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

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

data_RBINAPAuU6
_database_code_depnum_ccdc_archive 'CCDC 1033824'
_audit_update_record             
;
2014-11-14 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C73 H71 Au2 Cl3 N4 O4 P2'
_chemical_formula_moiety         'C73 H71 Au2 Cl3 N4 O4 P2'
_chemical_formula_weight         1630.63
_chemical_melting_point          ?
_chemical_absolute_configuration rm

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.0678(16)
_cell_length_b                   23.228(4)
_cell_length_c                   27.246(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     7004.5(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25440
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      30.58
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            paleyellow
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3232.00
_exptl_absorpt_coefficient_mu    4.409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_T_max  0.643

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.000
_diffrn_reflns_number            53044
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.991
_diffrn_reflns_theta_full        27.490
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             15240
_reflns_number_gt                12416
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2106
_refine_ls_wR_factor_gt          0.1998
_refine_ls_number_restraints     220
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         15240
_refine_ls_number_parameters     801
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1087P)²+61.4397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         4.24
_refine_diff_density_min         -2.40
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6712 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.069(14)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.82706(5) 0.04612(2) 0.035147(18) 0.03245(14) Uani 1 4 d . . .
Au2 Au 1.08806(5) 0.01367(2) 0.02353(2) 0.03790(15) Uani 1 4 d . . .
Cl1 Cl 0.5051(13) 0.3422(5) 0.3571(7) 0.212(6) Uani 1 4 d . . .
Cl2 Cl 0.3383(11) 0.2469(6) 0.3644(5) 0.194(5) Uani 1 4 d . . .
Cl3 Cl 0.6013(11) 0.2291(5) 0.3499(4) 0.152(4) Uani 1 4 d . . .
P1 P 0.7834(3) 0.08868(13) -0.03820(13) 0.0310(7) Uani 1 4 d . . .
P2 P 1.0275(3) -0.05667(14) -0.02997(15) 0.0350(8) Uani 1 4 d . . .
O1 O 1.0253(15) -0.0658(6) 0.2906(5) 0.076(5) Uani 1 4 d . . .
O2 O 0.7200(14) -0.1767(6) 0.2311(4) 0.069(4) Uani 1 4 d . . .
O41 O 1.1020(13) 0.2875(5) 0.1721(4) 0.057(3) Uani 1 4 d . . .
O42 O 1.4138(14) 0.1852(5) 0.2354(5) 0.068(4) Uani 1 4 d . . .
N1 N 0.9380(13) -0.0388(6) 0.2205(5) 0.049(3) Uani 1 4 d . . .
N2 N 0.8659(15) -0.1221(6) 0.2602(5) 0.054(4) Uani 1 4 d . . .
N41 N 1.1459(14) 0.1998(6) 0.1358(5) 0.045(3) Uani 1 4 d . . .
N42 N 1.2582(13) 0.2355(6) 0.1996(5) 0.047(3) Uani 1 4 d . . .
C1 C 0.952(2) -0.0700(9) 0.2608(6) 0.061(5) Uani 1 4 d . . .
C2 C 0.7841(19) -0.1346(8) 0.2261(7) 0.060(5) Uani 1 4 d . . .
C3 C 0.7779(19) -0.0930(7) 0.1872(7) 0.054(5) Uani 1 4 d . . .
C4 C 0.8520(16) -0.0461(8) 0.1826(6) 0.049(4) Uani 1 4 d . . .
C5 C 1.010(2) 0.0138(8) 0.2192(6) 0.056(4) Uani 1 4 d . . .
C6 C 0.9564(19) 0.0612(8) 0.2486(7) 0.057(5) Uani 1 4 d . . .
C7 C 1.029(3) 0.1160(9) 0.2595(8) 0.079(7) Uani 1 4 d . . .
C8 C 0.947(5) 0.162(2) 0.2903(18) 0.174(10) Uani 1 4 d . . .
C9 C 1.043(4) 0.1995(19) 0.3093(17) 0.178(10) Uani 1 4 d . . .
C10 C 0.982(3) 0.240(2) 0.3449(15) 0.185(10) Uani 1 4 d . . .
C11 C 1.054(4) 0.2808(14) 0.3772(15) 0.190(10) Uani 1 4 d . . .
C12 C 1.124(4) 0.256(2) 0.4213(15) 0.197(11) Uani 1 4 d . . .
C13 C 0.8547(16) -0.0115(7) 0.1415(6) 0.045(4) Uani 1 4 d . . .
C14 C 0.8431(15) 0.0109(7) 0.1045(5) 0.041(3) Uani 1 4 d . . .
C15 C 0.8330(15) 0.0596(6) -0.0962(5) 0.037(3) Uani 1 4 d . . .
C16 C 0.8679(13) 0.0963(8) -0.1347(6) 0.045(4) Uani 1 4 d . . .
C17 C 0.8879(14) 0.0763(7) -0.1821(5) 0.042(4) Uani 1 4 d . . .
C18 C 0.8759(14) 0.0162(8) -0.1931(6) 0.047(4) Uani 1 4 d . . .
C19 C 0.8960(17) -0.0040(10) -0.2417(6) 0.063(6) Uani 1 4 d . . .
C20 C 0.8880(15) -0.0611(10) -0.2510(7) 0.059(6) Uani 1 4 d . . .
C21 C 0.8610(19) -0.1039(11) -0.2132(8) 0.077(7) Uani 1 4 d . . .
C22 C 0.8410(16) -0.0805(8) -0.1649(6) 0.051(4) Uani 1 4 d . . .
C23 C 0.8494(14) -0.0230(8) -0.1550(5) 0.045(4) Uani 1 4 d . . .
C24 C 0.8245(12) 0.0000(5) -0.1047(4) 0.029(3) Uani 1 4 d . . .
C25 C 0.8512(14) 0.1596(5) -0.0377(5) 0.037(3) Uani 1 4 d . . .
C26 C 0.7839(14) 0.2104(6) -0.0403(7) 0.046(4) Uani 1 4 d . . .
C27 C 0.8412(17) 0.2635(6) -0.0373(7) 0.053(4) Uani 1 4 d . . .
C28 C 0.9665(14) 0.2666(6) -0.0327(6) 0.043(4) Uani 1 4 d . . .
C29 C 1.0371(17) 0.2152(6) -0.0317(6) 0.048(4) Uani 1 4 d . . .
C30 C 0.9775(14) 0.1638(7) -0.0343(6) 0.044(3) Uani 1 4 d . . .
C31 C 0.6225(13) 0.0973(6) -0.0450(5) 0.034(3) Uani 1 4 d . . .
C32 C 0.5434(15) 0.0799(6) -0.0091(6) 0.042(4) Uani 1 4 d . . .
C33 C 0.4206(18) 0.0876(7) -0.0132(7) 0.054(4) Uani 1 4 d . . .
C34 C 0.3747(15) 0.1100(7) -0.0552(8) 0.052(5) Uani 1 4 d . . .
C35 C 0.4498(16) 0.1240(7) -0.0932(7) 0.051(4) Uani 1 4 d . . .
C36 C 0.5738(16) 0.1204(7) -0.0876(6) 0.046(4) Uani 1 4 d . . .
C41 C 1.1670(19) 0.2434(6) 0.1699(5) 0.046(4) Uani 1 4 d . . .
C42 C 1.3357(17) 0.1890(6) 0.2039(6) 0.043(4) Uani 1 4 d . . .
C43 C 1.3100(19) 0.1475(7) 0.1674(7) 0.058(5) Uani 1 4 d . . .
C44 C 1.2156(16) 0.1517(7) 0.1359(7) 0.051(4) Uani 1 4 d . . .
C45 C 1.0356(17) 0.2033(8) 0.1059(7) 0.050(4) Uani 1 4 d . . .
C46 C 0.9281(17) 0.1823(7) 0.1315(6) 0.050(4) Uani 1 4 d . . .
C47 C 0.8148(19) 0.1899(9) 0.0998(8) 0.065(5) Uani 1 4 d . . .
C48 C 0.707(3) 0.1725(12) 0.1237(10) 0.092(6) Uani 1 4 d . . .
C49 C 0.679(3) 0.2055(9) 0.1739(10) 0.099(5) Uani 1 4 d . . .
C50 C 0.658(3) 0.2702(9) 0.1671(8) 0.107(5) Uani 1 4 d . . .
C51 C 0.645(3) 0.3066(11) 0.2138(11) 0.118(6) Uani 1 4 d . . .
C52 C 0.757(3) 0.3251(15) 0.2411(11) 0.128(7) Uani 1 4 d . . .
C53 C 1.1793(16) 0.1085(7) 0.0981(6) 0.046(4) Uani 1 4 d . . .
C54 C 1.1498(13) 0.0723(7) 0.0713(7) 0.044(4) Uani 1 4 d . . .
C55 C 0.8655(12) -0.0671(5) -0.0329(6) 0.034(3) Uani 1 4 d . . .
C56 C 0.8133(15) -0.1016(6) 0.0067(6) 0.040(3) Uani 1 4 d . . .
C57 C 0.6932(17) -0.1101(6) 0.0084(6) 0.050(4) Uani 1 4 d . . .
C58 C 0.6160(13) -0.0888(6) -0.0239(6) 0.038(3) Uani 1 4 d . . .
C59 C 0.4887(15) -0.1032(8) -0.0250(7) 0.055(4) Uani 1 4 d . . .
C60 C 0.4104(18) -0.0779(9) -0.0592(8) 0.065(5) Uani 1 4 d . . .
C61 C 0.4593(14) -0.0454(8) -0.0962(7) 0.048(4) Uani 1 4 d . . .
C62 C 0.5737(15) -0.0340(6) -0.0991(5) 0.041(4) Uani 1 4 d . . .
C63 C 0.6624(16) -0.0544(6) -0.0631(5) 0.039(3) Uani 1 4 d . . .
C64 C 0.7905(12) -0.0408(4) -0.0663(4) 0.027(3) Uani 1 4 d . . .
C65 C 1.0851(15) -0.1252(6) -0.0107(5) 0.045(4) Uani 1 4 d . . .
C66 C 1.0271(15) -0.1800(6) -0.0290(6) 0.062(5) Uani 1 4 d . . .
C67 C 1.077(2) -0.2331(7) -0.0123(7) 0.079(5) Uani 1 4 d . . .
C68 C 1.174(2) -0.2323(7) 0.0169(8) 0.075(5) Uani 1 4 d . . .
C69 C 1.2219(18) -0.1850(8) 0.0338(7) 0.068(5) Uani 1 4 d . . .
C70 C 1.1816(15) -0.1301(7) 0.0205(6) 0.053(4) Uani 1 4 d . . .
C71 C 1.0889(14) -0.0445(7) -0.0899(5) 0.038(3) Uani 1 4 d . . .
C72 C 1.1294(14) 0.0103(7) -0.1063(6) 0.041(3) Uani 1 4 d . . .
C73 C 1.1770(19) 0.0219(10) -0.1489(7) 0.062(5) Uani 1 4 d . . .
C74 C 1.1888(17) -0.0221(9) -0.1822(7) 0.060(5) Uani 1 4 d . . .
C75 C 1.1544(17) -0.0801(10) -0.1711(9) 0.067(5) Uani 1 4 d . . .
C76 C 1.0999(17) -0.0925(8) -0.1239(5) 0.049(4) Uani 1 4 d . . .
C81 C 0.4732(16) 0.2703(7) 0.3352(9) 0.111(7) Uani 1 4 d . . .
H2 H 0.868(5) -0.145(2) 0.2881(13) 0.04(2) Uiso 1 4 d . . .
H3 H 0.7177 -0.09843 0.16277 0.0653 Uiso 1 4 calc R . .
H5A H 1.01888 0.02661 0.18476 0.0675 Uiso 1 4 calc R . .
H5B H 1.09218 0.00527 0.23199 0.0675 Uiso 1 4 calc R . .
H6A H 0.93191 0.04462 0.28058 0.0681 Uiso 1 4 calc R . .
H6B H 0.8814 0.07325 0.2317 0.0681 Uiso 1 4 calc R . .
H7A H 1.05597 0.1337 0.22828 0.0953 Uiso 1 4 calc R . .
H7B H 1.10218 0.10594 0.27876 0.0953 Uiso 1 4 calc R . .
H8A H 0.89088 0.18332 0.26874 0.2090 Uiso 1 4 calc R . .
H8B H 0.90178 0.14328 0.3171 0.2090 Uiso 1 4 calc R . .
H9A H 1.08092 0.22145 0.28224 0.2136 Uiso 1 4 calc R . .
H9B H 1.10574 0.17652 0.32605 0.2136 Uiso 1 4 calc R . .
H10A H 0.93241 0.21559 0.36716 0.2222 Uiso 1 4 calc R . .
H10B H 0.9247 0.26353 0.3257 0.2222 Uiso 1 4 calc R . .
H11A H 0.99752 0.31022 0.39005 0.2282 Uiso 1 4 calc R . .
H11B H 1.11283 0.30105 0.35598 0.2282 Uiso 1 4 calc R . .
H12A H 1.18181 0.22683 0.40968 0.2369 Uiso 1 4 calc R . .
H12B H 1.06739 0.23796 0.44432 0.2369 Uiso 1 4 calc R . .
H12C H 1.1681 0.28684 0.43799 0.2369 Uiso 1 4 calc R . .
H16 H 0.87816 0.13616 -0.12813 0.0539 Uiso 1 4 calc R . .
H17 H 0.90974 0.10253 -0.20729 0.0500 Uiso 1 4 calc R . .
H19 H 0.91489 0.02228 -0.26726 0.0754 Uiso 1 4 calc R . .
H20 H 0.90039 -0.07401 -0.28368 0.0707 Uiso 1 4 calc R . .
H21 H 0.85704 -0.144 -0.21994 0.0922 Uiso 1 4 calc R . .
H22 H 0.82124 -0.10612 -0.13896 0.0612 Uiso 1 4 calc R . .
H26 H 0.69869 0.20867 -0.04421 0.0554 Uiso 1 4 calc R . .
H27 H 0.79475 0.29785 -0.03839 0.0633 Uiso 1 4 calc R . .
H28 H 1.005 0.30302 -0.03025 0.0514 Uiso 1 4 calc R . .
H29 H 1.12267 0.21663 -0.02934 0.0578 Uiso 1 4 calc R . .
H30 H 1.02361 0.12932 -0.03383 0.0526 Uiso 1 4 calc R . .
H32 H 0.57466 0.06198 0.01954 0.0498 Uiso 1 4 calc R . .
H33 H 0.3686 0.07741 0.01318 0.0649 Uiso 1 4 calc R . .
H34 H 0.29013 0.11607 -0.05817 0.0629 Uiso 1 4 calc R . .
H35 H 0.41668 0.13608 -0.1237 0.0615 Uiso 1 4 calc R . .
H36 H 0.6257 0.13386 -0.11288 0.0556 Uiso 1 4 calc R . .
H42 H 1.268(4) 0.2640(16) 0.2233(17) 0.047(7) Uiso 1 4 d . . .
H43 H 1.36167 0.11499 0.16479 0.0701 Uiso 1 4 calc R . .
H45A H 1.02229 0.24386 0.09609 0.0594 Uiso 1 4 calc R . .
H45B H 1.04716 0.18046 0.07554 0.0594 Uiso 1 4 calc R . .
H46A H 0.91809 0.20372 0.16268 0.0600 Uiso 1 4 calc R . .
H46B H 0.93869 0.14103 0.13961 0.0600 Uiso 1 4 calc R . .
H47A H 0.80747 0.23088 0.09044 0.0774 Uiso 1 4 calc R . .
H47B H 0.82443 0.16715 0.06935 0.0774 Uiso 1 4 calc R . .
H48A H 0.71206 0.13071 0.1306 0.1105 Uiso 1 4 calc R . .
H48B H 0.63837 0.17857 0.101 0.1105 Uiso 1 4 calc R . .
H49A H 0.60648 0.18823 0.18927 0.1191 Uiso 1 4 calc R . .
H49B H 0.74774 0.19976 0.19672 0.1191 Uiso 1 4 calc R . .
H50A H 0.72614 0.28595 0.14778 0.1289 Uiso 1 4 calc R . .
H50B H 0.58382 0.27534 0.14726 0.1289 Uiso 1 4 calc R . .
H51A H 0.59967 0.3418 0.2049 0.1420 Uiso 1 4 calc R . .
H51B H 0.59386 0.28462 0.23699 0.1420 Uiso 1 4 calc R . .
H52A H 0.80881 0.34767 0.21925 0.1535 Uiso 1 4 calc R . .
H52B H 0.80085 0.29102 0.25253 0.1535 Uiso 1 4 calc R . .
H52C H 0.73365 0.34871 0.26943 0.1535 Uiso 1 4 calc R . .
H56 H 0.86408 -0.11794 0.03108 0.0479 Uiso 1 4 calc R . .
H57 H 0.66185 -0.13283 0.03444 0.0602 Uiso 1 4 calc R . .
H59 H 0.45782 -0.13038 -0.00214 0.0656 Uiso 1 4 calc R . .
H60 H 0.32543 -0.08309 -0.05676 0.0778 Uiso 1 4 calc R . .
H61 H 0.40712 -0.03063 -0.12084 0.0580 Uiso 1 4 calc R . .
H62 H 0.60144 -0.0113 -0.12579 0.0495 Uiso 1 4 calc R . .
H66 H 0.9602 -0.17919 -0.05087 0.0741 Uiso 1 4 calc R . .
H67 H 1.04165 -0.26865 -0.02188 0.0942 Uiso 1 4 calc R . .
H68 H 1.20955 -0.26797 0.02589 0.0898 Uiso 1 4 calc R . .
H69 H 1.28736 -0.18791 0.05623 0.0817 Uiso 1 4 calc R . .
H70 H 1.22064 -0.09675 0.03288 0.0641 Uiso 1 4 calc R . .
H72 H 1.12095 0.04154 -0.08405 0.0495 Uiso 1 4 calc R . .
H73 H 1.20289 0.05981 -0.15668 0.0742 Uiso 1 4 calc R . .
H74 H 1.221 -0.01378 -0.21375 0.0714 Uiso 1 4 calc R . .
H75 H 1.167 -0.10998 -0.19429 0.0804 Uiso 1 4 calc R . .
H76 H 1.07284 -0.13009 -0.11551 0.0593 Uiso 1 4 calc R . .
H81 H 0.46141 0.27097 0.29879 0.1332 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 P1 2.281(4) yes . .
Au1 C14 2.066(14) yes . .
Au2 P2 2.290(4) yes . .
Au2 C54 2.003(17) yes . .
Cl1 C81 1.81(2) yes . .
Cl2 C81 1.78(2) yes . .
Cl3 C81 1.76(2) yes . .
P1 C15 1.805(15) yes . .
P1 C25 1.809(13) yes . .
P1 C31 1.802(15) yes . .
P2 C55 1.811(14) yes . .
P2 C65 1.793(15) yes . .
P2 C71 1.792(14) yes . .
O1 C1 1.15(3) yes . .
O2 C2 1.22(2) yes . .
O41 C41 1.25(2) yes . .
O42 C42 1.22(2) yes . .
N1 C1 1.32(2) yes . .
N1 C4 1.41(2) yes . .
N1 C5 1.46(2) yes . .
N2 C1 1.54(3) yes . .
N2 C2 1.33(2) yes . .
N41 C41 1.395(19) yes . .
N41 C44 1.36(2) yes . .
N41 C45 1.47(2) yes . .
N42 C41 1.31(2) yes . .
N42 C42 1.38(2) yes . .
C2 C3 1.44(3) yes . .
C3 C4 1.37(3) yes . .
C4 C13 1.38(2) yes . .
C5 C6 1.49(3) yes . .
C6 C7 1.54(3) yes . .
C7 C8 1.63(5) yes . .
C8 C9 1.46(7) yes . .
C9 C10 1.51(6) yes . .
C10 C11 1.53(6) yes . .
C11 C12 1.54(6) yes . .
C13 C14 1.14(2) yes . .
C15 C16 1.41(2) yes . .
C15 C24 1.405(18) yes . .
C16 C17 1.39(2) yes . .
C17 C18 1.43(3) yes . .
C18 C19 1.42(3) yes . .
C18 C23 1.41(2) yes . .
C19 C20 1.35(3) yes . .
C20 C21 1.46(3) yes . .
C21 C22 1.44(3) yes . .
C22 C23 1.37(3) yes . .
C23 C24 1.498(19) yes . .
C24 C64 1.460(17) yes . .
C25 C26 1.40(2) yes . .
C25 C30 1.40(2) yes . .
C26 C27 1.39(2) yes . .
C27 C28 1.39(2) yes . .
C28 C29 1.43(2) yes . .
C29 C30 1.36(2) yes . .
C31 C32 1.37(2) yes . .
C31 C36 1.39(2) yes . .
C32 C33 1.38(3) yes . .
C33 C34 1.36(3) yes . .
C34 C35 1.37(3) yes . .
C35 C36 1.38(2) yes . .
C42 C43 1.41(2) yes . .
C43 C44 1.36(3) yes . .
C44 C53 1.49(2) yes . .
C45 C46 1.46(3) yes . .
C46 C47 1.53(3) yes . .
C47 C48 1.42(4) yes . .
C48 C49 1.60(4) yes . .
C49 C50 1.53(3) yes . .
C50 C51 1.53(4) yes . .
C51 C52 1.51(4) yes . .
C53 C54 1.16(2) yes . .
C55 C56 1.46(2) yes . .
C55 C64 1.375(19) yes . .
C56 C57 1.34(3) yes . .
C57 C58 1.32(2) yes . .
C58 C59 1.45(2) yes . .
C58 C63 1.43(2) yes . .
C59 C60 1.40(3) yes . .
C60 C61 1.37(3) yes . .
C61 C62 1.30(2) yes . .
C62 C63 1.47(2) yes . .
C63 C64 1.46(2) yes . .
C65 C66 1.51(2) yes . .
C65 C70 1.37(2) yes . .
C66 C67 1.42(2) yes . .
C67 C68 1.34(3) yes . .
C68 C69 1.31(3) yes . .
C69 C70 1.40(2) yes . .
C71 C72 1.42(2) yes . .
C71 C76 1.45(2) yes . .
C72 C73 1.30(2) yes . .
C73 C74 1.37(3) yes . .
C74 C75 1.43(3) yes . .
C75 C76 1.45(3) yes . .
N2 H2 0.93(4) no . .
N42 H42 0.93(4) no . .
C3 H3 0.950 no . .
C5 H5A 0.990 no . .
C5 H5B 0.990 no . .
C6 H6A 0.990 no . .
C6 H6B 0.990 no . .
C7 H7A 0.990 no . .
C7 H7B 0.990 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C9 H9A 0.990 no . .
C9 H9B 0.990 no . .
C10 H10A 0.990 no . .
C10 H10B 0.990 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C43 H43 0.950 no . .
C45 H45A 0.990 no . .
C45 H45B 0.990 no . .
C46 H46A 0.990 no . .
C46 H46B 0.990 no . .
C47 H47A 0.990 no . .
C47 H47B 0.990 no . .
C48 H48A 0.990 no . .
C48 H48B 0.990 no . .
C49 H49A 0.990 no . .
C49 H49B 0.990 no . .
C50 H50A 0.990 no . .
C50 H50B 0.990 no . .
C51 H51A 0.990 no . .
C51 H51B 0.990 no . .
C52 H52A 0.980 no . .
C52 H52B 0.980 no . .
C52 H52C 0.980 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C59 H59 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C66 H66 0.950 no . .
C67 H67 0.950 no . .
C68 H68 0.950 no . .
C69 H69 0.950 no . .
C70 H70 0.950 no . .
C72 H72 0.950 no . .
C73 H73 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C76 H76 0.950 no . .
C81 H81 1.000 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P1 Au1 C14 172.2(5) yes . . .
P2 Au2 C54 176.5(4) yes . . .
Au1 P1 C15 122.7(5) yes . . .
Au1 P1 C25 107.5(5) yes . . .
Au1 P1 C31 110.3(5) yes . . .
C15 P1 C25 102.8(7) yes . . .
C15 P1 C31 104.6(7) yes . . .
C25 P1 C31 108.0(7) yes . . .
Au2 P2 C55 114.4(5) yes . . .
Au2 P2 C65 110.0(5) yes . . .
Au2 P2 C71 110.9(5) yes . . .
C55 P2 C65 104.3(7) yes . . .
C55 P2 C71 110.9(7) yes . . .
C65 P2 C71 105.8(7) yes . . .
C1 N1 C4 128.0(16) yes . . .
C1 N1 C5 114.6(15) yes . . .
C4 N1 C5 116.9(14) yes . . .
C1 N2 C2 126.8(14) yes . . .
C41 N41 C44 120.1(15) yes . . .
C41 N41 C45 117.9(14) yes . . .
C44 N41 C45 121.3(14) yes . . .
C41 N42 C42 129.8(13) yes . . .
O1 C1 N1 128(2) yes . . .
O1 C1 N2 120.6(17) yes . . .
N1 C1 N2 110.7(15) yes . . .
O2 C2 N2 119.6(17) yes . . .
O2 C2 C3 126.6(18) yes . . .
N2 C2 C3 113.7(16) yes . . .
C2 C3 C4 125.0(18) yes . . .
N1 C4 C3 115.6(15) yes . . .
N1 C4 C13 120.6(16) yes . . .
C3 C4 C13 123.4(16) yes . . .
N1 C5 C6 112.7(16) yes . . .
C5 C6 C7 120.5(18) yes . . .
C6 C7 C8 111(3) yes . . .
C7 C8 C9 100(4) yes . . .
C8 C9 C10 106(4) yes . . .
C9 C10 C11 122(3) yes . . .
C10 C11 C12 119(3) yes . . .
C4 C13 C14 168.7(18) yes . . .
Au1 C14 C13 175.8(14) yes . . .
P1 C15 C16 120.7(11) yes . . .
P1 C15 C24 119.4(10) yes . . .
C16 C15 C24 119.6(13) yes . . .
C15 C16 C17 122.3(16) yes . . .
C16 C17 C18 120.4(15) yes . . .
C17 C18 C19 120.1(17) yes . . .
C17 C18 C23 119.6(15) yes . . .
C19 C18 C23 120.3(18) yes . . .
C18 C19 C20 119.2(18) yes . . .
C19 C20 C21 123.2(18) yes . . .
C20 C21 C22 115(2) yes . . .
C21 C22 C23 122.7(17) yes . . .
C18 C23 C22 119.9(15) yes . . .
C18 C23 C24 118.7(15) yes . . .
C22 C23 C24 121.3(14) yes . . .
C15 C24 C23 119.3(12) yes . . .
C15 C24 C64 122.6(11) yes . . .
C23 C24 C64 118.0(12) yes . . .
P1 C25 C26 123.2(12) yes . . .
P1 C25 C30 118.5(11) yes . . .
C26 C25 C30 118.3(13) yes . . .
C25 C26 C27 120.3(15) yes . . .
C26 C27 C28 120.4(14) yes . . .
C27 C28 C29 120.2(13) yes . . .
C28 C29 C30 117.8(16) yes . . .
C25 C30 C29 123.1(15) yes . . .
P1 C31 C32 121.6(11) yes . . .
P1 C31 C36 120.8(11) yes . . .
C32 C31 C36 117.5(14) yes . . .
C31 C32 C33 122.3(15) yes . . .
C32 C33 C34 119.2(17) yes . . .
C33 C34 C35 120.2(16) yes . . .
C34 C35 C36 120.3(17) yes . . .
C31 C36 C35 120.1(15) yes . . .
O41 C41 N41 122.1(16) yes . . .
O41 C41 N42 121.9(14) yes . . .
N41 C41 N42 116.1(14) yes . . .
O42 C42 N42 123.7(14) yes . . .
O42 C42 C43 125.9(15) yes . . .
N42 C42 C43 110.4(15) yes . . .
C42 C43 C44 123.5(17) yes . . .
N41 C44 C43 119.9(16) yes . . .
N41 C44 C53 113.5(15) yes . . .
C43 C44 C53 126.6(16) yes . . .
N41 C45 C46 113.0(14) yes . . .
C45 C46 C47 110.9(15) yes . . .
C46 C47 C48 113.4(19) yes . . .
C47 C48 C49 115(2) yes . . .
C48 C49 C50 113(2) yes . . .
C49 C50 C51 117(2) yes . . .
C50 C51 C52 119(2) yes . . .
C44 C53 C54 175.3(18) yes . . .
Au2 C54 C53 175.6(14) yes . . .
P2 C55 C56 115.6(11) yes . . .
P2 C55 C64 124.6(11) yes . . .
C56 C55 C64 119.5(12) yes . . .
C55 C56 C57 119.8(14) yes . . .
C56 C57 C58 124.0(15) yes . . .
C57 C58 C59 123.6(15) yes . . .
C57 C58 C63 118.3(15) yes . . .
C59 C58 C63 117.7(14) yes . . .
C58 C59 C60 121.2(16) yes . . .
C59 C60 C61 118.4(17) yes . . .
C60 C61 C62 122.9(17) yes . . .
C61 C62 C63 123.2(15) yes . . .
C58 C63 C62 116.1(14) yes . . .
C58 C63 C64 121.1(13) yes . . .
C62 C63 C64 122.8(12) yes . . .
C24 C64 C55 127.3(13) yes . . .
C24 C64 C63 115.8(11) yes . . .
C55 C64 C63 116.9(11) yes . . .
P2 C65 C66 120.0(11) yes . . .
P2 C65 C70 122.3(11) yes . . .
C66 C65 C70 117.7(13) yes . . .
C65 C66 C67 117.3(15) yes . . .
C66 C67 C68 119.3(16) yes . . .
C67 C68 C69 123.3(18) yes . . .
C68 C69 C70 123.1(18) yes . . .
C65 C70 C69 119.2(15) yes . . .
P2 C71 C72 123.1(11) yes . . .
P2 C71 C76 119.4(12) yes . . .
C72 C71 C76 117.5(13) yes . . .
C71 C72 C73 126.3(16) yes . . .
C72 C73 C74 118(2) yes . . .
C73 C74 C75 122.3(18) yes . . .
C74 C75 C76 119.1(19) yes . . .
C71 C76 C75 116.5(16) yes . . .
Cl1 C81 Cl2 107.4(13) yes . . .
Cl1 C81 Cl3 105.7(12) yes . . .
Cl2 C81 Cl3 114.0(13) yes . . .
C1 N2 H2 115(3) no . . .
C2 N2 H2 118(3) no . . .
C41 N42 H42 115(3) no . . .
C42 N42 H42 115(3) no . . .
C2 C3 H3 117.490 no . . .
C4 C3 H3 117.493 no . . .
N1 C5 H5A 109.063 no . . .
N1 C5 H5B 109.044 no . . .
C6 C5 H5A 109.054 no . . .
C6 C5 H5B 109.048 no . . .
H5A C5 H5B 107.823 no . . .
C5 C6 H6A 107.206 no . . .
C5 C6 H6B 107.205 no . . .
C7 C6 H6A 107.214 no . . .
C7 C6 H6B 107.207 no . . .
H6A C6 H6B 106.844 no . . .
C6 C7 H7A 109.537 no . . .
C6 C7 H7B 109.533 no . . .
C8 C7 H7A 109.542 no . . .
C8 C7 H7B 109.520 no . . .
H7A C7 H7B 108.096 no . . .
C7 C8 H8A 111.798 no . . .
C7 C8 H8B 111.819 no . . .
C9 C8 H8A 111.792 no . . .
C9 C8 H8B 111.805 no . . .
H8A C8 H8B 109.541 no . . .
C8 C9 H9A 110.577 no . . .
C8 C9 H9B 110.568 no . . .
C10 C9 H9A 110.554 no . . .
C10 C9 H9B 110.567 no . . .
H9A C9 H9B 108.717 no . . .
C9 C10 H10A 106.900 no . . .
C9 C10 H10B 106.904 no . . .
C11 C10 H10A 106.903 no . . .
C11 C10 H10B 106.907 no . . .
H10A C10 H10B 106.699 no . . .
C10 C11 H11A 107.677 no . . .
C10 C11 H11B 107.680 no . . .
C12 C11 H11A 107.666 no . . .
C12 C11 H11B 107.674 no . . .
H11A C11 H11B 107.090 no . . .
C11 C12 H12A 109.480 no . . .
C11 C12 H12B 109.476 no . . .
C11 C12 H12C 109.467 no . . .
H12A C12 H12B 109.467 no . . .
H12A C12 H12C 109.470 no . . .
H12B C12 H12C 109.465 no . . .
C15 C16 H16 118.870 no . . .
C17 C16 H16 118.869 no . . .
C16 C17 H17 119.822 no . . .
C18 C17 H17 119.824 no . . .
C18 C19 H19 120.412 no . . .
C20 C19 H19 120.417 no . . .
C19 C20 H20 118.390 no . . .
C21 C20 H20 118.387 no . . .
C20 C21 H21 122.660 no . . .
C22 C21 H21 122.654 no . . .
C21 C22 H22 118.644 no . . .
C23 C22 H22 118.661 no . . .
C25 C26 H26 119.875 no . . .
C27 C26 H26 119.863 no . . .
C26 C27 H27 119.820 no . . .
C28 C27 H27 119.809 no . . .
C27 C28 H28 119.926 no . . .
C29 C28 H28 119.909 no . . .
C28 C29 H29 121.119 no . . .
C30 C29 H29 121.124 no . . .
C25 C30 H30 118.451 no . . .
C29 C30 H30 118.448 no . . .
C31 C32 H32 118.832 no . . .
C33 C32 H32 118.833 no . . .
C32 C33 H33 120.400 no . . .
C34 C33 H33 120.403 no . . .
C33 C34 H34 119.903 no . . .
C35 C34 H34 119.906 no . . .
C34 C35 H35 119.861 no . . .
C36 C35 H35 119.856 no . . .
C31 C36 H36 119.950 no . . .
C35 C36 H36 119.957 no . . .
C42 C43 H43 118.274 no . . .
C44 C43 H43 118.276 no . . .
N41 C45 H45A 108.970 no . . .
N41 C45 H45B 108.978 no . . .
C46 C45 H45A 108.975 no . . .
C46 C45 H45B 108.986 no . . .
H45A C45 H45B 107.771 no . . .
C45 C46 H46A 109.456 no . . .
C45 C46 H46B 109.451 no . . .
C47 C46 H46A 109.461 no . . .
C47 C46 H46B 109.459 no . . .
H46A C46 H46B 108.045 no . . .
C46 C47 H47A 108.896 no . . .
C46 C47 H47B 108.881 no . . .
C48 C47 H47A 108.888 no . . .
C48 C47 H47B 108.884 no . . .
H47A C47 H47B 107.722 no . . .
C47 C48 H48A 108.573 no . . .
C47 C48 H48B 108.565 no . . .
C49 C48 H48A 108.571 no . . .
C49 C48 H48B 108.577 no . . .
H48A C48 H48B 107.550 no . . .
C48 C49 H49A 108.921 no . . .
C48 C49 H49B 108.908 no . . .
C50 C49 H49A 108.910 no . . .
C50 C49 H49B 108.923 no . . .
H49A C49 H49B 107.744 no . . .
C49 C50 H50A 108.062 no . . .
C49 C50 H50B 108.063 no . . .
C51 C50 H50A 108.048 no . . .
C51 C50 H50B 108.041 no . . .
H50A C50 H50B 107.284 no . . .
C50 C51 H51A 107.466 no . . .
C50 C51 H51B 107.473 no . . .
C52 C51 H51A 107.484 no . . .
C52 C51 H51B 107.480 no . . .
H51A C51 H51B 106.979 no . . .
C51 C52 H52A 109.473 no . . .
C51 C52 H52B 109.482 no . . .
C51 C52 H52C 109.471 no . . .
H52A C52 H52B 109.474 no . . .
H52A C52 H52C 109.467 no . . .
H52B C52 H52C 109.460 no . . .
C55 C56 H56 120.087 no . . .
C57 C56 H56 120.094 no . . .
C56 C57 H57 117.991 no . . .
C58 C57 H57 117.984 no . . .
C58 C59 H59 119.422 no . . .
C60 C59 H59 119.426 no . . .
C59 C60 H60 120.824 no . . .
C61 C60 H60 120.823 no . . .
C60 C61 H61 118.558 no . . .
C62 C61 H61 118.541 no . . .
C61 C62 H62 118.403 no . . .
C63 C62 H62 118.392 no . . .
C65 C66 H66 121.350 no . . .
C67 C66 H66 121.332 no . . .
C66 C67 H67 120.357 no . . .
C68 C67 H67 120.353 no . . .
C67 C68 H68 118.353 no . . .
C69 C68 H68 118.355 no . . .
C68 C69 H69 118.444 no . . .
C70 C69 H69 118.462 no . . .
C65 C70 H70 120.408 no . . .
C69 C70 H70 120.420 no . . .
C71 C72 H72 116.840 no . . .
C73 C72 H72 116.857 no . . .
C72 C73 H73 120.852 no . . .
C74 C73 H73 120.837 no . . .
C73 C74 H74 118.872 no . . .
C75 C74 H74 118.860 no . . .
C74 C75 H75 120.446 no . . .
C76 C75 H75 120.463 no . . .
C71 C76 H76 121.748 no . . .
C75 C76 H76 121.748 no . . .
Cl1 C81 H81 109.846 no . . .
Cl2 C81 H81 109.825 no . . .
Cl3 C81 H81 109.826 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au1 P1 C15 C16 -143.6(8) no . . . .
Au1 P1 C15 C24 43.1(13) no . . . .
Au1 P1 C25 C26 -116.7(10) no . . . .
Au1 P1 C25 C30 63.0(10) no . . . .
Au1 P1 C31 C32 0.5(11) no . . . .
Au1 P1 C31 C36 -177.7(8) no . . . .
C15 P1 C25 C26 112.6(11) no . . . .
C15 P1 C25 C30 -67.8(11) no . . . .
C25 P1 C15 C16 -22.9(13) no . . . .
C25 P1 C15 C24 163.9(11) no . . . .
C15 P1 C31 C32 134.3(10) no . . . .
C15 P1 C31 C36 -43.9(11) no . . . .
C31 P1 C15 C16 89.9(12) no . . . .
C31 P1 C15 C24 -83.3(12) no . . . .
C25 P1 C31 C32 -116.7(10) no . . . .
C25 P1 C31 C36 65.1(11) no . . . .
C31 P1 C25 C26 2.3(13) no . . . .
C31 P1 C25 C30 -178.0(9) no . . . .
Au2 P2 C55 C56 -80.1(8) no . . . .
Au2 P2 C55 C64 93.6(11) no . . . .
Au2 P2 C65 C66 160.1(8) no . . . .
Au2 P2 C65 C70 -20.1(13) no . . . .
Au2 P2 C71 C72 -21.7(13) no . . . .
Au2 P2 C71 C76 157.6(8) no . . . .
C55 P2 C65 C66 37.0(12) no . . . .
C55 P2 C65 C70 -143.3(11) no . . . .
C65 P2 C55 C56 40.1(10) no . . . .
C65 P2 C55 C64 -146.2(10) no . . . .
C55 P2 C71 C72 106.6(11) no . . . .
C55 P2 C71 C76 -74.1(11) no . . . .
C71 P2 C55 C56 153.6(9) no . . . .
C71 P2 C55 C64 -32.8(13) no . . . .
C65 P2 C71 C72 -140.9(11) no . . . .
C65 P2 C71 C76 38.3(12) no . . . .
C71 P2 C65 C66 -80.0(12) no . . . .
C71 P2 C65 C70 99.7(12) no . . . .
C1 N1 C4 C3 -3(3) no . . . .
C1 N1 C4 C13 -176.1(16) no . . . .
C4 N1 C1 O1 175.9(17) no . . . .
C4 N1 C1 N2 5(3) no . . . .
C1 N1 C5 C6 -79.4(19) no . . . .
C5 N1 C1 O1 -13(3) no . . . .
C5 N1 C1 N2 176.3(13) no . . . .
C4 N1 C5 C6 92.6(16) no . . . .
C5 N1 C4 C3 -174.2(14) no . . . .
C5 N1 C4 C13 13(2) no . . . .
C1 N2 C2 O2 -178.1(15) no . . . .
C1 N2 C2 C3 -1(3) no . . . .
C2 N2 C1 O1 -174.2(17) no . . . .
C2 N2 C1 N1 -3(3) no . . . .
C41 N41 C44 C43 -4(2) no . . . .
C41 N41 C44 C53 178.4(13) no . . . .
C44 N41 C41 O41 -177.3(14) no . . . .
C44 N41 C41 N42 2(2) no . . . .
C41 N41 C45 C46 -81.3(17) no . . . .
C45 N41 C41 O41 -7(2) no . . . .
C45 N41 C41 N42 172.4(13) no . . . .
C44 N41 C45 C46 88.8(18) no . . . .
C45 N41 C44 C43 -173.5(13) no . . . .
C45 N41 C44 C53 9(2) no . . . .
C41 N42 C42 O42 -175.3(15) no . . . .
C41 N42 C42 C43 4(2) no . . . .
C42 N42 C41 O41 176.9(14) no . . . .
C42 N42 C41 N41 -3(2) no . . . .
O2 C2 C3 C4 -179.8(17) no . . . .
N2 C2 C3 C4 4(3) no . . . .
C2 C3 C4 N1 -2(3) no . . . .
C2 C3 C4 C13 170.7(16) no . . . .
N1 C5 C6 C7 169.0(13) no . . . .
C5 C6 C7 C8 177.6(15) no . . . .
C6 C7 C8 C9 163(2) no . . . .
C7 C8 C9 C10 -172(3) no . . . .
C8 C9 C10 C11 172(3) no . . . .
C9 C10 C11 C12 -74(5) no . . . .
P1 C15 C16 C17 -169.5(10) no . . . .
P1 C15 C24 C23 171.6(9) no . . . .
P1 C15 C24 C64 -7.5(19) no . . . .
C16 C15 C24 C23 -2(2) no . . . .
C16 C15 C24 C64 179.1(12) no . . . .
C24 C15 C16 C17 4(2) no . . . .
C15 C16 C17 C18 -1(2) no . . . .
C16 C17 C18 C19 179.7(13) no . . . .
C16 C17 C18 C23 -3(2) no . . . .
C17 C18 C19 C20 177.9(14) no . . . .
C17 C18 C23 C22 -178.2(13) no . . . .
C17 C18 C23 C24 5(2) no . . . .
C19 C18 C23 C22 -1(2) no . . . .
C19 C18 C23 C24 -177.9(14) no . . . .
C23 C18 C19 C20 1(2) no . . . .
C18 C19 C20 C21 -1(3) no . . . .
C19 C20 C21 C22 1(3) no . . . .
C20 C21 C22 C23 -1(3) no . . . .
C21 C22 C23 C18 1(3) no . . . .
C21 C22 C23 C24 178.2(15) no . . . .
C18 C23 C24 C15 -3(2) no . . . .
C18 C23 C24 C64 176.6(12) no . . . .
C22 C23 C24 C15 -179.4(13) no . . . .
C22 C23 C24 C64 -0(2) no . . . .
C15 C24 C64 C55 -86.7(17) no . . . .
C15 C24 C64 C63 92.6(15) no . . . .
C23 C24 C64 C55 94.2(15) no . . . .
C23 C24 C64 C63 -86.5(14) no . . . .
P1 C25 C26 C27 176.7(10) no . . . .
P1 C25 C30 C29 -177.3(10) no . . . .
C26 C25 C30 C29 2(2) no . . . .
C30 C25 C26 C27 -3(2) no . . . .
C25 C26 C27 C28 1(3) no . . . .
C26 C27 C28 C29 1(3) no . . . .
C27 C28 C29 C30 -1(2) no . . . .
C28 C29 C30 C25 -0(2) no . . . .
P1 C31 C32 C33 178.2(9) no . . . .
P1 C31 C36 C35 176.6(9) no . . . .
C32 C31 C36 C35 -2(2) no . . . .
C36 C31 C32 C33 -4(2) no . . . .
C31 C32 C33 C34 4(2) no . . . .
C32 C33 C34 C35 1(2) no . . . .
C33 C34 C35 C36 -6(3) no . . . .
C34 C35 C36 C31 6(2) no . . . .
O42 C42 C43 C44 174.1(16) no . . . .
N42 C42 C43 C44 -5(2) no . . . .
C42 C43 C44 N41 5(3) no . . . .
C42 C43 C44 C53 -177.0(15) no . . . .
N41 C45 C46 C47 177.0(12) no . . . .
C45 C46 C47 C48 -177.4(14) no . . . .
C46 C47 C48 C49 58(2) no . . . .
C47 C48 C49 C50 63(3) no . . . .
C48 C49 C50 C51 -173(2) no . . . .
C49 C50 C51 C52 81(3) no . . . .
P2 C55 C56 C57 177.9(8) no . . . .
P2 C55 C64 C24 -0.7(18) no . . . .
P2 C55 C64 C63 180.0(8) no . . . .
C56 C55 C64 C24 172.7(10) no . . . .
C56 C55 C64 C63 -6.6(17) no . . . .
C64 C55 C56 C57 3.9(19) no . . . .
C55 C56 C57 C58 -0(2) no . . . .
C56 C57 C58 C59 172.9(13) no . . . .
C56 C57 C58 C63 -0(2) no . . . .
C57 C58 C59 C60 178.0(14) no . . . .
C57 C58 C63 C62 177.4(12) no . . . .
C57 C58 C63 C64 -2.9(19) no . . . .
C59 C58 C63 C62 3.9(18) no . . . .
C59 C58 C63 C64 -176.4(12) no . . . .
C63 C58 C59 C60 -9(2) no . . . .
C58 C59 C60 C61 9(3) no . . . .
C59 C60 C61 C62 -5(3) no . . . .
C60 C61 C62 C63 -0(3) no . . . .
C61 C62 C63 C58 0(2) no . . . .
C61 C62 C63 C64 -179.2(14) no . . . .
C58 C63 C64 C24 -173.1(10) no . . . .
C58 C63 C64 C55 6.3(17) no . . . .
C62 C63 C64 C24 6.6(17) no . . . .
C62 C63 C64 C55 -174.0(11) no . . . .
P2 C65 C66 C67 -179.9(10) no . . . .
P2 C65 C70 C69 -179.7(10) no . . . .
C66 C65 C70 C69 -0(2) no . . . .
C70 C65 C66 C67 0(2) no . . . .
C65 C66 C67 C68 -2(2) no . . . .
C66 C67 C68 C69 4(3) no . . . .
C67 C68 C69 C70 -4(3) no . . . .
C68 C69 C70 C65 2(3) no . . . .
P2 C71 C72 C73 178.5(11) no . . . .
P2 C71 C76 C75 -177.8(10) no . . . .
C72 C71 C76 C75 1(2) no . . . .
C76 C71 C72 C73 -1(2) no . . . .
C71 C72 C73 C74 1(3) no . . . .
C72 C73 C74 C75 -2(3) no . . . .
C73 C74 C75 C76 3(3) no . . . .
C74 C75 C76 C71 -3(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au1 Au2 3.0021(9) no . .
Au1 C32 3.453(16) no . .
Au1 C55 3.246(14) no . .
Au1 C56 3.521(13) no . .
Au1 C64 3.447(11) no . .
Au2 C14 3.496(16) no . .
Au2 C70 3.498(16) no . .
Au2 C72 3.568(16) no . .
P1 C64 3.105(11) no . .
P2 C24 3.305(13) no . .
O1 C2 3.57(3) no . .
O1 C4 3.54(2) no . .
O1 C5 2.69(2) no . .
O1 C6 3.25(2) no . .
O41 C42 3.56(2) no . .
O41 C44 3.54(2) no . .
O41 C45 2.76(2) no . .
O41 C46 3.30(2) no . .
O42 C41 3.53(2) no . .
O42 C44 3.57(2) no . .
N1 C2 2.81(2) no . .
N1 C14 3.53(2) no . .
N2 C4 2.76(2) no . .
N41 C42 2.81(2) no . .
N41 C54 3.44(2) no . .
N42 C44 2.65(2) no . .
C1 C3 2.83(3) no . .
C1 C6 3.07(3) no . .
C3 C14 3.38(2) no . .
C4 C6 3.28(3) no . .
C5 C13 2.79(2) no . .
C6 C13 3.56(3) no . .
C9 C12 3.44(6) no . .
C15 C18 2.86(2) no . .
C15 C30 3.36(2) no . .
C15 C36 3.21(2) no . .
C15 C55 3.430(19) no . .
C15 C63 3.38(2) no . .
C15 C72 3.49(2) no . .
C16 C23 2.83(3) no . .
C16 C25 3.03(2) no . .
C16 C30 3.38(2) no . .
C16 C36 3.54(2) no . .
C17 C24 2.84(2) no . .
C17 C73 3.56(3) no . .
C18 C21 2.85(3) no . .
C18 C73 3.55(3) no . .
C18 C74 3.59(2) no . .
C19 C22 2.81(3) no . .
C20 C23 2.79(2) no . .
C21 C75 3.49(3) no . .
C22 C63 3.46(2) no . .
C22 C64 2.90(2) no . .
C22 C71 3.52(2) no . .
C22 C75 3.47(3) no . .
C22 C76 3.09(3) no . .
C23 C55 3.48(2) no . .
C23 C62 3.42(2) no . .
C23 C63 3.33(2) no . .
C23 C71 3.23(2) no . .
C23 C72 3.46(2) no . .
C23 C76 3.32(2) no . .
C24 C31 3.570(19) no . .
C24 C62 2.89(2) no . .
C24 C71 3.13(2) no . .
C24 C72 3.38(2) no . .
C25 C28 2.798(19) no . .
C25 C36 3.48(2) no . .
C26 C29 2.81(2) no . .
C26 C31 3.18(2) no . .
C26 C36 3.38(2) no . .
C27 C30 2.76(2) no . .
C31 C34 2.77(2) no . .
C31 C62 3.43(2) no . .
C31 C63 3.586(19) no . .
C32 C35 2.72(2) no . .
C33 C36 2.75(3) no . .
C41 C43 2.73(2) no . .
C41 C46 3.18(3) no . .
C44 C46 3.26(3) no . .
C45 C53 2.72(2) no . .
C45 C54 3.43(2) no . .
C46 C49 3.04(4) no . .
C46 C53 3.39(3) no . .
C47 C50 3.14(3) no . .
C49 C52 3.44(4) no . .
C55 C58 2.82(2) no . .
C55 C66 3.18(2) no . .
C56 C63 2.76(2) no . .
C56 C65 3.09(2) no . .
C56 C66 3.14(2) no . .
C57 C64 2.81(2) no . .
C58 C61 2.81(2) no . .
C59 C62 2.75(2) no . .
C60 C63 2.84(3) no . .
C64 C71 3.37(2) no . .
C65 C68 2.78(2) no . .
C65 C76 3.18(2) no . .
C66 C69 2.76(3) no . .
C66 C76 3.38(2) no . .
C67 C70 2.80(2) no . .
C71 C74 2.80(2) no . .
C72 C75 2.76(3) no . .
C73 C76 2.87(3) no . .
Cl1 O2 3.49(2) no . 3_655
Cl2 O2 3.217(19) no . 3_655
Cl2 C11 3.26(5) no . 1_455
Cl2 C12 2.84(5) no . 1_455
Cl2 C67 3.50(2) no . 4_655
Cl3 C21 3.40(3) no . 4_655
Cl3 C22 3.53(2) no . 4_655
O1 C35 3.45(2) no . 4_655
O2 Cl1 3.49(2) no . 3_645
O2 Cl2 3.217(19) no . 3_645
O2 O41 3.394(18) no . 3_745
O2 N42 2.789(18) no . 3_745
O2 C17 3.53(2) no . 4_655
O2 C41 3.50(2) no . 3_745
O2 C81 3.06(2) no . 3_645
O41 O2 3.394(18) no . 3_755
O41 N2 2.816(17) no . 3_755
O41 C2 3.54(2) no . 3_755
O41 C35 3.42(2) no . 2_555
O41 C36 3.16(2) no . 2_555
O42 C21 3.42(3) no . 4_755
O42 C49 3.41(4) no . 1_655
O42 C81 3.43(3) no . 1_655
N2 O41 2.816(17) no . 3_745
N2 C17 3.39(2) no . 4_655
N41 C27 3.55(2) no . 2_555
N42 O2 2.789(18) no . 3_755
C2 O41 3.54(2) no . 3_745
C2 C17 3.42(2) no . 4_655
C3 C19 3.54(3) no . 4_655
C11 Cl2 3.26(5) no . 1_655
C12 Cl2 2.84(5) no . 1_655
C12 C67 3.34(5) no . 3_755
C12 C68 3.48(5) no . 4_755
C17 O2 3.53(2) no . 4_654
C17 N2 3.39(2) no . 4_654
C17 C2 3.42(2) no . 4_654
C19 C3 3.54(3) no . 4_654
C21 Cl3 3.40(3) no . 4_654
C21 O42 3.42(3) no . 4_754
C22 Cl3 3.53(2) no . 4_654
C27 N41 3.55(2) no . 2_455
C35 O1 3.45(2) no . 4_654
C35 O41 3.42(2) no . 2_455
C36 O41 3.16(2) no . 2_455
C41 O2 3.50(2) no . 3_755
C49 O42 3.41(4) no . 1_455
C60 C70 3.55(3) no . 1_455
C67 Cl2 3.50(2) no . 4_654
C67 C12 3.34(5) no . 3_745
C68 C12 3.48(5) no . 4_754
C70 C60 3.55(3) no . 1_655
C81 O2 3.06(2) no . 3_655
C81 O42 3.43(3) no . 1_455
Au1 H30 3.4640 no . .
Au1 H32 2.8496 no . .
Au1 H47B 2.9619 no . .
Au1 H48A 3.4992 no . .
Au2 H30 3.1887 no . .
Au2 H70 2.9659 no . .
Au2 H72 3.0237 no . .
P1 H16 2.8843 no . .
P1 H26 2.9453 no . .
P1 H30 2.8235 no . .
P1 H32 2.8632 no . .
P1 H36 2.8790 no . .
P1 H47B 3.4807 no . .
P2 H56 2.8397 no . .
P2 H66 2.9964 no . .
P2 H70 2.8928 no . .
P2 H72 2.9060 no . .
P2 H76 2.9312 no . .
O1 H2 2.53(5) no . .
O1 H5A 3.5949 no . .
O1 H5B 2.4127 no . .
O1 H6A 2.7787 no . .
O2 H2 2.37(5) no . .
O2 H3 2.6031 no . .
O41 H9A 3.3777 no . .
O41 H42 2.37(5) no . .
O41 H45A 2.4697 no . .
O41 H46A 2.8279 no . .
O42 H42 2.46(4) no . .
O42 H43 2.5871 no . .
N1 H2 3.18(5) no . .
N1 H3 3.2155 no . .
N1 H6A 2.5364 no . .
N1 H6B 2.6933 no . .
N2 H3 3.1697 no . .
N41 H7A 3.1147 no . .
N41 H42 3.12(5) no . .
N41 H43 3.1952 no . .
N41 H46A 2.6273 no . .
N41 H46B 2.6707 no . .
N42 H7A 3.3486 no . .
N42 H9A 3.0043 no . .
N42 H43 3.1696 no . .
C1 H5A 3.1438 no . .
C1 H5B 2.4688 no . .
C1 H6A 2.7257 no . .
C1 H6B 3.5082 no . .
C3 H2 3.17(4) no . .
C4 H5A 2.5034 no . .
C4 H5B 3.2092 no . .
C4 H6A 3.5135 no . .
C4 H6B 3.0950 no . .
C5 H7A 2.8414 no . .
C5 H7B 2.8715 no . .
C6 H8A 2.9790 no . .
C6 H8B 2.7356 no . .
C6 H46B 3.5068 no . .
C7 H5A 2.9109 no . .
C7 H5B 2.7682 no . .
C7 H9A 2.5901 no . .
C7 H9B 2.4450 no . .
C7 H46A 3.5533 no . .
C7 H46B 3.4663 no . .
C8 H6A 2.7478 no . .
C8 H6B 2.7107 no . .
C8 H10A 2.4398 no . .
C8 H10B 2.5574 no . .
C8 H49B 3.4863 no . .
C8 H52B 3.5577 no . .
C9 H7A 2.6880 no . .
C9 H7B 2.4179 no . .
C9 H11A 3.4220 no . .
C9 H11B 2.7903 no . .
C9 H12A 3.2027 no . .
C10 H8A 2.6530 no . .
C10 H8B 2.5255 no . .
C10 H12A 2.8463 no . .
C10 H12B 2.8691 no . .
C10 H12C 3.4463 no . .
C10 H52B 3.4307 no . .
C11 H9A 2.9480 no . .
C11 H9B 2.8533 no . .
C12 H9B 3.1898 no . .
C12 H10A 2.7496 no . .
C12 H10B 3.4203 no . .
C13 H3 2.5906 no . .
C13 H5A 2.3404 no . .
C13 H6B 3.1636 no . .
C14 H3 3.3017 no . .
C14 H5A 2.9492 no . .
C14 H46B 3.3416 no . .
C14 H48A 3.2174 no . .
C15 H17 3.2978 no . .
C15 H30 3.1563 no . .
C15 H36 2.9067 no . .
C15 H62 3.1512 no . .
C15 H72 3.2311 no . .
C16 H30 3.3337 no . .
C16 H36 2.8815 no . .
C16 H72 3.3712 no . .
C17 H19 2.6550 no . .
C17 H73 3.5743 no . .
C18 H16 3.3012 no . .
C18 H20 3.2491 no . .
C18 H22 3.2576 no . .
C19 H17 2.6499 no . .
C19 H21 3.3336 no . .
C20 H22 3.3096 no . .
C21 H19 3.3345 no . .
C21 H75 3.4282 no . .
C21 H76 3.5983 no . .
C22 H20 3.3049 no . .
C22 H62 3.2794 no . .
C22 H76 3.1178 no . .
C23 H17 3.3145 no . .
C23 H19 3.3157 no . .
C23 H21 3.3219 no . .
C23 H62 2.8699 no . .
C24 H16 3.2803 no . .
C24 H22 2.6372 no . .
C24 H62 2.5488 no . .
C24 H72 3.4654 no . .
C25 H16 2.5398 no . .
C25 H27 3.2727 no . .
C25 H29 3.2922 no . .
C25 H36 3.2828 no . .
C25 H47B 2.9378 no . .
C26 H16 3.1280 no . .
C26 H28 3.2694 no . .
C26 H30 3.2585 no . .
C26 H36 3.1836 no . .
C26 H47B 3.1848 no . .
C27 H29 3.3070 no . .
C27 H47A 3.5818 no . .
C28 H26 3.2701 no . .
C28 H30 3.2507 no . .
C29 H27 3.3040 no . .
C29 H45A 3.5496 no . .
C29 H45B 3.0338 no . .
C30 H16 2.8550 no . .
C30 H26 3.2679 no . .
C30 H28 3.2498 no . .
C30 H45B 3.1156 no . .
C30 H47B 3.2949 no . .
C30 H72 3.5245 no . .
C31 H26 2.7212 no . .
C31 H33 3.2591 no . .
C31 H35 3.2558 no . .
C31 H62 3.3561 no . .
C32 H26 3.5789 no . .
C32 H34 3.2173 no . .
C32 H36 3.2235 no . .
C33 H35 3.2156 no . .
C34 H32 3.2073 no . .
C34 H36 3.2398 no . .
C35 H33 3.2224 no . .
C36 H16 3.5638 no . .
C36 H26 2.7402 no . .
C36 H32 3.2188 no . .
C36 H34 3.2419 no . .
C36 H62 3.2463 no . .
C41 H7A 3.2468 no . .
C41 H9A 3.2471 no . .
C41 H45A 2.5700 no . .
C41 H45B 3.2409 no . .
C41 H46A 2.9118 no . .
C41 H46B 3.5670 no . .
C42 H7A 3.4177 no . .
C43 H7A 3.2807 no . .
C43 H42 3.14(4) no . .
C44 H7A 3.1037 no . .
C44 H42 3.58(5) no . .
C44 H45A 3.2151 no . .
C44 H45B 2.5741 no . .
C44 H46A 3.5827 no . .
C44 H46B 3.0766 no . .
C45 H47A 2.6383 no . .
C45 H47B 2.6750 no . .
C46 H7A 3.1973 no . .
C46 H48A 2.6747 no . .
C46 H48B 3.3142 no . .
C46 H49B 2.7026 no . .
C46 H50A 3.3154 no . .
C47 H45A 2.6184 no . .
C47 H45B 2.6644 no . .
C47 H49A 3.3547 no . .
C47 H49B 2.7513 no . .
C47 H50A 2.7658 no . .
C47 H50B 3.4852 no . .
C48 H46A 2.6666 no . .
C48 H46B 2.7012 no . .
C48 H50A 2.7240 no . .
C48 H50B 2.8245 no . .
C49 H8A 3.5255 no . .
C49 H46A 2.6634 no . .
C49 H46B 3.3721 no . .
C49 H47A 2.7468 no . .
C49 H47B 3.3914 no . .
C49 H51A 3.3931 no . .
C49 H51B 2.6871 no . .
C49 H52B 3.2171 no . .
C50 H46A 3.2697 no . .
C50 H47A 2.8174 no . .
C50 H48A 3.4427 no . .
C50 H48B 2.7974 no . .
C50 H52A 2.8356 no . .
C50 H52B 2.8549 no . .
C50 H52C 3.4345 no . .
C51 H49A 2.8604 no . .
C51 H49B 2.7683 no . .
C52 H10B 3.2870 no . .
C52 H49B 3.1548 no . .
C52 H50A 2.7227 no . .
C52 H50B 3.3981 no . .
C53 H5A 3.5149 no . .
C53 H43 2.7199 no . .
C53 H45A 3.5921 no . .
C53 H45B 2.3039 no . .
C53 H46B 2.9907 no . .
C54 H5A 3.5761 no . .
C54 H30 3.4502 no . .
C54 H45B 2.7599 no . .
C54 H46B 3.3877 no . .
C55 H22 3.0679 no . .
C55 H57 3.2832 no . .
C55 H66 2.8490 no . .
C55 H76 3.5315 no . .
C56 H66 2.8897 no . .
C57 H59 2.6632 no . .
C58 H56 3.2009 no . .
C58 H60 3.3406 no . .
C58 H62 3.3110 no . .
C59 H57 2.6013 no . .
C59 H61 3.2370 no . .
C60 H62 3.1871 no . .
C61 H59 3.2348 no . .
C62 H22 3.3900 no . .
C62 H60 3.1905 no . .
C63 H22 2.9670 no . .
C63 H57 3.2221 no . .
C63 H59 3.3163 no . .
C63 H61 3.2802 no . .
C64 H22 2.5171 no . .
C64 H56 3.3038 no . .
C64 H62 2.7339 no . .
C65 H56 2.7030 no . .
C65 H67 3.3817 no . .
C65 H69 3.2337 no . .
C65 H76 2.8623 no . .
C66 H56 2.8323 no . .
C66 H68 3.2385 no . .
C66 H70 3.3434 no . .
C66 H76 2.6743 no . .
C67 H69 3.1646 no . .
C68 H66 3.2443 no . .
C68 H70 3.2201 no . .
C69 H67 3.1721 no . .
C70 H56 3.5372 no . .
C70 H66 3.3289 no . .
C70 H68 3.2199 no . .
C71 H22 3.5504 no . .
C71 H66 3.5982 no . .
C71 H73 3.2820 no . .
C71 H75 3.3381 no . .
C72 H30 3.5933 no . .
C72 H74 3.1475 no . .
C72 H76 3.3310 no . .
C73 H75 3.3057 no . .
C74 H72 3.1467 no . .
C74 H76 3.3532 no . .
C75 H73 3.3170 no . .
C76 H22 3.1275 no . .
C76 H66 3.2245 no . .
C76 H72 3.3056 no . .
C76 H74 3.3378 no . .
H5A H6A 2.8138 no . .
H5A H6B 2.2638 no . .
H5A H7A 2.7861 no . .
H5A H7B 3.2871 no . .
H5A H46B 3.0602 no . .
H5B H6A 2.3947 no . .
H5B H6B 2.8170 no . .
H5B H7A 3.0117 no . .
H5B H7B 2.6654 no . .
H6A H7A 2.8631 no . .
H6A H7B 2.3628 no . .
H6A H8A 3.2696 no . .
H6A H8B 2.5206 no . .
H6B H7A 2.3903 no . .
H6B H7B 2.8621 no . .
H6B H8A 2.7507 no . .
H6B H8B 2.8480 no . .
H6B H46A 3.5897 no . .
H6B H46B 3.0292 no . .
H6B H48A 3.5891 no . .
H6B H49B 3.4252 no . .
H7A H8A 2.4253 no . .
H7A H8B 2.9695 no . .
H7A H9A 2.5283 no . .
H7A H9B 2.8963 no . .
H7A H46A 2.8581 no . .
H7A H46B 2.7478 no . .
H7B H8A 2.9622 no . .
H7B H8B 2.6006 no . .
H7B H9A 2.6951 no . .
H7B H9B 2.0855 no . .
H8A H9A 2.3116 no . .
H8A H9B 2.8492 no . .
H8A H10A 2.8220 no . .
H8A H10B 2.4535 no . .
H8A H46A 2.9437 no . .
H8A H49B 2.5507 no . .
H8A H52B 2.7288 no . .
H8B H9A 2.8513 no . .
H8B H9B 2.3982 no . .
H8B H10A 2.1901 no . .
H8B H10B 2.8145 no . .
H9A H10A 2.8414 no . .
H9A H10B 2.3123 no . .
H9A H11B 2.7532 no . .
H9A H42 2.8013 no . .
H9A H52B 3.5882 no . .
H9B H10A 2.3997 no . .
H9B H10B 2.8460 no . .
H9B H11B 3.0064 no . .
H9B H12A 2.6956 no . .
H9B H12B 3.5497 no . .
H10A H11A 2.3958 no . .
H10A H11B 2.8321 no . .
H10A H12A 3.0049 no . .
H10A H12B 2.6309 no . .
H10B H11A 2.2135 no . .
H10B H11B 2.4033 no . .
H10B H52B 2.5022 no . .
H10B H52C 3.2766 no . .
H11A H12A 2.8633 no . .
H11A H12B 2.3668 no . .
H11A H12C 2.3591 no . .
H11B H12A 2.3866 no . .
H11B H12B 2.8625 no . .
H11B H12C 2.3400 no . .
H16 H17 2.3204 no . .
H16 H26 3.4656 no . .
H16 H30 3.0361 no . .
H16 H36 2.8254 no . .
H17 H19 2.4795 no . .
H19 H20 2.2866 no . .
H20 H21 2.4268 no . .
H21 H22 2.4082 no . .
H21 H75 3.5891 no . .
H22 H62 3.3012 no . .
H22 H66 3.3176 no . .
H22 H76 2.9108 no . .
H26 H27 2.3338 no . .
H26 H36 2.6782 no . .
H26 H47B 3.5270 no . .
H27 H28 2.3406 no . .
H28 H29 2.3924 no . .
H29 H30 2.3087 no . .
H29 H45B 3.0935 no . .
H30 H45B 3.2185 no . .
H30 H72 2.6815 no . .
H32 H33 2.3151 no . .
H32 H48B 3.5718 no . .
H33 H34 2.3108 no . .
H34 H35 2.3164 no . .
H35 H36 2.3327 no . .
H36 H62 3.4007 no . .
H45A H46A 2.3433 no . .
H45A H46B 2.8227 no . .
H45A H47A 2.4016 no . .
H45A H47B 2.9157 no . .
H45B H46A 2.8230 no . .
H45B H46B 2.3081 no . .
H45B H47A 2.9281 no . .
H45B H47B 2.4901 no . .
H46A H47A 2.4023 no . .
H46A H47B 2.8744 no . .
H46A H48A 2.9732 no . .
H46A H48B 3.5707 no . .
H46A H49A 3.5424 no . .
H46A H49B 2.1032 no . .
H46A H50A 2.8856 no . .
H46A H52B 3.4335 no . .
H46B H47A 2.8740 no . .
H46B H47B 2.3731 no . .
H46B H48A 2.5316 no . .
H46B H48B 3.5938 no . .
H46B H49B 2.9578 no . .
H47A H48A 2.7796 no . .
H47A H48B 2.2499 no . .
H47A H49B 3.0569 no . .
H47A H50A 2.2107 no . .
H47A H50B 3.0968 no . .
H47B H48A 2.2468 no . .
H47B H48B 2.2482 no . .
H48A H49A 2.3887 no . .
H48A H49B 2.4442 no . .
H48B H49A 2.4411 no . .
H48B H49B 2.9170 no . .
H48B H50A 2.9647 no . .
H48B H50B 2.6468 no . .
H49A H50A 2.8608 no . .
H49A H50B 2.3382 no . .
H49A H51A 3.5933 no . .
H49A H51B 2.5929 no . .
H49B H50A 2.4173 no . .
H49B H50B 2.8617 no . .
H49B H51B 2.8266 no . .
H49B H52A 3.5550 no . .
H49B H52B 2.6742 no . .
H50A H51A 2.4626 no . .
H50A H51B 2.8376 no . .
H50A H52A 2.5854 no . .
H50A H52B 2.9737 no . .
H50B H51A 2.2091 no . .
H50B H51B 2.4568 no . .
H50B H52A 3.5876 no . .
H51A H52A 2.3515 no . .
H51A H52B 2.8343 no . .
H51A H52C 2.3056 no . .
H51B H52A 2.8352 no . .
H51B H52B 2.3344 no . .
H51B H52C 2.3219 no . .
H56 H57 2.2666 no . .
H56 H66 2.8533 no . .
H57 H59 2.4690 no . .
H59 H60 2.3597 no . .
H60 H61 2.3131 no . .
H61 H62 2.2012 no . .
H66 H67 2.3989 no . .
H66 H76 2.4406 no . .
H67 H68 2.2688 no . .
H68 H69 2.2098 no . .
H69 H70 2.3311 no . .
H72 H73 2.2178 no . .
H73 H74 2.3195 no . .
H74 H75 2.3731 no . .
H75 H76 2.4313 no . .
Au2 H33 3.4514 no . 1_655
Cl1 H3 2.8767 no . 3_655
Cl1 H52C 3.4817 no . .
Cl1 H57 3.5339 no . 3_655
Cl1 H69 3.3682 no . 3_755
Cl2 H9B 3.2235 no . 1_455
Cl2 H11B 2.8049 no . 1_455
Cl2 H12A 2.1767 no . 1_455
Cl2 H12C 2.9034 no . 1_455
Cl2 H66 3.5732 no . 4_655
Cl2 H67 3.4081 no . 4_655
Cl2 H75 3.5598 no . 4_655
Cl2 H76 2.9363 no . 4_655
Cl3 H21 2.7810 no . 4_655
Cl3 H22 2.9971 no . 4_655
Cl3 H51B 3.3363 no . .
Cl3 H66 3.0198 no . 4_655
Cl3 H69 3.4328 no . 3_755
Cl3 H76 3.1447 no . 4_655
P2 H60 3.4325 no . 1_655
O1 H35 2.9214 no . 4_655
O1 H36 3.4945 no . 4_655
O1 H52A 2.7355 no . 3_745
O1 H61 3.3772 no . 4_655
O1 H62 3.2201 no . 4_655
O1 H73 3.3374 no . 4_755
O1 H74 3.3643 no . 4_755
O2 H9A 3.2537 no . 3_745
O2 H11B 3.0539 no . 3_745
O2 H17 2.8005 no . 4_655
O2 H42 1.86(4) no . 3_745
O2 H81 2.4844 no . 3_645
O41 H2 1.93(4) no . 3_755
O41 H35 3.0158 no . 2_555
O41 H36 2.4516 no . 2_555
O42 H20 3.3413 no . 4_755
O42 H21 2.9705 no . 4_755
O42 H49A 2.4766 no . 1_655
O42 H51B 3.0514 no . 1_655
O42 H75 2.7414 no . 4_755
O42 H81 2.6891 no . 1_655
N2 H17 3.2090 no . 4_655
N2 H36 3.4687 no . 4_655
N2 H42 3.07(4) no . 3_745
N41 H26 3.3293 no . 2_555
N41 H27 3.1234 no . 2_555
N42 H2 3.12(5) no . 3_755
C1 H52A 3.3140 no . 3_745
C2 H11B 2.9223 no . 3_745
C2 H17 2.9065 no . 4_655
C2 H19 3.4185 no . 4_655
C2 H42 2.79(4) no . 3_745
C2 H81 3.5571 no . 3_645
C3 H11B 2.9842 no . 3_745
C3 H17 3.5527 no . 4_655
C3 H19 2.9644 no . 4_655
C4 H19 3.3008 no . 4_655
C5 H74 3.4893 no . 4_755
C7 H75 3.5919 no . 4_755
C8 H21 3.4079 no . 4_655
C11 H56 3.5482 no . 3_755
C12 H56 3.2086 no . 3_755
C12 H67 3.3466 no . 3_755
C12 H68 3.4028 no . 4_755
C16 H2 3.54(5) no . 4_654
C16 H51A 3.5075 no . 2_555
C17 H2 3.35(5) no . 4_654
C17 H51A 3.0822 no . 2_555
C19 H6B 3.5414 no . 4_654
C20 H6B 3.0314 no . 4_654
C20 H49A 3.3724 no . 4_654
C21 H6A 3.5267 no . 4_654
C21 H6B 3.1562 no . 4_654
C21 H8A 3.3790 no . 4_654
C21 H8B 3.1587 no . 4_654
C21 H49A 3.3207 no . 4_654
C21 H49B 3.5256 no . 4_654
C22 H6A 3.4678 no . 4_654
C22 H8B 3.0964 no . 4_654
C26 H29 3.1082 no . 2_455
C26 H45A 3.4380 no . 2_455
C27 H29 3.0597 no . 2_455
C28 H26 3.3658 no . 2_555
C28 H48B 2.9497 no . 2_555
C28 H50B 3.5174 no . 2_555
C29 H26 3.2573 no . 2_555
C29 H27 3.4458 no . 2_555
C29 H48B 3.3033 no . 2_555
C29 H50B 3.1975 no . 2_555
C30 H50B 3.5845 no . 2_555
C31 H28 3.3550 no . 2_455
C32 H28 2.9533 no . 2_455
C33 H27 3.3148 no . 2_455
C33 H28 2.9531 no . 2_455
C34 H27 3.4438 no . 2_455
C34 H28 3.4023 no . 2_455
C34 H72 3.3223 no . 1_455
C34 H73 3.5533 no . 1_455
C35 H45A 3.1746 no . 2_455
C35 H50A 3.5660 no . 2_455
C35 H73 3.5603 no . 1_455
C36 H2 3.49(4) no . 4_654
C36 H45A 3.2121 no . 2_455
C41 H2 2.86(5) no . 3_755
C41 H36 3.2775 no . 2_555
C42 H49A 3.0231 no . 1_655
C42 H75 3.3273 no . 4_755
C42 H81 3.4991 no . 1_655
C43 H49A 3.4663 no . 1_655
C44 H27 3.0327 no . 2_555
C45 H26 3.2032 no . 2_555
C45 H27 3.4069 no . 2_555
C47 H29 3.5959 no . 2_455
C48 H28 3.4363 no . 2_455
C49 H20 3.3807 no . 4_655
C49 H21 3.2490 no . 4_655
C51 H17 3.3570 no . 2_455
C51 H73 3.5306 no . 2_455
C51 H81 3.1902 no . .
C52 H73 3.5774 no . 2_455
C53 H27 3.0005 no . 2_555
C53 H33 3.2033 no . 1_655
C54 H27 3.5319 no . 2_555
C54 H33 2.8953 no . 1_655
C56 H12C 3.0054 no . 3_745
C56 H68 3.3594 no . 2_445
C57 H12C 3.1967 no . 3_745
C57 H67 3.2986 no . 2_445
C57 H68 2.9876 no . 2_445
C58 H68 3.4856 no . 2_445
C59 H12B 3.2980 no . 4_654
C59 H67 3.2910 no . 2_445
C59 H70 3.3638 no . 1_455
C60 H70 3.3006 no . 1_455
C61 H6A 3.5663 no . 4_654
C62 H6A 3.2886 no . 4_654
C62 H8B 3.4251 no . 4_654
C65 H60 3.0994 no . 1_655
C66 H12B 3.1703 no . 3_745
C66 H12C 3.3787 no . 3_745
C67 H11A 3.5764 no . 3_745
C67 H12A 3.4156 no . 4_754
C67 H12B 2.5371 no . 3_745
C67 H12C 3.4163 no . 3_745
C67 H12C 3.3696 no . 4_754
C67 H57 3.3085 no . 2_545
C67 H59 3.4570 no . 2_545
C68 H10A 3.5808 no . 3_745
C68 H11A 3.3160 no . 3_745
C68 H12A 3.3327 no . 4_754
C68 H12B 2.9531 no . 3_745
C68 H12B 3.4832 no . 4_754
C68 H12C 3.0482 no . 4_754
C68 H57 3.4340 no . 2_545
C69 H11A 3.1956 no . 3_745
C69 H12B 3.5919 no . 4_754
C69 H59 3.0635 no . 1_655
C70 H11A 3.4336 no . 3_745
C70 H59 3.1189 no . 1_655
C70 H60 2.8564 no . 1_655
C71 H60 2.9111 no . 1_655
C72 H34 3.3041 no . 1_655
C72 H60 3.3526 no . 1_655
C72 H61 3.2416 no . 1_655
C73 H34 3.5298 no . 1_655
C73 H61 2.9256 no . 1_655
C74 H5B 3.3899 no . 4_754
C74 H7B 3.2053 no . 4_754
C74 H61 2.9448 no . 1_655
C75 H7B 3.0807 no . 4_754
C75 H9B 3.4747 no . 4_754
C75 H61 3.3194 no . 1_655
C76 H60 3.1016 no . 1_655
C81 H51B 3.0080 no . .
C81 H76 3.5609 no . 4_655
H2 O41 1.93(4) no . 3_745
H2 N42 3.12(5) no . 3_745
H2 C16 3.54(5) no . 4_655
H2 C17 3.35(5) no . 4_655
H2 C36 3.49(4) no . 4_655
H2 C41 2.86(5) no . 3_745
H2 H16 3.5611 no . 4_655
H2 H17 3.2335 no . 4_655
H2 H35 3.3891 no . 4_655
H2 H36 2.7106 no . 4_655
H2 H42 2.61(6) no . 3_745
H2 H52A 3.5847 no . 3_745
H3 Cl1 2.8767 no . 3_645
H3 H11B 3.0382 no . 3_745
H3 H19 2.9861 no . 4_655
H5B C74 3.3899 no . 4_755
H5B H74 2.5495 no . 4_755
H6A C21 3.5267 no . 4_655
H6A C22 3.4678 no . 4_655
H6A C61 3.5663 no . 4_655
H6A C62 3.2886 no . 4_655
H6A H61 3.2394 no . 4_655
H6A H62 2.6913 no . 4_655
H6B C19 3.5414 no . 4_655
H6B C20 3.0314 no . 4_655
H6B C21 3.1562 no . 4_655
H6B H20 3.1469 no . 4_655
H6B H21 3.3766 no . 4_655
H7B C74 3.2053 no . 4_755
H7B C75 3.0807 no . 4_755
H7B H61 3.2486 no . 4_655
H7B H74 2.9076 no . 4_755
H7B H75 2.6597 no . 4_755
H8A C21 3.3790 no . 4_655
H8A H21 2.9083 no . 4_655
H8B C21 3.1587 no . 4_655
H8B C22 3.0964 no . 4_655
H8B C62 3.4251 no . 4_655
H8B H21 3.0372 no . 4_655
H8B H22 2.8759 no . 4_655
H8B H62 3.4381 no . 4_655
H9A O2 3.2537 no . 3_755
H9B Cl2 3.2235 no . 1_655
H9B C75 3.4747 no . 4_755
H9B H75 3.0038 no . 4_755
H10A C68 3.5808 no . 3_755
H10A H68 3.3325 no . 3_755
H11A C67 3.5764 no . 3_755
H11A C68 3.3160 no . 3_755
H11A C69 3.1956 no . 3_755
H11A C70 3.4336 no . 3_755
H11A H56 3.1223 no . 3_755
H11A H69 3.4764 no . 3_755
H11B Cl2 2.8049 no . 1_655
H11B O2 3.0539 no . 3_755
H11B C2 2.9223 no . 3_755
H11B C3 2.9842 no . 3_755
H11B H3 3.0382 no . 3_755
H12A Cl2 2.1767 no . 1_655
H12A C67 3.4156 no . 4_755
H12A C68 3.3327 no . 4_755
H12A H60 3.4627 no . 4_655
H12A H68 3.5191 no . 4_755
H12A H76 3.5909 no . 4_755
H12B C59 3.2980 no . 4_655
H12B C66 3.1703 no . 3_755
H12B C67 2.5371 no . 3_755
H12B C68 2.9531 no . 3_755
H12B C68 3.4832 no . 4_755
H12B C69 3.5919 no . 4_755
H12B H56 3.4969 no . 3_755
H12B H59 2.9069 no . 4_655
H12B H66 3.4964 no . 3_755
H12B H67 2.4384 no . 3_755
H12B H68 3.1737 no . 3_755
H12B H68 3.3941 no . 4_755
H12C Cl2 2.9034 no . 1_655
H12C C56 3.0054 no . 3_755
H12C C57 3.1967 no . 3_755
H12C C66 3.3787 no . 3_755
H12C C67 3.4163 no . 3_755
H12C C67 3.3696 no . 4_755
H12C C68 3.0482 no . 4_755
H12C H56 2.3936 no . 3_755
H12C H57 2.7547 no . 3_755
H12C H66 3.4782 no . 3_755
H12C H67 3.5035 no . 3_755
H12C H67 3.4196 no . 4_755
H12C H68 2.7859 no . 4_755
H16 H2 3.5611 no . 4_654
H16 H50B 3.1111 no . 2_555
H16 H51A 3.2631 no . 2_555
H17 O2 2.8005 no . 4_654
H17 N2 3.2090 no . 4_654
H17 C2 2.9065 no . 4_654
H17 C3 3.5527 no . 4_654
H17 C51 3.3570 no . 2_555
H17 H2 3.2335 no . 4_654
H17 H42 3.5015 no . 2_455
H17 H51A 2.4689 no . 2_555
H17 H51B 3.4174 no . 2_555
H19 C2 3.4185 no . 4_654
H19 C3 2.9644 no . 4_654
H19 C4 3.3008 no . 4_654
H19 H3 2.9861 no . 4_654
H20 O42 3.3413 no . 4_754
H20 C49 3.3807 no . 4_654
H20 H6B 3.1469 no . 4_654
H20 H43 3.1325 no . 4_754
H20 H48A 2.9560 no . 4_654
H20 H49A 2.7547 no . 4_654
H20 H49B 3.3919 no . 4_654
H21 Cl3 2.7810 no . 4_654
H21 O42 2.9705 no . 4_754
H21 C8 3.4079 no . 4_654
H21 C49 3.2490 no . 4_654
H21 H6B 3.3766 no . 4_654
H21 H8A 2.9083 no . 4_654
H21 H8B 3.0372 no . 4_654
H21 H49A 2.7088 no . 4_654
H21 H49B 2.8598 no . 4_654
H21 H51B 3.5131 no . 4_654
H22 Cl3 2.9971 no . 4_654
H22 H8B 2.8759 no . 4_654
H26 N41 3.3293 no . 2_455
H26 C28 3.3658 no . 2_455
H26 C29 3.2573 no . 2_455
H26 C45 3.2032 no . 2_455
H26 H28 2.9639 no . 2_455
H26 H29 2.7811 no . 2_455
H26 H45A 2.6506 no . 2_455
H26 H45B 3.1896 no . 2_455
H27 N41 3.1234 no . 2_455
H27 C29 3.4458 no . 2_455
H27 C33 3.3148 no . 2_555
H27 C34 3.4438 no . 2_555
H27 C44 3.0327 no . 2_455
H27 C45 3.4069 no . 2_455
H27 C53 3.0005 no . 2_455
H27 C54 3.5319 no . 2_455
H27 H29 2.6732 no . 2_455
H27 H33 3.0879 no . 2_555
H27 H34 3.3048 no . 2_555
H27 H45A 3.5360 no . 2_455
H27 H45B 2.9644 no . 2_455
H28 C31 3.3550 no . 2_555
H28 C32 2.9533 no . 2_555
H28 C33 2.9531 no . 2_555
H28 C34 3.4023 no . 2_555
H28 C48 3.4363 no . 2_555
H28 H26 2.9639 no . 2_555
H28 H32 3.2424 no . 2_555
H28 H33 3.1952 no . 2_555
H28 H48B 2.4653 no . 2_555
H29 C26 3.1082 no . 2_555
H29 C27 3.0597 no . 2_555
H29 C47 3.5959 no . 2_555
H29 H26 2.7811 no . 2_555
H29 H27 2.6732 no . 2_555
H29 H34 3.0836 no . 1_655
H29 H47A 2.9054 no . 2_555
H29 H48B 3.1254 no . 2_555
H29 H50A 3.4247 no . 2_555
H29 H50B 3.2468 no . 2_555
H30 H34 3.0390 no . 1_655
H32 H28 3.2424 no . 2_455
H33 Au2 3.4514 no . 1_455
H33 C53 3.2033 no . 1_455
H33 C54 2.8953 no . 1_455
H33 H27 3.0879 no . 2_455
H33 H28 3.1952 no . 2_455
H34 C72 3.3041 no . 1_455
H34 C73 3.5298 no . 1_455
H34 H27 3.3048 no . 2_455
H34 H29 3.0836 no . 1_455
H34 H30 3.0390 no . 1_455
H34 H50A 3.4121 no . 2_455
H34 H72 2.6458 no . 1_455
H34 H73 3.1375 no . 1_455
H35 O1 2.9214 no . 4_654
H35 O41 3.0158 no . 2_455
H35 H2 3.3891 no . 4_654
H35 H45A 3.1160 no . 2_455
H35 H47A 3.4398 no . 2_455
H35 H50A 2.8562 no . 2_455
H35 H52A 2.8888 no . 2_455
H35 H73 3.0895 no . 1_455
H36 O1 3.4945 no . 4_654
H36 O41 2.4516 no . 2_455
H36 N2 3.4687 no . 4_654
H36 C41 3.2775 no . 2_455
H36 H2 2.7106 no . 4_654
H36 H45A 3.0963 no . 2_455
H42 O2 1.86(4) no . 3_755
H42 N2 3.07(4) no . 3_755
H42 C2 2.79(4) no . 3_755
H42 H2 2.61(6) no . 3_755
H42 H17 3.5015 no . 2_555
H42 H81 2.9708 no . 1_655
H43 H20 3.1325 no . 4_755
H43 H49A 3.2681 no . 1_655
H45A C26 3.4380 no . 2_555
H45A C35 3.1746 no . 2_555
H45A C36 3.2121 no . 2_555
H45A H26 2.6506 no . 2_555
H45A H27 3.5360 no . 2_555
H45A H35 3.1160 no . 2_555
H45A H36 3.0963 no . 2_555
H45B H26 3.1896 no . 2_555
H45B H27 2.9644 no . 2_555
H47A H29 2.9054 no . 2_455
H47A H35 3.4398 no . 2_555
H48A H20 2.9560 no . 4_655
H48B C28 2.9497 no . 2_455
H48B C29 3.3033 no . 2_455
H48B H28 2.4653 no . 2_455
H48B H29 3.1254 no . 2_455
H49A O42 2.4766 no . 1_455
H49A C20 3.3724 no . 4_655
H49A C21 3.3207 no . 4_655
H49A C42 3.0231 no . 1_455
H49A C43 3.4663 no . 1_455
H49A H20 2.7547 no . 4_655
H49A H21 2.7088 no . 4_655
H49A H43 3.2681 no . 1_455
H49B C21 3.5256 no . 4_655
H49B H20 3.3919 no . 4_655
H49B H21 2.8598 no . 4_655
H50A C35 3.5660 no . 2_555
H50A H29 3.4247 no . 2_455
H50A H34 3.4121 no . 2_555
H50A H35 2.8562 no . 2_555
H50B C28 3.5174 no . 2_455
H50B C29 3.1975 no . 2_455
H50B C30 3.5845 no . 2_455
H50B H16 3.1111 no . 2_455
H50B H29 3.2468 no . 2_455
H51A C16 3.5075 no . 2_455
H51A C17 3.0822 no . 2_455
H51A H16 3.2631 no . 2_455
H51A H17 2.4689 no . 2_455
H51A H73 2.8730 no . 2_455
H51A H81 3.4048 no . .
H51B Cl3 3.3363 no . .
H51B O42 3.0514 no . 1_455
H51B C81 3.0080 no . .
H51B H17 3.4174 no . 2_455
H51B H21 3.5131 no . 4_655
H51B H81 2.2549 no . .
H52A O1 2.7355 no . 3_755
H52A C1 3.3140 no . 3_755
H52A H2 3.5847 no . 3_755
H52A H35 2.8888 no . 2_555
H52A H73 2.9831 no . 2_455
H52C Cl1 3.4817 no . .
H56 C11 3.5482 no . 3_745
H56 C12 3.2086 no . 3_745
H56 H11A 3.1223 no . 3_745
H56 H12B 3.4969 no . 3_745
H56 H12C 2.3936 no . 3_745
H56 H68 3.5153 no . 2_445
H57 Cl1 3.5339 no . 3_645
H57 C67 3.3085 no . 2_445
H57 C68 3.4340 no . 2_445
H57 H12C 2.7547 no . 3_745
H57 H67 2.6691 no . 2_445
H57 H68 2.8793 no . 2_445
H59 C67 3.4570 no . 2_445
H59 C69 3.0635 no . 1_455
H59 C70 3.1189 no . 1_455
H59 H12B 2.9069 no . 4_654
H59 H67 2.6057 no . 2_445
H59 H69 2.8061 no . 1_455
H59 H70 2.9003 no . 1_455
H60 P2 3.4325 no . 1_455
H60 C65 3.0994 no . 1_455
H60 C70 2.8564 no . 1_455
H60 C71 2.9111 no . 1_455
H60 C72 3.3526 no . 1_455
H60 C76 3.1016 no . 1_455
H60 H12A 3.4627 no . 4_654
H60 H70 2.7223 no . 1_455
H60 H76 3.4014 no . 1_455
H61 O1 3.3772 no . 4_654
H61 C72 3.2416 no . 1_455
H61 C73 2.9256 no . 1_455
H61 C74 2.9448 no . 1_455
H61 C75 3.3194 no . 1_455
H61 H6A 3.2394 no . 4_654
H61 H7B 3.2486 no . 4_654
H61 H73 3.2367 no . 1_455
H61 H74 3.2870 no . 1_455
H62 O1 3.2201 no . 4_654
H62 H6A 2.6913 no . 4_654
H62 H8B 3.4381 no . 4_654
H66 Cl2 3.5732 no . 4_654
H66 Cl3 3.0198 no . 4_654
H66 H12B 3.4964 no . 3_745
H66 H12C 3.4782 no . 3_745
H66 H68 3.1089 no . 2_445
H67 Cl2 3.4081 no . 4_654
H67 C12 3.3466 no . 3_745
H67 C57 3.2986 no . 2_545
H67 C59 3.2910 no . 2_545
H67 H12B 2.4384 no . 3_745
H67 H12C 3.5035 no . 3_745
H67 H12C 3.4196 no . 4_754
H67 H57 2.6691 no . 2_545
H67 H59 2.6057 no . 2_545
H67 H69 3.1329 no . 2_445
H68 C12 3.4028 no . 4_754
H68 C56 3.3594 no . 2_545
H68 C57 2.9876 no . 2_545
H68 C58 3.4856 no . 2_545
H68 H10A 3.3325 no . 3_745
H68 H12A 3.5191 no . 4_754
H68 H12B 3.1737 no . 3_745
H68 H12B 3.3941 no . 4_754
H68 H12C 2.7859 no . 4_754
H68 H56 3.5153 no . 2_545
H68 H57 2.8793 no . 2_545
H68 H66 3.1089 no . 2_545
H69 Cl1 3.3682 no . 3_745
H69 Cl3 3.4328 no . 3_745
H69 H11A 3.4764 no . 3_745
H69 H59 2.8061 no . 1_655
H69 H67 3.1329 no . 2_545
H70 C59 3.3638 no . 1_655
H70 C60 3.3006 no . 1_655
H70 H59 2.9003 no . 1_655
H70 H60 2.7223 no . 1_655
H72 C34 3.3223 no . 1_655
H72 H34 2.6458 no . 1_655
H73 O1 3.3374 no . 4_754
H73 C34 3.5533 no . 1_655
H73 C35 3.5603 no . 1_655
H73 C51 3.5306 no . 2_555
H73 C52 3.5774 no . 2_555
H73 H34 3.1375 no . 1_655
H73 H35 3.0895 no . 1_655
H73 H51A 2.8730 no . 2_555
H73 H52A 2.9831 no . 2_555
H73 H61 3.2367 no . 1_655
H74 O1 3.3643 no . 4_754
H74 C5 3.4893 no . 4_754
H74 H5B 2.5495 no . 4_754
H74 H7B 2.9076 no . 4_754
H74 H61 3.2870 no . 1_655
H75 Cl2 3.5598 no . 4_654
H75 O42 2.7414 no . 4_754
H75 C7 3.5919 no . 4_754
H75 C42 3.3273 no . 4_754
H75 H7B 2.6597 no . 4_754
H75 H9B 3.0038 no . 4_754
H76 Cl2 2.9363 no . 4_654
H76 Cl3 3.1447 no . 4_654
H76 C81 3.5609 no . 4_654
H76 H12A 3.5909 no . 4_754
H76 H60 3.4014 no . 1_655
H81 O2 2.4844 no . 3_655
H81 O42 2.6891 no . 1_455
H81 C2 3.5571 no . 3_655
H81 C42 3.4991 no . 1_455
H81 C51 3.1902 no . .
H81 H42 2.9708 no . 1_455
H81 H51A 3.4048 no . .
H81 H51B 2.2549 no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O41 . . 3_745 2.816(17) 0.93(4) 1.93(4) 158(4) no
N42 H42 O2 . . 3_755 2.789(18) 0.93(4) 1.86(4) 176(4) no
####################################################################### 
# 
# 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_141017XantPU5Au
_database_code_depnum_ccdc_archive 'CCDC 1033825'
_audit_update_record             
;
2015-03-12 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H72 Au2 Cl2 N4 O5 P2'
_chemical_formula_moiety         'C68 H72 Au2 Cl2 N4 O5 P2'
_chemical_formula_weight         1552.13
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   30.3688(18)
_cell_length_b                   26.6704(15)
_cell_length_c                   21.7986(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.0564(16)
_cell_angle_gamma                90.0000
_cell_volume                     16688.2(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26443
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    277
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6160.00
_exptl_absorpt_coefficient_mu    3.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_T_max  0.480

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      277
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            80155
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.055
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).

    Several disordered molecules were also found.  
    However, acceptable atomic positions of many of molecules could not be  
    ascertained.  
    The highly disordered atoms were treated as a diffuse contribution using 
    the program SQUEEZE (A. Spek, Platon Library).  
    5191.9 Ang³ void space per cell; 699 electrons.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.346 -0.079 0.212 5076 666 ' '
2 0.000 0.210 0.750 28 8 ' '
3 0.500 0.290 0.250 28 8 ' '
4 0.500 0.710 0.750 28 8 ' '
5 0.000 0.790 0.250 28 8 ' '
_platon_squeeze_details          
;
;

_reflns_number_total             19006
_reflns_number_gt                5694
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1788
_refine_ls_wR_factor_gt          0.1418
_refine_ls_number_restraints     249
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         14653
_refine_ls_number_parameters     738
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0967P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.874454(15) 0.175559(14) 0.73350(2) 0.1190(2) Uani 1 8 d . . .
Au2 Au 0.831242(16) 0.109259(14) 0.62312(2) 0.1221(2) Uani 1 8 d . . .
Cl1 Cl 0.8275(4) 0.0933(4) 0.3760(4) 0.374(5) Uani 1 8 d . . .
Cl2 Cl 0.8106(3) 0.0196(3) 0.4558(4) 0.339(4) Uani 1 8 d . . .
P1 P 0.82705(11) 0.24416(10) 0.70925(16) 0.1299(10) Uani 1 8 d . . .
P2 P 0.77381(11) 0.08239(10) 0.6593(2) 0.1385(12) Uani 1 8 d . . .
O1 O 1.0539(3) -0.0630(3) 0.9437(4) 0.137(3) Uani 1 8 d . . .
O2 O 0.9203(3) 0.0262(3) 0.8850(4) 0.152(3) Uani 1 8 d . . .
O3 O 0.7422(3) 0.1865(3) 0.6318(4) 0.133(2) Uani 1 8 d . . .
O41 O 1.0851(4) 0.1802(3) 0.5503(4) 0.158(3) Uani 1 8 d . . .
O42 O 0.9581(3) 0.0782(3) 0.4974(3) 0.127(2) Uani 1 8 d . . .
N1 N 1.0473(3) 0.0033(3) 0.8736(4) 0.108(2) Uani 1 8 d . . .
N2 N 0.9879(4) -0.0170(3) 0.9134(4) 0.115(2) Uani 1 8 d . . .
N41 N 1.0276(4) 0.2027(3) 0.5860(4) 0.113(3) Uani 1 8 d . . .
N42 N 1.0209(4) 0.1303(3) 0.5252(4) 0.124(3) Uani 1 8 d . . .
C1 C 1.0316(4) -0.0285(4) 0.9128(5) 0.112(3) Uani 1 8 d . . .
C2 C 0.9570(5) 0.0223(4) 0.8791(6) 0.118(3) Uani 1 8 d . . .
C3 C 0.9761(4) 0.0522(4) 0.8390(5) 0.104(3) Uani 1 8 d . . .
C4 C 1.0196(4) 0.0420(3) 0.8393(4) 0.108(3) Uani 1 8 d . . .
C5 C 1.0940(5) -0.0042(4) 0.8693(6) 0.149(4) Uani 1 8 d . . .
C6 C 1.0966(7) -0.0215(6) 0.8051(8) 0.229(6) Uani 1 8 d . . .
C7 C 1.0784(8) -0.0692(7) 0.7874(9) 0.262(7) Uani 1 8 d . . .
C8 C 1.0899(8) -0.0962(7) 0.7288(9) 0.274(8) Uani 1 8 d . . .
C9 C 1.0589(10) -0.1439(10) 0.7126(13) 0.378(9) Uani 1 8 d . . .
C10 C 1.0517(10) -0.1684(9) 0.6514(14) 0.389(9) Uani 1 8 d . . .
C11 C 1.0086(8) -0.2021(10) 0.6335(11) 0.385(9) Uani 1 8 d . . .
C12 C 1.0201(10) -0.2483(9) 0.6768(14) 0.411(10) Uani 1 8 d . . .
C13 C 0.9493(4) 0.0910(4) 0.8019(5) 0.110(3) Uani 1 8 d . . .
C14 C 0.9217(4) 0.1239(4) 0.7737(5) 0.109(3) Uani 1 8 d . . .
C15 C 0.7857(4) 0.2627(4) 0.6318(5) 0.126(3) Uani 1 8 d . . .
C16 C 0.7882(4) 0.3072(4) 0.6009(6) 0.141(4) Uani 1 8 d . . .
C17 C 0.7499(5) 0.3229(4) 0.5488(6) 0.157(5) Uani 1 8 d . . .
C18 C 0.7093(4) 0.2982(5) 0.5270(7) 0.143(5) Uani 1 8 d . . .
C19 C 0.7060(4) 0.2555(4) 0.5558(6) 0.132(4) Uani 1 8 d . . .
C20 C 0.7447(5) 0.2349(4) 0.6046(6) 0.130(4) Uani 1 8 d . . .
C21 C 0.8668(6) 0.2971(4) 0.7250(7) 0.150(5) Uani 1 8 d . . .
C22 C 0.8603(6) 0.3394(6) 0.7556(8) 0.222(8) Uani 1 8 d . . .
C23 C 0.8945(9) 0.3796(6) 0.7661(10) 0.249(12) Uani 1 8 d . . .
C24 C 0.9313(7) 0.3726(9) 0.7444(13) 0.247(14) Uani 1 8 d . . .
C25 C 0.9375(7) 0.3297(7) 0.7145(10) 0.230(10) Uani 1 8 d . . .
C26 C 0.9039(6) 0.2943(5) 0.7061(7) 0.165(6) Uani 1 8 d . . .
C27 C 0.7931(5) 0.2496(4) 0.7639(8) 0.149(4) Uani 1 8 d . . .
C28 C 0.8133(5) 0.2264(5) 0.8229(9) 0.175(6) Uani 1 8 d . . .
C29 C 0.7944(7) 0.2337(6) 0.8690(10) 0.215(7) Uani 1 8 d . . .
C30 C 0.7534(8) 0.2623(8) 0.8567(10) 0.244(10) Uani 1 8 d . . .
C31 C 0.7333(6) 0.2849(7) 0.7982(11) 0.238(10) Uani 1 8 d . . .
C32 C 0.7536(6) 0.2801(5) 0.7474(8) 0.188(6) Uani 1 8 d . . .
C41 C 1.0458(5) 0.1733(4) 0.5537(6) 0.119(3) Uani 1 8 d . . .
C42 C 0.9769(5) 0.1154(5) 0.5258(5) 0.113(3) Uani 1 8 d . . .
C43 C 0.9594(4) 0.1484(4) 0.5654(5) 0.106(3) Uani 1 8 d . . .
C44 C 0.9858(5) 0.1893(4) 0.5927(5) 0.123(4) Uani 1 8 d . . .
C45 C 1.0510(5) 0.2473(5) 0.6187(7) 0.196(5) Uani 1 8 d . . .
C46 C 1.0278(8) 0.2983(7) 0.5910(9) 0.297(7) Uani 1 8 d . . .
C47 C 1.0144(8) 0.3025(8) 0.5224(9) 0.314(7) Uani 1 8 d . . .
C48 C 1.0050(9) 0.3561(8) 0.4994(10) 0.328(7) Uani 1 8 d . . .
C49 C 1.007(4) 0.3898(16) 0.5588(19) 0.004(7) Uani 1 8 d . . .
C50 C 0.981(3) 0.4399(19) 0.538(3) 0.004(7) Uani 1 8 d . . .
C51 C 0.990(3) 0.4759(18) 0.596(4) 0.004(7) Uani 1 8 d . . .
C52 C 1.036(3) 0.503(4) 0.608(6) 0.004(7) Uani 1 8 d . . .
C53 C 0.9153(4) 0.1355(3) 0.5777(4) 0.100(3) Uani 1 8 d . . .
C54 C 0.8807(3) 0.1276(4) 0.5903(5) 0.100(3) Uani 1 8 d . . .
C55 C 0.7173(5) 0.1047(5) 0.6088(8) 0.167(5) Uani 1 8 d . . .
C56 C 0.6812(6) 0.0705(6) 0.5746(11) 0.242(9) Uani 1 8 d . . .
C57 C 0.6399(6) 0.0906(8) 0.5281(12) 0.306(14) Uani 1 8 d . . .
C58 C 0.6323(7) 0.1383(6) 0.5208(12) 0.279(12) Uani 1 8 d . . .
C59 C 0.6665(5) 0.1720(5) 0.5519(8) 0.168(5) Uani 1 8 d . . .
C60 C 0.7079(5) 0.1541(4) 0.5950(7) 0.140(4) Uani 1 8 d . . .
C61 C 0.7766(6) 0.0944(5) 0.7414(8) 0.141(4) Uani 1 8 d . . .
C62 C 0.7408(6) 0.1138(5) 0.7587(11) 0.175(6) Uani 1 8 d . . .
C63 C 0.7444(9) 0.1174(7) 0.8232(16) 0.202(8) Uani 1 8 d . . .
C64 C 0.7845(10) 0.1047(7) 0.8714(12) 0.198(8) Uani 1 8 d . . .
C65 C 0.8219(8) 0.0881(6) 0.8577(9) 0.180(7) Uani 1 8 d . . .
C66 C 0.8183(5) 0.0839(4) 0.7945(10) 0.150(5) Uani 1 8 d . . .
C67 C 0.7688(4) 0.0151(4) 0.6513(9) 0.159(5) Uani 1 8 d . . .
C68 C 0.7590(5) -0.0140(6) 0.6959(9) 0.199(7) Uani 1 8 d . . .
C69 C 0.7554(7) -0.0654(8) 0.6899(12) 0.273(13) Uani 1 8 d . . .
C70 C 0.7631(10) -0.0863(8) 0.6395(14) 0.276(15) Uani 1 8 d . . .
C71 C 0.7693(7) -0.0580(7) 0.5919(11) 0.238(9) Uani 1 8 d . . .
C72 C 0.7742(5) -0.0057(5) 0.5973(9) 0.200(8) Uani 1 8 d . . .
C81 C 0.6590(5) 0.2295(5) 0.5435(8) 0.164(5) Uani 1 8 d . . .
C82 C 0.6364(6) 0.2491(7) 0.5920(10) 0.250(9) Uani 1 8 d . . .
C83 C 0.6291(4) 0.2404(6) 0.4712(8) 0.224(8) Uani 1 8 d . . .
C91 C 0.8545(5) 0.0520(7) 0.4344(8) 0.236(8) Uani 1 8 d . . .
H2 H 0.9754(9) -0.0403(14) 0.935(3) 0.25(8) Uiso 1 8 d . . .
H4 H 1.03207 0.0625 0.81455 0.1298 Uiso 1 8 calc R . .
H5A H 1.11014 -0.02861 0.90191 0.1793 Uiso 1 8 calc R . .
H5B H 1.11095 0.02715 0.88029 0.1793 Uiso 1 8 calc R . .
H6A H 1.07979 0.00212 0.77184 0.2750 Uiso 1 8 calc R . .
H6B H 1.12894 -0.02123 0.80679 0.2750 Uiso 1 8 calc R . .
H7A H 1.04484 -0.06709 0.77603 0.3143 Uiso 1 8 calc R . .
H7B H 1.08955 -0.09064 0.82527 0.3143 Uiso 1 8 calc R . .
H8A H 1.08274 -0.07426 0.69134 0.3293 Uiso 1 8 calc R . .
H8B H 1.12265 -0.10524 0.74161 0.3293 Uiso 1 8 calc R . .
H9A H 1.07238 -0.16834 0.74659 0.4539 Uiso 1 8 calc R . .
H9B H 1.02859 -0.13502 0.71508 0.4539 Uiso 1 8 calc R . .
H10A H 1.07886 -0.18846 0.65376 0.4663 Uiso 1 8 calc R . .
H10B H 1.04792 -0.14334 0.61785 0.4663 Uiso 1 8 calc R . .
H11A H 0.98264 -0.18418 0.63973 0.4624 Uiso 1 8 calc R . .
H11B H 1.00006 -0.21193 0.58824 0.4624 Uiso 1 8 calc R . .
H12A H 1.0253 -0.2386 0.72103 0.4937 Uiso 1 8 calc R . .
H12B H 1.04766 -0.26402 0.67343 0.4937 Uiso 1 8 calc R . .
H12C H 0.99455 -0.27151 0.66333 0.4937 Uiso 1 8 calc R . .
H16 H 0.81501 0.32668 0.61464 0.1691 Uiso 1 8 calc R . .
H17 H 0.75284 0.35241 0.52775 0.1886 Uiso 1 8 calc R . .
H18 H 0.68447 0.31071 0.49297 0.1719 Uiso 1 8 calc R . .
H22 H 0.83459 0.3427 0.76948 0.2663 Uiso 1 8 calc R . .
H23 H 0.89128 0.40906 0.78698 0.2989 Uiso 1 8 calc R . .
H24 H 0.95316 0.39815 0.75032 0.2964 Uiso 1 8 calc R . .
H25 H 0.96305 0.32495 0.70066 0.2765 Uiso 1 8 calc R . .
H26 H 0.90732 0.26506 0.68485 0.1977 Uiso 1 8 calc R . .
H28 H 0.83947 0.20626 0.83011 0.2106 Uiso 1 8 calc R . .
H29 H 0.80837 0.21981 0.90988 0.2578 Uiso 1 8 calc R . .
H30 H 0.73981 0.26571 0.88905 0.2926 Uiso 1 8 calc R . .
H31 H 0.70622 0.30362 0.79107 0.2858 Uiso 1 8 calc R . .
H32 H 0.74149 0.2959 0.70734 0.2257 Uiso 1 8 calc R . .
H42 H 1.0351(9) 0.1090(11) 0.503(2) 0.09(3) Uiso 1 8 d . . .
H44 H 0.97428 0.20998 0.61823 0.1478 Uiso 1 8 calc R . .
H45A H 1.08253 0.24728 0.61718 0.2356 Uiso 1 8 calc R . .
H45B H 1.05304 0.24529 0.66402 0.2356 Uiso 1 8 calc R . .
H46A H 1.0004 0.30285 0.60401 0.3564 Uiso 1 8 calc R . .
H46B H 1.04941 0.3251 0.61045 0.3564 Uiso 1 8 calc R . .
H47A H 0.98661 0.2827 0.50285 0.3769 Uiso 1 8 calc R . .
H47B H 1.03902 0.28899 0.50793 0.3769 Uiso 1 8 calc R . .
H48A H 0.9745 0.35863 0.46665 0.3936 Uiso 1 8 calc R . .
H48B H 1.02813 0.36703 0.48028 0.3936 Uiso 1 8 calc R . .
H49A H 0.99348 0.37187 0.58683 1.5550 Uiso 1 8 calc R . .
H49B H 1.03958 0.39647 0.58357 1.5550 Uiso 1 8 calc R . .
H50A H 0.99214 0.45567 0.50539 1.5550 Uiso 1 8 calc R . .
H50B H 0.94828 0.4335 0.51874 1.5550 Uiso 1 8 calc R . .
H51A H 0.9642 0.49988 0.58701 1.5550 Uiso 1 8 calc R . .
H51B H 0.99043 0.45706 0.63454 1.5550 Uiso 1 8 calc R . .
H52A H 1.04025 0.5102 0.56657 1.5550 Uiso 1 8 calc R . .
H52B H 1.06112 0.48292 0.63353 1.5550 Uiso 1 8 calc R . .
H52C H 1.0356 0.5345 0.62966 1.5550 Uiso 1 8 calc R . .
H56 H 0.68455 0.03623 0.58237 0.2901 Uiso 1 8 calc R . .
H57 H 0.61777 0.06853 0.50238 0.3675 Uiso 1 8 calc R . .
H58 H 0.60346 0.14985 0.49427 0.3352 Uiso 1 8 calc R . .
H62 H 0.71388 0.12461 0.72678 0.2100 Uiso 1 8 calc R . .
H63 H 0.71899 0.12883 0.83409 0.2425 Uiso 1 8 calc R . .
H64 H 0.78584 0.10754 0.91452 0.2376 Uiso 1 8 calc R . .
H65 H 0.84926 0.07974 0.89045 0.2166 Uiso 1 8 calc R . .
H66 H 0.84451 0.0736 0.78473 0.1795 Uiso 1 8 calc R . .
H68 H 0.75448 0.00118 0.73185 0.2391 Uiso 1 8 calc R . .
H69 H 0.74785 -0.08478 0.72049 0.3271 Uiso 1 8 calc R . .
H70 H 0.76429 -0.12105 0.63689 0.3312 Uiso 1 8 calc R . .
H71 H 0.77042 -0.07364 0.55424 0.2854 Uiso 1 8 calc R . .
H72 H 0.78081 0.0135 0.56576 0.2404 Uiso 1 8 calc R . .
H82A H 0.63068 0.28444 0.58539 0.3000 Uiso 1 8 calc R . .
H82B H 0.65682 0.24328 0.63538 0.3000 Uiso 1 8 calc R . .
H82C H 0.60742 0.23198 0.58554 0.3000 Uiso 1 8 calc R . .
H83A H 0.6253 0.27599 0.46476 0.2685 Uiso 1 8 calc R . .
H83B H 0.59901 0.225 0.46181 0.2685 Uiso 1 8 calc R . .
H83C H 0.6445 0.22702 0.44278 0.2685 Uiso 1 8 calc R . .
H91A H 0.87512 0.06937 0.47186 0.2835 Uiso 1 8 calc R . .
H91B H 0.87273 0.02864 0.41856 0.2835 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 Au2 2.9286(5) yes . .
Au1 P1 2.281(3) yes . .
Au1 C14 1.976(10) yes . .
Au2 P2 2.253(4) yes . .
Au2 C54 1.926(11) yes . .
Cl1 C91 1.680(18) yes . .
Cl2 C91 1.77(2) yes . .
P1 C15 1.813(10) yes . .
P1 C21 1.816(14) yes . .
P1 C27 1.819(19) yes . .
P2 C55 1.811(13) yes . .
P2 C61 1.792(18) yes . .
P2 C67 1.804(12) yes . .
O1 C1 1.209(13) yes . .
O2 C2 1.169(18) yes . .
O3 C20 1.434(13) yes . .
O3 C60 1.389(14) yes . .
O41 C41 1.23(2) yes . .
O42 C42 1.211(13) yes . .
N1 C1 1.394(16) yes . .
N1 C4 1.386(12) yes . .
N1 C5 1.467(18) yes . .
N2 C1 1.365(18) yes . .
N2 C2 1.441(14) yes . .
N41 C41 1.294(18) yes . .
N41 C44 1.37(2) yes . .
N41 C45 1.448(16) yes . .
N42 C41 1.402(15) yes . .
N42 C42 1.396(19) yes . .
C2 C3 1.437(18) yes . .
C3 C4 1.349(18) yes . .
C3 C13 1.398(13) yes . .
C5 C6 1.50(2) yes . .
C6 C7 1.39(3) yes . .
C7 C8 1.60(3) yes . .
C8 C9 1.55(3) yes . .
C9 C10 1.44(4) yes . .
C10 C11 1.53(4) yes . .
C11 C12 1.52(4) yes . .
C13 C14 1.230(13) yes . .
C15 C16 1.379(16) yes . .
C15 C20 1.404(16) yes . .
C16 C17 1.397(16) yes . .
C17 C18 1.340(19) yes . .
C18 C19 1.321(18) yes . .
C19 C20 1.413(15) yes . .
C19 C81 1.53(2) yes . .
C21 C22 1.36(2) yes . .
C21 C26 1.32(3) yes . .
C22 C23 1.46(3) yes . .
C23 C24 1.36(4) yes . .
C24 C25 1.36(3) yes . .
C25 C26 1.36(3) yes . .
C27 C28 1.38(2) yes . .
C27 C32 1.40(2) yes . .
C28 C29 1.32(3) yes . .
C29 C30 1.41(3) yes . .
C30 C31 1.36(3) yes . .
C31 C32 1.44(3) yes . .
C42 C43 1.449(18) yes . .
C43 C44 1.370(15) yes . .
C43 C53 1.489(19) yes . .
C45 C46 1.56(2) yes . .
C46 C47 1.42(3) yes . .
C47 C48 1.51(3) yes . .
C48 C49 1.56(5) yes . .
C49 C50 1.54(8) yes . .
C50 C51 1.54(9) yes . .
C51 C52 1.54(12) yes . .
C53 C54 1.188(17) yes . .
C55 C56 1.43(2) yes . .
C55 C60 1.362(17) yes . .
C56 C57 1.44(2) yes . .
C57 C58 1.29(3) yes . .
C58 C59 1.37(2) yes . .
C59 C60 1.386(18) yes . .
C59 C81 1.550(19) yes . .
C61 C62 1.36(3) yes . .
C61 C66 1.44(2) yes . .
C62 C63 1.38(4) yes . .
C63 C64 1.37(3) yes . .
C64 C65 1.34(4) yes . .
C65 C66 1.35(3) yes . .
C67 C68 1.35(3) yes . .
C67 C72 1.36(3) yes . .
C68 C69 1.38(3) yes . .
C69 C70 1.32(4) yes . .
C70 C71 1.35(4) yes . .
C71 C72 1.40(2) yes . .
C81 C82 1.53(3) yes . .
C81 C83 1.57(2) yes . .
N2 H2 0.93(5) no . .
N42 H42 0.93(4) no . .
C4 H4 0.930 no . .
C5 H5A 0.970 no . .
C5 H5B 0.970 no . .
C6 H6A 0.970 no . .
C6 H6B 0.970 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.960 no . .
C12 H12B 0.960 no . .
C12 H12C 0.960 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C30 H30 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C44 H44 0.930 no . .
C45 H45A 0.970 no . .
C45 H45B 0.970 no . .
C46 H46A 0.970 no . .
C46 H46B 0.970 no . .
C47 H47A 0.970 no . .
C47 H47B 0.970 no . .
C48 H48A 0.970 no . .
C48 H48B 0.970 no . .
C49 H49A 0.970 no . .
C49 H49B 0.970 no . .
C50 H50A 0.970 no . .
C50 H50B 0.970 no . .
C51 H51A 0.970 no . .
C51 H51B 0.970 no . .
C52 H52A 0.960 no . .
C52 H52B 0.960 no . .
C52 H52C 0.960 no . .
C56 H56 0.930 no . .
C57 H57 0.930 no . .
C58 H58 0.930 no . .
C62 H62 0.930 no . .
C63 H63 0.930 no . .
C64 H64 0.930 no . .
C65 H65 0.930 no . .
C66 H66 0.930 no . .
C68 H68 0.930 no . .
C69 H69 0.930 no . .
C70 H70 0.930 no . .
C71 H71 0.930 no . .
C72 H72 0.930 no . .
C82 H82A 0.960 no . .
C82 H82B 0.960 no . .
C82 H82C 0.960 no . .
C83 H83A 0.960 no . .
C83 H83B 0.960 no . .
C83 H83C 0.960 no . .
C91 H91A 0.970 no . .
C91 H91B 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Au2 Au1 P1 102.38(7) yes . . .
Au2 Au1 C14 90.5(3) yes . . .
P1 Au1 C14 166.9(3) yes . . .
Au1 Au2 P2 95.44(9) yes . . .
Au1 Au2 C54 87.6(3) yes . . .
P2 Au2 C54 176.1(3) yes . . .
Au1 P1 C15 128.8(4) yes . . .
Au1 P1 C21 104.4(5) yes . . .
Au1 P1 C27 111.3(4) yes . . .
C15 P1 C21 100.4(6) yes . . .
C15 P1 C27 102.7(6) yes . . .
C21 P1 C27 107.3(7) yes . . .
Au2 P2 C55 111.8(6) yes . . .
Au2 P2 C61 120.2(6) yes . . .
Au2 P2 C67 109.5(6) yes . . .
C55 P2 C61 105.9(8) yes . . .
C55 P2 C67 103.5(6) yes . . .
C61 P2 C67 104.5(8) yes . . .
C20 O3 C60 116.8(8) yes . . .
C1 N1 C4 121.1(10) yes . . .
C1 N1 C5 119.2(9) yes . . .
C4 N1 C5 119.7(10) yes . . .
C1 N2 C2 129.1(11) yes . . .
C41 N41 C44 118.3(10) yes . . .
C41 N41 C45 122.6(13) yes . . .
C44 N41 C45 119.0(11) yes . . .
C41 N42 C42 127.4(12) yes . . .
O1 C1 N1 124.3(12) yes . . .
O1 C1 N2 122.5(12) yes . . .
N1 C1 N2 113.3(9) yes . . .
O2 C2 N2 119.4(12) yes . . .
O2 C2 C3 127.3(10) yes . . .
N2 C2 C3 113.3(12) yes . . .
C2 C3 C4 118.3(9) yes . . .
C2 C3 C13 119.3(11) yes . . .
C4 C3 C13 122.4(11) yes . . .
N1 C4 C3 125.0(10) yes . . .
N1 C5 C6 116.7(11) yes . . .
C5 C6 C7 113.8(17) yes . . .
C6 C7 C8 117.6(19) yes . . .
C7 C8 C9 106(2) yes . . .
C8 C9 C10 119(3) yes . . .
C9 C10 C11 111(3) yes . . .
C10 C11 C12 108.3(19) yes . . .
C3 C13 C14 171.6(13) yes . . .
Au1 C14 C13 175.1(11) yes . . .
P1 C15 C16 124.0(8) yes . . .
P1 C15 C20 119.9(9) yes . . .
C16 C15 C20 115.4(9) yes . . .
C15 C16 C17 119.5(11) yes . . .
C16 C17 C18 124.5(12) yes . . .
C17 C18 C19 117.4(11) yes . . .
C18 C19 C20 121.2(11) yes . . .
C18 C19 C81 121.4(10) yes . . .
C20 C19 C81 117.0(11) yes . . .
O3 C20 C15 117.3(9) yes . . .
O3 C20 C19 121.3(10) yes . . .
C15 C20 C19 121.2(10) yes . . .
P1 C21 C22 123.0(15) yes . . .
P1 C21 C26 118.6(11) yes . . .
C22 C21 C26 118.3(14) yes . . .
C21 C22 C23 118.6(18) yes . . .
C22 C23 C24 118.0(18) yes . . .
C23 C24 C25 123(2) yes . . .
C24 C25 C26 116(2) yes . . .
C21 C26 C25 126.7(16) yes . . .
P1 C27 C28 113.6(12) yes . . .
P1 C27 C32 120.1(12) yes . . .
C28 C27 C32 125.9(17) yes . . .
C27 C28 C29 118.1(15) yes . . .
C28 C29 C30 120.7(17) yes . . .
C29 C30 C31 121(2) yes . . .
C30 C31 C32 120.5(18) yes . . .
C27 C32 C31 113.7(14) yes . . .
O41 C41 N41 122.4(11) yes . . .
O41 C41 N42 119.3(12) yes . . .
N41 C41 N42 118.2(14) yes . . .
O42 C42 N42 121.4(12) yes . . .
O42 C42 C43 126.7(13) yes . . .
N42 C42 C43 111.8(10) yes . . .
C42 C43 C44 117.6(12) yes . . .
C42 C43 C53 119.7(9) yes . . .
C44 C43 C53 122.6(11) yes . . .
N41 C44 C43 126.4(12) yes . . .
N41 C45 C46 116.0(11) yes . . .
C45 C46 C47 114.6(17) yes . . .
C46 C47 C48 112.6(17) yes . . .
C47 C48 C49 108(2) yes . . .
C48 C49 C50 112(4) yes . . .
C49 C50 C51 112(5) yes . . .
C50 C51 C52 109(8) yes . . .
C43 C53 C54 175.9(10) yes . . .
Au2 C54 C53 170.5(8) yes . . .
P2 C55 C56 121.3(10) yes . . .
P2 C55 C60 122.7(10) yes . . .
C56 C55 C60 115.6(12) yes . . .
C55 C56 C57 118.4(14) yes . . .
C56 C57 C58 122.2(17) yes . . .
C57 C58 C59 120.5(16) yes . . .
C58 C59 C60 118.7(13) yes . . .
C58 C59 C81 122.1(12) yes . . .
C60 C59 C81 119.1(12) yes . . .
O3 C60 C55 114.2(10) yes . . .
O3 C60 C59 121.4(11) yes . . .
C55 C60 C59 124.2(12) yes . . .
P2 C61 C62 124.2(13) yes . . .
P2 C61 C66 120.8(15) yes . . .
C62 C61 C66 115.0(17) yes . . .
C61 C62 C63 120.3(17) yes . . .
C62 C63 C64 121(3) yes . . .
C63 C64 C65 121(3) yes . . .
C64 C65 C66 117.6(18) yes . . .
C61 C66 C65 124.2(19) yes . . .
P2 C67 C68 122.2(14) yes . . .
P2 C67 C72 117.4(13) yes . . .
C68 C67 C72 120.4(13) yes . . .
C67 C68 C69 122.1(19) yes . . .
C68 C69 C70 118(2) yes . . .
C69 C70 C71 121(2) yes . . .
C70 C71 C72 122(2) yes . . .
C67 C72 C71 116.1(18) yes . . .
C19 C81 C59 109.7(11) yes . . .
C19 C81 C82 109.1(12) yes . . .
C19 C81 C83 107.0(13) yes . . .
C59 C81 C82 109.8(15) yes . . .
C59 C81 C83 108.5(12) yes . . .
C82 C81 C83 112.7(12) yes . . .
Cl1 C91 Cl2 107.2(9) yes . . .
C1 N2 H2 114(2) no . . .
C2 N2 H2 116(2) no . . .
C41 N42 H42 117(2) no . . .
C42 N42 H42 115.8(19) no . . .
N1 C4 H4 117.477 no . . .
C3 C4 H4 117.502 no . . .
N1 C5 H5A 108.132 no . . .
N1 C5 H5B 108.132 no . . .
C6 C5 H5A 108.116 no . . .
C6 C5 H5B 108.126 no . . .
H5A C5 H5B 107.313 no . . .
C5 C6 H6A 108.809 no . . .
C5 C6 H6B 108.814 no . . .
C7 C6 H6A 108.788 no . . .
C7 C6 H6B 108.812 no . . .
H6A C6 H6B 107.688 no . . .
C6 C7 H7A 107.922 no . . .
C6 C7 H7B 107.904 no . . .
C8 C7 H7A 107.903 no . . .
C8 C7 H7B 107.891 no . . .
H7A C7 H7B 107.202 no . . .
C7 C8 H8A 110.535 no . . .
C7 C8 H8B 110.540 no . . .
C9 C8 H8A 110.534 no . . .
C9 C8 H8B 110.521 no . . .
H8A C8 H8B 108.686 no . . .
C8 C9 H9A 107.649 no . . .
C8 C9 H9B 107.626 no . . .
C10 C9 H9A 107.645 no . . .
C10 C9 H9B 107.631 no . . .
H9A C9 H9B 107.056 no . . .
C9 C10 H10A 109.356 no . . .
C9 C10 H10B 109.376 no . . .
C11 C10 H10A 109.373 no . . .
C11 C10 H10B 109.375 no . . .
H10A C10 H10B 107.990 no . . .
C10 C11 H11A 110.042 no . . .
C10 C11 H11B 110.045 no . . .
C12 C11 H11A 110.041 no . . .
C12 C11 H11B 110.020 no . . .
H11A C11 H11B 108.398 no . . .
C11 C12 H12A 109.470 no . . .
C11 C12 H12B 109.480 no . . .
C11 C12 H12C 109.466 no . . .
H12A C12 H12B 109.471 no . . .
H12A C12 H12C 109.459 no . . .
H12B C12 H12C 109.481 no . . .
C15 C16 H16 120.252 no . . .
C17 C16 H16 120.280 no . . .
C16 C17 H17 117.777 no . . .
C18 C17 H17 117.772 no . . .
C17 C18 H18 121.308 no . . .
C19 C18 H18 121.324 no . . .
C21 C22 H22 120.706 no . . .
C23 C22 H22 120.707 no . . .
C22 C23 H23 121.022 no . . .
C24 C23 H23 121.020 no . . .
C23 C24 H24 118.726 no . . .
C25 C24 H24 118.711 no . . .
C24 C25 H25 122.079 no . . .
C26 C25 H25 122.087 no . . .
C21 C26 H26 116.653 no . . .
C25 C26 H26 116.643 no . . .
C27 C28 H28 120.932 no . . .
C29 C28 H28 120.940 no . . .
C28 C29 H29 119.667 no . . .
C30 C29 H29 119.670 no . . .
C29 C30 H30 119.477 no . . .
C31 C30 H30 119.498 no . . .
C30 C31 H31 119.722 no . . .
C32 C31 H31 119.729 no . . .
C27 C32 H32 123.156 no . . .
C31 C32 H32 123.165 no . . .
N41 C44 H44 116.780 no . . .
C43 C44 H44 116.779 no . . .
N41 C45 H45A 108.291 no . . .
N41 C45 H45B 108.295 no . . .
C46 C45 H45A 108.280 no . . .
C46 C45 H45B 108.274 no . . .
H45A C45 H45B 107.395 no . . .
C45 C46 H46A 108.627 no . . .
C45 C46 H46B 108.611 no . . .
C47 C46 H46A 108.620 no . . .
C47 C46 H46B 108.620 no . . .
H46A C46 H46B 107.593 no . . .
C46 C47 H47A 109.070 no . . .
C46 C47 H47B 109.071 no . . .
C48 C47 H47A 109.081 no . . .
C48 C47 H47B 109.061 no . . .
H47A C47 H47B 107.831 no . . .
C47 C48 H48A 110.015 no . . .
C47 C48 H48B 110.019 no . . .
C49 C48 H48A 110.013 no . . .
C49 C48 H48B 110.008 no . . .
H48A C48 H48B 108.381 no . . .
C48 C49 H49A 109.202 no . . .
C48 C49 H49B 109.211 no . . .
C50 C49 H49A 109.209 no . . .
C50 C49 H49B 109.225 no . . .
H49A C49 H49B 107.902 no . . .
C49 C50 H50A 109.313 no . . .
C49 C50 H50B 109.320 no . . .
C51 C50 H50A 109.292 no . . .
C51 C50 H50B 109.296 no . . .
H50A C50 H50B 107.946 no . . .
C50 C51 H51A 109.912 no . . .
C50 C51 H51B 109.901 no . . .
C52 C51 H51A 109.921 no . . .
C52 C51 H51B 109.906 no . . .
H51A C51 H51B 108.318 no . . .
C51 C52 H52A 109.471 no . . .
C51 C52 H52B 109.475 no . . .
C51 C52 H52C 109.465 no . . .
H52A C52 H52B 109.477 no . . .
H52A C52 H52C 109.471 no . . .
H52B C52 H52C 109.467 no . . .
C55 C56 H56 120.817 no . . .
C57 C56 H56 120.813 no . . .
C56 C57 H57 118.906 no . . .
C58 C57 H57 118.901 no . . .
C57 C58 H58 119.748 no . . .
C59 C58 H58 119.730 no . . .
C61 C62 H62 119.836 no . . .
C63 C62 H62 119.854 no . . .
C62 C63 H63 119.266 no . . .
C64 C63 H63 119.283 no . . .
C63 C64 H64 119.462 no . . .
C65 C64 H64 119.454 no . . .
C64 C65 H65 121.182 no . . .
C66 C65 H65 121.188 no . . .
C61 C66 H66 117.915 no . . .
C65 C66 H66 117.900 no . . .
C67 C68 H68 118.950 no . . .
C69 C68 H68 118.949 no . . .
C68 C69 H69 120.966 no . . .
C70 C69 H69 120.994 no . . .
C69 C70 H70 119.536 no . . .
C71 C70 H70 119.534 no . . .
C70 C71 H71 118.994 no . . .
C72 C71 H71 119.016 no . . .
C67 C72 H72 121.966 no . . .
C71 C72 H72 121.964 no . . .
C81 C82 H82A 109.473 no . . .
C81 C82 H82B 109.474 no . . .
C81 C82 H82C 109.472 no . . .
H82A C82 H82B 109.469 no . . .
H82A C82 H82C 109.481 no . . .
H82B C82 H82C 109.458 no . . .
C81 C83 H83A 109.469 no . . .
C81 C83 H83B 109.484 no . . .
C81 C83 H83C 109.471 no . . .
H83A C83 H83B 109.463 no . . .
H83A C83 H83C 109.469 no . . .
H83B C83 H83C 109.472 no . . .
Cl1 C91 H91A 110.271 no . . .
Cl1 C91 H91B 110.264 no . . .
Cl2 C91 H91A 110.267 no . . .
Cl2 C91 H91B 110.272 no . . .
H91A C91 H91B 108.549 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au2 Au1 P1 C15 -18.1(2) no . . . .
Au2 Au1 P1 C21 -134.55(13) no . . . .
Au2 Au1 P1 C27 109.96(12) no . . . .
P1 Au1 Au2 P2 -78.96(10) no . . . .
P1 Au1 Au2 C54 103.55(10) no . . . .
C14 Au1 Au2 P2 99.0(4) no . . . .
C14 Au1 Au2 C54 -78.5(4) no . . . .
Au1 Au2 P2 C55 112.09(15) no . . . .
Au1 Au2 P2 C61 -13.00(15) no . . . .
Au1 Au2 P2 C67 -133.78(14) no . . . .
Au1 P1 C15 C16 -120.1(8) no . . . .
Au1 P1 C15 C20 70.0(11) no . . . .
Au1 P1 C21 C22 -137.6(9) no . . . .
Au1 P1 C21 C26 42.3(10) no . . . .
Au1 P1 C27 C28 24.6(9) no . . . .
Au1 P1 C27 C32 -162.7(7) no . . . .
C15 P1 C21 C22 87.6(11) no . . . .
C15 P1 C21 C26 -92.6(10) no . . . .
C21 P1 C15 C16 -1.9(12) no . . . .
C21 P1 C15 C20 -171.8(9) no . . . .
C15 P1 C27 C28 165.6(7) no . . . .
C15 P1 C27 C32 -21.7(10) no . . . .
C27 P1 C15 C16 108.7(10) no . . . .
C27 P1 C15 C20 -61.2(9) no . . . .
C21 P1 C27 C28 -89.1(8) no . . . .
C21 P1 C27 C32 83.6(10) no . . . .
C27 P1 C21 C22 -19.4(12) no . . . .
C27 P1 C21 C26 160.5(9) no . . . .
Au2 P2 C55 C56 118.1(11) no . . . .
Au2 P2 C55 C60 -54.2(14) no . . . .
Au2 P2 C61 C62 131.3(9) no . . . .
Au2 P2 C61 C66 -48.5(10) no . . . .
Au2 P2 C67 C68 142.7(8) no . . . .
Au2 P2 C67 C72 -38.7(9) no . . . .
C55 P2 C61 C62 3.5(12) no . . . .
C55 P2 C61 C66 -176.3(9) no . . . .
C61 P2 C55 C56 -109.2(13) no . . . .
C61 P2 C55 C60 78.4(14) no . . . .
C55 P2 C67 C68 -97.9(10) no . . . .
C55 P2 C67 C72 80.7(10) no . . . .
C67 P2 C55 C56 0.4(15) no . . . .
C67 P2 C55 C60 -172.0(13) no . . . .
C61 P2 C67 C68 12.8(11) no . . . .
C61 P2 C67 C72 -168.6(9) no . . . .
C67 P2 C61 C62 -105.5(10) no . . . .
C67 P2 C61 C66 74.7(10) no . . . .
C20 O3 C60 C55 156.0(11) no . . . .
C20 O3 C60 C59 -28.6(18) no . . . .
C60 O3 C20 C15 -163.4(11) no . . . .
C60 O3 C20 C19 21.3(17) no . . . .
C1 N1 C4 C3 -1.2(13) no . . . .
C4 N1 C1 O1 179.7(8) no . . . .
C4 N1 C1 N2 -0.5(12) no . . . .
C1 N1 C5 C6 112.5(10) no . . . .
C5 N1 C1 O1 -0.9(15) no . . . .
C5 N1 C1 N2 179.0(8) no . . . .
C4 N1 C5 C6 -68.0(11) no . . . .
C5 N1 C4 C3 179.3(8) no . . . .
C1 N2 C2 O2 179.1(9) no . . . .
C1 N2 C2 C3 0.6(14) no . . . .
C2 N2 C1 O1 -179.4(9) no . . . .
C2 N2 C1 N1 0.7(14) no . . . .
C41 N41 C44 C43 -3.7(15) no . . . .
C44 N41 C41 O41 -173.3(9) no . . . .
C44 N41 C41 N42 2.4(14) no . . . .
C41 N41 C45 C46 113.5(13) no . . . .
C45 N41 C41 O41 2.6(16) no . . . .
C45 N41 C41 N42 178.3(9) no . . . .
C44 N41 C45 C46 -70.7(15) no . . . .
C45 N41 C44 C43 -179.7(9) no . . . .
C41 N42 C42 O42 177.3(9) no . . . .
C41 N42 C42 C43 -4.8(14) no . . . .
C42 N42 C41 O41 177.8(9) no . . . .
C42 N42 C41 N41 2.0(15) no . . . .
O2 C2 C3 C4 179.5(10) no . . . .
O2 C2 C3 C13 0.1(16) no . . . .
N2 C2 C3 C4 -2.2(13) no . . . .
N2 C2 C3 C13 178.5(7) no . . . .
C2 C3 C4 N1 2.6(14) no . . . .
C13 C3 C4 N1 -178.1(8) no . . . .
N1 C5 C6 C7 -65.2(15) no . . . .
C5 C6 C7 C8 -166.1(12) no . . . .
C6 C7 C8 C9 -170.8(14) no . . . .
C7 C8 C9 C10 162.9(17) no . . . .
C8 C9 C10 C11 -160.3(18) no . . . .
C9 C10 C11 C12 -73(2) no . . . .
P1 C15 C16 C17 -166.7(8) no . . . .
P1 C15 C20 O3 -14.3(16) no . . . .
P1 C15 C20 C19 161.0(9) no . . . .
C16 C15 C20 O3 175.0(11) no . . . .
C16 C15 C20 C19 -9.7(19) no . . . .
C20 C15 C16 C17 3.6(18) no . . . .
C15 C16 C17 C18 2(2) no . . . .
C16 C17 C18 C19 -2(2) no . . . .
C17 C18 C19 C20 -4(2) no . . . .
C17 C18 C19 C81 168.6(12) no . . . .
C18 C19 C20 O3 -174.5(12) no . . . .
C18 C19 C20 C15 10(2) no . . . .
C18 C19 C81 C59 150.9(13) no . . . .
C18 C19 C81 C82 -88.8(16) no . . . .
C18 C19 C81 C83 33.4(18) no . . . .
C20 C19 C81 C59 -36.0(17) no . . . .
C20 C19 C81 C82 84.2(13) no . . . .
C20 C19 C81 C83 -153.5(11) no . . . .
C81 C19 C20 O3 12.5(19) no . . . .
C81 C19 C20 C15 -162.6(12) no . . . .
P1 C21 C22 C23 179.7(8) no . . . .
P1 C21 C26 C25 -179.1(9) no . . . .
C22 C21 C26 C25 1(2) no . . . .
C26 C21 C22 C23 -0(2) no . . . .
C21 C22 C23 C24 0(2) no . . . .
C22 C23 C24 C25 -1(3) no . . . .
C23 C24 C25 C26 1(3) no . . . .
C24 C25 C26 C21 -1(3) no . . . .
P1 C27 C28 C29 171.5(8) no . . . .
P1 C27 C32 C31 -173.7(7) no . . . .
C28 C27 C32 C31 -1.9(19) no . . . .
C32 C27 C28 C29 -1(2) no . . . .
C27 C28 C29 C30 3(2) no . . . .
C28 C29 C30 C31 -3(3) no . . . .
C29 C30 C31 C32 0(3) no . . . .
C30 C31 C32 C27 2(2) no . . . .
O42 C42 C43 C44 -178.9(9) no . . . .
O42 C42 C43 C53 4.4(15) no . . . .
N42 C42 C43 C44 3.3(12) no . . . .
N42 C42 C43 C53 -173.4(7) no . . . .
C42 C43 C44 N41 0.6(14) no . . . .
C53 C43 C44 N41 177.2(8) no . . . .
N41 C45 C46 C47 -47(2) no . . . .
C45 C46 C47 C48 -163.8(16) no . . . .
C46 C47 C48 C49 -7(3) no . . . .
C47 C48 C49 C50 -159(5) no . . . .
C48 C49 C50 C51 -172(6) no . . . .
C49 C50 C51 C52 83(7) no . . . .
P2 C55 C56 C57 -170.8(13) no . . . .
P2 C55 C60 O3 -11(2) no . . . .
P2 C55 C60 C59 173.8(11) no . . . .
C56 C55 C60 O3 176.3(16) no . . . .
C56 C55 C60 C59 1(3) no . . . .
C60 C55 C56 C57 2(3) no . . . .
C55 C56 C57 C58 -7(4) no . . . .
C56 C57 C58 C59 8(4) no . . . .
C57 C58 C59 C60 -5(4) no . . . .
C57 C58 C59 C81 179(2) no . . . .
C58 C59 C60 O3 -174.8(18) no . . . .
C58 C59 C60 C55 0(3) no . . . .
C58 C59 C81 C19 -153.8(18) no . . . .
C58 C59 C81 C82 86(2) no . . . .
C58 C59 C81 C83 -37(2) no . . . .
C60 C59 C81 C19 30(2) no . . . .
C60 C59 C81 C82 -89.9(17) no . . . .
C60 C59 C81 C83 146.5(15) no . . . .
C81 C59 C60 O3 2(2) no . . . .
C81 C59 C60 C55 176.5(14) no . . . .
P2 C61 C62 C63 173.8(9) no . . . .
P2 C61 C66 C65 -174.4(8) no . . . .
C62 C61 C66 C65 5.8(18) no . . . .
C66 C61 C62 C63 -6.4(19) no . . . .
C61 C62 C63 C64 4(3) no . . . .
C62 C63 C64 C65 0(3) no . . . .
C63 C64 C65 C66 -1(3) no . . . .
C64 C65 C66 C61 -2(2) no . . . .
P2 C67 C68 C69 -179.6(8) no . . . .
P2 C67 C72 C71 -179.0(8) no . . . .
C68 C67 C72 C71 -0.3(18) no . . . .
C72 C67 C68 C69 1.9(19) no . . . .
C67 C68 C69 C70 2(2) no . . . .
C68 C69 C70 C71 -7(3) no . . . .
C69 C70 C71 C72 9(3) no . . . .
C70 C71 C72 C67 -5(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au1 C26 3.396(15) no . .
Au1 C28 3.384(19) no . .
Au1 C66 3.483(17) no . .
Au2 O3 3.452(8) no . .
Au2 C72 3.477(14) no . .
P1 O3 3.002(7) no . .
P2 O3 2.933(7) no . .
O1 C4 3.545(11) no . .
O1 C5 2.805(17) no . .
O2 C1 3.548(16) no . .
O2 C4 3.498(17) no . .
O2 C13 2.844(15) no . .
O2 C14 3.572(14) no . .
O2 C65 3.29(2) no . .
O2 C66 3.445(16) no . .
O3 C27 3.257(15) no . .
O3 C32 3.485(17) no . .
O3 C61 3.345(15) no . .
O3 C62 3.39(2) no . .
O3 C81 2.869(15) no . .
O3 C82 3.473(18) no . .
O41 C42 3.593(17) no . .
O41 C44 3.44(2) no . .
O41 C45 2.740(19) no . .
O42 C41 3.591(15) no . .
O42 C44 3.558(12) no . .
O42 C53 2.928(15) no . .
N1 C2 2.829(18) no . .
N1 C7 3.05(2) no . .
N2 C4 2.649(15) no . .
N41 C42 2.862(15) no . .
N41 C47 2.97(2) no . .
N42 C44 2.606(17) no . .
C1 C3 2.881(14) no . .
C1 C6 3.53(3) no . .
C2 C14 3.488(14) no . .
C4 C6 3.17(2) no . .
C4 C14 3.589(14) no . .
C9 C12 3.02(4) no . .
C14 C66 3.48(2) no . .
C15 C18 2.836(15) no . .
C15 C22 3.551(18) no . .
C15 C26 3.52(2) no . .
C15 C32 3.02(2) no . .
C16 C19 2.738(16) no . .
C16 C21 2.981(17) no . .
C16 C22 3.477(19) no . .
C16 C26 3.531(19) no . .
C17 C20 2.671(17) no . .
C18 C82 3.27(3) no . .
C18 C83 2.804(18) no . .
C19 C60 2.831(17) no . .
C20 C27 3.323(19) no . .
C20 C32 3.27(2) no . .
C20 C55 3.580(17) no . .
C20 C59 2.827(18) no . .
C20 C82 3.23(2) no . .
C21 C24 2.74(3) no . .
C22 C25 2.78(3) no . .
C22 C27 3.19(2) no . .
C22 C32 3.56(2) no . .
C23 C26 2.68(2) no . .
C27 C30 2.69(3) no . .
C28 C31 2.79(2) no . .
C28 C63 3.58(3) no . .
C29 C32 2.82(2) no . .
C29 C63 3.45(2) no . .
C29 C64 3.46(2) no . .
C41 C43 2.80(2) no . .
C41 C46 3.52(2) no . .
C41 C47 3.58(2) no . .
C44 C46 3.18(2) no . .
C44 C54 3.577(18) no . .
C46 C49 2.56(5) no . .
C49 C52 3.24(11) no . .
C55 C58 2.81(2) no . .
C55 C62 3.12(3) no . .
C55 C72 3.47(2) no . .
C56 C59 2.76(2) no . .
C56 C67 3.02(2) no . .
C56 C72 3.38(2) no . .
C57 C60 2.70(2) no . .
C58 C82 3.32(3) no . .
C58 C83 2.92(2) no . .
C60 C61 3.566(19) no . .
C60 C62 3.54(3) no . .
C60 C82 3.32(2) no . .
C61 C64 2.78(3) no . .
C61 C68 3.05(2) no . .
C62 C65 2.78(3) no . .
C63 C66 2.67(4) no . .
C66 C67 3.51(2) no . .
C66 C68 3.49(2) no . .
C67 C70 2.72(2) no . .
C68 C71 2.66(3) no . .
C69 C72 2.77(3) no . .
O1 O42 3.497(12) no . 4_555
O1 N42 2.924(13) no . 4_555
O2 N42 3.528(12) no . 2_756
O2 C91 3.30(2) no . 4_555
O42 O1 3.497(12) no . 4_554
O42 N1 3.497(12) no . 2_756
O42 N2 3.291(10) no . 2_756
O42 N2 2.816(13) no . 4_554
O42 C1 3.411(13) no . 2_756
O42 C1 3.582(16) no . 4_554
O42 C2 3.404(12) no . 2_756
O42 C3 3.542(12) no . 2_756
O42 C4 3.535(12) no . 2_756
O42 C91 3.075(16) no . .
N1 O42 3.497(12) no . 2_756
N2 O42 3.291(10) no . 2_756
N2 O42 2.816(13) no . 4_555
N42 O1 2.924(13) no . 4_554
N42 O2 3.528(12) no . 2_756
N42 C2 3.490(14) no . 2_756
N42 C3 3.594(14) no . 2_756
C1 O42 3.411(13) no . 2_756
C1 O42 3.582(16) no . 4_555
C2 O42 3.404(12) no . 2_756
C2 N42 3.490(14) no . 2_756
C2 C42 3.431(16) no . 2_756
C3 O42 3.542(12) no . 2_756
C3 N42 3.594(14) no . 2_756
C3 C42 3.288(14) no . 2_756
C3 C43 3.478(13) no . 2_756
C4 O42 3.535(12) no . 2_756
C4 C42 3.505(15) no . 2_756
C4 C43 3.451(13) no . 2_756
C4 C53 3.325(13) no . 2_756
C42 C2 3.431(16) no . 2_756
C42 C3 3.288(14) no . 2_756
C42 C4 3.505(15) no . 2_756
C43 C3 3.478(13) no . 2_756
C43 C4 3.451(13) no . 2_756
C50 C52 3.40(15) no . 3_766
C50 C57 3.58(7) no . 7_656
C52 C50 3.40(15) no . 3_766
C53 C4 3.325(13) no . 2_756
C57 C50 3.58(7) no . 7_656
C91 O2 3.30(2) no . 4_554
C91 O42 3.075(16) no . .
Au1 H26 2.9172 no . .
Au1 H28 2.7740 no . .
Au1 H66 3.1830 no . .
Au2 H66 3.5427 no . .
Au2 H72 3.0300 no . .
P1 H16 2.9561 no . .
P1 H22 2.9132 no . .
P1 H26 2.7171 no . .
P1 H28 2.7306 no . .
P1 H32 2.9303 no . .
P2 H56 2.9508 no . .
P2 H62 2.9142 no . .
P2 H66 2.8822 no . .
P2 H68 2.8536 no . .
P2 H72 2.8039 no . .
O1 H2 2.41(3) no . .
O1 H5A 2.3666 no . .
O1 H5B 3.5008 no . .
O1 H7A 3.5765 no . .
O1 H7B 3.1941 no . .
O2 H2 2.44(3) no . .
O2 H65 2.6218 no . .
O2 H66 2.8963 no . .
O3 H32 3.3550 no . .
O3 H62 2.9851 no . .
O3 H82B 3.0272 no . .
O41 H42 2.44(3) no . .
O41 H45A 2.3245 no . .
O41 H45B 3.4166 no . .
O41 H47B 3.2226 no . .
O42 H42 2.44(3) no . .
N1 H2 3.13(5) no . .
N1 H6A 2.7066 no . .
N1 H6B 3.3248 no . .
N1 H7A 2.8200 no . .
N1 H7B 3.1492 no . .
N2 H4 3.5788 no . .
N41 H42 3.13(4) no . .
N41 H46A 2.8594 no . .
N41 H46B 3.3383 no . .
N41 H47A 2.8126 no . .
N41 H47B 2.9492 no . .
N42 H44 3.5353 no . .
C1 H4 3.2405 no . .
C1 H5A 2.4725 no . .
C1 H5B 3.1027 no . .
C1 H7A 3.3007 no . .
C1 H7B 3.4171 no . .
C2 H4 3.2277 no . .
C3 H2 3.24(5) no . .
C4 H2 3.58(5) no . .
C4 H5A 3.2426 no . .
C4 H5B 2.6508 no . .
C4 H6A 2.8956 no . .
C4 H7A 3.4122 no . .
C5 H4 2.5817 no . .
C5 H7A 2.6819 no . .
C5 H7B 2.4831 no . .
C6 H4 3.0278 no . .
C6 H8A 2.7610 no . .
C6 H8B 2.8710 no . .
C7 H5A 2.6000 no . .
C7 H5B 3.2204 no . .
C7 H9A 2.7771 no . .
C7 H9B 2.5103 no . .
C8 H6A 2.8367 no . .
C8 H6B 2.6423 no . .
C8 H10A 2.9116 no . .
C8 H10B 2.6531 no . .
C9 H7A 2.5850 no . .
C9 H7B 2.7249 no . .
C9 H11A 2.5768 no . .
C9 H11B 3.2664 no . .
C9 H12A 2.7516 no . .
C9 H12B 3.3032 no . .
C10 H8A 2.7235 no . .
C10 H8B 2.9297 no . .
C10 H12A 2.6914 no . .
C10 H12B 2.6048 no . .
C10 H12C 3.3065 no . .
C11 H9A 2.7425 no . .
C11 H9B 2.4551 no . .
C12 H9A 2.7943 no . .
C12 H9B 3.1232 no . .
C12 H10A 2.5637 no . .
C12 H10B 3.3040 no . .
C13 H4 2.5538 no . .
C13 H66 3.1145 no . .
C14 H4 3.5712 no . .
C14 H66 2.7804 no . .
C15 H17 3.2231 no . .
C15 H22 3.5865 no . .
C15 H26 3.4905 no . .
C15 H32 2.5988 no . .
C16 H18 3.2587 no . .
C16 H32 3.1037 no . .
C18 H16 3.2443 no . .
C18 H82A 3.0728 no . .
C18 H82B 3.5677 no . .
C18 H83A 2.5379 no . .
C18 H83C 2.9139 no . .
C19 H17 3.1065 no . .
C19 H32 3.3036 no . .
C19 H82A 2.6842 no . .
C19 H82B 2.6525 no . .
C19 H82C 3.3224 no . .
C19 H83A 2.6577 no . .
C19 H83B 3.3261 no . .
C19 H83C 2.6694 no . .
C20 H16 3.2087 no . .
C20 H17 3.5999 no . .
C20 H18 3.2318 no . .
C20 H32 2.7952 no . .
C20 H82A 3.5997 no . .
C20 H82B 2.9643 no . .
C21 H16 2.5337 no . .
C21 H23 3.2622 no . .
C21 H25 3.2235 no . .
C22 H16 2.9474 no . .
C22 H24 3.2602 no . .
C22 H26 3.1277 no . .
C23 H25 3.2292 no . .
C24 H22 3.2580 no . .
C24 H26 3.1342 no . .
C25 H23 3.2225 no . .
C26 H16 2.9140 no . .
C26 H22 3.1462 no . .
C26 H24 3.1464 no . .
C27 H22 2.7691 no . .
C27 H29 3.1638 no . .
C27 H31 3.2250 no . .
C28 H22 3.4467 no . .
C28 H30 3.2030 no . .
C28 H32 3.3081 no . .
C29 H31 3.2505 no . .
C29 H63 3.5371 no . .
C29 H64 3.5417 no . .
C30 H28 3.2241 no . .
C30 H32 3.2814 no . .
C31 H29 3.2429 no . .
C32 H22 2.8808 no . .
C32 H28 3.2968 no . .
C32 H30 3.2706 no . .
C32 H82B 3.2977 no . .
C41 H44 3.1060 no . .
C41 H45A 2.4592 no . .
C41 H45B 3.0290 no . .
C41 H47A 3.4166 no . .
C41 H47B 3.2291 no . .
C42 H44 3.2445 no . .
C43 H42 3.20(4) no . .
C44 H42 3.54(4) no . .
C44 H45A 3.2063 no . .
C44 H45B 2.5971 no . .
C44 H46A 3.0592 no . .
C44 H47A 3.1735 no . .
C45 H44 2.5296 no . .
C45 H47A 2.8050 no . .
C45 H47B 2.5746 no . .
C46 H44 3.0272 no . .
C46 H48A 3.1146 no . .
C46 H48B 3.0350 no . .
C46 H49A 2.2107 no . .
C46 H49B 2.6561 no . .
C47 H45A 2.8156 no . .
C47 H45B 3.2975 no . .
C47 H49A 2.5258 no . .
C47 H49B 2.8232 no . .
C48 H46A 2.7294 no . .
C48 H46B 2.4965 no . .
C48 H50A 2.6940 no . .
C48 H50B 2.8083 no . .
C49 H46A 2.5532 no . .
C49 H46B 2.2222 no . .
C49 H47A 3.0881 no . .
C49 H47B 3.1757 no . .
C49 H51A 3.3520 no . .
C49 H51B 2.5991 no . .
C49 H52A 3.3527 no . .
C49 H52B 3.1242 no . .
C50 H48A 2.6364 no . .
C50 H48B 2.9230 no . .
C50 H52A 2.5240 no . .
C50 H52B 2.8673 no . .
C50 H52C 3.3042 no . .
C51 H49A 2.7859 no . .
C51 H49B 2.6719 no . .
C52 H49B 2.9093 no . .
C52 H50A 2.5336 no . .
C52 H50B 3.3100 no . .
C53 H44 2.6273 no . .
C54 H44 3.4850 no . .
C55 H57 3.2961 no . .
C55 H62 2.6600 no . .
C55 H72 3.4207 no . .
C56 H58 3.2281 no . .
C56 H62 3.4517 no . .
C56 H72 3.4464 no . .
C58 H56 3.2154 no . .
C58 H82C 3.0824 no . .
C58 H83B 2.6784 no . .
C58 H83C 3.0071 no . .
C59 H57 3.1513 no . .
C59 H82A 3.3495 no . .
C59 H82B 2.7118 no . .
C59 H82C 2.6771 no . .
C59 H83A 3.3631 no . .
C59 H83B 2.7247 no . .
C59 H83C 2.6871 no . .
C60 H56 3.2145 no . .
C60 H58 3.2164 no . .
C60 H62 2.9252 no . .
C60 H82B 3.1185 no . .
C61 H63 3.2094 no . .
C61 H65 3.3017 no . .
C61 H68 2.5666 no . .
C62 H64 3.2260 no . .
C62 H66 3.1966 no . .
C62 H68 3.1134 no . .
C63 H29 3.5218 no . .
C63 H65 3.2018 no . .
C64 H28 3.4529 no . .
C64 H29 3.2034 no . .
C64 H62 3.2259 no . .
C64 H66 3.1354 no . .
C65 H28 3.2847 no . .
C65 H63 3.1869 no . .
C66 H28 3.3670 no . .
C66 H62 3.2180 no . .
C66 H64 3.1464 no . .
C66 H68 2.9601 no . .
C67 H56 2.5703 no . .
C67 H66 3.4372 no . .
C67 H69 3.2257 no . .
C67 H71 3.1863 no . .
C68 H56 3.0620 no . .
C68 H66 3.5588 no . .
C68 H70 3.1581 no . .
C68 H71 3.5908 no . .
C68 H72 3.2025 no . .
C69 H71 3.1433 no . .
C70 H68 3.1476 no . .
C70 H72 3.2435 no . .
C71 H56 3.5561 no . .
C71 H68 3.5926 no . .
C71 H69 3.1605 no . .
C72 H56 2.8634 no . .
C72 H68 3.1860 no . .
C72 H70 3.2348 no . .
C81 H18 2.6576 no . .
C81 H58 2.7066 no . .
C82 H18 3.3978 no . .
C82 H32 3.5818 no . .
C82 H58 3.3397 no . .
C82 H83A 2.7759 no . .
C82 H83B 2.7656 no . .
C82 H83C 3.3922 no . .
C83 H18 2.4596 no . .
C83 H58 2.6359 no . .
C83 H82A 2.7378 no . .
C83 H82B 3.3992 no . .
C83 H82C 2.7863 no . .
H4 H5A 3.4934 no . .
H4 H5B 2.5376 no . .
H4 H6A 2.5380 no . .
H5A H6A 2.8025 no . .
H5A H6B 2.3318 no . .
H5A H7A 2.9937 no . .
H5A H7B 2.2884 no . .
H5B H6A 2.3386 no . .
H5B H6B 2.2588 no . .
H5B H7A 3.5403 no . .
H5B H7B 3.3498 no . .
H6A H7A 2.1460 no . .
H6A H7B 2.7091 no . .
H6A H8A 2.7092 no . .
H6A H8B 3.2996 no . .
H6B H7A 2.7111 no . .
H6B H7B 2.3097 no . .
H6B H8A 2.8278 no . .
H6B H8B 2.6264 no . .
H7A H8A 2.4813 no . .
H7A H8B 2.8879 no . .
H7A H9A 2.9587 no . .
H7A H9B 2.2052 no . .
H7B H8A 2.8918 no . .
H7B H8B 2.3843 no . .
H7B H9A 2.6313 no . .
H7B H9B 2.7738 no . .
H8A H9A 2.8448 no . .
H8A H9B 2.4807 no . .
H8A H10A 3.1462 no . .
H8A H10B 2.4439 no . .
H8B H9A 2.2984 no . .
H8B H9B 2.8366 no . .
H8B H10A 2.9494 no . .
H8B H10B 3.0762 no . .
H9A H10A 2.1637 no . .
H9A H10B 2.7406 no . .
H9A H11A 2.9810 no . .
H9A H12A 2.3121 no . .
H9A H12B 2.9727 no . .
H9B H10A 2.7352 no . .
H9B H10B 2.3872 no . .
H9B H11A 2.2062 no . .
H9B H11B 3.3225 no . .
H9B H12A 2.7689 no . .
H10A H11A 2.8393 no . .
H10A H11B 2.4345 no . .
H10A H12A 2.8534 no . .
H10A H12B 2.3255 no . .
H10A H12C 3.4430 no . .
H10B H11A 2.4416 no . .
H10B H11B 2.2941 no . .
H10B H12B 3.4400 no . .
H11A H12A 2.3295 no . .
H11A H12B 2.8330 no . .
H11A H12C 2.3872 no . .
H11B H12A 2.8326 no . .
H11B H12B 2.3907 no . .
H11B H12C 2.3262 no . .
H16 H17 2.2996 no . .
H16 H22 3.2586 no . .
H16 H26 3.1781 no . .
H16 H32 3.5621 no . .
H17 H18 2.2572 no . .
H18 H82A 3.0606 no . .
H18 H83A 1.9347 no . .
H18 H83B 3.3573 no . .
H18 H83C 2.6048 no . .
H22 H23 2.4110 no . .
H22 H32 2.9809 no . .
H23 H24 2.2881 no . .
H24 H25 2.2991 no . .
H24 H51B 3.4619 no . .
H25 H26 2.2702 no . .
H25 H46A 2.7628 no . .
H25 H49A 3.1740 no . .
H26 H44 3.2141 no . .
H28 H29 2.2625 no . .
H28 H65 3.5985 no . .
H29 H30 2.3286 no . .
H29 H64 3.0805 no . .
H30 H31 2.2808 no . .
H31 H32 2.4078 no . .
H32 H82A 3.5557 no . .
H32 H82B 2.8997 no . .
H44 H45A 3.4419 no . .
H44 H45B 2.4587 no . .
H44 H46A 2.6497 no . .
H44 H47A 3.2928 no . .
H45A H46A 2.8341 no . .
H45A H46B 2.2901 no . .
H45A H47A 3.2937 no . .
H45A H47B 2.5691 no . .
H45B H46A 2.2930 no . .
H45B H46B 2.4130 no . .
H45B H47A 3.5750 no . .
H45B H47B 3.4887 no . .
H46A H47A 2.1734 no . .
H46A H47B 2.7391 no . .
H46A H48A 3.2031 no . .
H46A H48B 3.5209 no . .
H46A H49A 1.8766 no . .
H46A H49B 2.8627 no . .
H46B H47A 2.7380 no . .
H46B H47B 2.3582 no . .
H46B H48A 3.3383 no . .
H46B H48B 2.9193 no . .
H46B H49A 2.0335 no . .
H46B H49B 1.9853 no . .
H47A H48A 2.1609 no . .
H47A H48B 2.7010 no . .
H47A H49A 2.9667 no . .
H47B H48A 2.6358 no . .
H47B H48B 2.1621 no . .
H47B H49A 3.3630 no . .
H47B H49B 3.3042 no . .
H48A H49A 2.5167 no . .
H48A H49B 2.8515 no . .
H48A H50A 2.7208 no . .
H48A H50B 2.5497 no . .
H48B H49A 2.8486 no . .
H48B H49B 2.3013 no . .
H48B H50A 2.7338 no . .
H48B H50B 3.3247 no . .
H49A H50A 2.8463 no . .
H49A H50B 2.3364 no . .
H49A H51A 3.5283 no . .
H49A H51B 2.5130 no . .
H49A H52B 3.5584 no . .
H49B H50A 2.4227 no . .
H49B H50B 2.8463 no . .
H49B H51B 2.6752 no . .
H49B H52A 3.0567 no . .
H49B H52B 2.5426 no . .
H50A H51A 2.5023 no . .
H50A H51B 2.8329 no . .
H50A H52A 2.1808 no . .
H50A H52B 2.9829 no . .
H50A H52C 3.3415 no . .
H50B H51A 2.2612 no . .
H50B H51B 2.5091 no . .
H50B H52A 3.3423 no . .
H51A H52A 2.5060 no . .
H51A H52B 2.8191 no . .
H51A H52C 2.2588 no . .
H51B H52A 2.8208 no . .
H51B H52B 2.2618 no . .
H51B H52C 2.5008 no . .
H56 H57 2.3635 no . .
H56 H68 3.3886 no . .
H56 H72 3.1202 no . .
H57 H58 2.2077 no . .
H58 H82C 2.9351 no . .
H58 H83A 3.5285 no . .
H58 H83B 2.1151 no . .
H58 H83C 2.8218 no . .
H62 H63 2.2960 no . .
H62 H68 3.5043 no . .
H63 H64 2.2789 no . .
H64 H65 2.2791 no . .
H65 H66 2.2675 no . .
H66 H68 3.2368 no . .
H68 H69 2.3077 no . .
H69 H70 2.2583 no . .
H70 H71 2.2580 no . .
H71 H72 2.3478 no . .
H82A H83A 2.5907 no . .
H82A H83B 3.0005 no . .
H82C H83A 3.0884 no . .
H82C H83B 2.6315 no . .
Au1 H45B 3.1758 no . 2_756
Au2 H5B 2.8228 no . 2_756
Au2 H17 3.5913 no . 7_656
Au2 H18 3.2248 no . 7_656
Cl1 H8A 3.5311 no . 3_756
Cl1 H8B 3.3929 no . 3_756
Cl1 H69 3.4697 no . 4_554
Cl1 H82A 3.5012 no . 7_656
Cl2 H5A 3.4918 no . 2_756
Cl2 H5B 3.5954 no . 2_756
Cl2 H64 3.5249 no . 4_554
Cl2 H65 3.3938 no . 4_554
Cl2 H72 2.8290 no . .
O1 H42 2.00(4) no . 4_555
O2 H6A 3.4781 no . 2_756
O2 H8A 3.1394 no . 2_756
O2 H42 3.24(4) no . 2_756
O2 H91B 2.3343 no . 4_555
O41 H11B 3.3800 no . 3_756
O41 H28 2.9374 no . 2_756
O41 H29 3.2422 no . 2_756
O41 H65 3.3379 no . 2_756
O42 H2 1.90(5) no . 4_554
O42 H10B 3.0098 no . 3_756
O42 H91A 2.4078 no . .
O42 H91B 2.9173 no . .
N2 H2 3.48(5) no . 3_757
N2 H8A 2.9923 no . 2_756
N2 H10B 3.5395 no . 2_756
N2 H42 3.18(3) no . 4_555
N2 H91B 3.5515 no . 4_555
N42 H2 3.12(4) no . 4_554
N42 H10B 3.1557 no . 3_756
N42 H11B 3.1996 no . 3_756
C1 H42 2.90(4) no . 4_555
C2 H6A 3.1570 no . 2_756
C2 H8A 3.0397 no . 2_756
C2 H42 3.40(4) no . 2_756
C2 H91B 3.2522 no . 4_555
C3 H4 3.2865 no . 2_756
C3 H6A 2.7975 no . 2_756
C4 H4 3.2514 no . 2_756
C4 H6A 3.3677 no . 2_756
C7 H7A 3.5428 no . 2_756
C9 H9B 3.5129 no . 2_756
C10 H82A 3.4146 no . 5_545
C12 H12A 2.9885 no . 2_756
C13 H4 2.8768 no . 2_756
C13 H6A 2.8371 no . 2_756
C14 H4 3.1800 no . 2_756
C14 H6A 3.3928 no . 2_756
C14 H45B 3.4968 no . 2_756
C15 H83C 3.0740 no . 7_656
C16 H83C 2.6821 no . 7_656
C17 H83C 3.4204 no . 7_656
C21 H45A 3.5358 no . 2_756
C21 H45B 3.1359 no . 2_756
C22 H46B 3.3108 no . 2_756
C23 H46B 3.0429 no . 2_756
C23 H49B 3.2658 no . 2_756
C23 H52B 3.5038 no . 2_756
C24 H24 3.5382 no . 2_756
C24 H25 3.2903 no . 2_756
C24 H46B 3.2781 no . 2_756
C25 H25 2.9859 no . 2_756
C25 H45B 3.4156 no . 2_756
C26 H45B 3.0024 no . 2_756
C26 H83C 3.1469 no . 7_656
C28 H45A 3.0539 no . 2_756
C30 H70 3.1683 no . 6_656
C31 H69 3.5670 no . 6_656
C31 H70 2.8684 no . 6_656
C41 H11B 3.1241 no . 3_756
C42 H2 2.81(5) no . 4_554
C42 H10B 3.0645 no . 3_756
C42 H91A 3.1742 no . .
C43 H4 3.4238 no . 2_756
C43 H83A 3.1633 no . 7_656
C43 H91A 3.4253 no . .
C44 H83A 3.3245 no . 7_656
C44 H83B 3.3576 no . 7_656
C45 H28 3.3301 no . 2_756
C47 H11B 3.3404 no . 3_756
C48 H58 3.3464 no . 7_656
C49 H58 3.3494 no . 7_656
C50 H50A 3.1296 no . 3_766
C50 H52A 2.5342 no . 3_766
C50 H52C 3.5862 no . 3_766
C50 H57 2.8571 no . 7_656
C50 H58 3.4179 no . 7_656
C51 H50A 3.0562 no . 3_766
C51 H52A 3.3806 no . 3_766
C51 H57 3.4716 no . 7_656
C52 H50A 2.5698 no . 3_766
C52 H50B 3.3897 no . 3_766
C53 H4 3.0664 no . 2_756
C53 H5B 3.2086 no . 2_756
C53 H18 3.2509 no . 7_656
C53 H83A 2.6851 no . 7_656
C53 H91A 2.8436 no . .
C54 H4 3.2790 no . 2_756
C54 H5B 2.7477 no . 2_756
C54 H18 2.7511 no . 7_656
C54 H83A 2.8176 no . 7_656
C54 H91A 2.9700 no . .
C55 H17 3.5730 no . 7_656
C57 H50B 2.6144 no . 7_656
C58 H48A 3.3431 no . 7_656
C58 H50B 3.0029 no . 7_656
C59 H17 3.4965 no . 7_656
C60 H17 3.2715 no . 7_656
C65 H91B 3.5358 no . 4_555
C67 H6B 3.0938 no . 2_756
C68 H6B 3.4290 no . 2_756
C70 H6B 3.5523 no . 2_756
C70 H31 3.2950 no . 6_646
C71 H6B 3.3060 no . 2_756
C72 H5A 3.5583 no . 2_756
C72 H5B 3.4719 no . 2_756
C72 H6B 3.0292 no . 2_756
C82 H10A 3.0289 no . 5_455
C83 H16 3.4157 no . 7_656
C83 H26 3.2186 no . 7_656
C83 H44 3.3767 no . 7_656
H2 O42 1.90(5) no . 4_555
H2 N2 3.48(5) no . 3_757
H2 N42 3.12(4) no . 4_555
H2 C42 2.81(5) no . 4_555
H2 H2 3.48(6) no . 3_757
H2 H8A 2.8895 no . 2_756
H2 H10B 2.9747 no . 2_756
H2 H42 2.66(5) no . 4_555
H2 H91A 3.4810 no . 4_555
H2 H91B 3.0359 no . 4_555
H4 C3 3.2865 no . 2_756
H4 C4 3.2514 no . 2_756
H4 C13 2.8768 no . 2_756
H4 C14 3.1800 no . 2_756
H4 C43 3.4238 no . 2_756
H4 C53 3.0664 no . 2_756
H4 C54 3.2790 no . 2_756
H4 H4 2.8521 no . 2_756
H5A Cl2 3.4918 no . 2_756
H5A C72 3.5583 no . 2_756
H5A H72 3.3469 no . 2_756
H5B Au2 2.8228 no . 2_756
H5B Cl2 3.5954 no . 2_756
H5B C53 3.2086 no . 2_756
H5B C54 2.7477 no . 2_756
H5B C72 3.4719 no . 2_756
H5B H72 3.1299 no . 2_756
H5B H91A 3.3081 no . 2_756
H6A O2 3.4781 no . 2_756
H6A C2 3.1570 no . 2_756
H6A C3 2.7975 no . 2_756
H6A C4 3.3677 no . 2_756
H6A C13 2.8371 no . 2_756
H6A C14 3.3928 no . 2_756
H6A H66 3.5059 no . 2_756
H6B C67 3.0938 no . 2_756
H6B C68 3.4290 no . 2_756
H6B C70 3.5523 no . 2_756
H6B C71 3.3060 no . 2_756
H6B C72 3.0292 no . 2_756
H6B H66 3.4752 no . 2_756
H6B H72 3.3341 no . 2_756
H7A C7 3.5428 no . 2_756
H7A H7A 2.5859 no . 2_756
H7A H9B 2.9283 no . 2_756
H7B H11A 3.5643 no . 2_756
H8A Cl1 3.5311 no . 3_756
H8A O2 3.1394 no . 2_756
H8A N2 2.9923 no . 2_756
H8A C2 3.0397 no . 2_756
H8A H2 2.8895 no . 2_756
H8A H91B 3.3412 no . 3_756
H8B Cl1 3.3929 no . 3_756
H8B H31 3.4242 no . 5_545
H9A H9B 3.5445 no . 2_756
H9A H11A 3.4373 no . 2_756
H9B C9 3.5129 no . 2_756
H9B H7A 2.9283 no . 2_756
H9B H9A 3.5445 no . 2_756
H9B H9B 2.6570 no . 2_756
H9B H11A 3.5436 no . 2_756
H10A C82 3.0289 no . 5_545
H10A H82A 2.5984 no . 5_545
H10A H82B 3.1144 no . 5_545
H10A H82C 2.8824 no . 5_545
H10B O42 3.0098 no . 3_756
H10B N2 3.5395 no . 2_756
H10B N42 3.1557 no . 3_756
H10B C42 3.0645 no . 3_756
H10B H2 2.9747 no . 2_756
H10B H42 3.1336 no . 3_756
H10B H82A 3.4189 no . 5_545
H11A H7B 3.5643 no . 2_756
H11A H9A 3.4373 no . 2_756
H11A H9B 3.5436 no . 2_756
H11A H12A 3.4432 no . 2_756
H11A H42 3.5970 no . 3_756
H11B O41 3.3800 no . 3_756
H11B N42 3.1996 no . 3_756
H11B C41 3.1241 no . 3_756
H11B C47 3.3404 no . 3_756
H11B H42 3.3559 no . 3_756
H11B H47A 2.8625 no . 3_756
H11B H47B 2.8987 no . 3_756
H12A C12 2.9885 no . 2_756
H12A H11A 3.4432 no . 2_756
H12A H12A 2.2856 no . 2_756
H12A H12C 2.9121 no . 2_756
H12B H82C 3.0407 no . 5_545
H12C H12A 2.9121 no . 2_756
H12C H47B 3.5649 no . 3_756
H16 C83 3.4157 no . 7_656
H16 H83C 2.4769 no . 7_656
H17 Au2 3.5913 no . 7_656
H17 C55 3.5730 no . 7_656
H17 C59 3.4965 no . 7_656
H17 C60 3.2715 no . 7_656
H18 Au2 3.2248 no . 7_656
H18 C53 3.2509 no . 7_656
H18 C54 2.7511 no . 7_656
H22 H69 3.2271 no . 6_656
H23 H46B 3.2600 no . 2_756
H23 H49B 2.9352 no . 2_756
H23 H52B 2.7087 no . 2_756
H24 C24 3.5382 no . 2_756
H24 H24 2.8495 no . 2_756
H24 H25 3.1069 no . 2_756
H24 H49A 3.4587 no . 2_756
H24 H49B 3.5554 no . 2_756
H24 H51B 2.9825 no . 2_756
H24 H52B 3.5252 no . 2_756
H25 C24 3.2903 no . 2_756
H25 C25 2.9859 no . 2_756
H25 H24 3.1069 no . 2_756
H25 H25 2.5518 no . 2_756
H26 C83 3.2186 no . 7_656
H26 H45B 3.1608 no . 2_756
H26 H83A 3.2721 no . 7_656
H26 H83B 3.1507 no . 7_656
H26 H83C 2.7208 no . 7_656
H28 O41 2.9374 no . 2_756
H28 C45 3.3301 no . 2_756
H28 H45A 2.5201 no . 2_756
H28 H45B 3.3887 no . 2_756
H29 O41 3.2422 no . 2_756
H30 H70 3.0677 no . 6_656
H31 C70 3.2950 no . 6_656
H31 H8B 3.4242 no . 5_455
H31 H69 3.3313 no . 6_656
H31 H70 2.5271 no . 6_656
H32 H69 3.5177 no . 6_656
H42 O1 2.00(4) no . 4_554
H42 O2 3.24(4) no . 2_756
H42 N2 3.18(3) no . 4_554
H42 C1 2.90(4) no . 4_554
H42 C2 3.40(4) no . 2_756
H42 H2 2.66(5) no . 4_554
H42 H10B 3.1336 no . 3_756
H42 H11A 3.5970 no . 3_756
H42 H11B 3.3559 no . 3_756
H44 C83 3.3767 no . 7_656
H44 H83A 2.9976 no . 7_656
H44 H83B 2.9102 no . 7_656
H45A C21 3.5358 no . 2_756
H45A C28 3.0539 no . 2_756
H45A H28 2.5201 no . 2_756
H45B Au1 3.1758 no . 2_756
H45B C14 3.4968 no . 2_756
H45B C21 3.1359 no . 2_756
H45B C25 3.4156 no . 2_756
H45B C26 3.0024 no . 2_756
H45B H26 3.1608 no . 2_756
H45B H28 3.3887 no . 2_756
H46A H58 3.4230 no . 7_656
H46A H83B 2.9826 no . 7_656
H46B C22 3.3108 no . 2_756
H46B C23 3.0429 no . 2_756
H46B C24 3.2781 no . 2_756
H46B H23 3.2600 no . 2_756
H47A H11B 2.8625 no . 3_756
H47A H58 3.2915 no . 7_656
H47A H82C 2.9030 no . 7_656
H47A H83B 2.9504 no . 7_656
H47B H11B 2.8987 no . 3_756
H47B H12C 3.5649 no . 3_756
H48A C58 3.3431 no . 7_656
H48A H52A 3.5710 no . 3_766
H48A H52C 3.4936 no . 3_766
H48A H58 2.7747 no . 7_656
H48A H82C 3.3875 no . 7_656
H49A H24 3.4587 no . 2_756
H49A H58 2.9545 no . 7_656
H49B C23 3.2658 no . 2_756
H49B H23 2.9352 no . 2_756
H49B H24 3.5554 no . 2_756
H50A C50 3.1296 no . 3_766
H50A C51 3.0562 no . 3_766
H50A C52 2.5698 no . 3_766
H50A H50A 2.4388 no . 3_766
H50A H50B 3.5929 no . 3_766
H50A H51A 2.9940 no . 3_766
H50A H52A 1.8025 no . 3_766
H50A H52B 3.3572 no . 3_766
H50A H52C 2.7974 no . 3_766
H50A H57 3.3492 no . 7_656
H50B C52 3.3897 no . 3_766
H50B C57 2.6144 no . 7_656
H50B C58 3.0029 no . 7_656
H50B H50A 3.5929 no . 3_766
H50B H52A 2.5014 no . 3_766
H50B H52C 3.5308 no . 3_766
H50B H57 1.9067 no . 7_656
H50B H58 2.6833 no . 7_656
H51A H50A 2.9940 no . 3_766
H51A H52A 3.3171 no . 3_766
H51A H57 3.1867 no . 7_656
H51B H24 2.9825 no . 2_756
H52A C50 2.5342 no . 3_766
H52A C51 3.3806 no . 3_766
H52A H48A 3.5710 no . 3_766
H52A H50A 1.8025 no . 3_766
H52A H50B 2.5014 no . 3_766
H52A H51A 3.3171 no . 3_766
H52A H52A 3.1722 no . 3_766
H52A H57 3.4744 no . 5_555
H52B C23 3.5038 no . 2_756
H52B H23 2.7087 no . 2_756
H52B H24 3.5252 no . 2_756
H52B H50A 3.3572 no . 3_766
H52C C50 3.5862 no . 3_766
H52C H48A 3.4936 no . 3_766
H52C H50A 2.7974 no . 3_766
H52C H50B 3.5308 no . 3_766
H57 C50 2.8571 no . 7_656
H57 C51 3.4716 no . 7_656
H57 H50A 3.3492 no . 7_656
H57 H50B 1.9067 no . 7_656
H57 H51A 3.1867 no . 7_656
H57 H52A 3.4744 no . 5_445
H58 C48 3.3464 no . 7_656
H58 C49 3.3494 no . 7_656
H58 C50 3.4179 no . 7_656
H58 H46A 3.4230 no . 7_656
H58 H47A 3.2915 no . 7_656
H58 H48A 2.7747 no . 7_656
H58 H49A 2.9545 no . 7_656
H58 H50B 2.6833 no . 7_656
H64 Cl2 3.5249 no . 4_555
H64 H71 3.3533 no . 4_555
H65 Cl2 3.3938 no . 4_555
H65 O41 3.3379 no . 2_756
H65 H91B 2.9922 no . 4_555
H66 H6A 3.5059 no . 2_756
H66 H6B 3.4752 no . 2_756
H69 Cl1 3.4697 no . 4_555
H69 C31 3.5670 no . 6_646
H69 H22 3.2271 no . 6_646
H69 H31 3.3313 no . 6_646
H69 H32 3.5177 no . 6_646
H70 C30 3.1683 no . 6_646
H70 C31 2.8684 no . 6_646
H70 H30 3.0677 no . 6_646
H70 H31 2.5271 no . 6_646
H71 H64 3.3533 no . 4_554
H72 Cl2 2.8290 no . .
H72 H5A 3.3469 no . 2_756
H72 H5B 3.1299 no . 2_756
H72 H6B 3.3341 no . 2_756
H82A Cl1 3.5012 no . 7_656
H82A C10 3.4146 no . 5_455
H82A H10A 2.5984 no . 5_455
H82A H10B 3.4189 no . 5_455
H82B H10A 3.1144 no . 5_455
H82C H10A 2.8824 no . 5_455
H82C H12B 3.0407 no . 5_455
H82C H47A 2.9030 no . 7_656
H82C H48A 3.3875 no . 7_656
H83A C43 3.1633 no . 7_656
H83A C44 3.3245 no . 7_656
H83A C53 2.6851 no . 7_656
H83A C54 2.8176 no . 7_656
H83A H26 3.2721 no . 7_656
H83A H44 2.9976 no . 7_656
H83B C44 3.3576 no . 7_656
H83B H26 3.1507 no . 7_656
H83B H44 2.9102 no . 7_656
H83B H46A 2.9826 no . 7_656
H83B H47A 2.9504 no . 7_656
H83C C15 3.0740 no . 7_656
H83C C16 2.6821 no . 7_656
H83C C17 3.4204 no . 7_656
H83C C26 3.1469 no . 7_656
H83C H16 2.4769 no . 7_656
H83C H26 2.7208 no . 7_656
H91A O42 2.4078 no . .
H91A C42 3.1742 no . .
H91A C43 3.4253 no . .
H91A C53 2.8436 no . .
H91A C54 2.9700 no . .
H91A H2 3.4810 no . 4_554
H91A H5B 3.3081 no . 2_756
H91B O2 2.3343 no . 4_554
H91B O42 2.9173 no . .
H91B N2 3.5515 no . 4_554
H91B C2 3.2522 no . 4_554
H91B C65 3.5358 no . 4_554
H91B H2 3.0359 no . 4_554
H91B H8A 3.3412 no . 3_756
H91B H65 2.9922 no . 4_554

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 O42 . . 4_555 2.816(13) 0.93(5) 1.90(5) 166(4) no
N42 H42 O1 . . 4_554 2.924(13) 0.93(4) 2.00(4) 169(3) no
####################################################################### 
# 
# 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_XantphosAuU6
_database_code_depnum_ccdc_archive 'CCDC 1033826'
_audit_update_record             
;
2014-11-14 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C69 H76 Au2 Cl2 N4 O6 P2'
_chemical_formula_moiety         'C69 H76 Au2 Cl2 N4 O6 P2'
_chemical_formula_weight         1584.17
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.6798(6)
_cell_length_b                   14.2920(7)
_cell_length_c                   22.3083(13)
_cell_angle_alpha                97.4663(16)
_cell_angle_beta                 90.7906(16)
_cell_angle_gamma                91.1556(14)
_cell_volume                     3375.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13349
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.44
_cell_measurement_temperature    277
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576.00
_exptl_absorpt_coefficient_mu    4.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_T_max  0.728

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      277
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.000
_diffrn_reflns_number            29688
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             15158
_reflns_number_gt                6516
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2321
_refine_ls_wR_factor_gt          0.1781
_refine_ls_number_restraints     281
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15158
_refine_ls_number_parameters     766
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0979P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.50
_refine_diff_density_min         -1.49
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.00219(5) 1.01827(4) 0.73430(3) 0.0630(2) Uani 1 2 d . . .
Au2 Au 0.72669(5) 1.01327(4) 0.70573(3) 0.0576(2) Uani 1 2 d . . .
Cl1 Cl 0.6969(13) 0.3289(14) 0.3061(10) 0.378(10) Uani 1 2 d . . .
Cl2 Cl 0.4978(13) 0.3863(12) 0.3835(7) 0.339(10) Uani 1 2 d . . .
P1 P 1.0712(3) 1.1184(3) 0.66942(18) 0.0549(10) Uani 1 2 d . . .
P2 P 0.6845(3) 1.1498(3) 0.76567(17) 0.0516(9) Uani 1 2 d . . .
O1 O 0.7700(15) 0.7417(10) 0.9868(7) 0.129(6) Uani 1 2 d . . .
O2 O 1.0781(14) 0.5721(10) 0.8949(6) 0.125(5) Uani 1 2 d . . .
O3 O 0.8231(8) 1.2112(7) 0.6610(4) 0.057(3) Uani 1 2 d . . .
O4 O 0.8571(16) 0.5186(11) 1.0089(8) 0.149(5) Uani 1 2 d . . .
O41 O 1.0378(9) 0.5744(7) 0.5643(4) 0.068(3) Uani 1 2 d . . .
O42 O 0.7128(10) 0.6034(8) 0.4390(6) 0.095(4) Uani 1 2 d . . .
N1 N 0.8650(14) 0.8023(10) 0.9085(7) 0.082(4) Uani 1 2 d . . .
N2 N 0.9232(14) 0.6591(9) 0.9396(6) 0.099(5) Uani 1 2 d . . .
N41 N 0.9042(10) 0.6937(9) 0.5927(5) 0.058(3) Uani 1 2 d . . .
N42 N 0.8747(9) 0.5916(8) 0.5010(5) 0.058(3) Uani 1 2 d . . .
C1 C 0.851(2) 0.7339(14) 0.9477(8) 0.092(6) Uani 1 2 d . . .
C2 C 1.017(2) 0.6431(15) 0.8973(8) 0.094(6) Uani 1 2 d . . .
C3 C 1.0342(18) 0.7205(12) 0.8615(8) 0.087(6) Uani 1 2 d . . .
C4 C 0.9559(17) 0.7925(12) 0.8654(7) 0.073(5) Uani 1 2 d . . .
C5 C 0.7770(19) 0.8799(14) 0.9149(10) 0.107(7) Uani 1 2 d . . .
C6 C 0.831(3) 0.961(2) 0.9665(14) 0.158(7) Uani 1 2 d . . .
C7 C 0.729(3) 1.037(2) 0.9846(14) 0.170(6) Uani 1 2 d . . .
C8 C 0.787(3) 1.115(2) 1.0297(15) 0.186(6) Uani 1 2 d . . .
C9 C 0.694(3) 1.199(2) 1.0437(13) 0.204(7) Uani 1 2 d . . .
C10 C 0.586(3) 1.173(3) 1.0792(12) 0.222(7) Uani 1 2 d . . .
C11 C 0.618(3) 1.181(3) 1.1471(12) 0.230(8) Uani 1 2 d . . .
C12 C 0.495(3) 1.163(2) 1.1817(13) 0.232(8) Uani 1 2 d . . .
C13 C 0.9662(17) 0.8706(12) 0.8270(8) 0.081(5) Uani 1 2 d . . .
C14 C 0.9793(12) 0.9245(9) 0.7932(6) 0.053(4) Uani 1 2 d . . .
C15 C 0.9794(12) 1.1393(10) 0.6031(7) 0.055(4) Uani 1 2 d . . .
C16 C 1.0308(13) 1.1113(9) 0.5461(7) 0.062(4) Uani 1 2 d . . .
C17 C 0.9744(16) 1.1396(10) 0.4937(7) 0.070(4) Uani 1 2 d . . .
C18 C 0.8761(12) 1.1970(11) 0.4996(7) 0.060(4) Uani 1 2 d . . .
C19 C 0.8253(12) 1.2270(10) 0.5556(7) 0.056(4) Uani 1 2 d . . .
C20 C 0.8757(11) 1.1898(9) 0.6037(6) 0.050(3) Uani 1 2 d . . .
C21 C 1.2189(12) 1.0712(8) 0.6387(7) 0.056(4) Uani 1 2 d . . .
C22 C 1.3093(14) 1.1284(13) 0.6180(8) 0.083(5) Uani 1 2 d . . .
C23 C 1.4214(17) 1.0911(15) 0.5976(10) 0.100(6) Uani 1 2 d . . .
C24 C 1.4364(17) 0.9998(18) 0.5988(10) 0.103(7) Uani 1 2 d . . .
C25 C 1.356(2) 0.9425(15) 0.6204(11) 0.109(7) Uani 1 2 d . . .
C26 C 1.2452(15) 0.9790(8) 0.6411(8) 0.079(5) Uani 1 2 d . . .
C27 C 1.1106(13) 1.2373(10) 0.7037(7) 0.060(4) Uani 1 2 d . . .
C28 C 1.1552(16) 1.2504(13) 0.7624(8) 0.077(5) Uani 1 2 d . . .
C29 C 1.1910(18) 1.3423(17) 0.7910(9) 0.100(6) Uani 1 2 d . . .
C30 C 1.1749(16) 1.4164(12) 0.7607(10) 0.087(5) Uani 1 2 d . . .
C31 C 1.1343(15) 1.4021(13) 0.7005(10) 0.086(5) Uani 1 2 d . . .
C32 C 1.1022(12) 1.3149(10) 0.6724(8) 0.065(4) Uani 1 2 d . . .
C41 C 0.9440(13) 0.6189(10) 0.5526(7) 0.061(4) Uani 1 2 d . . .
C42 C 0.7679(14) 0.6359(11) 0.4849(8) 0.065(4) Uani 1 2 d . . .
C43 C 0.7358(14) 0.7160(11) 0.5258(8) 0.069(4) Uani 1 2 d . . .
C44 C 0.8010(12) 0.7452(10) 0.5766(7) 0.055(4) Uani 1 2 d . . .
C45 C 0.9733(15) 0.7178(12) 0.6494(7) 0.076(5) Uani 1 2 d . . .
C46 C 0.950(3) 0.648(2) 0.6935(13) 0.167(7) Uani 1 2 d . . .
C47 C 0.818(3) 0.642(2) 0.7119(14) 0.178(7) Uani 1 2 d . . .
C48 C 0.796(3) 0.569(2) 0.7563(14) 0.188(6) Uani 1 2 d . . .
C49 C 0.669(3) 0.576(2) 0.7753(14) 0.203(7) Uani 1 2 d . . .
C50 C 0.637(2) 0.526(2) 0.8281(16) 0.214(7) Uani 1 2 d . . .
C51 C 0.495(2) 0.534(2) 0.8408(15) 0.231(8) Uani 1 2 d . . .
C52 C 0.462(3) 0.477(2) 0.8905(15) 0.239(9) Uani 1 2 d . . .
C53 C 0.7729(14) 0.8241(14) 0.6181(8) 0.076(5) Uani 1 2 d . . .
C54 C 0.7498(14) 0.8955(12) 0.6480(9) 0.078(5) Uani 1 2 d . . .
C55 C 0.6347(12) 1.2364(8) 0.7168(6) 0.045(3) Uani 1 2 d . . .
C56 C 0.5192(13) 1.2790(10) 0.7256(7) 0.067(4) Uani 1 2 d . . .
C57 C 0.4735(14) 1.3296(10) 0.6820(8) 0.069(4) Uani 1 2 d . . .
C58 C 0.5408(12) 1.3364(9) 0.6296(7) 0.058(4) Uani 1 2 d . . .
C59 C 0.6559(12) 1.2980(10) 0.6202(6) 0.057(4) Uani 1 2 d . . .
C60 C 0.7039(12) 1.2507(9) 0.6658(6) 0.047(3) Uani 1 2 d . . .
C61 C 0.8065(12) 1.2061(10) 0.8151(6) 0.054(3) Uani 1 2 d . . .
C62 C 0.8326(15) 1.3002(11) 0.8211(8) 0.072(5) Uani 1 2 d . . .
C63 C 0.9186(19) 1.3419(14) 0.8640(9) 0.097(6) Uani 1 2 d . . .
C64 C 0.982(2) 1.2883(18) 0.9001(10) 0.118(8) Uani 1 2 d . . .
C65 C 0.9557(15) 1.1950(16) 0.8956(8) 0.086(6) Uani 1 2 d . . .
C66 C 0.8731(13) 1.1523(13) 0.8542(8) 0.077(5) Uani 1 2 d . . .
C67 C 0.5518(14) 1.1400(12) 0.8142(7) 0.063(4) Uani 1 2 d . . .
C68 C 0.5401(19) 1.1945(15) 0.8694(9) 0.101(7) Uani 1 2 d . . .
C69 C 0.431(2) 1.1898(17) 0.9027(10) 0.114(6) Uani 1 2 d . . .
C70 C 0.337(2) 1.1248(17) 0.8770(12) 0.116(6) Uani 1 2 d . . .
C71 C 0.345(2) 1.0688(16) 0.8214(11) 0.112(6) Uani 1 2 d . . .
C72 C 0.4531(17) 1.0763(12) 0.7907(8) 0.084(5) Uani 1 2 d . . .
C81 C 0.7295(15) 1.3066(12) 0.5662(8) 0.077(5) Uani 1 2 d . . .
C82 C 0.805(2) 1.4026(12) 0.5786(12) 0.160(13) Uani 1 2 d . . .
C83 C 0.6468(18) 1.308(2) 0.5107(8) 0.150(11) Uani 1 2 d . . .
C84 C 0.628(3) 0.4233(19) 0.3614(14) 0.153(10) Uani 1 2 d . . .
C85 C 0.741(3) 0.4746(19) 0.9930(13) 0.162(6) Uani 1 2 d . . .
H2 H 0.91094 0.61648 0.96294 0.1187 Uiso 1 2 calc R . .
H3 H 1.1014 0.71978 0.83537 0.1048 Uiso 1 2 calc R . .
H4 H 0.8979 0.48562 1.02901 0.1785 Uiso 1 2 calc R . .
H5A H 0.69546 0.85742 0.92622 0.1282 Uiso 1 2 calc R . .
H5B H 0.76784 0.90518 0.87683 0.1282 Uiso 1 2 calc R . .
H6A H 0.85579 0.93248 1.00188 0.1893 Uiso 1 2 calc R . .
H6B H 0.90415 0.99111 0.95169 0.1893 Uiso 1 2 calc R . .
H7A H 0.69983 1.06265 0.94891 0.2040 Uiso 1 2 calc R . .
H7B H 0.65822 1.00799 1.00237 0.2040 Uiso 1 2 calc R . .
H8A H 0.86363 1.13818 1.01356 0.2227 Uiso 1 2 calc R . .
H8B H 0.80765 1.09004 1.06692 0.2227 Uiso 1 2 calc R . .
H9A H 0.73892 1.25243 1.06595 0.2448 Uiso 1 2 calc R . .
H9B H 0.66419 1.21768 1.00591 0.2448 Uiso 1 2 calc R . .
H10A H 0.55872 1.10893 1.0647 0.2660 Uiso 1 2 calc R . .
H10B H 0.51732 1.21443 1.07318 0.2660 Uiso 1 2 calc R . .
H11A H 0.65255 1.24295 1.1614 0.2765 Uiso 1 2 calc R . .
H11B H 0.67938 1.13428 1.15426 0.2765 Uiso 1 2 calc R . .
H12A H 0.46373 1.09983 1.16913 0.2784 Uiso 1 2 calc R . .
H12B H 0.43288 1.20719 1.17285 0.2784 Uiso 1 2 calc R . .
H12C H 0.51222 1.17088 1.22444 0.2784 Uiso 1 2 calc R . .
H16 H 1.10164 1.07429 0.54279 0.0745 Uiso 1 2 calc R . .
H17 H 1.00518 1.1186 0.45558 0.0839 Uiso 1 2 calc R . .
H18 H 0.84102 1.21717 0.46522 0.0714 Uiso 1 2 calc R . .
H22 H 1.2948 1.19232 0.61779 0.0996 Uiso 1 2 calc R . .
H23 H 1.48386 1.12864 0.58364 0.1199 Uiso 1 2 calc R . .
H24 H 1.51004 0.97392 0.58313 0.1234 Uiso 1 2 calc R . .
H25 H 1.37333 0.8793 0.62154 0.1308 Uiso 1 2 calc R . .
H26 H 1.1868 0.9403 0.65705 0.0953 Uiso 1 2 calc R . .
H28 H 1.162 1.19885 0.78364 0.0923 Uiso 1 2 calc R . .
H29 H 1.22477 1.35078 0.83002 0.1201 Uiso 1 2 calc R . .
H30 H 1.19102 1.47729 0.77979 0.1038 Uiso 1 2 calc R . .
H31 H 1.12898 1.45367 0.67916 0.1026 Uiso 1 2 calc R . .
H32 H 1.07471 1.30701 0.63227 0.0785 Uiso 1 2 calc R . .
H42 H 0.89935 0.54377 0.477 0.0701 Uiso 1 2 calc R . .
H43 H 0.66605 0.74982 0.51683 0.0827 Uiso 1 2 calc R . .
H45A H 0.94929 0.78005 0.6677 0.0917 Uiso 1 2 calc R . .
H45B H 1.06214 0.7206 0.6411 0.0917 Uiso 1 2 calc R . .
H46A H 0.97578 0.58633 0.67535 0.2001 Uiso 1 2 calc R . .
H46B H 1.0026 0.66626 0.72928 0.2001 Uiso 1 2 calc R . .
H47A H 0.76578 0.62559 0.67615 0.2132 Uiso 1 2 calc R . .
H47B H 0.79334 0.70394 0.73097 0.2132 Uiso 1 2 calc R . .
H48A H 0.8109 0.50594 0.73634 0.2252 Uiso 1 2 calc R . .
H48B H 0.85229 0.58187 0.79091 0.2252 Uiso 1 2 calc R . .
H49A H 0.61458 0.5513 0.74143 0.2438 Uiso 1 2 calc R . .
H49B H 0.65021 0.6424 0.78559 0.2438 Uiso 1 2 calc R . .
H50A H 0.68482 0.55326 0.86348 0.2573 Uiso 1 2 calc R . .
H50B H 0.6577 0.4598 0.8194 0.2573 Uiso 1 2 calc R . .
H51A H 0.47531 0.60002 0.85286 0.2767 Uiso 1 2 calc R . .
H51B H 0.44702 0.51157 0.80454 0.2767 Uiso 1 2 calc R . .
H52A H 0.51008 0.50034 0.92632 0.2874 Uiso 1 2 calc R . .
H52B H 0.4817 0.41221 0.87815 0.2874 Uiso 1 2 calc R . .
H52C H 0.3747 0.48221 0.89865 0.2874 Uiso 1 2 calc R . .
H56 H 0.47383 1.27336 0.76024 0.0802 Uiso 1 2 calc R . .
H57 H 0.3972 1.35954 0.68759 0.0822 Uiso 1 2 calc R . .
H58 H 0.50585 1.3684 0.59994 0.0692 Uiso 1 2 calc R . .
H62 H 0.79203 1.33735 0.79591 0.0867 Uiso 1 2 calc R . .
H63 H 0.93307 1.40684 0.86821 0.1159 Uiso 1 2 calc R . .
H64 H 1.04284 1.31578 0.92745 0.1417 Uiso 1 2 calc R . .
H65 H 0.99555 1.15916 0.92182 0.1028 Uiso 1 2 calc R . .
H66 H 0.85937 1.08741 0.85107 0.0918 Uiso 1 2 calc R . .
H68 H 0.60565 1.23488 0.88461 0.1216 Uiso 1 2 calc R . .
H69 H 0.42037 1.22708 0.9396 0.1369 Uiso 1 2 calc R . .
H70 H 0.26462 1.11919 0.89898 0.1395 Uiso 1 2 calc R . .
H71 H 0.27921 1.02844 0.80603 0.1338 Uiso 1 2 calc R . .
H72 H 0.46294 1.03915 0.75374 0.1002 Uiso 1 2 calc R . .
H82A H 0.85826 1.40212 0.61347 0.1920 Uiso 1 2 calc R . .
H82B H 0.74721 1.45352 0.58588 0.1920 Uiso 1 2 calc R . .
H82C H 0.8545 1.41104 0.54417 0.1920 Uiso 1 2 calc R . .
H83A H 0.59232 1.36128 0.51706 0.1800 Uiso 1 2 calc R . .
H83B H 0.59758 1.25103 0.50351 0.1800 Uiso 1 2 calc R . .
H83C H 0.69817 1.31417 0.47632 0.1800 Uiso 1 2 calc R . .
H84A H 0.68521 0.43894 0.39577 0.1835 Uiso 1 2 calc R . .
H84B H 0.61651 0.47984 0.34238 0.1835 Uiso 1 2 calc R . .
H85A H 0.75435 0.41377 0.97039 0.1942 Uiso 1 2 calc R . .
H85B H 0.69432 0.51264 0.96881 0.1942 Uiso 1 2 calc R . .
H85C H 0.69612 0.46696 1.02901 0.1942 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 Au2 2.9994(8) yes . .
Au1 P1 2.283(4) yes . .
Au1 C14 2.008(14) yes . .
Au2 P2 2.275(3) yes . .
Au2 C54 2.003(17) yes . .
Cl1 C84 1.87(3) yes . .
Cl2 C84 1.59(3) yes . .
P1 C15 1.823(15) yes . .
P1 C21 1.834(13) yes . .
P1 C27 1.809(14) yes . .
P2 C55 1.835(13) yes . .
P2 C61 1.803(13) yes . .
P2 C67 1.809(16) yes . .
O1 C1 1.23(3) yes . .
O2 C2 1.21(3) yes . .
O3 C20 1.402(16) yes . .
O3 C60 1.403(15) yes . .
O4 C85 1.39(3) yes . .
O41 C41 1.240(18) yes . .
O42 C42 1.21(2) yes . .
N1 C1 1.40(3) yes . .
N1 C4 1.37(2) yes . .
N1 C5 1.46(3) yes . .
N2 C1 1.33(2) yes . .
N2 C2 1.39(2) yes . .
N41 C41 1.380(18) yes . .
N41 C44 1.406(18) yes . .
N41 C45 1.455(19) yes . .
N42 C41 1.367(18) yes . .
N42 C42 1.382(19) yes . .
C2 C3 1.46(3) yes . .
C3 C4 1.33(3) yes . .
C4 C13 1.50(3) yes . .
C5 C6 1.61(3) yes . .
C6 C7 1.57(4) yes . .
C7 C8 1.52(4) yes . .
C8 C9 1.57(5) yes . .
C9 C10 1.48(5) yes . .
C10 C11 1.54(4) yes . .
C11 C12 1.57(4) yes . .
C13 C14 1.16(2) yes . .
C15 C16 1.41(2) yes . .
C15 C20 1.335(18) yes . .
C16 C17 1.42(2) yes . .
C17 C18 1.34(2) yes . .
C18 C19 1.39(2) yes . .
C19 C20 1.37(2) yes . .
C19 C81 1.54(2) yes . .
C21 C22 1.38(2) yes . .
C21 C26 1.360(17) yes . .
C22 C23 1.38(3) yes . .
C23 C24 1.32(3) yes . .
C24 C25 1.32(3) yes . .
C25 C26 1.36(3) yes . .
C27 C28 1.38(2) yes . .
C27 C32 1.39(2) yes . .
C28 C29 1.43(3) yes . .
C29 C30 1.34(3) yes . .
C30 C31 1.39(3) yes . .
C31 C32 1.36(2) yes . .
C42 C43 1.42(2) yes . .
C43 C44 1.34(2) yes . .
C44 C53 1.40(2) yes . .
C45 C46 1.51(4) yes . .
C46 C47 1.48(4) yes . .
C47 C48 1.55(5) yes . .
C48 C49 1.43(4) yes . .
C49 C50 1.50(5) yes . .
C50 C51 1.54(4) yes . .
C51 C52 1.50(5) yes . .
C53 C54 1.18(2) yes . .
C55 C56 1.391(19) yes . .
C55 C60 1.399(18) yes . .
C56 C57 1.37(2) yes . .
C57 C58 1.39(2) yes . .
C58 C59 1.365(18) yes . .
C59 C60 1.39(2) yes . .
C59 C81 1.47(2) yes . .
C61 C62 1.36(2) yes . .
C61 C66 1.43(2) yes . .
C62 C63 1.39(2) yes . .
C63 C64 1.36(3) yes . .
C64 C65 1.35(3) yes . .
C65 C66 1.35(2) yes . .
C67 C68 1.38(2) yes . .
C67 C72 1.43(2) yes . .
C68 C69 1.40(3) yes . .
C69 C70 1.41(3) yes . .
C70 C71 1.39(3) yes . .
C71 C72 1.36(3) yes . .
C81 C82 1.57(2) yes . .
C81 C83 1.51(3) yes . .
O4 H4 0.820 no . .
N2 H2 0.860 no . .
N42 H42 0.860 no . .
C3 H3 0.930 no . .
C5 H5A 0.970 no . .
C5 H5B 0.970 no . .
C6 H6A 0.970 no . .
C6 H6B 0.970 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C9 H9A 0.970 no . .
C9 H9B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.960 no . .
C12 H12B 0.960 no . .
C12 H12C 0.960 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C30 H30 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C43 H43 0.930 no . .
C45 H45A 0.970 no . .
C45 H45B 0.970 no . .
C46 H46A 0.970 no . .
C46 H46B 0.970 no . .
C47 H47A 0.970 no . .
C47 H47B 0.970 no . .
C48 H48A 0.970 no . .
C48 H48B 0.970 no . .
C49 H49A 0.970 no . .
C49 H49B 0.970 no . .
C50 H50A 0.970 no . .
C50 H50B 0.970 no . .
C51 H51A 0.970 no . .
C51 H51B 0.970 no . .
C52 H52A 0.960 no . .
C52 H52B 0.960 no . .
C52 H52C 0.960 no . .
C56 H56 0.930 no . .
C57 H57 0.930 no . .
C58 H58 0.930 no . .
C62 H62 0.930 no . .
C63 H63 0.930 no . .
C64 H64 0.930 no . .
C65 H65 0.930 no . .
C66 H66 0.930 no . .
C68 H68 0.930 no . .
C69 H69 0.930 no . .
C70 H70 0.930 no . .
C71 H71 0.930 no . .
C72 H72 0.930 no . .
C82 H82A 0.960 no . .
C82 H82B 0.960 no . .
C82 H82C 0.960 no . .
C83 H83A 0.960 no . .
C83 H83B 0.960 no . .
C83 H83C 0.960 no . .
C84 H84A 0.970 no . .
C84 H84B 0.970 no . .
C85 H85A 0.960 no . .
C85 H85B 0.960 no . .
C85 H85C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Au2 Au1 P1 100.18(9) yes . . .
Au2 Au1 C14 91.4(4) yes . . .
P1 Au1 C14 168.1(4) yes . . .
Au1 Au2 P2 95.68(9) yes . . .
Au1 Au2 C54 89.2(4) yes . . .
P2 Au2 C54 174.5(5) yes . . .
Au1 P1 C15 121.8(5) yes . . .
Au1 P1 C21 106.5(5) yes . . .
Au1 P1 C27 115.5(5) yes . . .
C15 P1 C21 104.5(6) yes . . .
C15 P1 C27 102.1(7) yes . . .
C21 P1 C27 104.8(6) yes . . .
Au2 P2 C55 108.0(4) yes . . .
Au2 P2 C61 118.8(5) yes . . .
Au2 P2 C67 113.7(5) yes . . .
C55 P2 C61 106.9(6) yes . . .
C55 P2 C67 103.5(7) yes . . .
C61 P2 C67 104.7(7) yes . . .
C20 O3 C60 119.3(10) yes . . .
C1 N1 C4 119.8(15) yes . . .
C1 N1 C5 116.9(16) yes . . .
C4 N1 C5 123.3(16) yes . . .
C1 N2 C2 126.3(16) yes . . .
C41 N41 C44 119.0(12) yes . . .
C41 N41 C45 118.5(12) yes . . .
C44 N41 C45 122.5(12) yes . . .
C41 N42 C42 124.4(12) yes . . .
O1 C1 N1 120.7(18) yes . . .
O1 C1 N2 121.3(18) yes . . .
N1 C1 N2 117.9(17) yes . . .
O2 C2 N2 120.1(18) yes . . .
O2 C2 C3 126.8(18) yes . . .
N2 C2 C3 113.1(17) yes . . .
C2 C3 C4 121.4(17) yes . . .
N1 C4 C3 121.1(16) yes . . .
N1 C4 C13 115.7(15) yes . . .
C3 C4 C13 123.1(16) yes . . .
N1 C5 C6 108.4(17) yes . . .
C5 C6 C7 111(2) yes . . .
C6 C7 C8 109(2) yes . . .
C7 C8 C9 111(3) yes . . .
C8 C9 C10 112(3) yes . . .
C9 C10 C11 112(3) yes . . .
C10 C11 C12 109(2) yes . . .
C4 C13 C14 173.3(17) yes . . .
Au1 C14 C13 179.9(13) yes . . .
P1 C15 C16 117.4(10) yes . . .
P1 C15 C20 125.7(11) yes . . .
C16 C15 C20 116.3(14) yes . . .
C15 C16 C17 119.9(13) yes . . .
C16 C17 C18 119.3(14) yes . . .
C17 C18 C19 121.8(15) yes . . .
C18 C19 C20 116.2(12) yes . . .
C18 C19 C81 123.4(14) yes . . .
C20 C19 C81 120.0(13) yes . . .
O3 C20 C15 114.4(12) yes . . .
O3 C20 C19 119.5(11) yes . . .
C15 C20 C19 125.9(13) yes . . .
P1 C21 C22 121.7(10) yes . . .
P1 C21 C26 119.6(11) yes . . .
C22 C21 C26 118.5(14) yes . . .
C21 C22 C23 120.1(17) yes . . .
C22 C23 C24 117.2(19) yes . . .
C23 C24 C25 125.4(19) yes . . .
C24 C25 C26 118(2) yes . . .
C21 C26 C25 121.0(16) yes . . .
P1 C27 C28 118.4(13) yes . . .
P1 C27 C32 122.6(12) yes . . .
C28 C27 C32 119.0(14) yes . . .
C27 C28 C29 120.6(17) yes . . .
C28 C29 C30 118.8(18) yes . . .
C29 C30 C31 120.1(17) yes . . .
C30 C31 C32 121.5(18) yes . . .
C27 C32 C31 119.7(16) yes . . .
O41 C41 N41 120.6(13) yes . . .
O41 C41 N42 120.4(12) yes . . .
N41 C41 N42 118.9(12) yes . . .
O42 C42 N42 118.1(14) yes . . .
O42 C42 C43 127.5(15) yes . . .
N42 C42 C43 114.3(13) yes . . .
C42 C43 C44 123.2(14) yes . . .
N41 C44 C43 119.9(13) yes . . .
N41 C44 C53 115.0(13) yes . . .
C43 C44 C53 125.1(14) yes . . .
N41 C45 C46 112.9(16) yes . . .
C45 C46 C47 113(2) yes . . .
C46 C47 C48 113(3) yes . . .
C47 C48 C49 108(3) yes . . .
C48 C49 C50 115(3) yes . . .
C49 C50 C51 110(3) yes . . .
C50 C51 C52 109(3) yes . . .
C44 C53 C54 173(2) yes . . .
Au2 C54 C53 173.1(16) yes . . .
P2 C55 C56 119.8(10) yes . . .
P2 C55 C60 120.3(9) yes . . .
C56 C55 C60 119.3(12) yes . . .
C55 C56 C57 118.7(14) yes . . .
C56 C57 C58 120.4(13) yes . . .
C57 C58 C59 122.5(14) yes . . .
C58 C59 C60 116.6(13) yes . . .
C58 C59 C81 123.3(14) yes . . .
C60 C59 C81 120.1(12) yes . . .
O3 C60 C55 117.1(11) yes . . .
O3 C60 C59 120.7(11) yes . . .
C55 C60 C59 122.2(12) yes . . .
P2 C61 C62 123.2(12) yes . . .
P2 C61 C66 119.6(11) yes . . .
C62 C61 C66 117.0(13) yes . . .
C61 C62 C63 121.2(16) yes . . .
C62 C63 C64 120.4(18) yes . . .
C63 C64 C65 119.2(19) yes . . .
C64 C65 C66 122(2) yes . . .
C61 C66 C65 120.4(17) yes . . .
P2 C67 C68 123.1(13) yes . . .
P2 C67 C72 116.4(12) yes . . .
C68 C67 C72 120.3(16) yes . . .
C67 C68 C69 120.7(18) yes . . .
C68 C69 C70 116.0(19) yes . . .
C69 C70 C71 125(2) yes . . .
C70 C71 C72 116.4(19) yes . . .
C67 C72 C71 121.3(17) yes . . .
C19 C81 C59 110.9(14) yes . . .
C19 C81 C82 107.7(13) yes . . .
C19 C81 C83 110.8(14) yes . . .
C59 C81 C82 106.7(15) yes . . .
C59 C81 C83 111.9(13) yes . . .
C82 C81 C83 108.6(18) yes . . .
Cl1 C84 Cl2 109.0(17) yes . . .
C85 O4 H4 109.469 no . . .
C1 N2 H2 116.873 no . . .
C2 N2 H2 116.869 no . . .
C41 N42 H42 117.815 no . . .
C42 N42 H42 117.822 no . . .
C2 C3 H3 119.294 no . . .
C4 C3 H3 119.300 no . . .
N1 C5 H5A 110.011 no . . .
N1 C5 H5B 110.023 no . . .
C6 C5 H5A 110.025 no . . .
C6 C5 H5B 110.023 no . . .
H5A C5 H5B 108.372 no . . .
C5 C6 H6A 109.476 no . . .
C5 C6 H6B 109.478 no . . .
C7 C6 H6A 109.463 no . . .
C7 C6 H6B 109.473 no . . .
H6A C6 H6B 108.044 no . . .
C6 C7 H7A 109.890 no . . .
C6 C7 H7B 109.894 no . . .
C8 C7 H7A 109.893 no . . .
C8 C7 H7B 109.901 no . . .
H7A C7 H7B 108.296 no . . .
C7 C8 H8A 109.406 no . . .
C7 C8 H8B 109.398 no . . .
C9 C8 H8A 109.411 no . . .
C9 C8 H8B 109.397 no . . .
H8A C8 H8B 108.017 no . . .
C8 C9 H9A 109.166 no . . .
C8 C9 H9B 109.166 no . . .
C10 C9 H9A 109.167 no . . .
C10 C9 H9B 109.171 no . . .
H9A C9 H9B 107.877 no . . .
C9 C10 H10A 109.185 no . . .
C9 C10 H10B 109.175 no . . .
C11 C10 H10A 109.176 no . . .
C11 C10 H10B 109.179 no . . .
H10A C10 H10B 107.882 no . . .
C10 C11 H11A 109.984 no . . .
C10 C11 H11B 109.984 no . . .
C12 C11 H11A 109.992 no . . .
C12 C11 H11B 109.993 no . . .
H11A C11 H11B 108.361 no . . .
C11 C12 H12A 109.477 no . . .
C11 C12 H12B 109.473 no . . .
C11 C12 H12C 109.473 no . . .
H12A C12 H12B 109.473 no . . .
H12A C12 H12C 109.462 no . . .
H12B C12 H12C 109.470 no . . .
C15 C16 H16 120.070 no . . .
C17 C16 H16 120.067 no . . .
C16 C17 H17 120.371 no . . .
C18 C17 H17 120.373 no . . .
C17 C18 H18 119.113 no . . .
C19 C18 H18 119.106 no . . .
C21 C22 H22 119.974 no . . .
C23 C22 H22 119.971 no . . .
C22 C23 H23 121.396 no . . .
C24 C23 H23 121.392 no . . .
C23 C24 H24 117.301 no . . .
C25 C24 H24 117.301 no . . .
C24 C25 H25 121.177 no . . .
C26 C25 H25 121.180 no . . .
C21 C26 H26 119.480 no . . .
C25 C26 H26 119.488 no . . .
C27 C28 H28 119.686 no . . .
C29 C28 H28 119.674 no . . .
C28 C29 H29 120.593 no . . .
C30 C29 H29 120.592 no . . .
C29 C30 H30 119.963 no . . .
C31 C30 H30 119.972 no . . .
C30 C31 H31 119.229 no . . .
C32 C31 H31 119.228 no . . .
C27 C32 H32 120.131 no . . .
C31 C32 H32 120.127 no . . .
C42 C43 H43 118.383 no . . .
C44 C43 H43 118.393 no . . .
N41 C45 H45A 108.997 no . . .
N41 C45 H45B 109.003 no . . .
C46 C45 H45A 109.021 no . . .
C46 C45 H45B 109.006 no . . .
H45A C45 H45B 107.783 no . . .
C45 C46 H46A 108.883 no . . .
C45 C46 H46B 108.871 no . . .
C47 C46 H46A 108.862 no . . .
C47 C46 H46B 108.865 no . . .
H46A C46 H46B 107.711 no . . .
C46 C47 H47A 109.020 no . . .
C46 C47 H47B 109.014 no . . .
C48 C47 H47A 109.017 no . . .
C48 C47 H47B 109.005 no . . .
H47A C47 H47B 107.795 no . . .
C47 C48 H48A 110.139 no . . .
C47 C48 H48B 110.147 no . . .
C49 C48 H48A 110.151 no . . .
C49 C48 H48B 110.156 no . . .
H48A C48 H48B 108.470 no . . .
C48 C49 H49A 108.404 no . . .
C48 C49 H49B 108.403 no . . .
C50 C49 H49A 108.407 no . . .
C50 C49 H49B 108.406 no . . .
H49A C49 H49B 107.456 no . . .
C49 C50 H50A 109.742 no . . .
C49 C50 H50B 109.745 no . . .
C51 C50 H50A 109.760 no . . .
C51 C50 H50B 109.759 no . . .
H50A C50 H50B 108.224 no . . .
C50 C51 H51A 109.877 no . . .
C50 C51 H51B 109.871 no . . .
C52 C51 H51A 109.891 no . . .
C52 C51 H51B 109.875 no . . .
H51A C51 H51B 108.298 no . . .
C51 C52 H52A 109.465 no . . .
C51 C52 H52B 109.479 no . . .
C51 C52 H52C 109.470 no . . .
H52A C52 H52B 109.463 no . . .
H52A C52 H52C 109.471 no . . .
H52B C52 H52C 109.478 no . . .
C55 C56 H56 120.637 no . . .
C57 C56 H56 120.620 no . . .
C56 C57 H57 119.801 no . . .
C58 C57 H57 119.798 no . . .
C57 C58 H58 118.748 no . . .
C59 C58 H58 118.742 no . . .
C61 C62 H62 119.401 no . . .
C63 C62 H62 119.412 no . . .
C62 C63 H63 119.809 no . . .
C64 C63 H63 119.813 no . . .
C63 C64 H64 120.381 no . . .
C65 C64 H64 120.390 no . . .
C64 C65 H65 119.150 no . . .
C66 C65 H65 119.138 no . . .
C61 C66 H66 119.791 no . . .
C65 C66 H66 119.790 no . . .
C67 C68 H68 119.636 no . . .
C69 C68 H68 119.624 no . . .
C68 C69 H69 122.005 no . . .
C70 C69 H69 122.014 no . . .
C69 C70 H70 117.402 no . . .
C71 C70 H70 117.381 no . . .
C70 C71 H71 121.806 no . . .
C72 C71 H71 121.807 no . . .
C67 C72 H72 119.341 no . . .
C71 C72 H72 119.346 no . . .
C81 C82 H82A 109.468 no . . .
C81 C82 H82B 109.471 no . . .
C81 C82 H82C 109.466 no . . .
H82A C82 H82B 109.475 no . . .
H82A C82 H82C 109.474 no . . .
H82B C82 H82C 109.473 no . . .
C81 C83 H83A 109.472 no . . .
C81 C83 H83B 109.467 no . . .
C81 C83 H83C 109.467 no . . .
H83A C83 H83B 109.471 no . . .
H83A C83 H83C 109.475 no . . .
H83B C83 H83C 109.476 no . . .
Cl1 C84 H84A 109.881 no . . .
Cl1 C84 H84B 109.889 no . . .
Cl2 C84 H84A 109.877 no . . .
Cl2 C84 H84B 109.882 no . . .
H84A C84 H84B 108.292 no . . .
O4 C85 H85A 109.469 no . . .
O4 C85 H85B 109.468 no . . .
O4 C85 H85C 109.472 no . . .
H85A C85 H85B 109.480 no . . .
H85A C85 H85C 109.462 no . . .
H85B C85 H85C 109.477 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Au2 Au1 P1 C15 -20.8(2) no . . . .
Au2 Au1 P1 C21 -140.26(13) no . . . .
Au2 Au1 P1 C27 103.81(17) no . . . .
P1 Au1 Au2 P2 -82.14(10) no . . . .
P1 Au1 Au2 C54 95.30(10) no . . . .
C14 Au1 Au2 P2 100.5(3) no . . . .
C14 Au1 Au2 C54 -82.1(3) no . . . .
Au1 Au2 P2 C55 114.02(14) no . . . .
Au1 Au2 P2 C61 -7.9(2) no . . . .
Au1 Au2 P2 C67 -131.72(17) no . . . .
Au1 P1 C15 C16 -116.2(8) no . . . .
Au1 P1 C15 C20 73.3(12) no . . . .
Au1 P1 C21 C22 -154.1(8) no . . . .
Au1 P1 C21 C26 20.1(10) no . . . .
Au1 P1 C27 C28 30.7(11) no . . . .
Au1 P1 C27 C32 -151.9(8) no . . . .
C15 P1 C21 C22 75.8(11) no . . . .
C15 P1 C21 C26 -110.1(10) no . . . .
C21 P1 C15 C16 4.2(11) no . . . .
C21 P1 C15 C20 -166.3(10) no . . . .
C15 P1 C27 C28 165.0(9) no . . . .
C15 P1 C27 C32 -17.5(12) no . . . .
C27 P1 C15 C16 113.2(10) no . . . .
C27 P1 C15 C20 -57.3(12) no . . . .
C21 P1 C27 C28 -86.2(11) no . . . .
C21 P1 C27 C32 91.2(11) no . . . .
C27 P1 C21 C22 -31.2(12) no . . . .
C27 P1 C21 C26 142.9(10) no . . . .
Au2 P2 C55 C56 123.5(7) no . . . .
Au2 P2 C55 C60 -48.0(8) no . . . .
Au2 P2 C61 C62 134.7(8) no . . . .
Au2 P2 C61 C66 -50.9(11) no . . . .
Au2 P2 C67 C68 151.4(10) no . . . .
Au2 P2 C67 C72 -32.7(12) no . . . .
C55 P2 C61 C62 12.2(12) no . . . .
C55 P2 C61 C66 -173.4(8) no . . . .
C61 P2 C55 C56 -107.5(8) no . . . .
C61 P2 C55 C60 81.0(9) no . . . .
C55 P2 C67 C68 -91.6(12) no . . . .
C55 P2 C67 C72 84.2(11) no . . . .
C67 P2 C55 C56 2.7(10) no . . . .
C67 P2 C55 C60 -168.8(8) no . . . .
C61 P2 C67 C68 20.2(14) no . . . .
C61 P2 C67 C72 -164.0(10) no . . . .
C67 P2 C61 C62 -97.2(11) no . . . .
C67 P2 C61 C66 77.3(11) no . . . .
C20 O3 C60 C55 155.0(9) no . . . .
C20 O3 C60 C59 -22.2(15) no . . . .
C60 O3 C20 C15 -169.9(9) no . . . .
C60 O3 C20 C19 15.2(15) no . . . .
C1 N1 C4 C3 -3(2) no . . . .
C1 N1 C4 C13 -178.3(13) no . . . .
C4 N1 C1 O1 179.7(15) no . . . .
C4 N1 C1 N2 -3(2) no . . . .
C1 N1 C5 C6 86.0(18) no . . . .
C5 N1 C1 O1 -2(2) no . . . .
C5 N1 C1 N2 174.9(15) no . . . .
C4 N1 C5 C6 -96.3(18) no . . . .
C5 N1 C4 C3 179.8(14) no . . . .
C5 N1 C4 C13 4(2) no . . . .
C1 N2 C2 O2 179.1(16) no . . . .
C1 N2 C2 C3 2(2) no . . . .
C2 N2 C1 O1 -179.8(16) no . . . .
C2 N2 C1 N1 3(3) no . . . .
C41 N41 C44 C43 6.3(19) no . . . .
C41 N41 C44 C53 -175.6(11) no . . . .
C44 N41 C41 O41 177.0(12) no . . . .
C44 N41 C41 N42 -6(2) no . . . .
C41 N41 C45 C46 -73.4(16) no . . . .
C45 N41 C41 O41 -1(2) no . . . .
C45 N41 C41 N42 175.6(12) no . . . .
C44 N41 C45 C46 108.4(14) no . . . .
C45 N41 C44 C43 -175.5(12) no . . . .
C45 N41 C44 C53 2.6(19) no . . . .
C41 N42 C42 O42 -177.9(13) no . . . .
C41 N42 C42 C43 2(2) no . . . .
C42 N42 C41 O41 178.8(13) no . . . .
C42 N42 C41 N41 2(2) no . . . .
O2 C2 C3 C4 175.7(16) no . . . .
N2 C2 C3 C4 -8(2) no . . . .
C2 C3 C4 N1 8(2) no . . . .
C2 C3 C4 C13 -176.5(14) no . . . .
N1 C5 C6 C7 -168.9(17) no . . . .
C5 C6 C7 C8 -176(2) no . . . .
C6 C7 C8 C9 173(2) no . . . .
C7 C8 C9 C10 70(3) no . . . .
C8 C9 C10 C11 82(3) no . . . .
C9 C10 C11 C12 174(3) no . . . .
P1 C15 C16 C17 -169.5(8) no . . . .
P1 C15 C20 O3 -13.2(17) no . . . .
P1 C15 C20 C19 161.3(9) no . . . .
C16 C15 C20 O3 176.2(10) no . . . .
C16 C15 C20 C19 -9.2(19) no . . . .
C20 C15 C16 C17 1.9(18) no . . . .
C15 C16 C17 C18 3.4(19) no . . . .
C16 C17 C18 C19 -2(2) no . . . .
C17 C18 C19 C20 -4(2) no . . . .
C17 C18 C19 C81 168.3(12) no . . . .
C18 C19 C20 O3 -175.3(11) no . . . .
C18 C19 C20 C15 10.5(19) no . . . .
C18 C19 C81 C59 157.0(12) no . . . .
C18 C19 C81 C82 -86.5(15) no . . . .
C18 C19 C81 C83 32.1(18) no . . . .
C20 C19 C81 C59 -30.8(17) no . . . .
C20 C19 C81 C82 85.6(15) no . . . .
C20 C19 C81 C83 -155.8(11) no . . . .
C81 C19 C20 O3 12.0(18) no . . . .
C81 C19 C20 C15 -162.3(11) no . . . .
P1 C21 C22 C23 177.2(10) no . . . .
P1 C21 C26 C25 -177.9(10) no . . . .
C22 C21 C26 C25 -4(2) no . . . .
C26 C21 C22 C23 3(2) no . . . .
C21 C22 C23 C24 0(3) no . . . .
C22 C23 C24 C25 -3(3) no . . . .
C23 C24 C25 C26 3(3) no . . . .
C24 C25 C26 C21 1(3) no . . . .
P1 C27 C28 C29 178.2(10) no . . . .
P1 C27 C32 C31 -179.4(9) no . . . .
C28 C27 C32 C31 -2(2) no . . . .
C32 C27 C28 C29 1(2) no . . . .
C27 C28 C29 C30 3(3) no . . . .
C28 C29 C30 C31 -5(3) no . . . .
C29 C30 C31 C32 4(3) no . . . .
C30 C31 C32 C27 -0(2) no . . . .
O42 C42 C43 C44 178.1(15) no . . . .
N42 C42 C43 C44 -2(2) no . . . .
C42 C43 C44 N41 -2(2) no . . . .
C42 C43 C44 C53 179.8(14) no . . . .
N41 C45 C46 C47 -62(2) no . . . .
C45 C46 C47 C48 178.8(17) no . . . .
C46 C47 C48 C49 174(2) no . . . .
C47 C48 C49 C50 -167(2) no . . . .
C48 C49 C50 C51 -176(2) no . . . .
C49 C50 C51 C52 175(2) no . . . .
P2 C55 C56 C57 -168.0(8) no . . . .
P2 C55 C60 O3 -12.4(14) no . . . .
P2 C55 C60 C59 164.7(7) no . . . .
C56 C55 C60 O3 176.0(10) no . . . .
C56 C55 C60 C59 -6.9(17) no . . . .
C60 C55 C56 C57 3.6(17) no . . . .
C55 C56 C57 C58 1(2) no . . . .
C56 C57 C58 C59 -3(2) no . . . .
C57 C58 C59 C60 0.2(19) no . . . .
C57 C58 C59 C81 -178.3(11) no . . . .
C58 C59 C60 O3 -178.1(10) no . . . .
C58 C59 C60 C55 4.8(18) no . . . .
C58 C59 C81 C19 -157.4(12) no . . . .
C58 C59 C81 C82 85.5(15) no . . . .
C58 C59 C81 C83 -33.1(19) no . . . .
C60 C59 C81 C19 24.1(17) no . . . .
C60 C59 C81 C82 -92.9(14) no . . . .
C60 C59 C81 C83 148.4(12) no . . . .
C81 C59 C60 O3 0.4(18) no . . . .
C81 C59 C60 C55 -176.6(11) no . . . .
P2 C61 C62 C63 173.5(9) no . . . .
P2 C61 C66 C65 -173.4(9) no . . . .
C62 C61 C66 C65 1(2) no . . . .
C66 C61 C62 C63 -1(2) no . . . .
C61 C62 C63 C64 2(3) no . . . .
C62 C63 C64 C65 -3(3) no . . . .
C63 C64 C65 C66 4(3) no . . . .
C64 C65 C66 C61 -3(3) no . . . .
P2 C67 C68 C69 174.5(12) no . . . .
P2 C67 C72 C71 -174.8(11) no . . . .
C68 C67 C72 C71 1(3) no . . . .
C72 C67 C68 C69 -1(3) no . . . .
C67 C68 C69 C70 2(3) no . . . .
C68 C69 C70 C71 -2(4) no . . . .
C69 C70 C71 C72 2(4) no . . . .
C70 C71 C72 C67 -1(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Au1 C26 3.358(17) no . .
Au1 C66 3.407(16) no . .
Au2 O3 3.272(10) no . .
Au2 C72 3.572(18) no . .
P1 O3 3.001(10) no . .
P2 O3 2.998(10) no . .
O1 C2 3.53(3) no . .
O1 C4 3.52(2) no . .
O1 C5 2.70(3) no . .
O1 C6 3.28(3) no . .
O2 C1 3.50(3) no . .
O2 C4 3.57(2) no . .
O3 C16 3.587(17) no . .
O3 C27 3.202(16) no . .
O3 C32 3.293(16) no . .
O3 C61 3.455(17) no . .
O3 C81 2.84(2) no . .
O3 C82 3.50(2) no . .
O41 C42 3.548(19) no . .
O41 C44 3.539(16) no . .
O41 C45 2.714(18) no . .
O41 C46 3.10(3) no . .
O42 C41 3.496(19) no . .
O42 C44 3.555(19) no . .
N1 C2 2.81(3) no . .
N1 C14 3.51(2) no . .
N2 C4 2.70(2) no . .
N41 C42 2.81(2) no . .
N41 C47 3.00(3) no . .
N41 C54 3.45(2) no . .
N42 C44 2.724(17) no . .
C1 C3 2.76(3) no . .
C1 C6 3.23(3) no . .
C3 C14 3.52(2) no . .
C4 C6 3.39(3) no . .
C5 C13 2.83(3) no . .
C6 C13 3.55(3) no . .
C7 C10 3.12(4) no . .
C8 C11 3.25(4) no . .
C14 C66 3.57(2) no . .
C15 C18 2.77(2) no . .
C15 C22 3.54(2) no . .
C15 C32 3.035(19) no . .
C15 C60 3.588(18) no . .
C16 C19 2.768(19) no . .
C16 C21 2.98(2) no . .
C16 C22 3.35(2) no . .
C17 C20 2.70(2) no . .
C18 C82 3.33(2) no . .
C18 C83 2.94(3) no . .
C19 C60 2.78(2) no . .
C20 C27 3.334(19) no . .
C20 C32 3.226(18) no . .
C20 C59 2.838(18) no . .
C20 C82 3.27(2) no . .
C21 C24 2.67(2) no . .
C21 C28 3.59(2) no . .
C22 C25 2.72(3) no . .
C22 C27 3.17(2) no . .
C22 C32 3.60(2) no . .
C23 C26 2.72(3) no . .
C27 C30 2.77(2) no . .
C28 C31 2.73(3) no . .
C28 C63 3.57(3) no . .
C28 C64 3.59(3) no . .
C29 C32 2.78(3) no . .
C29 C63 3.35(3) no . .
C29 C64 3.47(3) no . .
C41 C43 2.74(2) no . .
C41 C46 3.12(3) no . .
C43 C54 3.49(2) no . .
C44 C46 3.49(3) no . .
C44 C47 3.53(4) no . .
C45 C53 2.78(2) no . .
C45 C54 3.52(2) no . .
C47 C53 3.58(4) no . .
C55 C58 2.75(2) no . .
C55 C62 3.15(2) no . .
C55 C72 3.55(2) no . .
C56 C59 2.82(2) no . .
C56 C67 3.00(2) no . .
C56 C68 3.58(3) no . .
C56 C72 3.47(2) no . .
C57 C60 2.737(19) no . .
C58 C82 3.22(3) no . .
C58 C83 2.88(2) no . .
C60 C82 3.27(3) no . .
C61 C64 2.78(3) no . .
C61 C68 3.12(2) no . .
C62 C65 2.72(3) no . .
C63 C66 2.72(3) no . .
C66 C67 3.53(2) no . .
C67 C70 2.72(3) no . .
C68 C71 2.83(3) no . .
C69 C72 2.81(3) no . .
Cl2 C83 3.55(3) no . 1_545
O1 O4 3.43(2) no . .
O1 C69 3.35(3) no . 2_677
O1 C70 3.59(3) no . 2_677
O2 O4 2.74(2) no . 2_767
O2 C85 3.28(3) no . 2_767
O4 O1 3.43(2) no . .
O4 O2 2.74(2) no . 2_767
O4 O4 3.13(2) no . 2_767
O4 N2 2.77(2) no . .
O4 C1 3.53(3) no . .
O4 C2 3.58(3) no . 2_767
O4 C64 3.60(3) no . 2_777
O41 O41 3.416(13) no . 2_766
O41 N42 2.802(14) no . 2_766
O41 C41 3.553(17) no . 2_766
O41 C82 3.51(2) no . 1_545
O42 C31 3.53(2) no . 2_776
O42 C32 3.50(2) no . 2_776
O42 C57 3.57(2) no . 2_676
O42 C58 3.277(18) no . 2_676
O42 C84 3.02(3) no . .
N2 O4 2.77(2) no . .
N2 C85 3.58(3) no . .
N41 C17 3.49(2) no . 2_776
N42 O41 2.802(14) no . 2_766
N42 C82 3.47(3) no . 1_545
C1 O4 3.53(3) no . .
C2 O4 3.58(3) no . 2_767
C5 C12 3.59(4) no . 2_677
C12 C5 3.59(4) no . 2_677
C16 C16 3.600(18) no . 2_776
C16 C17 3.578(18) no . 2_776
C17 N41 3.49(2) no . 2_776
C17 C16 3.578(18) no . 2_776
C17 C44 3.40(2) no . 2_776
C18 C41 3.55(2) no . 2_776
C22 C57 3.47(2) no . 1_655
C31 O42 3.53(2) no . 2_776
C32 O42 3.50(2) no . 2_776
C41 O41 3.553(17) no . 2_766
C41 C18 3.55(2) no . 2_776
C41 C82 3.52(2) no . 1_545
C44 C17 3.40(2) no . 2_776
C52 C85 3.42(4) no . 2_667
C57 O42 3.57(2) no . 2_676
C57 C22 3.47(2) no . 1_455
C58 O42 3.277(18) no . 2_676
C64 O4 3.60(3) no . 2_777
C69 O1 3.35(3) no . 2_677
C70 O1 3.59(3) no . 2_677
C82 O41 3.51(2) no . 1_565
C82 N42 3.47(3) no . 1_565
C82 C41 3.52(2) no . 1_565
C83 Cl2 3.55(3) no . 1_565
C84 O42 3.02(3) no . .
C85 O2 3.28(3) no . 2_767
C85 N2 3.58(3) no . .
C85 C52 3.42(4) no . 2_667
Au1 H26 2.7896 no . .
Au1 H28 3.1333 no . .
Au1 H45A 3.5641 no . .
Au1 H66 3.0968 no . .
Au2 H66 3.5444 no . .
Au2 H72 3.0398 no . .
P1 H16 2.8379 no . .
P1 H22 2.9040 no . .
P1 H26 2.8344 no . .
P1 H28 2.8070 no . .
P1 H32 2.9207 no . .
P2 H56 2.8984 no . .
P2 H62 2.8884 no . .
P2 H66 2.8853 no . .
P2 H68 2.9140 no . .
P2 H72 2.8092 no . .
O1 H2 2.3737 no . .
O1 H5A 2.4084 no . .
O1 H6A 2.8355 no . .
O2 H2 2.4014 no . .
O2 H3 2.6442 no . .
O2 H48B 3.3399 no . .
O3 H32 3.1034 no . .
O3 H62 3.3253 no . .
O3 H82A 3.0707 no . .
O41 H42 2.4165 no . .
O41 H45B 2.5316 no . .
O41 H46A 2.5594 no . .
O42 H42 2.3717 no . .
O42 H43 2.6009 no . .
N1 H2 3.1046 no . .
N1 H3 3.1880 no . .
N1 H6A 2.6104 no . .
N1 H6B 2.7664 no . .
N2 H3 3.2195 no . .
N2 H48B 3.4272 no . .
N2 H50A 3.2730 no . .
N41 H42 3.1312 no . .
N41 H43 3.2082 no . .
N41 H46A 2.6615 no . .
N41 H46B 3.2840 no . .
N41 H47A 2.6628 no . .
N41 H47B 3.3067 no . .
N42 H43 3.1969 no . .
C1 H5A 2.5308 no . .
C1 H5B 3.2129 no . .
C1 H6A 2.9355 no . .
C1 H50A 3.4343 no . .
C2 H48B 2.9608 no . .
C3 H2 3.1534 no . .
C3 H46B 2.9637 no . .
C3 H48B 3.0219 no . .
C4 H2 3.5629 no . .
C4 H5A 3.2121 no . .
C4 H5B 2.5942 no . .
C4 H6B 3.2773 no . .
C4 H46B 3.3735 no . .
C4 H47B 3.5201 no . .
C4 H48B 3.4003 no . .
C5 H7A 2.7685 no . .
C5 H7B 2.8284 no . .
C5 H66 3.5531 no . .
C6 H8A 2.6284 no . .
C6 H8B 2.7286 no . .
C6 H65 3.5640 no . .
C6 H66 3.3472 no . .
C7 H5A 2.7353 no . .
C7 H5B 2.8931 no . .
C7 H9A 3.3659 no . .
C7 H9B 2.6741 no . .
C7 H10A 2.6944 no . .
C7 H66 3.4577 no . .
C8 H6A 2.7212 no . .
C8 H6B 2.6620 no . .
C8 H10A 2.5714 no . .
C8 H10B 3.3354 no . .
C8 H11A 3.5852 no . .
C8 H11B 3.0022 no . .
C8 H65 3.4128 no . .
C9 H7A 2.6835 no . .
C9 H7B 2.7806 no . .
C9 H11A 2.6654 no . .
C9 H11B 2.7490 no . .
C10 H7A 3.3769 no . .
C10 H7B 2.8568 no . .
C10 H8A 3.3427 no . .
C10 H8B 2.6708 no . .
C10 H12A 2.7181 no . .
C10 H12B 2.6715 no . .
C10 H12C 3.3485 no . .
C11 H8B 2.9318 no . .
C11 H9A 2.5489 no . .
C11 H9B 3.3034 no . .
C12 H10A 2.7249 no . .
C12 H10B 2.6336 no . .
C13 H3 2.6429 no . .
C13 H5B 2.4353 no . .
C13 H6B 3.1608 no . .
C13 H46B 3.4421 no . .
C13 H47B 3.4728 no . .
C13 H66 3.3049 no . .
C14 H3 3.4622 no . .
C14 H5B 2.9801 no . .
C14 H45A 3.2637 no . .
C14 H66 2.8476 no . .
C15 H17 3.2822 no . .
C15 H22 3.4392 no . .
C15 H32 2.5855 no . .
C16 H18 3.2228 no . .
C16 H22 3.3333 no . .
C16 H32 3.2039 no . .
C18 H16 3.2176 no . .
C18 H82C 3.1060 no . .
C18 H83B 3.0875 no . .
C18 H83C 2.6479 no . .
C19 H17 3.2264 no . .
C19 H32 3.2514 no . .
C19 H82A 2.6774 no . .
C19 H82B 3.3453 no . .
C19 H82C 2.6883 no . .
C19 H83A 3.3433 no . .
C19 H83B 2.7282 no . .
C19 H83C 2.6646 no . .
C20 H16 3.1728 no . .
C20 H18 3.1818 no . .
C20 H32 2.6964 no . .
C20 H82A 3.0230 no . .
C20 H82C 3.5948 no . .
C21 H16 2.4698 no . .
C21 H23 3.2338 no . .
C21 H25 3.2118 no . .
C21 H28 3.5663 no . .
C22 H16 2.7970 no . .
C22 H24 3.1415 no . .
C22 H26 3.1931 no . .
C23 H25 3.1743 no . .
C24 H22 3.1491 no . .
C24 H26 3.1312 no . .
C25 H23 3.1748 no . .
C26 H16 3.1272 no . .
C26 H22 3.1938 no . .
C26 H24 3.1244 no . .
C27 H22 2.7909 no . .
C27 H29 3.2704 no . .
C27 H31 3.2125 no . .
C28 H22 3.5785 no . .
C28 H30 3.2296 no . .
C28 H32 3.2230 no . .
C29 H31 3.1975 no . .
C29 H63 3.3498 no . .
C29 H64 3.5099 no . .
C30 H28 3.2164 no . .
C30 H32 3.2368 no . .
C30 H63 3.5623 no . .
C31 H29 3.2125 no . .
C31 H82A 3.5076 no . .
C32 H22 2.9053 no . .
C32 H28 3.2227 no . .
C32 H30 3.2300 no . .
C32 H82A 3.2455 no . .
C41 H45A 3.2188 no . .
C41 H45B 2.5922 no . .
C41 H46A 2.8542 no . .
C41 H47A 3.3638 no . .
C43 H42 3.1340 no . .
C44 H42 3.5843 no . .
C44 H45A 2.5506 no . .
C44 H45B 3.1676 no . .
C44 H47A 2.9968 no . .
C44 H47B 3.5709 no . .
C45 H47A 2.6702 no . .
C45 H47B 2.6872 no . .
C46 H3 3.5509 no . .
C46 H48A 2.7744 no . .
C46 H48B 2.6984 no . .
C47 H45A 2.6898 no . .
C47 H45B 3.3145 no . .
C47 H49A 2.6470 no . .
C47 H49B 2.4501 no . .
C48 H46A 2.6846 no . .
C48 H46B 2.7020 no . .
C48 H50A 2.7173 no . .
C48 H50B 2.6707 no . .
C49 H47A 2.6283 no . .
C49 H47B 2.5485 no . .
C49 H51A 2.7109 no . .
C49 H51B 2.6443 no . .
C50 H48A 2.7768 no . .
C50 H48B 2.6048 no . .
C50 H52A 2.6511 no . .
C50 H52B 2.6524 no . .
C50 H52C 3.3162 no . .
C51 H49A 2.6088 no . .
C51 H49B 2.6623 no . .
C52 H50A 2.7000 no . .
C52 H50B 2.6327 no . .
C53 H43 2.6059 no . .
C53 H45A 2.3108 no . .
C53 H45B 3.5115 no . .
C53 H47A 3.2675 no . .
C53 H47B 3.2337 no . .
C54 H43 3.4600 no . .
C54 H45A 2.7855 no . .
C54 H47B 3.5332 no . .
C55 H57 3.2224 no . .
C55 H62 2.6800 no . .
C55 H72 3.5254 no . .
C56 H58 3.2299 no . .
C56 H62 3.3292 no . .
C58 H56 3.2447 no . .
C58 H82A 3.5358 no . .
C58 H82B 2.9914 no . .
C58 H83A 2.6453 no . .
C58 H83B 2.9931 no . .
C59 H57 3.2459 no . .
C59 H82A 2.6162 no . .
C59 H82B 2.6179 no . .
C59 H82C 3.2648 no . .
C59 H83A 2.6640 no . .
C59 H83B 2.6647 no . .
C59 H83C 3.2847 no . .
C60 H56 3.2521 no . .
C60 H58 3.1887 no . .
C60 H62 3.1278 no . .
C60 H82A 3.0551 no . .
C61 H63 3.2212 no . .
C61 H65 3.2450 no . .
C61 H68 2.6708 no . .
C62 H64 3.2278 no . .
C62 H66 3.2151 no . .
C62 H68 3.0167 no . .
C63 H29 3.3707 no . .
C63 H65 3.1774 no . .
C64 H28 3.3837 no . .
C64 H29 3.2158 no . .
C64 H62 3.2191 no . .
C64 H66 3.1855 no . .
C65 H6B 3.3556 no . .
C65 H7A 3.5948 no . .
C65 H8A 3.0237 no . .
C65 H28 3.3589 no . .
C65 H63 3.1789 no . .
C66 H6B 3.3854 no . .
C66 H7A 3.2008 no . .
C66 H8A 3.5892 no . .
C66 H28 3.5728 no . .
C66 H62 3.2231 no . .
C66 H64 3.1886 no . .
C66 H68 3.1608 no . .
C67 H56 2.5315 no . .
C67 H66 3.4950 no . .
C67 H69 3.2581 no . .
C67 H71 3.2826 no . .
C68 H7A 3.2440 no . .
C68 H9B 3.2792 no . .
C68 H56 2.8975 no . .
C68 H70 3.2191 no . .
C68 H72 3.2619 no . .
C69 H9B 3.3517 no . .
C69 H56 3.5700 no . .
C69 H71 3.3242 no . .
C70 H68 3.2349 no . .
C70 H72 3.1871 no . .
C71 H69 3.3221 no . .
C72 H56 2.9867 no . .
C72 H68 3.2713 no . .
C72 H70 3.1713 no . .
C81 H18 2.7407 no . .
C81 H58 2.6482 no . .
C82 H18 3.4500 no . .
C82 H32 3.4795 no . .
C82 H58 3.2691 no . .
C82 H83A 2.6508 no . .
C82 H83B 3.3396 no . .
C82 H83C 2.6871 no . .
C83 H18 2.6182 no . .
C83 H58 2.5801 no . .
C83 H82A 3.3295 no . .
C83 H82B 2.6868 no . .
C83 H82C 2.6768 no . .
H2 H50A 3.2885 no . .
H3 H46B 2.5938 no . .
H3 H48B 3.3398 no . .
H4 H85A 2.1557 no . .
H4 H85B 2.6015 no . .
H4 H85C 2.1661 no . .
H5A H6A 2.5114 no . .
H5A H6B 2.9073 no . .
H5A H7A 2.9103 no . .
H5A H7B 2.6035 no . .
H5B H6A 2.9063 no . .
H5B H6B 2.3967 no . .
H5B H7A 2.7085 no . .
H5B H7B 3.2347 no . .
H5B H66 2.8932 no . .
H6A H7A 2.8764 no . .
H6A H7B 2.3888 no . .
H6A H8A 2.9169 no . .
H6A H8B 2.5804 no . .
H6B H7A 2.4318 no . .
H6B H7B 2.8760 no . .
H6B H8A 2.4103 no . .
H6B H8B 2.9760 no . .
H6B H65 2.7395 no . .
H6B H66 2.8216 no . .
H7A H8A 2.3990 no . .
H7A H8B 2.8355 no . .
H7A H9A 3.5259 no . .
H7A H9B 2.4467 no . .
H7A H10A 3.0141 no . .
H7A H65 3.5122 no . .
H7A H66 2.8410 no . .
H7A H68 3.1790 no . .
H7B H8A 2.8349 no . .
H7B H8B 2.3276 no . .
H7B H9B 2.9870 no . .
H7B H10A 2.1737 no . .
H7B H10B 3.5353 no . .
H8A H9A 2.3325 no . .
H8A H9B 2.4485 no . .
H8A H10A 3.5003 no . .
H8A H65 2.5466 no . .
H8B H9A 2.4509 no . .
H8B H9B 2.8685 no . .
H8B H10A 2.6780 no . .
H8B H11A 3.3177 no . .
H8B H11B 2.4210 no . .
H9A H10A 2.7812 no . .
H9A H10B 2.4297 no . .
H9A H11A 2.3510 no . .
H9A H11B 2.8271 no . .
H9B H10A 2.4299 no . .
H9B H10B 2.1897 no . .
H9B H11A 3.4447 no . .
H9B H68 2.8118 no . .
H9B H69 2.9910 no . .
H10A H11A 2.8488 no . .
H10A H11B 2.3464 no . .
H10A H12A 2.5714 no . .
H10A H12B 2.9806 no . .
H10B H11A 2.4113 no . .
H10B H11B 2.8481 no . .
H10B H12A 2.9153 no . .
H10B H12B 2.4247 no . .
H10B H12C 3.5109 no . .
H10B H69 3.1697 no . .
H11A H12A 2.8662 no . .
H11A H12B 2.4150 no . .
H11A H12C 2.3785 no . .
H11B H12A 2.3821 no . .
H11B H12B 2.8665 no . .
H11B H12C 2.4112 no . .
H16 H17 2.3534 no . .
H16 H22 2.9886 no . .
H16 H26 3.5023 no . .
H17 H18 2.2662 no . .
H18 H82C 3.0836 no . .
H18 H83A 3.5101 no . .
H18 H83B 2.7799 no . .
H18 H83C 2.0778 no . .
H22 H23 2.3285 no . .
H22 H32 2.8905 no . .
H23 H24 2.2330 no . .
H24 H25 2.2250 no . .
H25 H26 2.3000 no . .
H26 H45A 3.4146 no . .
H26 H45B 3.3595 no . .
H28 H29 2.3607 no . .
H29 H30 2.2796 no . .
H29 H63 3.3271 no . .
H29 H64 3.0182 no . .
H30 H31 2.3120 no . .
H31 H32 2.2777 no . .
H31 H82A 3.2506 no . .
H32 H82A 2.7596 no . .
H32 H82C 3.5181 no . .
H45A H46A 2.8156 no . .
H45A H46B 2.3351 no . .
H45A H47A 2.9485 no . .
H45A H47B 2.5180 no . .
H45B H46A 2.3337 no . .
H45B H46B 2.2997 no . .
H45B H47A 3.5558 no . .
H45B H47B 3.5458 no . .
H46A H47A 2.3226 no . .
H46A H47B 2.7961 no . .
H46A H48A 2.5812 no . .
H46A H48B 2.9193 no . .
H46B H47A 2.7961 no . .
H46B H47B 2.3090 no . .
H46B H48A 3.0626 no . .
H46B H48B 2.5171 no . .
H47A H48A 2.3604 no . .
H47A H48B 2.8587 no . .
H47A H49A 2.5006 no . .
H47A H49B 2.7358 no . .
H47B H48A 2.8577 no . .
H47B H48B 2.4198 no . .
H47B H49A 2.9043 no . .
H47B H49B 2.2069 no . .
H48A H49A 2.2071 no . .
H48A H49B 2.7543 no . .
H48A H50A 3.1557 no . .
H48A H50B 2.6273 no . .
H48B H49A 2.7581 no . .
H48B H49B 2.3484 no . .
H48B H50A 2.4919 no . .
H48B H50B 2.8187 no . .
H49A H50A 2.8106 no . .
H49A H50B 2.3539 no . .
H49A H51A 2.9275 no . .
H49A H51B 2.3965 no . .
H49B H50A 2.3142 no . .
H49B H50B 2.8114 no . .
H49B H51A 2.5251 no . .
H49B H51B 2.9071 no . .
H50A H51A 2.3656 no . .
H50A H51B 2.8595 no . .
H50A H52A 2.5121 no . .
H50A H52B 2.9818 no . .
H50A H52C 3.5720 no . .
H50B H51A 2.8594 no . .
H50B H51B 2.4146 no . .
H50B H52A 2.8796 no . .
H50B H52B 2.4416 no . .
H50B H52C 3.5217 no . .
H51A H52A 2.3376 no . .
H51A H52B 2.8156 no . .
H51A H52C 2.3318 no . .
H51B H52A 2.8155 no . .
H51B H52B 2.3368 no . .
H51B H52C 2.3326 no . .
H56 H57 2.3100 no . .
H56 H62 3.5537 no . .
H56 H68 3.2097 no . .
H56 H72 3.3312 no . .
H57 H58 2.3037 no . .
H58 H82B 2.8667 no . .
H58 H83A 2.0697 no . .
H58 H83B 2.7546 no . .
H58 H83C 3.4770 no . .
H62 H63 2.3050 no . .
H62 H68 3.2812 no . .
H63 H64 2.2979 no . .
H64 H65 2.2718 no . .
H65 H66 2.2614 no . .
H66 H68 3.4958 no . .
H68 H69 2.3508 no . .
H69 H70 2.3361 no . .
H70 H71 2.3074 no . .
H71 H72 2.3091 no . .
H82A H83A 3.5315 no . .
H82A H83C 3.5544 no . .
H82B H83A 2.4794 no . .
H82B H83B 3.5575 no . .
H82B H83C 2.9786 no . .
H82C H83A 2.9108 no . .
H82C H83B 3.5666 no . .
H82C H83C 2.5075 no . .
Au1 H71 3.3356 no . 1_655
Au2 H24 3.5388 no . 1_455
Cl1 H11A 3.3260 no . 1_544
Cl1 H12C 3.3110 no . 1_544
Cl1 H31 3.5649 no . 2_776
Cl1 H45B 2.9522 no . 2_766
Cl1 H46B 3.3174 no . 2_766
Cl2 H43 3.5897 no . 2_666
Cl2 H47A 3.0889 no . 2_666
Cl2 H49A 3.2555 no . 2_666
Cl2 H58 3.4781 no . 2_676
Cl2 H82B 3.5267 no . 2_676
Cl2 H83A 3.1991 no . 1_545
Cl2 H83C 3.2331 no . 1_545
O1 H10B 3.4325 no . 2_677
O1 H64 2.9493 no . 2_777
O1 H65 3.3761 no . 2_777
O1 H69 2.6395 no . 2_677
O1 H70 3.0531 no . 2_677
O1 H85B 3.3277 no . .
O2 H4 1.9981 no . 2_767
O2 H9A 3.1712 no . 2_777
O2 H30 3.0211 no . 1_545
O2 H52C 3.4464 no . 1_655
O2 H63 2.7918 no . 1_545
O2 H85A 3.4583 no . 2_767
O2 H85C 3.0330 no . 2_767
O4 H2 1.9214 no . .
O4 H2 3.2752 no . 2_767
O4 H4 2.7600 no . 2_767
O4 H52C 3.2454 no . 2_667
O4 H63 3.4459 no . 1_545
O4 H63 3.5572 no . 2_777
O4 H64 2.7830 no . 2_777
O41 H18 3.3705 no . 2_776
O41 H31 3.4122 no . 1_545
O41 H42 1.9512 no . 2_766
O41 H82A 3.3931 no . 1_545
O41 H82B 3.5902 no . 1_545
O41 H82C 3.0003 no . 1_545
O41 H82C 2.7229 no . 2_776
O41 H83C 3.4017 no . 2_776
O41 H84A 3.0945 no . 2_766
O42 H22 3.3322 no . 2_776
O42 H31 3.1764 no . 2_776
O42 H32 3.1353 no . 2_776
O42 H57 3.1555 no . 2_676
O42 H58 2.5380 no . 2_676
O42 H83A 3.4436 no . 2_676
O42 H84A 2.4324 no . .
O42 H84B 2.7745 no . .
N1 H8A 3.3944 no . 2_777
N2 H4 3.3866 no . .
N2 H4 2.9864 no . 2_767
N2 H64 2.9564 no . 2_777
N2 H85B 3.3123 no . .
N41 H17 3.1572 no . 2_776
N41 H18 3.3284 no . 2_776
N42 H32 3.5158 no . 2_776
N42 H42 3.1953 no . 2_766
N42 H82B 3.2047 no . 1_545
N42 H82C 2.8749 no . 1_545
N42 H82C 3.0749 no . 2_776
N42 H84A 3.5677 no . .
C1 H8A 3.5627 no . 2_777
C1 H64 3.1655 no . 2_777
C1 H65 3.4815 no . 2_777
C2 H4 2.7808 no . 2_767
C2 H9A 3.0286 no . 2_777
C2 H63 3.4522 no . 1_545
C3 H8A 3.3764 no . 2_777
C3 H8B 3.3688 no . 2_777
C3 H9A 2.8862 no . 2_777
C3 H11A 3.4307 no . 2_777
C4 H8A 3.3274 no . 2_777
C4 H8B 3.2466 no . 2_777
C5 H10B 3.4225 no . 2_677
C5 H12A 3.2012 no . 2_677
C5 H12B 3.0888 no . 2_677
C6 H6B 3.3572 no . 2_777
C6 H70 3.5047 no . 2_677
C9 H3 3.5093 no . 2_777
C10 H5A 3.0276 no . 2_677
C10 H51A 3.4748 no . 2_677
C11 H3 3.2898 no . 2_777
C11 H51A 3.3068 no . 2_677
C11 H71 3.4858 no . 2_677
C12 H5A 3.1096 no . 2_677
C12 H5B 3.1587 no . 2_677
C12 H49B 3.2166 no . 2_677
C12 H51A 3.5802 no . 2_677
C12 H72 3.4253 no . 2_677
C13 H8B 3.3446 no . 2_777
C14 H71 3.4957 no . 1_655
C16 H16 3.3721 no . 2_776
C16 H17 3.2954 no . 2_776
C17 H16 3.1460 no . 2_776
C18 H45B 3.5578 no . 2_776
C22 H57 3.5642 no . 1_655
C24 H72 3.4350 no . 1_655
C25 H18 3.4394 no . 2_776
C25 H72 3.2927 no . 1_655
C26 H17 3.5570 no . 2_776
C26 H18 3.5267 no . 2_776
C26 H72 3.4149 no . 1_655
C27 H57 3.5392 no . 1_655
C28 H56 3.4141 no . 1_655
C28 H57 3.5400 no . 1_655
C29 H51B 3.5972 no . 1_665
C29 H52C 3.4752 no . 1_665
C29 H56 3.2515 no . 1_655
C29 H57 3.2405 no . 1_655
C30 H51B 3.2662 no . 1_665
C30 H57 2.9650 no . 1_655
C31 H46A 3.2632 no . 1_565
C31 H57 2.8955 no . 1_655
C31 H84B 3.3398 no . 2_776
C32 H57 3.2063 no . 1_655
C41 H18 3.3124 no . 2_776
C41 H42 2.9029 no . 2_766
C41 H82B 3.2941 no . 1_545
C41 H82C 3.0832 no . 1_545
C41 H82C 3.0655 no . 2_776
C42 H32 3.3083 no . 2_776
C42 H58 3.4553 no . 2_676
C42 H84A 3.3243 no . .
C43 H17 3.5863 no . 2_776
C44 H17 2.9717 no . 2_776
C45 H17 3.5237 no . 2_776
C45 H18 3.4662 no . 2_776
C46 H31 3.3872 no . 1_545
C48 H62 3.5364 no . 1_545
C49 H12B 3.3681 no . 2_677
C50 H62 3.1994 no . 1_545
C50 H85B 3.2203 no . .
C51 H11A 3.5863 no . 2_677
C51 H30 3.5442 no . 1_445
C51 H85B 3.5854 no . .
C51 H85C 3.5754 no . 2_667
C52 H29 3.2576 no . 1_445
C52 H85B 3.0071 no . .
C52 H85B 3.5662 no . 2_667
C52 H85C 2.5496 no . 2_667
C53 H17 3.0614 no . 2_776
C54 H17 3.5064 no . 2_776
C54 H24 3.2161 no . 1_455
C55 H23 3.5162 no . 1_455
C56 H22 3.4650 no . 1_455
C56 H23 3.5988 no . 1_455
C56 H50B 3.4059 no . 1_565
C57 H22 2.9309 no . 1_455
C57 H23 3.3858 no . 1_455
C57 H49A 3.5670 no . 1_565
C57 H51B 3.5374 no . 1_565
C57 H84B 3.0185 no . 2_676
C58 H22 3.2915 no . 1_455
C58 H23 3.0596 no . 1_455
C58 H84B 3.1441 no . 2_676
C59 H23 3.0276 no . 1_455
C60 H23 3.2882 no . 1_455
C62 H50B 2.9807 no . 1_565
C63 H50B 3.4839 no . 1_565
C63 H85A 3.0526 no . 1_565
C64 H2 3.3549 no . 2_777
C64 H85A 3.3377 no . 1_565
C65 H70 3.4964 no . 1_655
C67 H12A 3.4966 no . 2_677
C68 H52B 3.1677 no . 1_565
C69 H52B 3.3307 no . 1_565
C70 H6A 3.5888 no . 2_677
C70 H7B 3.4900 no . 2_677
C70 H28 3.0813 no . 1_455
C71 H11B 3.0282 no . 2_677
C71 H12A 3.2193 no . 2_677
C71 H28 2.9112 no . 1_455
C72 H12A 2.9295 no . 2_677
C72 H12C 3.5323 no . 2_677
C82 H42 3.3768 no . 1_565
C82 H42 3.5184 no . 2_776
C83 H43 3.4546 no . 2_676
C83 H84A 3.3852 no . 1_565
C84 H31 3.3035 no . 2_776
C84 H49A 3.4964 no . 2_666
C84 H57 3.4364 no . 2_676
C84 H58 3.3469 no . 2_676
C84 H83C 3.2544 no . 1_545
C85 H2 2.8424 no . .
C85 H50A 3.2874 no . .
C85 H52A 2.9214 no . .
C85 H52A 3.2538 no . 2_667
C85 H52C 2.7360 no . 2_667
C85 H63 3.5235 no . 1_545
H2 O4 1.9214 no . .
H2 O4 3.2752 no . 2_767
H2 C64 3.3549 no . 2_777
H2 C85 2.8424 no . .
H2 H4 2.5301 no . .
H2 H4 2.5510 no . 2_767
H2 H63 3.4490 no . 1_545
H2 H64 2.5480 no . 2_777
H2 H85A 3.3399 no . .
H2 H85B 2.7372 no . .
H2 H85C 3.5660 no . .
H3 C9 3.5093 no . 2_777
H3 C11 3.2898 no . 2_777
H3 H8B 3.3731 no . 2_777
H3 H9A 2.7484 no . 2_777
H3 H11A 2.6688 no . 2_777
H3 H11B 3.0900 no . 2_777
H4 O2 1.9981 no . 2_767
H4 O4 2.7600 no . 2_767
H4 N2 3.3866 no . .
H4 N2 2.9864 no . 2_767
H4 C2 2.7808 no . 2_767
H4 H2 2.5301 no . .
H4 H2 2.5510 no . 2_767
H4 H4 2.6039 no . 2_767
H4 H52C 3.3589 no . 2_667
H4 H63 3.1203 no . 2_777
H4 H64 3.4986 no . 1_545
H4 H64 2.9316 no . 2_777
H5A C10 3.0276 no . 2_677
H5A C12 3.1096 no . 2_677
H5A H10A 2.7720 no . 2_677
H5A H10B 2.4757 no . 2_677
H5A H12A 2.8404 no . 2_677
H5A H12B 2.6364 no . 2_677
H5A H69 3.5959 no . 2_677
H5B C12 3.1587 no . 2_677
H5B H12A 2.6602 no . 2_677
H5B H12B 2.7813 no . 2_677
H6A C70 3.5888 no . 2_677
H6A H6B 2.8911 no . 2_777
H6A H8A 3.1903 no . 2_777
H6A H65 2.7788 no . 2_777
H6A H70 2.7486 no . 2_677
H6B C6 3.3572 no . 2_777
H6B H6A 2.8911 no . 2_777
H6B H6B 2.9355 no . 2_777
H6B H8A 3.2665 no . 2_777
H6B H8B 3.3234 no . 2_777
H7B C70 3.4900 no . 2_677
H7B H7B 3.3819 no . 2_677
H7B H10A 3.0818 no . 2_677
H7B H70 3.1426 no . 2_677
H8A N1 3.3944 no . 2_777
H8A C1 3.5627 no . 2_777
H8A C3 3.3764 no . 2_777
H8A C4 3.3274 no . 2_777
H8A H6A 3.1903 no . 2_777
H8A H6B 3.2665 no . 2_777
H8B C3 3.3688 no . 2_777
H8B C4 3.2466 no . 2_777
H8B C13 3.3446 no . 2_777
H8B H3 3.3731 no . 2_777
H8B H6B 3.3234 no . 2_777
H8B H70 3.2605 no . 2_677
H9A O2 3.1712 no . 2_777
H9A C2 3.0286 no . 2_777
H9A C3 2.8862 no . 2_777
H9A H3 2.7484 no . 2_777
H9A H51A 3.5041 no . 2_677
H9A H85A 3.3407 no . 1_565
H9A H85C 3.3153 no . 1_565
H9B H85A 3.1462 no . 1_565
H9B H85C 3.5417 no . 1_565
H10A H5A 2.7720 no . 2_677
H10A H7B 3.0818 no . 2_677
H10B O1 3.4325 no . 2_677
H10B C5 3.4225 no . 2_677
H10B H5A 2.4757 no . 2_677
H10B H51A 2.9346 no . 2_677
H11A Cl1 3.3260 no . 1_566
H11A C3 3.4307 no . 2_777
H11A C51 3.5863 no . 2_677
H11A H3 2.6688 no . 2_777
H11A H51A 2.7018 no . 2_677
H11B C71 3.0282 no . 2_677
H11B H3 3.0900 no . 2_777
H11B H71 2.6372 no . 2_677
H12A C5 3.2012 no . 2_677
H12A C67 3.4966 no . 2_677
H12A C71 3.2193 no . 2_677
H12A C72 2.9295 no . 2_677
H12A H5A 2.8404 no . 2_677
H12A H5B 2.6602 no . 2_677
H12A H71 3.4103 no . 2_677
H12A H72 2.9040 no . 2_677
H12B C5 3.0888 no . 2_677
H12B C49 3.3681 no . 2_677
H12B H5A 2.6364 no . 2_677
H12B H5B 2.7813 no . 2_677
H12B H47B 3.4077 no . 2_677
H12B H49B 2.4186 no . 2_677
H12B H51A 3.0331 no . 2_677
H12C Cl1 3.3110 no . 1_566
H12C C72 3.5323 no . 2_677
H12C H49B 3.2422 no . 2_677
H12C H72 3.1187 no . 2_677
H16 C16 3.3721 no . 2_776
H16 C17 3.1460 no . 2_776
H16 H16 3.3931 no . 2_776
H16 H17 2.9670 no . 2_776
H17 N41 3.1572 no . 2_776
H17 C16 3.2954 no . 2_776
H17 C26 3.5570 no . 2_776
H17 C43 3.5863 no . 2_776
H17 C44 2.9717 no . 2_776
H17 C45 3.5237 no . 2_776
H17 C53 3.0614 no . 2_776
H17 C54 3.5064 no . 2_776
H17 H16 2.9670 no . 2_776
H17 H26 3.2348 no . 2_776
H17 H45A 3.3078 no . 2_776
H17 H45B 3.4296 no . 2_776
H18 O41 3.3705 no . 2_776
H18 N41 3.3284 no . 2_776
H18 C25 3.4394 no . 2_776
H18 C26 3.5267 no . 2_776
H18 C41 3.3124 no . 2_776
H18 C45 3.4662 no . 2_776
H18 H25 3.1535 no . 2_776
H18 H26 3.3089 no . 2_776
H18 H45B 2.8399 no . 2_776
H22 O42 3.3322 no . 2_776
H22 C56 3.4650 no . 1_655
H22 C57 2.9309 no . 1_655
H22 C58 3.2915 no . 1_655
H22 H43 3.2471 no . 2_776
H22 H57 2.8658 no . 1_655
H22 H58 3.4100 no . 1_655
H23 C55 3.5162 no . 1_655
H23 C56 3.5988 no . 1_655
H23 C57 3.3858 no . 1_655
H23 C58 3.0596 no . 1_655
H23 C59 3.0276 no . 1_655
H23 C60 3.2882 no . 1_655
H23 H43 3.4101 no . 2_776
H23 H58 3.4016 no . 1_655
H23 H83B 2.9184 no . 1_655
H24 Au2 3.5388 no . 1_655
H24 C54 3.2161 no . 1_655
H25 H18 3.1535 no . 2_776
H25 H72 3.5938 no . 1_655
H25 H83B 3.1694 no . 2_776
H25 H83C 3.3608 no . 2_776
H26 H17 3.2348 no . 2_776
H26 H18 3.3089 no . 2_776
H26 H71 3.5182 no . 1_655
H28 C70 3.0813 no . 1_655
H28 C71 2.9112 no . 1_655
H28 H56 3.5421 no . 1_655
H28 H70 3.1387 no . 1_655
H28 H71 2.8583 no . 1_655
H29 C52 3.2576 no . 1_665
H29 H51B 3.3756 no . 1_665
H29 H52B 3.0049 no . 1_665
H29 H52C 2.7386 no . 1_665
H29 H56 3.2416 no . 1_655
H30 O2 3.0211 no . 1_565
H30 C51 3.5442 no . 1_665
H30 H51B 2.8025 no . 1_665
H30 H52C 3.2690 no . 1_665
H30 H57 3.3595 no . 1_655
H30 H84B 3.5449 no . 2_776
H31 Cl1 3.5649 no . 2_776
H31 O41 3.4122 no . 1_565
H31 O42 3.1764 no . 2_776
H31 C46 3.3872 no . 1_565
H31 C84 3.3035 no . 2_776
H31 H42 3.4976 no . 2_776
H31 H46A 2.5381 no . 1_565
H31 H46B 3.4099 no . 1_565
H31 H57 3.2027 no . 1_655
H31 H84A 3.1182 no . 2_776
H31 H84B 2.9279 no . 2_776
H32 O42 3.1353 no . 2_776
H32 N42 3.5158 no . 2_776
H32 C42 3.3083 no . 2_776
H32 H42 3.4515 no . 2_776
H42 O41 1.9512 no . 2_766
H42 N42 3.1953 no . 2_766
H42 C41 2.9029 no . 2_766
H42 C82 3.3768 no . 1_545
H42 C82 3.5184 no . 2_776
H42 H31 3.4976 no . 2_776
H42 H32 3.4515 no . 2_776
H42 H42 2.7607 no . 2_766
H42 H82A 3.4412 no . 2_776
H42 H82B 3.3230 no . 1_545
H42 H82C 2.6068 no . 1_545
H42 H82C 2.7561 no . 2_776
H42 H84A 3.1306 no . .
H43 Cl2 3.5897 no . 2_666
H43 C83 3.4546 no . 2_676
H43 H22 3.2471 no . 2_776
H43 H23 3.4101 no . 2_776
H43 H58 3.4073 no . 2_676
H43 H83A 3.1876 no . 2_676
H43 H83B 2.8452 no . 2_676
H45A H17 3.3078 no . 2_776
H45B Cl1 2.9522 no . 2_766
H45B C18 3.5578 no . 2_776
H45B H17 3.4296 no . 2_776
H45B H18 2.8399 no . 2_776
H46A C31 3.2632 no . 1_545
H46A H31 2.5381 no . 1_545
H46A H82A 3.0474 no . 1_545
H46A H82B 3.4985 no . 1_545
H46B Cl1 3.3174 no . 2_766
H46B H31 3.4099 no . 1_545
H47A Cl2 3.0889 no . 2_666
H47A H82A 3.4837 no . 1_545
H47A H82B 2.9706 no . 1_545
H47B H12B 3.4077 no . 2_677
H48A H62 2.9038 no . 1_545
H48A H82A 2.9970 no . 1_545
H48A H82B 3.3990 no . 1_545
H48B H62 3.5570 no . 1_545
H48B H63 3.3381 no . 1_545
H49A Cl2 3.2555 no . 2_666
H49A C57 3.5670 no . 1_545
H49A C84 3.4964 no . 2_666
H49A H84B 3.0654 no . 2_666
H49B C12 3.2166 no . 2_677
H49B H12B 2.4186 no . 2_677
H49B H12C 3.2422 no . 2_677
H50A C85 3.2874 no . .
H50A H62 3.4766 no . 1_545
H50A H63 3.4195 no . 1_545
H50A H85A 3.3853 no . .
H50A H85B 2.4938 no . .
H50B C56 3.4059 no . 1_545
H50B C62 2.9807 no . 1_545
H50B C63 3.4839 no . 1_545
H50B H56 3.3914 no . 1_545
H50B H62 2.2976 no . 1_545
H50B H63 3.2593 no . 1_545
H50B H85B 3.3363 no . .
H51A C10 3.4748 no . 2_677
H51A C11 3.3068 no . 2_677
H51A C12 3.5802 no . 2_677
H51A H9A 3.5041 no . 2_677
H51A H10B 2.9346 no . 2_677
H51A H11A 2.7018 no . 2_677
H51A H12B 3.0331 no . 2_677
H51A H85C 3.4541 no . 2_667
H51B C29 3.5972 no . 1_445
H51B C30 3.2662 no . 1_445
H51B C57 3.5374 no . 1_545
H51B H29 3.3756 no . 1_445
H51B H30 2.8025 no . 1_445
H51B H56 3.4383 no . 1_545
H51B H57 3.2020 no . 1_545
H51B H84B 3.3562 no . 2_666
H52A C85 2.9214 no . .
H52A C85 3.2538 no . 2_667
H52A H52A 3.2986 no . 2_667
H52A H85A 3.1110 no . .
H52A H85B 2.1662 no . .
H52A H85B 3.2420 no . 2_667
H52A H85C 3.1016 no . .
H52A H85C 2.4581 no . 2_667
H52B C68 3.1677 no . 1_545
H52B C69 3.3307 no . 1_545
H52B H29 3.0049 no . 1_445
H52B H56 3.0813 no . 1_545
H52B H68 2.9019 no . 1_545
H52B H69 3.1947 no . 1_545
H52B H85A 3.5403 no . .
H52B H85B 3.2085 no . .
H52B H85C 3.1921 no . 2_667
H52C O2 3.4464 no . 1_455
H52C O4 3.2454 no . 2_667
H52C C29 3.4752 no . 1_445
H52C C85 2.7360 no . 2_667
H52C H4 3.3589 no . 2_667
H52C H29 2.7386 no . 1_445
H52C H30 3.2690 no . 1_445
H52C H85A 3.4220 no . 2_667
H52C H85B 3.0491 no . 2_667
H52C H85C 1.8588 no . 2_667
H56 C28 3.4141 no . 1_455
H56 C29 3.2515 no . 1_455
H56 H28 3.5421 no . 1_455
H56 H29 3.2416 no . 1_455
H56 H50B 3.3914 no . 1_565
H56 H51B 3.4383 no . 1_565
H56 H52B 3.0813 no . 1_565
H57 O42 3.1555 no . 2_676
H57 C22 3.5642 no . 1_455
H57 C27 3.5392 no . 1_455
H57 C28 3.5400 no . 1_455
H57 C29 3.2405 no . 1_455
H57 C30 2.9650 no . 1_455
H57 C31 2.8955 no . 1_455
H57 C32 3.2063 no . 1_455
H57 C84 3.4364 no . 2_676
H57 H22 2.8658 no . 1_455
H57 H30 3.3595 no . 1_455
H57 H31 3.2027 no . 1_455
H57 H51B 3.2020 no . 1_565
H57 H84B 2.4795 no . 2_676
H58 Cl2 3.4781 no . 2_676
H58 O42 2.5380 no . 2_676
H58 C42 3.4553 no . 2_676
H58 C84 3.3469 no . 2_676
H58 H22 3.4100 no . 1_455
H58 H23 3.4016 no . 1_455
H58 H43 3.4073 no . 2_676
H58 H84A 3.4522 no . 2_676
H58 H84B 2.7392 no . 2_676
H62 C48 3.5364 no . 1_565
H62 C50 3.1994 no . 1_565
H62 H48A 2.9038 no . 1_565
H62 H48B 3.5570 no . 1_565
H62 H50A 3.4766 no . 1_565
H62 H50B 2.2976 no . 1_565
H63 O2 2.7918 no . 1_565
H63 O4 3.4459 no . 1_565
H63 O4 3.5572 no . 2_777
H63 C2 3.4522 no . 1_565
H63 C85 3.5235 no . 1_565
H63 H2 3.4490 no . 1_565
H63 H4 3.1203 no . 2_777
H63 H48B 3.3381 no . 1_565
H63 H50A 3.4195 no . 1_565
H63 H50B 3.2593 no . 1_565
H63 H85A 2.9863 no . 1_565
H64 O1 2.9493 no . 2_777
H64 O4 2.7830 no . 2_777
H64 N2 2.9564 no . 2_777
H64 C1 3.1655 no . 2_777
H64 H2 2.5480 no . 2_777
H64 H4 3.4986 no . 1_565
H64 H4 2.9316 no . 2_777
H64 H85A 3.5041 no . 1_565
H65 O1 3.3761 no . 2_777
H65 C1 3.4815 no . 2_777
H65 H6A 2.7788 no . 2_777
H65 H70 2.9790 no . 1_655
H68 H52B 2.9019 no . 1_565
H68 H85A 3.3469 no . 1_565
H69 O1 2.6395 no . 2_677
H69 H5A 3.5959 no . 2_677
H69 H52B 3.1947 no . 1_565
H70 O1 3.0531 no . 2_677
H70 C6 3.5047 no . 2_677
H70 C65 3.4964 no . 1_455
H70 H6A 2.7486 no . 2_677
H70 H7B 3.1426 no . 2_677
H70 H8B 3.2605 no . 2_677
H70 H28 3.1387 no . 1_455
H70 H65 2.9790 no . 1_455
H71 Au1 3.3356 no . 1_455
H71 C11 3.4858 no . 2_677
H71 C14 3.4957 no . 1_455
H71 H11B 2.6372 no . 2_677
H71 H12A 3.4103 no . 2_677
H71 H26 3.5182 no . 1_455
H71 H28 2.8583 no . 1_455
H72 C12 3.4253 no . 2_677
H72 C24 3.4350 no . 1_455
H72 C25 3.2927 no . 1_455
H72 C26 3.4149 no . 1_455
H72 H12A 2.9040 no . 2_677
H72 H12C 3.1187 no . 2_677
H72 H25 3.5938 no . 1_455
H82A O41 3.3931 no . 1_565
H82A H42 3.4412 no . 2_776
H82A H46A 3.0474 no . 1_565
H82A H47A 3.4837 no . 1_565
H82A H48A 2.9970 no . 1_565
H82B Cl2 3.5267 no . 2_676
H82B O41 3.5902 no . 1_565
H82B N42 3.2047 no . 1_565
H82B C41 3.2941 no . 1_565
H82B H42 3.3230 no . 1_565
H82B H46A 3.4985 no . 1_565
H82B H47A 2.9706 no . 1_565
H82B H48A 3.3990 no . 1_565
H82C O41 3.0003 no . 1_565
H82C O41 2.7229 no . 2_776
H82C N42 2.8749 no . 1_565
H82C N42 3.0749 no . 2_776
H82C C41 3.0832 no . 1_565
H82C C41 3.0655 no . 2_776
H82C H42 2.6068 no . 1_565
H82C H42 2.7561 no . 2_776
H83A Cl2 3.1991 no . 1_565
H83A O42 3.4436 no . 2_676
H83A H43 3.1876 no . 2_676
H83A H84A 3.2167 no . 1_565
H83B H23 2.9184 no . 1_455
H83B H25 3.1694 no . 2_776
H83B H43 2.8452 no . 2_676
H83C Cl2 3.2331 no . 1_565
H83C O41 3.4017 no . 2_776
H83C C84 3.2544 no . 1_565
H83C H25 3.3608 no . 2_776
H83C H84A 2.6951 no . 1_565
H84A O41 3.0945 no . 2_766
H84A O42 2.4324 no . .
H84A N42 3.5677 no . .
H84A C42 3.3243 no . .
H84A C83 3.3852 no . 1_545
H84A H31 3.1182 no . 2_776
H84A H42 3.1306 no . .
H84A H58 3.4522 no . 2_676
H84A H83A 3.2167 no . 1_545
H84A H83C 2.6951 no . 1_545
H84B O42 2.7745 no . .
H84B C31 3.3398 no . 2_776
H84B C57 3.0185 no . 2_676
H84B C58 3.1441 no . 2_676
H84B H30 3.5449 no . 2_776
H84B H31 2.9279 no . 2_776
H84B H49A 3.0654 no . 2_666
H84B H51B 3.3562 no . 2_666
H84B H57 2.4795 no . 2_676
H84B H58 2.7392 no . 2_676
H85A O2 3.4583 no . 2_767
H85A C63 3.0526 no . 1_545
H85A C64 3.3377 no . 1_545
H85A H2 3.3399 no . .
H85A H9A 3.3407 no . 1_545
H85A H9B 3.1462 no . 1_545
H85A H50A 3.3853 no . .
H85A H52A 3.1110 no . .
H85A H52B 3.5403 no . .
H85A H52C 3.4220 no . 2_667
H85A H63 2.9863 no . 1_545
H85A H64 3.5041 no . 1_545
H85A H68 3.3469 no . 1_545
H85B O1 3.3277 no . .
H85B N2 3.3123 no . .
H85B C50 3.2203 no . .
H85B C51 3.5854 no . .
H85B C52 3.0071 no . .
H85B C52 3.5662 no . 2_667
H85B H2 2.7372 no . .
H85B H50A 2.4938 no . .
H85B H50B 3.3363 no . .
H85B H52A 2.1662 no . .
H85B H52A 3.2420 no . 2_667
H85B H52B 3.2085 no . .
H85B H52C 3.0491 no . 2_667
H85C O2 3.0330 no . 2_767
H85C C51 3.5754 no . 2_667
H85C C52 2.5496 no . 2_667
H85C H2 3.5660 no . .
H85C H9A 3.3153 no . 1_545
H85C H9B 3.5417 no . 1_545
H85C H51A 3.4541 no . 2_667
H85C H52A 3.1016 no . .
H85C H52A 2.4581 no . 2_667
H85C H52B 3.1921 no . 2_667
H85C H52C 1.8588 no . 2_667

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H4 O2 . . 2_767 2.74(2) 0.820 1.998 149.7 no
N2 H2 O4 . . . 2.77(2) 0.860 1.921 170.7 no
N42 H42 O41 . . 2_766 2.802(14) 0.860 1.951 169.8 no
