#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:43:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179986 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/80/7028000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7028000
loop_
_publ_author_name
'Dieleman, Cedric B.'
'Matt, Dominique'
'Neda, Ion'
'Schmutzler, Reinhard'
'Thönnessen, Holger'
'Jones, Peter G.'
'Harriman, Anthony'
_publ_section_title
;
 Mobility of gold and silver ions around a macrocyclic polyphosphane.
 Supramolecular architecture of a digold--calix[4]arene complex
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2115
_journal_paper_doi               10.1039/a801586d
_journal_year                    1998
_chemical_formula_sum            'C76 H90 Au2 Cl2 N12 O13 P8'
_chemical_formula_weight         2092.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 124.671(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.230(6)
_cell_length_b                   27.211(4)
_cell_length_c                   21.269(4)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     17721(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP5'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_sigmaI/netI    0.1472
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23002
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.570
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       tablet
_exptl_crystal_F_000             7808
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.858
_refine_ls_goodness_of_fit_obs   1.030
_refine_ls_hydrogen_treatment    'methyls rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         15499
_refine_ls_number_restraints     900
_refine_ls_restrained_S_all      0.908
_refine_ls_restrained_S_obs      0.986
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_obs          0.0489
_refine_ls_shift/esd_max         0.035
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1130
_refine_ls_wR_factor_obs         0.0913
_reflns_number_observed          8571
_reflns_number_total             15517
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            D801586sup1.cif
_cod_data_source_block           lekka
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (124
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (198
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (266 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        17720.8(51)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7028000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au1 Au 0.342326(12) 0.464334(12) 0.16611(2) 0.02775(10) Uani 1 d . .
Cl1 Cl 0.33789(9) 0.54296(8) 0.19686(14) 0.0457(7) Uani 1 d . .
Au2 Au 0.333052(12) 0.476108(12) 0.52304(2) 0.03044(10) Uani 1 d . .
Cl2 Cl 0.32726(9) 0.55542(8) 0.48491(14) 0.0439(7) Uani 1 d . .
P1 P 0.34534(8) 0.38557(8) 0.14444(13) 0.0227(5) Uani 1 d U .
P2 P 0.42777(9) 0.43217(9) 0.3994(2) 0.0399(7) Uani 1 d U .
P3 P 0.34177(8) 0.39642(8) 0.54617(13) 0.0272(6) Uani 1 d U .
P4 P 0.25593(8) 0.39968(8) 0.21764(13) 0.0282(6) Uani 1 d U .
N1 N 0.3013(2) 0.3622(2) 0.0647(4) 0.022(2) Uani 1 d U .
N2 N 0.3435(2) 0.2977(2) 0.0634(4) 0.026(2) Uani 1 d U .
N3 N 0.3841(2) 0.3664(2) 0.1349(4) 0.025(2) Uani 1 d U .
N4 N 0.4773(3) 0.4291(3) 0.4144(5) 0.039(2) Uani 1 d U .
N5 N 0.5166(3) 0.4200(3) 0.5460(5) 0.043(2) Uani 1 d U .
N6 N 0.4471(3) 0.4528(2) 0.4896(5) 0.042(2) Uani 1 d U .
N7 N 0.3859(2) 0.3777(3) 0.6298(4) 0.032(2) Uani 1 d U .
N8 N 0.3518(3) 0.3031(3) 0.6265(4) 0.033(2) Uani 1 d U .
N9 N 0.3031(2) 0.3661(2) 0.5469(4) 0.025(2) Uani 1 d U .
N10 N 0.2556(2) 0.4392(2) 0.2782(4) 0.031(2) Uani 1 d U .
N11 N 0.1943(2) 0.4019(3) 0.2657(4) 0.039(2) Uani 1 d U .
N12 N 0.2006(2) 0.3852(2) 0.1623(5) 0.033(2) Uani 1 d U .
O1 O 0.2693(2) 0.3006(2) -0.0218(3) 0.038(2) Uani 1 d U .
O2 O 0.4156(2) 0.3044(2) 0.1104(4) 0.050(2) Uani 1 d U .
O3 O 0.5485(2) 0.4101(3) 0.4820(5) 0.071(2) Uani 1 d U .
O4 O 0.4942(3) 0.4457(3) 0.6187(4) 0.070(2) Uani 1 d U .
O5 O 0.4245(2) 0.3169(2) 0.7172(4) 0.051(2) Uani 1 d U .
O6 O 0.2786(2) 0.2963(2) 0.5691(4) 0.043(2) Uani 1 d U .
O7 O 0.2377(2) 0.4575(2) 0.3611(4) 0.053(2) Uani 1 d U .
O8 O 0.1395(2) 0.3679(3) 0.1562(4) 0.058(2) Uani 1 d U .
O9 O 0.3506(2) 0.3572(2) 0.2157(3) 0.0223(13) Uani 1 d U .
O10 O 0.4139(2) 0.3747(2) 0.3981(3) 0.0291(14) Uani 1 d U .
O11 O 0.3441(2) 0.3735(2) 0.4787(3) 0.0230(13) Uani 1 d U .
O12 O 0.2798(2) 0.3520(2) 0.2748(3) 0.0262(14) Uani 1 d U .
C1 C 0.2592(3) 0.3864(3) 0.0247(5) 0.035(2) Uani 1 d U .
H1A H 0.2550(7) 0.4054(14) -0.0182(17) 0.042 Uiso 1 calc R .
H1B H 0.2581(6) 0.4085(13) 0.0599(9) 0.042 Uiso 1 calc R .
H1C H 0.2361(3) 0.3617(3) 0.0054(23) 0.042 Uiso 1 calc R .
C2 C 0.3031(3) 0.3185(3) 0.0323(5) 0.028(2) Uani 1 d U .
C3 C 0.3434(3) 0.2465(3) 0.0379(5) 0.047(3) Uani 1 d U .
H3A H 0.3388(18) 0.2475(3) -0.0123(15) 0.056 Uiso 1 calc R .
H3B H 0.3199(11) 0.2277(6) 0.0343(30) 0.056 Uiso 1 calc R .
H3C H 0.3715(7) 0.2309(7) 0.0750(17) 0.056 Uiso 1 calc R .
C4 C 0.3830(3) 0.3215(3) 0.1036(5) 0.031(2) Uani 1 d U .
C5 C 0.4220(3) 0.3976(3) 0.1563(5) 0.041(2) Uani 1 d U .
H5A H 0.4483(4) 0.3843(11) 0.2025(18) 0.057 Uiso 1 calc R .
H5B H 0.4169(8) 0.4311(5) 0.1662(30) 0.057 Uiso 1 calc R .
H5C H 0.4259(11) 0.3979(16) 0.1145(13) 0.057 Uiso 1 calc R .
C6 C 0.4762(4) 0.4372(4) 0.3431(6) 0.072(4) Uani 1 d U .
H6A H 0.4488(11) 0.4534(22) 0.3042(15) 0.101 Uiso 1 calc R .
H6B H 0.4783(23) 0.4055(5) 0.3236(23) 0.101 Uiso 1 calc R .
H6C H 0.5009(13) 0.4580(22) 0.3553(10) 0.101 Uiso 1 calc R .
C7 C 0.5155(3) 0.4189(3) 0.4799(6) 0.041(2) Uani 1 d U .
C8 C 0.5580(3) 0.4020(4) 0.6170(7) 0.077(4) Uani 1 d U .
H8A H 0.5800(8) 0.3963(25) 0.6061(12) 0.108 Uiso 1 calc R .
H8B H 0.5523(6) 0.3712(15) 0.6337(24) 0.108 Uiso 1 calc R .
H8C H 0.5689(13) 0.4267(12) 0.6574(14) 0.108 Uiso 1 calc R .
C9 C 0.4868(3) 0.4405(3) 0.5549(6) 0.040(2) Uani 1 d U .
C10 C 0.4160(4) 0.4777(3) 0.4996(7) 0.071(4) Uani 1 d U .
H10A H 0.3980(15) 0.4533(4) 0.5034(38) 0.086 Uiso 1 calc R .
H10B H 0.3973(14) 0.4992(18) 0.4558(18) 0.086 Uiso 1 calc R .
H10C H 0.4319(4) 0.4974(19) 0.5465(20) 0.086 Uiso 1 calc R .
C11 C 0.4238(3) 0.4100(3) 0.6746(5) 0.041(2) Uani 1 d U .
H11A H 0.4169(6) 0.4425(7) 0.6506(17) 0.058 Uiso 1 calc R .
H11B H 0.4487(6) 0.3961(10) 0.6765(26) 0.058 Uiso 1 calc R .
H11C H 0.4312(11) 0.4130(16) 0.7266(10) 0.058 Uiso 1 calc R .
C12 C 0.3904(4) 0.3314(3) 0.6629(6) 0.036(2) Uani 1 d U .
C13 C 0.3569(3) 0.2511(3) 0.6522(5) 0.046(3) Uani 1 d U .
H13A H 0.3559(19) 0.2495(4) 0.6972(20) 0.065 Uiso 1 calc R .
H13B H 0.3851(9) 0.2384(7) 0.6654(31) 0.065 Uiso 1 calc R .
H13C H 0.3332(11) 0.2312(5) 0.6110(13) 0.065 Uiso 1 calc R .
C14 C 0.3087(4) 0.3201(3) 0.5804(5) 0.036(2) Uani 1 d U .
C15 C 0.2592(3) 0.3873(3) 0.5085(5) 0.038(2) Uani 1 d U .
H15A H 0.2569(6) 0.4161(12) 0.4788(24) 0.053 Uiso 1 calc R .
H15B H 0.2539(7) 0.3972(17) 0.5469(5) 0.053 Uiso 1 calc R .
H15C H 0.2374(3) 0.3628(7) 0.4743(22) 0.053 Uiso 1 calc R .
C16 C 0.2906(3) 0.4746(4) 0.3186(6) 0.056(3) Uani 1 d U .
H16A H 0.2999(14) 0.4850(17) 0.2859(14) 0.079 Uiso 1 calc R .
H16B H 0.3153(8) 0.4595(8) 0.3653(18) 0.079 Uiso 1 calc R .
H16C H 0.2803(7) 0.5032(10) 0.3321(31) 0.079 Uiso 1 calc R .
C17 C 0.2301(3) 0.4353(3) 0.3057(6) 0.036(2) Uani 1 d U .
C18 C 0.1675(3) 0.3967(5) 0.2948(6) 0.077(4) Uani 1 d U .
H18A H 0.1787(15) 0.4183(20) 0.3392(26) 0.107 Uiso 1 calc R .
H18B H 0.1684(19) 0.3625(7) 0.3102(39) 0.107 Uiso 1 calc R .
H18C H 0.1373(6) 0.4058(26) 0.2549(15) 0.107 Uiso 1 calc R .
C19 C 0.1763(3) 0.3837(3) 0.1932(6) 0.041(2) Uani 1 d U .
C20 C 0.1809(3) 0.3720(3) 0.0911(5) 0.035(2) Uani 1 d U .
H20A H 0.1980(8) 0.3830(15) 0.0718(9) 0.042 Uiso 1 calc R .
H20B H 0.1518(6) 0.3871(14) 0.0606(7) 0.042 Uiso 1 calc R .
H20C H 0.1780(14) 0.3362(3) 0.0872(6) 0.042 Uiso 1 calc R .
C31 C 0.3553(3) 0.3056(3) 0.2237(4) 0.022(2) Uani 1 d U .
C32 C 0.3178(3) 0.2755(3) 0.1893(5) 0.023(2) Uani 1 d U .
C33 C 0.3245(3) 0.2253(3) 0.1950(5) 0.027(2) Uani 1 d U .
H33 H 0.2998(3) 0.2043(3) 0.1717(5) 0.032 Uiso 1 calc R .
C34 C 0.3667(3) 0.2033(3) 0.2339(5) 0.027(2) Uani 1 d U .
C35 C 0.4009(3) 0.2348(3) 0.2697(5) 0.027(2) Uani 1 d U .
H35 H 0.4295(3) 0.2212(3) 0.2991(5) 0.032 Uiso 1 calc R .
C36 C 0.3970(3) 0.2864(3) 0.2662(4) 0.021(2) Uani 1 d U .
C37 C 0.4378(3) 0.3191(3) 0.3129(5) 0.029(2) Uani 1 d U .
H37A H 0.4590(3) 0.3105(3) 0.3007(5) 0.035 Uiso 1 calc R .
H37B H 0.4295(3) 0.3540(3) 0.2993(5) 0.035 Uiso 1 calc R .
C38 C 0.3715(3) 0.1476(3) 0.2333(6) 0.042(2) Uani 1 d U .
C39 C 0.3343(3) 0.1203(3) 0.2290(7) 0.063(3) Uani 1 d U .
H39A H 0.3341(12) 0.1288(18) 0.2735(18) 0.076 Uiso 1 calc R .
H39B H 0.3386(11) 0.0848(3) 0.2284(36) 0.076 Uiso 1 calc R .
H39C H 0.3064(4) 0.1299(17) 0.1822(18) 0.076 Uiso 1 calc R .
C40 C 0.4148(3) 0.1302(3) 0.3037(6) 0.063(3) Uani 1 d U .
H40A H 0.4165(9) 0.1396(19) 0.3498(7) 0.075 Uiso 1 calc R .
H40B H 0.4389(3) 0.1454(17) 0.3045(19) 0.075 Uiso 1 calc R .
H40C H 0.4168(9) 0.0944(4) 0.3020(18) 0.075 Uiso 1 calc R .
C41 C 0.3691(4) 0.1350(3) 0.1619(7) 0.067(3) Uani 1 d U .
H41A H 0.3412(4) 0.1464(3) 0.1169(7) 0.080 Uiso 1 calc R .
H41B H 0.3714(4) 0.0994(3) 0.1589(7) 0.080 Uiso 1 calc R .
H41C H 0.3931(4) 0.1512(3) 0.1635(7) 0.080 Uiso 1 calc R .
C42 C 0.4438(3) 0.3356(3) 0.4361(5) 0.023(2) Uani 1 d U .
C43 C 0.4587(3) 0.3117(3) 0.3981(5) 0.028(2) Uani 1 d U .
C44 C 0.4917(3) 0.2763(3) 0.4383(5) 0.027(2) Uani 1 d U .
H44 H 0.5028(3) 0.2602(3) 0.4130(5) 0.033 Uiso 1 calc R .
C45 C 0.5084(3) 0.2643(3) 0.5126(5) 0.028(2) Uani 1 d U .
C46 C 0.4903(3) 0.2876(3) 0.5462(5) 0.027(2) Uani 1 d U .
H46 H 0.5012(3) 0.2794(3) 0.5975(5) 0.032 Uiso 1 calc R .
C47 C 0.4574(3) 0.3221(3) 0.5094(5) 0.023(2) Uani 1 d U .
C48 C 0.4331(3) 0.3383(3) 0.5438(5) 0.026(2) Uani 1 d U .
H48A H 0.4530(3) 0.3373(3) 0.6002(5) 0.032 Uiso 1 calc R .
H48B H 0.4228(3) 0.3726(3) 0.5282(5) 0.032 Uiso 1 calc R .
C49 C 0.5449(3) 0.2259(3) 0.5545(5) 0.039(2) Uani 1 d U .
C50 C 0.5827(4) 0.2407(5) 0.5490(8) 0.102(5) Uani 1 d U .
H50A H 0.5939(4) 0.2730(5) 0.5729(8) 0.122 Uiso 1 calc R .
H50B H 0.5724(4) 0.2423(5) 0.4952(8) 0.122 Uiso 1 calc R .
H50C H 0.6062(4) 0.2163(5) 0.5756(8) 0.122 Uiso 1 calc R .
C51 C 0.5647(4) 0.2219(5) 0.6382(6) 0.102(5) Uani 1 d U .
H51A H 0.5764(4) 0.2539(5) 0.6626(6) 0.123 Uiso 1 calc R .
H51B H 0.5883(4) 0.1976(5) 0.6610(6) 0.123 Uiso 1 calc R .
H51C H 0.5423(4) 0.2114(5) 0.6460(6) 0.123 Uiso 1 calc R .
C52 C 0.5274(4) 0.1769(4) 0.5184(7) 0.081(4) Uani 1 d U .
H52A H 0.5144(4) 0.1792(4) 0.4634(7) 0.097 Uiso 1 calc R .
H52B H 0.5051(4) 0.1666(4) 0.5264(7) 0.097 Uiso 1 calc R .
H52C H 0.5512(4) 0.1529(4) 0.5415(7) 0.097 Uiso 1 calc R .
C53 C 0.3518(3) 0.3220(3) 0.4791(5) 0.022(2) Uani 1 d U .
C54 C 0.3945(3) 0.3051(3) 0.5173(5) 0.025(2) Uani 1 d U .
C55 C 0.4007(3) 0.2540(3) 0.5251(5) 0.030(2) Uani 1 d U .
H55 H 0.4296(3) 0.2414(3) 0.5514(5) 0.037 Uiso 1 calc R .
C56 C 0.3668(3) 0.2216(3) 0.4963(5) 0.030(2) Uani 1 d U .
C57 C 0.3244(3) 0.2404(3) 0.4525(5) 0.025(2) Uani 1 d U .
H57 H 0.3005(3) 0.2180(3) 0.4293(5) 0.031 Uiso 1 calc R .
C58 C 0.3157(3) 0.2907(3) 0.4414(5) 0.023(2) Uani 1 d U .
C59 C 0.2687(3) 0.3078(3) 0.3852(5) 0.027(2) Uani 1 d U .
H59A H 0.2677(3) 0.3441(3) 0.3816(5) 0.032 Uiso 1 calc R 2
H59B H 0.2505(3) 0.2972(3) 0.4030(5) 0.032 Uiso 1 calc R 2
C60 C 0.3740(3) 0.1661(3) 0.5036(6) 0.046(3) Uani 1 d DU .
C61 C 0.4203(5) 0.1520(5) 0.5482(15) 0.105(9) Uani 0.66(2) d PDU 1
H61A H 0.4348(5) 0.1684(5) 0.5273(15) 0.127 Uiso 0.66(2) calc PR 1
H61B H 0.4227(5) 0.1163(5) 0.5456(15) 0.127 Uiso 0.66(2) calc PR 1
H61C H 0.4343(5) 0.1619(5) 0.6016(15) 0.127 Uiso 0.66(2) calc PR 1
C62 C 0.3548(8) 0.1455(5) 0.4240(10) 0.092(7) Uani 0.66(2) d PDU 1
H62A H 0.3238(8) 0.1539(5) 0.3906(10) 0.110 Uiso 0.66(2) calc PR 1
H62B H 0.3582(8) 0.1097(5) 0.4270(10) 0.110 Uiso 0.66(2) calc PR 1
H62C H 0.3703(8) 0.1596(5) 0.4032(10) 0.110 Uiso 0.66(2) calc PR 1
C63 C 0.3517(7) 0.1426(5) 0.5344(14) 0.072(6) Uani 0.66(2) d PDU 1
H63A H 0.3207(7) 0.1517(5) 0.5033(14) 0.087 Uiso 0.66(2) calc PR 1
H63B H 0.3650(7) 0.1534(5) 0.5872(14) 0.087 Uiso 0.66(2) calc PR 1
H63C H 0.3544(7) 0.1068(5) 0.5334(14) 0.087 Uiso 0.66(2) calc PR 1
C61' C 0.4041(12) 0.1569(13) 0.5918(13) 0.081(12) Uiso 0.34(2) d PDU 2
H61D H 0.4309(12) 0.1763(13) 0.6141(13) 0.097 Uiso 0.34(2) calc PR 2
H61E H 0.4115(12) 0.1219(13) 0.6016(13) 0.097 Uiso 0.34(2) calc PR 2
H61F H 0.3888(12) 0.1668(13) 0.6149(13) 0.097 Uiso 0.34(2) calc PR 2
C62' C 0.3995(12) 0.1511(13) 0.4755(22) 0.073(12) Uiso 0.34(2) d PDU 2
H62D H 0.4251(12) 0.1725(13) 0.4969(22) 0.088 Uiso 0.34(2) calc PR 2
H62E H 0.3817(12) 0.1534(13) 0.4196(22) 0.088 Uiso 0.34(2) calc PR 2
H62F H 0.4092(12) 0.1170(13) 0.4908(22) 0.088 Uiso 0.34(2) calc PR 2
C63' C 0.3358(9) 0.1369(14) 0.4784(23) 0.091(14) Uiso 0.34(2) d PDU 2
H63D H 0.3204(9) 0.1505(14) 0.4996(23) 0.109 Uiso 0.34(2) calc PR 2
H63E H 0.3445(9) 0.1030(14) 0.4961(23) 0.109 Uiso 0.34(2) calc PR 2
H63F H 0.3163(9) 0.1374(14) 0.4225(23) 0.109 Uiso 0.34(2) calc PR 2
C64 C 0.2608(3) 0.3049(3) 0.2582(5) 0.023(2) Uani 1 d U 2
C65 C 0.2516(3) 0.2852(3) 0.3074(5) 0.022(2) Uani 1 d U 2
C66 C 0.2292(3) 0.2400(3) 0.2879(5) 0.025(2) Uani 1 d U 2
H66 H 0.2213(3) 0.2269(3) 0.3198(5) 0.030 Uiso 1 calc R 2
C67 C 0.2184(3) 0.2141(3) 0.2225(5) 0.024(2) Uani 1 d U 2
C68 C 0.2318(3) 0.2341(3) 0.1791(4) 0.020(2) Uani 1 d U 2
H68 H 0.2258(3) 0.2166(3) 0.1355(4) 0.024 Uiso 1 calc R 2
C69 C 0.2535(3) 0.2783(3) 0.1965(4) 0.019(2) Uani 1 d U 2
C70 C 0.2721(3) 0.2949(3) 0.1520(5) 0.023(2) Uani 1 d U 2
H70A H 0.2534(3) 0.2827(3) 0.0988(5) 0.028 Uiso 1 calc R 2
H70B H 0.2725(3) 0.3313(3) 0.1505(5) 0.028 Uiso 1 calc R 2
C71 C 0.1953(3) 0.1641(3) 0.2032(5) 0.034(2) Uani 1 d U 2
C72 C 0.1701(4) 0.1526(4) 0.1198(6) 0.079(4) Uani 1 d U 2
H72A H 0.1904(4) 0.1448(24) 0.1058(10) 0.095 Uiso 1 calc R 2
H72B H 0.1524(17) 0.1811(10) 0.0904(6) 0.095 Uiso 1 calc R 2
H72C H 0.1510(17) 0.1244(16) 0.1086(9) 0.095 Uiso 1 calc R 2
C73 C 0.1643(3) 0.1610(3) 0.2279(5) 0.046(3) Uani 1 d U 2
H73A H 0.1811(3) 0.1614(20) 0.2839(5) 0.055 Uiso 1 calc R 2
H73B H 0.1474(13) 0.1304(10) 0.2086(26) 0.055 Uiso 1 calc R 2
H73C H 0.1443(11) 0.1891(11) 0.2073(25) 0.055 Uiso 1 calc R 2
C74 C 0.2309(4) 0.1248(3) 0.2459(9) 0.104(5) Uani 1 d U 2
H74A H 0.2480(4) 0.1314(3) 0.3009(9) 0.125 Uiso 1 calc R 2
H74B H 0.2501(4) 0.1254(3) 0.2282(9) 0.125 Uiso 1 calc R 2
H74C H 0.2172(4) 0.0923(3) 0.2357(9) 0.125 Uiso 1 calc R 2
O1W O 0.5000 0.4970(5) 0.7500 0.119(5) Uani 1 d S 2
O2W O 0.5000 0.2575(8) 0.7500 0.227(10) Uiso 1 d S 2
C96 C 0.5000 0.2187(8) 0.2500 0.102(8) Uani 1 d SU 2
H96 H 0.5000 0.2536(8) 0.2500 0.122 Uiso 1 calc SR 2
C97 C 0.4744(6) 0.1975(7) 0.1847(11) 0.117(6) Uani 1 d U 2
H97 H 0.4561(6) 0.2164(7) 0.1397(11) 0.141 Uiso 1 calc R 2
C98 C 0.4740(6) 0.1519(8) 0.1814(12) 0.124(6) Uani 1 d U 2
C95 C 0.4582(11) 0.1073(13) 0.1378(21) 0.320(15) Uiso 1 d U 2
C99 C 0.5000 0.1227(8) 0.2500 0.114(8) Uani 1 d SU 2
H99 H 0.5000 0.0878(8) 0.2500 0.136 Uiso 1 calc SR 2
C101 C 0.1607(4) 0.5044(3) 0.0689(5) 0.113(5) Uiso 1 d GU 2
C102 C 0.1272(3) 0.4974(3) -0.0077(6) 0.096(4) Uiso 1 d GU 2
H102 H 0.0979(3) 0.4945(5) -0.0228(9) 0.115 Uiso 1 calc R 2
C103 C 0.1367(3) 0.4945(3) -0.0621(4) 0.116(5) Uiso 1 d GU 2
H103 H 0.1138(4) 0.4896(5) -0.1144(5) 0.139 Uiso 1 calc R 2
C104 C 0.1796(4) 0.4986(3) -0.0400(5) 0.111(5) Uiso 1 d GU 2
H104 H 0.1860(5) 0.4966(5) -0.0772(7) 0.133 Uiso 1 calc R 2
C105 C 0.2131(3) 0.5057(3) 0.0366(6) 0.103(5) Uiso 1 d GU 2
H105 H 0.2424(3) 0.5085(5) 0.0517(9) 0.124 Uiso 1 calc R 2
C106 C 0.2036(3) 0.5086(3) 0.0910(4) 0.104(5) Uiso 1 d GU 2
H106 H 0.2265(4) 0.5134(5) 0.1433(5) 0.125 Uiso 1 calc R 2
C107 C 0.1437(7) 0.5059(8) 0.1182(13) 0.196(9) Uiso 1 d U 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 174.40(8) . . y
P1 Au1 Au2 106.04(6) . 6_565 y
Cl1 Au1 Au2 79.37(6) . 6_565 y
P3 Au2 Cl2 170.12(8) . . y
P3 Au2 Au1 110.69(6) . 6_566 y
Cl2 Au2 Au1 78.51(6) . 6_566 y
O9 P1 N3 108.6(3) . . y
O9 P1 N1 107.2(3) . . y
N3 P1 N1 100.2(3) . . y
O9 P1 Au1 105.2(2) . . y
N3 P1 Au1 118.9(2) . . y
N1 P1 Au1 116.3(2) . . y
O10 P2 N4 104.8(3) . . y
O10 P2 N6 105.0(3) . . y
N4 P2 N6 95.0(4) . . y
O11 P3 N9 107.5(3) . . y
O11 P3 N7 108.1(3) . . y
N9 P3 N7 99.8(4) . . y
O11 P3 Au2 104.9(2) . . y
N9 P3 Au2 118.1(3) . . y
N7 P3 Au2 117.9(3) . . y
O12 P4 N10 100.1(3) . . y
O12 P4 N12 104.8(3) . . y
N10 P4 N12 98.1(4) . . y
C2 N1 C1 116.0(7) . . y
C2 N1 P1 121.9(6) . . y
C1 N1 P1 122.1(5) . . y
C4 N2 C2 126.7(7) . . y
C4 N2 C3 116.4(7) . . y
C2 N2 C3 115.7(7) . . y
C4 N3 C5 114.8(7) . . y
C4 N3 P1 123.3(6) . . y
C5 N3 P1 121.9(5) . . y
C7 N4 C6 118.8(9) . . y
C7 N4 P2 127.5(7) . . y
C6 N4 P2 113.7(7) . . y
C9 N5 C7 127.0(9) . . y
C9 N5 C8 116.8(9) . . y
C7 N5 C8 115.8(9) . . y
C9 N6 C10 116.9(9) . . y
C9 N6 P2 125.1(6) . . y
C10 N6 P2 117.0(7) . . y
C12 N7 C11 114.6(8) . . y
C12 N7 P3 124.8(7) . . y
C11 N7 P3 120.6(6) . . y
C14 N8 C12 127.5(8) . . y
C14 N8 C13 115.3(8) . . y
C12 N8 C13 116.0(8) . . y
C14 N9 C15 115.5(7) . . y
C14 N9 P3 124.8(7) . . y
C15 N9 P3 119.7(6) . . y
C17 N10 C16 113.9(8) . . y
C17 N10 P4 125.7(6) . . y
C16 N10 P4 119.0(6) . . y
C19 N11 C17 126.0(8) . . y
C19 N11 C18 115.5(8) . . y
C17 N11 C18 116.4(8) . . y
C20 N12 C19 117.1(8) . . y
C20 N12 P4 121.0(6) . . y
C19 N12 P4 121.7(7) . . y
C31 O9 P1 121.8(5) . . y
C42 O10 P2 124.7(5) . . y
C53 O11 P3 119.1(5) . . y
C64 O12 P4 123.2(5) . . y
O1 C2 N2 123.1(8) . . y
O1 C2 N1 119.4(8) . . y
N2 C2 N1 117.5(8) . . y
O2 C4 N2 122.2(8) . . y
O2 C4 N3 121.4(9) . . y
N2 C4 N3 116.4(8) . . y
O3 C7 N4 121.9(10) . . y
O3 C7 N5 121.2(10) . . y
N4 C7 N5 117.0(9) . . y
O4 C9 N5 121.1(11) . . y
O4 C9 N6 121.6(10) . . y
N5 C9 N6 117.2(9) . . y
O5 C12 N7 122.5(9) . . y
O5 C12 N8 122.8(9) . . y
N7 C12 N8 114.8(9) . . y
O6 C14 N9 122.3(10) . . y
O6 C14 N8 122.1(9) . . y
N9 C14 N8 115.6(8) . . y
O7 C17 N10 122.9(9) . . y
O7 C17 N11 121.3(9) . . y
N10 C17 N11 115.7(8) . . y
O8 C19 N11 120.3(10) . . y
O8 C19 N12 120.4(10) . . y
N11 C19 N12 119.2(9) . . y
C36 C31 C32 122.2(7) . . y
C36 C31 O9 118.2(7) . . y
C32 C31 O9 119.6(7) . . y
C33 C32 C31 116.8(8) . . y
C33 C32 C70 119.1(7) . . y
C31 C32 C70 124.0(7) . . y
C32 C33 C34 123.4(8) . . y
C35 C34 C33 115.8(7) . . y
C35 C34 C38 123.7(8) . . y
C33 C34 C38 120.5(8) . . y
C34 C35 C36 124.3(8) . . y
C31 C36 C35 117.1(8) . . y
C31 C36 C37 122.3(7) . . y
C35 C36 C37 120.4(8) . . y
C43 C37 C36 109.8(6) . . y
C41 C38 C40 110.1(9) . . y
C41 C38 C34 107.1(8) . . y
C40 C38 C34 111.4(8) . . y
C41 C38 C39 107.2(9) . . y
C40 C38 C39 109.0(8) . . y
C34 C38 C39 112.0(8) . . y
C43 C42 C47 121.5(8) . . y
C43 C42 O10 118.0(7) . . y
C47 C42 O10 120.6(7) . . y
C42 C43 C44 118.2(8) . . y
C42 C43 C37 122.1(8) . . y
C44 C43 C37 119.5(8) . . y
C45 C44 C43 122.1(8) . . y
C44 C45 C46 117.0(8) . . y
C44 C45 C49 120.2(8) . . y
C46 C45 C49 122.8(8) . . y
C47 C46 C45 123.6(8) . . y
C46 C47 C42 117.3(8) . . y
C46 C47 C48 120.3(8) . . y
C42 C47 C48 121.8(7) . . y
C54 C48 C47 110.4(6) . . y
C52 C49 C51 108.8(10) . . y
C52 C49 C50 110.4(9) . . y
C51 C49 C50 105.0(10) . . y
C52 C49 C45 109.0(8) . . y
C51 C49 C45 114.5(8) . . y
C50 C49 C45 109.1(8) . . y
C54 C53 C58 122.9(7) . . y
C54 C53 O11 119.1(7) . . y
C58 C53 O11 118.0(7) . . y
C53 C54 C55 117.0(8) . . y
C53 C54 C48 123.4(7) . . y
C55 C54 C48 119.5(8) . . y
C56 C55 C54 122.5(9) . . y
C55 C56 C57 118.1(8) . . y
C55 C56 C60 121.8(9) . . y
C57 C56 C60 119.7(8) . . y
C56 C57 C58 122.5(8) . . y
C57 C58 C53 116.4(8) . . y
C57 C58 C59 119.0(7) . . y
C53 C58 C59 124.4(7) . . y
C58 C59 C65 108.2(6) . . y
C63' C60 C62' 115.8(20) . . y
C61 C60 C63 110.6(13) . . y
C61 C60 C62 104.9(14) . . y
C63 C60 C62 108.1(13) . . y
C63' C60 C56 115.4(18) . . y
C62' C60 C56 111.0(16) . . y
C61 C60 C56 113.4(9) . . y
C63 C60 C56 111.4(9) . . y
C62 C60 C56 108.0(9) . . y
C63' C60 C61' 103.9(18) . . y
C62' C60 C61' 105.1(18) . . y
C56 C60 C61' 104.1(15) . . y
C65 C64 C69 121.0(7) . . y
C65 C64 O12 118.0(7) . . y
C69 C64 O12 120.9(7) . . y
C64 C65 C66 118.4(7) . . y
C64 C65 C59 122.3(7) . . y
C66 C65 C59 118.9(7) . . y
C67 C66 C65 121.3(7) . . y
C68 C67 C66 117.1(7) . . y
C68 C67 C71 122.0(7) . . y
C66 C67 C71 120.8(7) . . y
C69 C68 C67 122.8(7) . . y
C68 C69 C64 118.9(7) . . y
C68 C69 C70 119.7(7) . . y
C64 C69 C70 121.2(7) . . y
C32 C70 C69 110.3(6) . . y
C72 C71 C73 108.1(8) . . y
C72 C71 C74 107.7(9) . . y
C73 C71 C74 109.0(9) . . y
C72 C71 C67 112.4(8) . . y
C73 C71 C67 112.1(7) . . y
C74 C71 C67 107.3(8) . . y
C97 C96 C97 126.8(28) . 2_655 y
C98 C97 C96 119.0(24) . . y
C97 C98 C99 120.8(22) . . y
C97 C98 C95 150.3(29) . . y
C99 C98 C95 88.9(20) . . y
C98 C95 C99 45.8(15) . . y
C98 C99 C98 113.3(23) . 2_655 y
C98 C99 C95 45.4(11) . . y
C98 C99 C95 158.7(22) 2_655 . y
C98 C99 C95 158.6(22) . 2_655 y
C98 C99 C95 45.4(11) 2_655 2_655 y
C95 C99 C95 156.0(25) . 2_655 y
C102 C101 C106 120.0 . . y
C102 C101 C107 111.6(11) . . y
C106 C101 C107 128.4(11) . . y
C103 C102 C101 120.0 . . y
C102 C103 C104 120.0 . . y
C105 C104 C103 120.0 . . y
C106 C105 C104 120.0 . . y
C105 C106 C101 120.0 . . y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.209(2) . y
Au1 Cl1 2.270(2) . y
Au1 Au2 3.2879(7) 6_565 y
Au2 P3 2.206(2) . y
Au2 Cl2 2.272(2) . y
Au2 Au1 3.2879(7) 6_566 y
P1 O9 1.612(5) . y
P1 N3 1.653(7) . y
P1 N1 1.676(7) . y
P2 O10 1.643(5) . y
P2 N4 1.686(8) . y
P2 N6 1.716(8) . y
P3 O11 1.613(5) . y
P3 N9 1.667(7) . y
P3 N7 1.672(8) . y
P4 O12 1.651(6) . y
P4 N10 1.683(7) . y
P4 N12 1.740(8) . y
N1 C2 1.394(10) . y
N1 C1 1.447(9) . y
N2 C4 1.371(11) . y
N2 C2 1.374(10) . y
N2 C3 1.494(9) . y
N3 C4 1.382(10) . y
N3 C5 1.476(10) . y
N4 C7 1.336(12) . y
N4 C6 1.511(11) . y
N5 C9 1.349(11) . y
N5 C7 1.383(12) . y
N5 C8 1.500(12) . y
N6 C9 1.375(12) . y
N6 C10 1.456(10) . y
N7 C12 1.406(11) . y
N7 C11 1.464(10) . y
N8 C14 1.400(11) . y
N8 C12 1.411(11) . y
N8 C13 1.490(10) . y
N9 C14 1.395(10) . y
N9 C15 1.469(10) . y
N10 C17 1.373(11) . y
N10 C16 1.446(10) . y
N11 C19 1.378(11) . y
N11 C17 1.428(11) . y
N11 C18 1.450(11) . y
N12 C20 1.303(11) . y
N12 C19 1.386(11) . y
O1 C2 1.225(10) . y
O2 C4 1.227(10) . y
O3 C7 1.228(10) . y
O4 C9 1.231(10) . y
O5 C12 1.196(11) . y
O6 C14 1.196(10) . y
O7 C17 1.207(10) . y
O8 C19 1.206(10) . y
O9 C31 1.414(8) . y
O10 C42 1.413(9) . y
O11 C53 1.429(8) . y
O12 C64 1.407(8) . y
C31 C36 1.378(11) . y
C31 C32 1.411(11) . y
C32 C33 1.383(10) . y
C32 C70 1.505(11) . y
C33 C34 1.423(11) . y
C34 C35 1.353(11) . y
C34 C38 1.529(11) . y
C35 C36 1.410(10) . y
C36 C37 1.541(11) . y
C37 C43 1.525(11) . y
C38 C41 1.509(13) . y
C38 C40 1.521(13) . y
C38 C39 1.526(12) . y
C42 C43 1.378(11) . y
C42 C47 1.385(11) . y
C43 C44 1.403(11) . y
C44 C45 1.368(11) . y
C45 C46 1.383(11) . y
C45 C49 1.536(11) . y
C46 C47 1.380(11) . y
C47 C48 1.518(10) . y
C48 C54 1.507(11) . y
C49 C52 1.491(13) . y
C49 C51 1.496(13) . y
C49 C50 1.530(13) . y
C53 C54 1.389(11) . y
C53 C58 1.397(11) . y
C54 C55 1.405(10) . y
C55 C56 1.367(11) . y
C56 C57 1.395(11) . y
C56 C60 1.527(11) . y
C57 C58 1.396(10) . y
C58 C59 1.524(11) . y
C59 C65 1.524(10) . y
C60 C63' 1.44(2) . y
C60 C62' 1.44(2) . y
C60 C61 1.47(2) . y
C60 C63 1.467(15) . y
C60 C62 1.52(2) . y
C60 C61' 1.56(2) . y
C64 C65 1.382(10) . y
C64 C69 1.382(10) . y
C65 C66 1.409(10) . y
C66 C67 1.400(11) . y
C67 C68 1.385(10) . y
C67 C71 1.535(10) . y
C68 C69 1.376(10) . y
C69 C70 1.528(10) . y
C71 C72 1.493(13) . y
C71 C73 1.521(11) . y
C71 C74 1.534(13) . y
C96 C97 1.29(2) . y
C96 C97 1.29(2) 2_655 y
C97 C98 1.24(2) . y
C98 C99 1.45(2) . y
C98 C95 1.44(3) . y
C95 C99 2.02(4) . y
C99 C98 1.45(2) 2_655 y
C99 C95 2.02(4) 2_655 y
C101 C102 1.39 . y
C101 C106 1.39 . y
C101 C107 1.50(2) . y
C102 C103 1.39 . y
C103 C104 1.39 . y
C104 C105 1.39 . y
C105 C106 1.39 . y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Au1 P1 O9 -16.1(11) . . y
Au2 Au1 P1 O9 179.2(2) 6_565 . y
Cl1 Au1 P1 N3 -137.8(10) . . y
Au2 Au1 P1 N3 57.5(3) 6_565 . y
Cl1 Au1 P1 N1 102.3(10) . . y
Au2 Au1 P1 N1 -62.4(3) 6_565 . y
Cl2 Au2 P3 O11 -13.2(7) . . y
Au1 Au2 P3 O11 -171.2(2) 6_566 . y
Cl2 Au2 P3 N9 -132.8(6) . . y
Au1 Au2 P3 N9 69.1(3) 6_566 . y
Cl2 Au2 P3 N7 107.1(6) . . y
Au1 Au2 P3 N7 -50.9(3) 6_566 . y
O9 P1 N1 C2 -82.0(6) . . y
N3 P1 N1 C2 31.2(6) . . y
Au1 P1 N1 C2 160.7(5) . . y
O9 P1 N1 C1 98.9(6) . . y
N3 P1 N1 C1 -147.9(6) . . y
Au1 P1 N1 C1 -18.4(7) . . y
O9 P1 N3 C4 76.0(7) . . y
N1 P1 N3 C4 -36.1(7) . . y
Au1 P1 N3 C4 -163.9(6) . . y
O9 P1 N3 C5 -106.8(6) . . y
N1 P1 N3 C5 141.1(6) . . y
Au1 P1 N3 C5 13.2(7) . . y
O10 P2 N4 C7 -75.0(8) . . y
N6 P2 N4 C7 31.9(8) . . y
O10 P2 N4 C6 102.5(6) . . y
N6 P2 N4 C6 -150.6(6) . . y
O10 P2 N6 C9 74.1(8) . . y
N4 P2 N6 C9 -32.7(8) . . y
O10 P2 N6 C10 -94.0(7) . . y
N4 P2 N6 C10 159.2(7) . . y
O11 P3 N7 C12 -80.5(7) . . y
N9 P3 N7 C12 31.7(7) . . y
Au2 P3 N7 C12 160.9(6) . . y
O11 P3 N7 C11 99.4(6) . . y
N9 P3 N7 C11 -148.4(6) . . y
Au2 P3 N7 C11 -19.2(7) . . y
O11 P3 N9 C14 80.4(7) . . y
N7 P3 N9 C14 -32.3(7) . . y
Au2 P3 N9 C14 -161.3(6) . . y
O11 P3 N9 C15 -98.0(6) . . y
N7 P3 N9 C15 149.3(6) . . y
Au2 P3 N9 C15 20.3(7) . . y
O12 P4 N10 C17 -70.8(8) . . y
N12 P4 N10 C17 35.9(8) . . y
O12 P4 N10 C16 95.0(7) . . y
N12 P4 N10 C16 -158.4(7) . . y
O12 P4 N12 C20 -105.4(7) . . y
N10 P4 N12 C20 151.9(7) . . y
O12 P4 N12 C19 69.9(7) . . y
N10 P4 N12 C19 -32.8(7) . . y
N3 P1 O9 C31 -49.3(7) . . y
N1 P1 O9 C31 58.1(6) . . y
Au1 P1 O9 C31 -177.5(5) . . y
N4 P2 O10 C42 26.5(7) . . y
N6 P2 O10 C42 -72.9(7) . . y
N9 P3 O11 C53 -56.4(6) . . y
N7 P3 O11 C53 50.5(6) . . y
Au2 P3 O11 C53 177.1(5) . . y
N10 P4 O12 C64 123.6(6) . . y
N12 P4 O12 C64 22.3(7) . . y
C4 N2 C2 O1 155.7(8) . . y
C3 N2 C2 O1 -11.7(12) . . y
C4 N2 C2 N1 -24.3(12) . . y
C3 N2 C2 N1 168.3(7) . . y
C1 N1 C2 O1 -7.6(11) . . y
P1 N1 C2 O1 173.3(6) . . y
C1 N1 C2 N2 172.4(7) . . y
P1 N1 C2 N2 -6.7(10) . . y
C2 N2 C4 O2 -158.5(8) . . y
C3 N2 C4 O2 8.7(12) . . y
C2 N2 C4 N3 20.1(12) . . y
C3 N2 C4 N3 -172.6(7) . . y
C5 N3 C4 O2 16.7(12) . . y
P1 N3 C4 O2 -165.9(7) . . y
C5 N3 C4 N2 -161.9(7) . . y
P1 N3 C4 N2 15.4(10) . . y
C6 N4 C7 O3 -8.9(13) . . y
P2 N4 C7 O3 168.4(7) . . y
C6 N4 C7 N5 169.3(8) . . y
P2 N4 C7 N5 -13.4(12) . . y
C9 N5 C7 O3 162.3(9) . . y
C8 N5 C7 O3 -9.6(13) . . y
C9 N5 C7 N4 -15.9(14) . . y
C8 N5 C7 N4 172.2(8) . . y
C7 N5 C9 O4 -169.2(9) . . y
C8 N5 C9 O4 2.6(13) . . y
C7 N5 C9 N6 14.3(14) . . y
C8 N5 C9 N6 -173.8(8) . . y
C10 N6 C9 O4 7.2(13) . . y
P2 N6 C9 O4 -160.9(7) . . y
C10 N6 C9 N5 -176.3(8) . . y
P2 N6 C9 N5 15.6(12) . . y
C11 N7 C12 O5 -10.4(12) . . y
P3 N7 C12 O5 169.5(7) . . y
C11 N7 C12 N8 170.4(7) . . y
P3 N7 C12 N8 -9.7(11) . . y
C14 N8 C12 O5 158.1(9) . . y
C13 N8 C12 O5 -8.6(13) . . y
C14 N8 C12 N7 -22.8(12) . . y
C13 N8 C12 N7 170.6(7) . . y
C15 N9 C14 O6 10.9(12) . . y
P3 N9 C14 O6 -167.6(7) . . y
C15 N9 C14 N8 -170.9(7) . . y
P3 N9 C14 N8 10.6(10) . . y
C12 N8 C14 O6 -159.4(8) . . y
C13 N8 C14 O6 7.4(12) . . y
C12 N8 C14 N9 22.4(12) . . y
C13 N8 C14 N9 -170.8(7) . . y
C16 N10 C17 O7 -3.6(13) . . y
P4 N10 C17 O7 162.8(7) . . y
C16 N10 C17 N11 178.1(7) . . y
P4 N10 C17 N11 -15.6(11) . . y
C19 N11 C17 O7 163.6(9) . . y
C18 N11 C17 O7 0.7(13) . . y
C19 N11 C17 N10 -18.0(13) . . y
C18 N11 C17 N10 179.0(8) . . y
C17 N11 C19 O8 -158.2(9) . . y
C18 N11 C19 O8 4.9(14) . . y
C17 N11 C19 N12 19.7(14) . . y
C18 N11 C19 N12 -177.2(9) . . y
C20 N12 C19 O8 4.4(13) . . y
P4 N12 C19 O8 -171.1(7) . . y
C20 N12 C19 N11 -173.5(8) . . y
P4 N12 C19 N11 11.0(12) . . y
P1 O9 C31 C36 93.0(8) . . y
P1 O9 C31 C32 -88.1(8) . . y
C36 C31 C32 C33 -5.1(12) . . y
O9 C31 C32 C33 176.0(7) . . y
C36 C31 C32 C70 170.9(7) . . y
O9 C31 C32 C70 -8.0(12) . . y
C31 C32 C33 C34 0.8(12) . . y
C70 C32 C33 C34 -175.4(7) . . y
C32 C33 C34 C35 3.6(12) . . y
C32 C33 C34 C38 -175.8(8) . . y
C33 C34 C35 C36 -4.2(13) . . y
C38 C34 C35 C36 175.2(8) . . y
C32 C31 C36 C35 4.6(12) . . y
O9 C31 C36 C35 -176.5(7) . . y
C32 C31 C36 C37 -171.3(7) . . y
O9 C31 C36 C37 7.6(11) . . y
C34 C35 C36 C31 0.3(12) . . y
C34 C35 C36 C37 176.3(8) . . y
C31 C36 C37 C43 110.1(8) . . y
C35 C36 C37 C43 -65.7(10) . . y
C35 C34 C38 C41 -93.2(11) . . y
C33 C34 C38 C41 86.2(10) . . y
C35 C34 C38 C40 27.1(13) . . y
C33 C34 C38 C40 -153.4(8) . . y
C35 C34 C38 C39 149.5(9) . . y
C33 C34 C38 C39 -31.1(12) . . y
P2 O10 C42 C43 -87.2(8) . . y
P2 O10 C42 C47 92.8(8) . . y
C47 C42 C43 C44 -6.4(12) . . y
O10 C42 C43 C44 173.6(7) . . y
C47 C42 C43 C37 167.9(7) . . y
O10 C42 C43 C37 -12.1(11) . . y
C36 C37 C43 C42 -82.1(9) . . y
C36 C37 C43 C44 92.1(9) . . y
C42 C43 C44 C45 1.5(12) . . y
C37 C43 C44 C45 -172.9(8) . . y
C43 C44 C45 C46 2.0(12) . . y
C43 C44 C45 C49 -179.1(8) . . y
C44 C45 C46 C47 -1.0(12) . . y
C49 C45 C46 C47 -179.9(8) . . y
C45 C46 C47 C42 -3.6(12) . . y
C45 C46 C47 C48 167.5(7) . . y
C43 C42 C47 C46 7.3(12) . . y
O10 C42 C47 C46 -172.7(7) . . y
C43 C42 C47 C48 -163.7(7) . . y
O10 C42 C47 C48 16.3(11) . . y
C46 C47 C48 C54 -88.4(9) . . y
C42 C47 C48 C54 82.3(9) . . y
C44 C45 C49 C52 -66.7(11) . . y
C46 C45 C49 C52 112.2(10) . . y
C44 C45 C49 C51 171.2(10) . . y
C46 C45 C49 C51 -9.9(14) . . y
C44 C45 C49 C50 53.9(12) . . y
C46 C45 C49 C50 -127.2(10) . . y
P3 O11 C53 C54 -89.7(8) . . y
P3 O11 C53 C58 89.8(8) . . y
C58 C53 C54 C55 -7.9(12) . . y
O11 C53 C54 C55 171.5(7) . . y
C58 C53 C54 C48 166.6(7) . . y
O11 C53 C54 C48 -14.0(11) . . y
C47 C48 C54 C53 -122.6(8) . . y
C47 C48 C54 C55 51.8(10) . . y
C53 C54 C55 C56 0.6(13) . . y
C48 C54 C55 C56 -174.1(8) . . y
C54 C55 C56 C57 5.2(13) . . y
C54 C55 C56 C60 178.4(8) . . y
C55 C56 C57 C58 -4.3(13) . . y
C60 C56 C57 C58 -177.6(8) . . y
C56 C57 C58 C53 -2.4(12) . . y
C56 C57 C58 C59 172.9(7) . . y
C54 C53 C58 C57 8.7(12) . . y
O11 C53 C58 C57 -170.7(6) . . y
C54 C53 C58 C59 -166.4(7) . . y
O11 C53 C58 C59 14.2(11) . . y
C57 C58 C59 C65 -57.2(9) . . y
C53 C58 C59 C65 117.7(8) . . y
C55 C56 C60 C63' 173.1(21) . . y
C57 C56 C60 C63' -13.8(23) . . y
C55 C56 C60 C62' -52.6(21) . . y
C57 C56 C60 C62' 120.5(19) . . y
C55 C56 C60 C61 3.9(18) . . y
C57 C56 C60 C61 177.0(15) . . y
C55 C56 C60 C63 129.5(14) . . y
C57 C56 C60 C63 -57.4(16) . . y
C55 C56 C60 C62 -111.9(13) . . y
C57 C56 C60 C62 61.2(14) . . y
C55 C56 C60 C61' 60.0(19) . . y
C57 C56 C60 C61' -126.9(18) . . y
P4 O12 C64 C65 -117.6(7) . . y
P4 O12 C64 C69 65.2(9) . . y
C69 C64 C65 C66 -8.1(13) . . y
O12 C64 C65 C66 174.7(7) . . y
C69 C64 C65 C59 165.4(7) . . y
O12 C64 C65 C59 -11.8(12) . . y
C58 C59 C65 C64 -81.0(9) . . y
C58 C59 C65 C66 92.4(9) . . y
C64 C65 C66 C67 3.2(12) . . y
C59 C65 C66 C67 -170.5(7) . . y
C65 C66 C67 C68 1.9(12) . . y
C65 C66 C67 C71 178.0(8) . . y
C66 C67 C68 C69 -2.3(12) . . y
C71 C67 C68 C69 -178.4(8) . . y
C67 C68 C69 C64 -2.4(12) . . y
C67 C68 C69 C70 172.4(8) . . y
C65 C64 C69 C68 7.8(12) . . y
O12 C64 C69 C68 -175.1(7) . . y
C65 C64 C69 C70 -167.0(7) . . y
O12 C64 C69 C70 10.1(12) . . y
C33 C32 C70 C69 61.4(10) . . y
C31 C32 C70 C69 -114.5(8) . . y
C68 C69 C70 C32 -88.4(9) . . y
C64 C69 C70 C32 86.3(9) . . y
C68 C67 C71 C72 -28.7(12) . . y
C66 C67 C71 C72 155.4(9) . . y
C68 C67 C71 C73 -150.7(8) . . y
C66 C67 C71 C73 33.4(12) . . y
C68 C67 C71 C74 89.6(11) . . y
C66 C67 C71 C74 -86.3(11) . . y
C97 C96 C97 C98 -1.7(14) 2_655 . y
C96 C97 C98 C99 3.2(27) . . y
C96 C97 C98 C95 -177.8(37) . . y
C97 C98 C95 C99 -179.1(47) . . y
C99 C98 C95 C99 0.000(5) . . y
C97 C98 C99 C98 -1.7(14) . 2_655 y
C95 C98 C99 C98 178.8(18) . 2_655 y
C97 C98 C99 C95 179.5(27) . . y
C95 C98 C99 C95 0.000(4) . . y
C97 C98 C99 C95 0.6(44) . 2_655 y
C95 C98 C99 C95 -178.9(17) . 2_655 y
C98 C95 C99 C98 0.000(7) . . y
C98 C95 C99 C98 -3.0(46) . 2_655 y
C98 C95 C99 C95 179.0(15) . 2_655 y
C106 C101 C102 C103 0.0 . . y
C107 C101 C102 C103 -179.4(12) . . y
C101 C102 C103 C104 0.0 . . y
C102 C103 C104 C105 0.0 . . y
C103 C104 C105 C106 0.0 . . y
C104 C105 C106 C101 0.0 . . y
C102 C101 C106 C105 0.0 . . y
C107 C101 C106 C105 179.2(14) . . y
