2 C1 C17 C18 -167.8(2) . . . . ?
C2 C1 C17 O1 13.1(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C15 C16 C5 -0.2(3) . . . . ?
C2 C15 C16 C9 179.4(2) . . . . ?
C3 C2 C15 C12 -179.8(2) . . . . ?
C3 C2 C15 C16 0.9(3) . . . . ?
C3 C4 C5 C6 -178.2(2) . . . . ?
C3 C4 C5 C16 1.2(4) . . . . ?
C4 C5 C6 C7 179.7(3) . . . . ?
C4 C5 C16 C9 179.6(2) . . . . ?
C4 C5 C16 C15 -0.8(3) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C5 C16 C9 -1.0(4) . . . . ?
C6 C5 C16 C15 178.6(2) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C7 C8 C9 C10 179.6(3) . . . . ?
C7 C8 C9 C16 -0.1(4) . . . . ?
C8 C9 C10 C11 178.6(3) . . . . ?
C8 C9 C16 C5 0.9(4) . . . . ?
C8 C9 C16 C15 -178.7(2) . . . . ?
C9 C10 C11 C12 0.0(4) . . . . ?
C10 C9 C16 C5 -178.8(2) . . . . ?
C10 C9 C16 C15 1.5(3) . . . . ?
C10 C11 C12 C13 -178.9(2) . . . . ?
C10 C11 C12 C15 1.7(4) . . . . ?
C11 C12 C13 C14 178.7(2) . . . . ?
C11 C12 C15 C2 179.0(2) . . . . ?
C11 C12 C15 C16 -1.7(3) . . . . ?
C12 C13 C14 C1 2.4(4) . . . . ?
C12 C15 C16 C5 -179.5(2) . . . . ?
C12 C15 C16 C9 0.1(3) . . . . ?
C13 C12 C15 C2 -0.4(3) . . . . ?
C13 C12 C15 C16 178.8(2) . . . . ?
C14 C1 C2 C3 -179.5(2) . . . . ?
C14 C1 C2 C15 -1.6(3) . . . . ?
C14 C1 C17 C18 11.0(3) . . . . ?
C14 C1 C17 O1 -168.0(2) . . . . ?
C15 C2 C3 C4 -0.6(3) . . . . ?
C15 C12 C13 C14 -1.9(4) . . . . ?
C16 C5 C6 C7 0.3(4) . . . . ?
C16 C9 C10 C11 -1.6(4) . . . . ?
C17 C1 C2 C3 -0.7(4) . . . . ?
C17 C1 C2 C15 177.2(2) . . . . ?
C17 C1 C14 C13 -179.5(2) . . . . ?
C21 C22 C23 C24 -179.3(2) . . . . ?
C21 C22 C35 C32 -0.4(3) . . . . ?
C21 C22 C35 C36 -179.8(2) . . . . ?
C22 C21 C34 C33 2.9(4) . . . . ?
C22 C21 C37 C38 166.4(2) . . . . ?
C22 C21 C37 O2 -15.8(4) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C22 C35 C36 C25 -1.1(3) . . . . ?
C22 C35 C36 C29 178.4(2) . . . . ?
C23 C22 C35 C32 -179.1(2) . . . . ?
C23 C22 C35 C36 1.5(3) . . . . ?
C23 C24 C25 C26 -179.6(2) . . . . ?
C23 C24 C25 C36 0.9(3) . . . . ?
C24 C25 C26 C27 -179.6(2) . . . . ?
C24 C25 C36 C29 -179.6(2) . . . . ?
C24 C25 C36 C35 -0.1(3) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C25 C36 C29 0.9(3) . . . . ?
C26 C25 C36 C35 -179.6(2) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C30 -179.8(2) . . . . ?
C27 C28 C29 C36 0.5(4) . . . . ?
C28 C29 C30 C31 -178.5(2) . . . . ?
C28 C29 C36 C25 -1.1(3) . . . . ?
C28 C29 C36 C35 179.4(2) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C30 C29 C36 C25 179.2(2) . . . . ?
C30 C29 C36 C35 -0.3(3) . . . . ?
C30 C31 C32 C33 179.0(2) . . . . ?
C30 C31 C32 C35 -0.7(4) . . . . ?
C31 C32 C33 C34 178.5(2) . . . . ?
C31 C32 C35 C22 -177.9(2) . . . . ?
C31 C32 C35 C36 1.5(3) . . . . ?
C32 C33 C34 C21 -0.8(4) . . . . ?
C32 C35 C36 C25 179.5(2) . . . . ?
C32 C35 C36 C29 -1.0(3) . . . . ?
C33 C32 C35 C22 2.4(3) . . . . ?
C33 C32 C35 C36 -178.1(2) . . . . ?
C34 C21 C22 C23 176.4(2) . . . . ?
C34 C21 C22 C35 -2.2(3) . . . . ?
C34 C21 C37 C38 -16.3(3) . . . . ?
C34 C21 C37 O2 161.6(2) . . . . ?
C35 C22 C23 C24 -0.7(3) . . . . ?
C35 C32 C33 C34 -1.9(4) . . . . ?
C36 C25 C26 C27 -0.2(3) . . . . ?
C36 C29 C30 C31 1.1(4) . . . . ?
C37 C21 C22 C23 -6.3(3) . . . . ?
C37 C21 C22 C35 175.0(2) . . . . ?
C37 C21 C34 C33 -174.6(2) . . . . ?
C41 C42 C43 C44 -179.9(2) . . . . ?
C41 C42 C55 C52 -0.2(3) . . . . ?
C41 C42 C55 C56 179.2(2) . . . . ?
C42 C41 C54 C53 -3.3(3) . . . . ?
C42 C41 C57 C58 -166.3(2) . . . . ?
C42 C41 C57 O3 16.0(4) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
C42 C55 C56 C45 0.9(3) . . . . ?
C42 C55 C56 C49 -178.8(2) . . . . ?
C43 C42 C55 C52 178.5(2) . . . . ?
C43 C42 C55 C56 -2.1(3) . . . . ?
C43 C44 C45 C46 178.9(2) . . . . ?
C43 C44 C45 C56 -1.7(3) . . . . ?
C44 C45 C46 C47 179.1(2) . . . . ?
C44 C45 C56 C49 -179.3(2) . . . . ?
C44 C45 C56 C55 1.0(3) . . . . ?
C45 C46 C47 C48 0.1(4) . . . . ?
C46 C45 C56 C49 0.1(3) . . . . ?
C46 C45 C56 C55 -179.6(2) . . . . ?
C46 C47 C48 C49 0.4(4) . . . . ?
C47 C48 C49 C50 179.6(2) . . . . ?
C47 C48 C49 C56 -0.6(4) . . . . ?
C48 C49 C50 C51 180.0(2) . . . . ?
C48 C49 C56 C45 0.3(3) . . . . ?
C48 C49 C56 C55 180.0(2) . . . . ?
C49 C50 C51 C52 -0.6(4) . . . . ?
C50 C49 C56 C45 -179.8(2) . . . . ?
C50 C49 C56 C55 -0.2(3) . . . . ?
C50 C51 C52 C53 -178.6(2) . . . . ?
C50 C51 C52 C55 1.1(4) . . . . ?
C51 C52 C53 C54 -178.7(2) . . . . ?
C51 C52 C55 C42 178.3(2) . . . . ?
C51 C52 C55 C56 -1.1(3) . . . . ?
C52 C53 C54 C41 1.0(4) . . . . ?
C52 C55 C56 C45 -179.7(2) . . . . ?
C52 C55 C56 C49 0.6(3) . . . . ?
C53 C52 C55 C42 -2.0(3) . . . . ?
C53 C52 C55 C56 178.6(2) . . . . ?
C54 C41 C42 C43 -175.9(2) . . . . ?
C54 C41 C42 C55 2.8(3) . . . . ?
C54 C41 C57 C58 17.7(3) . . . . ?
C54 C41 C57 O3 -160.1(2) . . . . ?
C55 C42 C43 C44 1.4(3) . . . . ?
C55 C52 C53 C54 1.6(3) . . . . ?
C56 C45 C46 C47 -0.3(3) . . . . ?
C56 C49 C50 C51 0.1(4) . . . . ?
C57 C41 C42 C43 8.1(3) . . . . ?
C57 C41 C42 C55 -173.2(2) . . . . ?
C57 C41 C54 C53 173.0(2) . . . . ?
C61 C62 C63 C64 -177.0(2) . . . . ?
C61 C62 C75 C72 -1.4(3) . . . . ?
C61 C62 C75 C76 178.1(2) . . . . ?
C62 C61 C74 C73 2.1(4) . . . . ?
C62 C61 C77 C78 162.0(2) . . . . ?
C62 C61 C77 O4 -19.0(4) . . . . ?
C62 C63 C64 C65 -0.6(4) . . . . ?
C62 C75 C76 C65 -1.2(3) . . . . ?
C62 C75 C76 C69 179.5(2) . . . . ?
C63 C62 C75 C72 -178.8(2) . . . . ?
C63 C62 C75 C76 0.7(3) . . . . ?
C63 C64 C65 C66 179.1(2) . . . . ?
C63 C64 C65 C76 0.1(4) . . . . ?
C64 C65 C66 C67 -179.3(2) . . . . ?
C64 C65 C76 C69 -179.9(2) . . . . ?
C64 C65 C76 C75 0.7(3) . . . . ?
C65 C66 C67 C68 -0.6(4) . . . . ?
C66 C65 C76 C69 1.1(3) . . . . ?
C66 C65 C76 C75 -178.2(2) . . . . ?
C66 C67 C68 C69 0.8(4) . . . . ?
C67 C68 C69 C70 179.6(3) . . . . ?
C67 C68 C69 C76 -0.1(4) . . . . ?
C68 C69 C70 C71 -177.6(3) . . . . ?
C68 C69 C76 C65 -0.9(3) . . . . ?
C68 C69 C76 C75 178.5(2) . . . . ?
C69 C70 C71 C72 -0.7(4) . . . . ?
C70 C69 C76 C65 179.4(2) . . . . ?
C70 C69 C76 C75 -1.2(3) . . . . ?
C70 C71 C72 C73 178.8(2) . . . . ?
C70 C71 C72 C75 -1.6(4) . . . . ?
C71 C72 C73 C74 179.8(2) . . . . ?
C71 C72 C75 C62 -178.1(2) . . . . ?
C71 C72 C75 C76 2.4(3) . . . . ?
C72 C73 C74 C61 -2.0(4) . . . . ?
C72 C75 C76 C65 178.4(2) . . . . ?
C72 C75 C76 C69 -1.0(3) . . . . ?
C73 C72 C75 C62 1.6(3) . . . . ?
C73 C72 C75 C76 -178.0(2) . . . . ?
C74 C61 C62 C63 176.8(2) . . . . ?
C74 C61 C62 C75 -0.3(3) . . . . ?
C74 C61 C77 C78 -18.8(3) . . . . ?
C74 C61 C77 O4 160.2(3) . . . . ?
C75 C62 C63 C64 0.1(3) . . . . ?
C75 C72 C73 C74 0.2(3) . . . . ?
C76 C65 C66 C67 -0.4(4) . . . . ?
C76 C69 C70 C71 2.1(4) . . . . ?
C77 C61 C62 C63 -4.0(4) . . . . ?
C77 C61 C62 C75 178.8(2) . . . . ?
C77 C61 C74 C73 -177.1(2) . . . . ?
C82 C81 P1 Au2 -55.4(2) . . . . ?
C82 C81 P1 C83 64.7(2) . . . . ?
C82 C81 P1 C85 178.98(19) . . . . ?
C84 C83 P1 Au2 166.8(2) . . . . ?
C84 C83 P1 C81 43.7(3) . . . . ?
C84 C83 P1 C85 -67.9(2) . . . . ?
C86 C85 P1 Au2 52.1(2) . . . . ?
C86 C85 P1 C81 177.1(2) . . . . ?
C86 C85 P1 C83 -69.8(2) . . . . ?
C92 C91 P2 Au2 56.9(2) . . . . ?
C92 C91 P2 C93 -65.8(2) . . . . ?
C92 C91 P2 C95 -178.53(19) . . . . ?
C94 C93 P2 Au2 -169.44(18) . . . . ?
C94 C93 P2 C91 -43.6(2) . . . . ?
C94 C93 P2 C95 67.5(2) . . . . ?
C96 C95 P2 Au2 -46.4(2) . . . . ?
C96 C95 P2 C91 -172.29(18) . . . . ?
C96 C95 P2 C93 74.8(2) . . . . ?
C102 C101 P3 Au4 47.8(2) . . . . ?
C102 C101 P3 C103 171.78(19) . . . . ?
C102 C101 P3 C105 -77.3(2) . . . . ?
C104 C103 P3 Au4 -53.6(2) . . . . ?
C104 C103 P3 C101 -179.5(2) . . . . ?
C104 C103 P3 C105 66.1(2) . . . . ?
C106 C105 P3 Au4 -64.2(2) . . . . ?
C106 C105 P3 C101 64.2(2) . . . . ?
C106 C105 P3 C103 174.3(2) . . . . ?
C112 C111 P4 Au4 -62.4(2) . . . . ?
C112 C111 P4 C113 174.82(19) . . . . ?
C112 C111 P4 C115 64.8(2) . . . . ?
C114 C113 P4 Au4 -48.6(2) . . . . ?
C114 C113 P4 C111 72.7(2) . . . . ?
C114 C113 P4 C115 -173.1(2) . . . . ?
C116 C115 P4 Au4 47.9(2) . . . . ?
C116 C115 P4 C111 -77.3(2) . . . . ?
C116 C115 P4 C113 171.73(19) . . . . ?

_olex2_date_sample_data_collection 2017-10-27
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.828
