#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315421.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4315421
loop_
_publ_author_name
'Merissa Halim'
'Robert D. Kennedy'
'Saeed I. Khan'
'Yves Rubin'
_publ_section_title
;
 Gold(I) Triphenylphosphine Complexes Incorporating Pentaarylfulleride
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3974
_journal_page_last               3976
_journal_paper_doi               10.1021/ic100428f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '(C113 H50 Au P),2(C H Cl3), C S2'
_chemical_formula_sum            'C116 H52 Au Cl6 P S2'
_chemical_formula_weight         1950.33
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.111(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.699(6)
_cell_length_b                   20.948(4)
_cell_length_c                   20.166(3)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      3.94
_cell_volume                     15803(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            103204
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_T_max  0.7340
_exptl_absorpt_correction_T_min  0.4370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7808
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.731
_refine_diff_density_min         -2.759
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1160
_refine_ls_number_reflns         21137
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+111.0656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                17161
_reflns_number_total             21137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100428f_si_002_2.cif
_cod_data_source_block           yr409bs2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315421
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.130512(4) 0.261385(7) 0.095118(7) 0.01348(5) Uani 1 1 d . . .
P1 P 0.12771(3) 0.24716(5) -0.01651(5) 0.0156(2) Uani 1 1 d . . .
C1Z C 0.08197(11) 0.24971(19) -0.0573(2) 0.0189(8) Uani 1 1 d . . .
C2Z C 0.07209(13) 0.2839(2) -0.1158(2) 0.0276(9) Uani 1 1 d . . .
H2Z H 0.0894 0.3085 -0.1350 0.033 Uiso 1 1 calc R . .
C3Z C 0.03681(14) 0.2820(3) -0.1463(3) 0.0366(12) Uani 1 1 d . . .
H3Z H 0.0300 0.3058 -0.1860 0.044 Uiso 1 1 calc R . .
C4Z C 0.01159(14) 0.2455(3) -0.1189(3) 0.0344(12) Uani 1 1 d . . .
H4Z H -0.0124 0.2441 -0.1400 0.041 Uiso 1 1 calc R . .
C5Z C 0.02144(12) 0.2110(2) -0.0603(2) 0.0269(9) Uani 1 1 d . . .
H5Z H 0.0043 0.1858 -0.0416 0.032 Uiso 1 1 calc R . .
C6Z C 0.05658(12) 0.2137(2) -0.0294(2) 0.0226(8) Uani 1 1 d . . .
H6Z H 0.0632 0.1909 0.0109 0.027 Uiso 1 1 calc R . .
C7Z C 0.14501(11) 0.1716(2) -0.0425(2) 0.0199(8) Uani 1 1 d . . .
C8Z C 0.12818(13) 0.1373(2) -0.0965(2) 0.0277(10) Uani 1 1 d . . .
H8Z H 0.1067 0.1529 -0.1206 0.033 Uiso 1 1 calc R . .
C9Z C 0.14270(15) 0.0802(2) -0.1151(3) 0.0359(12) Uani 1 1 d . . .
H9Z H 0.1307 0.0563 -0.1512 0.043 Uiso 1 1 calc R . .
C10Z C 0.17414(15) 0.0580(2) -0.0820(3) 0.0365(12) Uani 1 1 d . . .
H10Z H 0.1844 0.0197 -0.0961 0.044 Uiso 1 1 calc R . .
C11Z C 0.19094(15) 0.0915(3) -0.0279(3) 0.0397(13) Uani 1 1 d . . .
H11Z H 0.2128 0.0761 -0.0049 0.048 Uiso 1 1 calc R . .
C12Z C 0.17611(13) 0.1474(2) -0.0073(2) 0.0301(10) Uani 1 1 d . . .
H12Z H 0.1872 0.1693 0.0310 0.036 Uiso 1 1 calc R . .
C13Z C 0.15103(11) 0.3100(2) -0.05543(19) 0.0173(8) Uani 1 1 d . . .
C14Z C 0.17432(12) 0.2982(2) -0.1021(2) 0.0226(9) Uani 1 1 d . . .
H14Z H 0.1788 0.2556 -0.1149 0.027 Uiso 1 1 calc R . .
C15Z C 0.19106(14) 0.3486(3) -0.1300(2) 0.0310(10) Uani 1 1 d . . .
H15Z H 0.2073 0.3406 -0.1615 0.037 Uiso 1 1 calc R . .
C16Z C 0.18405(14) 0.4107(2) -0.1118(2) 0.0306(10) Uani 1 1 d . . .
H16Z H 0.1954 0.4453 -0.1314 0.037 Uiso 1 1 calc R . .
C17Z C 0.16072(13) 0.4228(2) -0.0656(2) 0.0281(10) Uani 1 1 d . . .
H17Z H 0.1559 0.4655 -0.0536 0.034 Uiso 1 1 calc R . .
C18Z C 0.14444(12) 0.3726(2) -0.0367(2) 0.0225(9) Uani 1 1 d . . .
H18Z H 0.1288 0.3807 -0.0042 0.027 Uiso 1 1 calc R . .
C1 C 0.12714(9) 0.28422(18) 0.19939(18) 0.0110(6) Uani 1 1 d . . .
C2 C 0.12644(9) 0.21514(18) 0.21302(18) 0.0123(7) Uani 1 1 d . . .
C3 C 0.15918(10) 0.19651(18) 0.24552(18) 0.0133(7) Uani 1 1 d . . .
C4 C 0.18098(10) 0.25170(18) 0.25802(19) 0.0135(7) Uani 1 1 d . . .
C5 C 0.16195(10) 0.30516(18) 0.23430(18) 0.0127(7) Uani 1 1 d . . .
C6 C 0.16986(10) 0.37138(18) 0.26122(18) 0.0125(7) Uani 1 1 d . . .
C7 C 0.13478(10) 0.39812(18) 0.28250(18) 0.0131(7) Uani 1 1 d . . .
C8 C 0.10151(10) 0.37683(18) 0.25753(18) 0.0119(7) Uani 1 1 d . . .
C9 C 0.09347(10) 0.32539(18) 0.20305(18) 0.0125(7) Uani 1 1 d . . .
C10 C 0.06513(9) 0.28600(19) 0.23371(18) 0.0131(7) Uani 1 1 d . . .
C11 C 0.06410(10) 0.22053(19) 0.23708(19) 0.0144(7) Uani 1 1 d . . .
C12 C 0.09248(10) 0.17600(18) 0.21298(19) 0.0136(7) Uani 1 1 d . . .
C13 C 0.09880(10) 0.12975(18) 0.2730(2) 0.0156(7) Uani 1 1 d . . .
C14 C 0.13175(10) 0.10948(18) 0.3012(2) 0.0155(7) Uani 1 1 d . . .
C15 C 0.16703(10) 0.13255(18) 0.27753(19) 0.0140(7) Uani 1 1 d . . .
C16 C 0.18922(10) 0.14591(19) 0.34577(19) 0.0149(7) Uani 1 1 d . . .
C17 C 0.21009(10) 0.19913(19) 0.35899(19) 0.0155(7) Uani 1 1 d . . .
C18 C 0.21455(10) 0.25232(18) 0.30824(19) 0.0129(7) Uani 1 1 d . . .
C19 C 0.21129(9) 0.31155(19) 0.35217(19) 0.0140(7) Uani 1 1 d . . .
C20 C 0.19175(10) 0.36444(18) 0.33147(18) 0.0126(7) Uani 1 1 d . . .
C21 C 0.17540(10) 0.40069(18) 0.37993(19) 0.0135(7) Uani 1 1 d . . .
C22 C 0.14037(10) 0.42148(18) 0.34995(18) 0.0134(7) Uani 1 1 d . . .
C23 C 0.11253(10) 0.42678(18) 0.38922(19) 0.0144(7) Uani 1 1 d . . .
C24 C 0.07759(10) 0.40501(18) 0.36193(19) 0.0140(7) Uani 1 1 d . . .
C25 C 0.07268(10) 0.37917(18) 0.29794(19) 0.0130(7) Uani 1 1 d . . .
C26 C 0.05058(9) 0.32349(18) 0.28334(18) 0.0132(7) Uani 1 1 d . . .
C27 C 0.03398(9) 0.29533(19) 0.33404(19) 0.0150(7) Uani 1 1 d . . .
C28 C 0.03331(10) 0.22702(19) 0.3387(2) 0.0152(7) Uani 1 1 d . . .
C29 C 0.04919(10) 0.19112(19) 0.29177(19) 0.0145(7) Uani 1 1 d . . .
C30 C 0.07018(10) 0.13531(19) 0.3133(2) 0.0160(7) Uani 1 1 d . . .
C31 C 0.07476(10) 0.11782(19) 0.3805(2) 0.0164(7) Uani 1 1 d . . .
C32 C 0.10948(11) 0.09693(19) 0.4108(2) 0.0174(8) Uani 1 1 d . . .
C33 C 0.13732(10) 0.09496(19) 0.3714(2) 0.0164(7) Uani 1 1 d . . .
C34 C 0.17251(10) 0.11671(19) 0.3981(2) 0.0164(7) Uani 1 1 d . . .
C35 C 0.17847(10) 0.13971(19) 0.4639(2) 0.0173(8) Uani 1 1 d . . .
C36 C 0.20064(10) 0.1951(2) 0.4782(2) 0.0175(8) Uani 1 1 d . . .
C37 C 0.21522(10) 0.22445(19) 0.42577(19) 0.0151(7) Uani 1 1 d . . .
C38 C 0.21589(10) 0.29359(19) 0.42136(19) 0.0150(7) Uani 1 1 d . . .
C39 C 0.20185(10) 0.3304(2) 0.46935(19) 0.0162(7) Uani 1 1 d . . .
C40 C 0.18077(10) 0.38569(19) 0.44812(19) 0.0155(7) Uani 1 1 d . . .
C41 C 0.15158(10) 0.38972(19) 0.48827(18) 0.0155(7) Uani 1 1 d . . .
C42 C 0.11805(10) 0.40979(19) 0.45948(19) 0.0160(7) Uani 1 1 d . . .
C43 C 0.08628(10) 0.3778(2) 0.47587(19) 0.0168(8) Uani 1 1 d . . .
C44 C 0.06100(10) 0.37482(19) 0.4153(2) 0.0160(7) Uani 1 1 d . . .
C45 C 0.03976(10) 0.32102(19) 0.40131(19) 0.0152(7) Uani 1 1 d . . .
C46 C 0.04273(10) 0.2677(2) 0.4478(2) 0.0171(8) Uani 1 1 d . . .
C47 C 0.03870(10) 0.2096(2) 0.4090(2) 0.0168(8) Uani 1 1 d . . .
C48 C 0.05895(11) 0.1563(2) 0.4295(2) 0.0177(8) Uani 1 1 d . . .
C49 C 0.08428(11) 0.1585(2) 0.4902(2) 0.0183(8) Uani 1 1 d . . .
C50 C 0.11542(11) 0.1221(2) 0.4783(2) 0.0187(8) Uani 1 1 d . . .
C51 C 0.14928(11) 0.1427(2) 0.5042(2) 0.0190(8) Uani 1 1 d . . .
C52 C 0.15347(11) 0.2010(2) 0.54355(19) 0.0186(8) Uani 1 1 d . . .
C53 C 0.18515(11) 0.2334(2) 0.52717(19) 0.0178(8) Uani 1 1 d . . .
C54 C 0.18595(10) 0.2996(2) 0.52298(18) 0.0170(8) Uani 1 1 d . . .
C55 C 0.15473(10) 0.3364(2) 0.53474(19) 0.0166(7) Uani 1 1 d . . .
C56 C 0.12388(11) 0.3053(2) 0.55045(19) 0.0186(8) Uani 1 1 d . . .
C57 C 0.08925(11) 0.3264(2) 0.52039(19) 0.0174(8) Uani 1 1 d . . .
C58 C 0.06692(11) 0.2704(2) 0.5061(2) 0.0181(8) Uani 1 1 d . . .
C59 C 0.08805(11) 0.2146(2) 0.52743(19) 0.0181(8) Uani 1 1 d . . .
C60 C 0.12345(11) 0.2364(2) 0.55512(19) 0.0186(8) Uani 1 1 d . . .
C1A C 0.07831(10) 0.35762(18) 0.13710(18) 0.0125(7) Uani 1 1 d . . .
C2A C 0.09223(10) 0.41639(19) 0.11886(19) 0.0163(7) Uani 1 1 d . . .
H2A H 0.1112 0.4358 0.1472 0.020 Uiso 1 1 calc R . .
C3A C 0.07852(11) 0.4464(2) 0.0599(2) 0.0196(8) Uani 1 1 d . . .
H3A H 0.0883 0.4862 0.0486 0.024 Uiso 1 1 calc R . .
C4A C 0.05065(11) 0.4195(2) 0.0169(2) 0.0194(8) Uani 1 1 d . . .
C5A C 0.03696(10) 0.3616(2) 0.0354(2) 0.0179(8) Uani 1 1 d . . .
H5A H 0.0178 0.3425 0.0072 0.022 Uiso 1 1 calc R . .
C6A C 0.05048(10) 0.3306(2) 0.09435(19) 0.0158(7) Uani 1 1 d . . .
H6A H 0.0407 0.2908 0.1054 0.019 Uiso 1 1 calc R . .
C7A C 0.03588(13) 0.4521(2) -0.0469(2) 0.0279(10) Uani 1 1 d . . .
H7A1 H 0.0547 0.4558 -0.0762 0.042 Uiso 1 1 calc R . .
H7A2 H 0.0274 0.4948 -0.0368 0.042 Uiso 1 1 calc R . .
H7A3 H 0.0160 0.4270 -0.0693 0.042 Uiso 1 1 calc R . .
C1B C 0.08047(10) 0.13804(18) 0.14934(19) 0.0144(7) Uani 1 1 d . . .
C2B C 0.04454(10) 0.12812(19) 0.1275(2) 0.0183(8) Uani 1 1 d . . .
H2B H 0.0268 0.1474 0.1506 0.022 Uiso 1 1 calc R . .
C3B C 0.03424(11) 0.0899(2) 0.0716(2) 0.0218(9) Uani 1 1 d . . .
H3B H 0.0095 0.0837 0.0572 0.026 Uiso 1 1 calc R . .
C4B C 0.05920(11) 0.0609(2) 0.0368(2) 0.0213(8) Uani 1 1 d . . .
C5B C 0.09539(11) 0.0698(2) 0.0598(2) 0.0195(8) Uani 1 1 d . . .
H5B H 0.1130 0.0495 0.0373 0.023 Uiso 1 1 calc R . .
C6B C 0.10588(10) 0.10783(19) 0.1151(2) 0.0168(7) Uani 1 1 d . . .
H6B H 0.1306 0.1135 0.1298 0.020 Uiso 1 1 calc R . .
C7B C 0.04845(13) 0.0206(3) -0.0242(3) 0.0329(11) Uani 1 1 d . . .
H7B1 H 0.0523 -0.0246 -0.0129 0.049 Uiso 1 1 calc R . .
H7B2 H 0.0629 0.0325 -0.0595 0.049 Uiso 1 1 calc R . .
H7B3 H 0.0231 0.0278 -0.0400 0.049 Uiso 1 1 calc R . .
C1C C 0.18409(10) 0.08516(19) 0.2334(2) 0.0160(7) Uani 1 1 d . . .
C2C C 0.17669(13) 0.0200(2) 0.2345(2) 0.0257(9) Uani 1 1 d . . .
H2C H 0.1616 0.0039 0.2649 0.031 Uiso 1 1 calc R . .
C3C C 0.19114(13) -0.0215(2) 0.1916(2) 0.0282(10) Uani 1 1 d . . .
H3C H 0.1857 -0.0657 0.1931 0.034 Uiso 1 1 calc R . .
C4C C 0.21322(11) -0.0004(2) 0.1468(2) 0.0214(8) Uani 1 1 d . . .
C5C C 0.22147(11) 0.0644(2) 0.1468(2) 0.0219(9) Uani 1 1 d . . .
H5C H 0.2372 0.0800 0.1172 0.026 Uiso 1 1 calc R . .
C6C C 0.20709(11) 0.1066(2) 0.1892(2) 0.0191(8) Uani 1 1 d . . .
H6C H 0.2130 0.1506 0.1881 0.023 Uiso 1 1 calc R . .
C7C C 0.22734(13) -0.0460(2) 0.0980(2) 0.0294(10) Uani 1 1 d . . .
H7C1 H 0.2129 -0.0421 0.0542 0.044 Uiso 1 1 calc R . .
H7C2 H 0.2259 -0.0898 0.1143 0.044 Uiso 1 1 calc R . .
H7C3 H 0.2523 -0.0354 0.0937 0.044 Uiso 1 1 calc R . .
C1D C 0.25140(10) 0.25264(19) 0.28372(19) 0.0146(7) Uani 1 1 d . . .
C2D C 0.27731(11) 0.2079(2) 0.3074(2) 0.0241(9) Uani 1 1 d . . .
H2D H 0.2708 0.1721 0.3320 0.029 Uiso 1 1 calc R . .
C3D C 0.31238(12) 0.2152(3) 0.2953(2) 0.0347(12) Uani 1 1 d . . .
H3D H 0.3295 0.1842 0.3122 0.042 Uiso 1 1 calc R . .
C4D C 0.32333(13) 0.2661(3) 0.2597(3) 0.0419(11) Uani 1 1 d . . .
C5D C 0.29731(13) 0.3087(2) 0.2331(2) 0.0288(10) Uani 1 1 d . . .
H5D H 0.3038 0.3429 0.2061 0.035 Uiso 1 1 calc R . .
C6D C 0.26181(12) 0.3026(2) 0.2448(2) 0.0251(9) Uani 1 1 d . . .
H6D H 0.2446 0.3327 0.2262 0.030 Uiso 1 1 calc R . .
C7D C 0.36243(12) 0.2746(3) 0.2515(3) 0.0419(11) Uani 1 1 d . . .
H7D1 H 0.3750 0.2934 0.2923 0.063 Uiso 1 1 calc R . .
H7D2 H 0.3646 0.3030 0.2136 0.063 Uiso 1 1 calc R . .
H7D3 H 0.3730 0.2330 0.2434 0.063 Uiso 1 1 calc R . .
C1E C 0.18747(9) 0.41686(18) 0.21527(19) 0.0131(7) Uani 1 1 d . . .
C2E C 0.20544(12) 0.4715(2) 0.2400(2) 0.0227(9) Uani 1 1 d . . .
H2E H 0.2068 0.4807 0.2863 0.027 Uiso 1 1 calc R . .
C3E C 0.22137(12) 0.5127(2) 0.1993(2) 0.0238(9) Uani 1 1 d . . .
H3E H 0.2334 0.5497 0.2178 0.029 Uiso 1 1 calc R . .
C4E C 0.21986(10) 0.50051(19) 0.1312(2) 0.0167(8) Uani 1 1 d . . .
C5E C 0.20276(12) 0.4456(2) 0.1060(2) 0.0245(9) Uani 1 1 d . . .
H5E H 0.2020 0.4360 0.0598 0.029 Uiso 1 1 calc R . .
C6E C 0.18672(12) 0.4042(2) 0.1472(2) 0.0220(9) Uani 1 1 d . . .
H6E H 0.1751 0.3669 0.1288 0.026 Uiso 1 1 calc R . .
C7E C 0.23740(12) 0.5445(2) 0.0856(2) 0.0222(9) Uani 1 1 d . . .
H7E1 H 0.2248 0.5855 0.0821 0.033 Uiso 1 1 calc R . .
H7E2 H 0.2364 0.5252 0.0412 0.033 Uiso 1 1 calc R . .
H7E3 H 0.2624 0.5515 0.1041 0.033 Uiso 1 1 calc R . .
S1 S 0.01097(3) 0.53929(6) 0.67897(6) 0.0301(3) Uani 1 1 d . . .
C1S C 0.0000 0.5371(3) 0.7500 0.0307(15) Uani 1 2 d S . .
S2 S 0.26271(5) 0.21532(10) 0.93946(10) 0.0607(5) Uani 1 1 d . . .
C2S C 0.2500 0.2500 1.0000 0.050(2) Uani 1 2 d S . .
C1T C 0.0626(4) 0.0398(7) 0.6845(6) 0.063(3) Uani 0.50 1 d P A 1
H1T H 0.0624 -0.0047 0.6663 0.076 Uiso 0.50 1 calc PR A 1
Cl1 Cl 0.06036(12) 0.0383(2) 0.7728(2) 0.0690(6) Uani 0.50 1 d P A 1
Cl2 Cl 0.02901(12) 0.0837(2) 0.6423(2) 0.0690(6) Uani 0.50 1 d P A 1
Cl3 Cl 0.10408(11) 0.0802(2) 0.6718(2) 0.0690(6) Uani 0.50 1 d P A 1
C1TA C 0.0431(5) 0.0816(7) 0.7043(6) 0.063(3) Uani 0.50 1 d P B 2
H1TA H 0.0181 0.0651 0.6961 0.076 Uiso 0.50 1 calc PR B 2
Cl1A Cl 0.04525(15) 0.1451(3) 0.7632(2) 0.0917(9) Uani 0.50 1 d P B 2
Cl2A Cl 0.05696(16) 0.1024(3) 0.6306(2) 0.0917(9) Uani 0.50 1 d P B 2
Cl3A Cl 0.07170(15) 0.0204(3) 0.7377(3) 0.0917(9) Uani 0.50 1 d P B 2
C2T C 0.08543(14) 0.4314(3) 0.7042(2) 0.0458(14) Uani 1 1 d D . .
H2T H 0.0734 0.4681 0.6791 0.055 Uiso 0.50 1 calc PR C 1
H2TA H 0.0734 0.4682 0.6792 0.055 Uiso 0.30 1 d PR C 2
H2TB H 0.0662 0.4633 0.6905 0.055 Uiso 0.20 1 d PR C 3
Cl4 Cl 0.12723(13) 0.4308(3) 0.67362(19) 0.0391(6) Uani 0.50 1 d PD D 2
Cl5 Cl 0.09107(10) 0.4346(2) 0.7906(2) 0.0391(6) Uani 0.50 1 d PD D 2
Cl6 Cl 0.05545(9) 0.37593(16) 0.66773(17) 0.0391(6) Uani 0.50 1 d PD D 2
Cl4A Cl 0.13082(13) 0.4337(3) 0.6963(3) 0.0331(7) Uani 0.30 1 d PD D 1
Cl5A Cl 0.07925(12) 0.4385(3) 0.7908(3) 0.0331(7) Uani 0.30 1 d PD D 1
Cl6A Cl 0.06312(15) 0.3598(3) 0.6765(3) 0.0331(7) Uani 0.30 1 d PD D 1
Cl4B Cl 0.1253(3) 0.4301(6) 0.6585(5) 0.0445(13) Uani 0.20 1 d PD D 3
Cl5B Cl 0.1034(2) 0.4278(4) 0.7889(4) 0.0445(13) Uani 0.20 1 d PD D 3
Cl6B Cl 0.0749(2) 0.3409(3) 0.6880(4) 0.0445(13) Uani 0.20 1 d PD D 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 172.12(10) . . ?
P1 Au1 C2 149.81(9) . . ?
C7Z P1 C13Z 107.27(19) . . ?
C7Z P1 C1Z 104.45(19) . . ?
C13Z P1 C1Z 105.43(19) . . ?
C7Z P1 Au1 115.41(14) . . ?
C13Z P1 Au1 111.71(13) . . ?
C1Z P1 Au1 111.85(14) . . ?
C2Z C1Z C6Z 119.8(4) . . ?
C2Z C1Z P1 122.6(3) . . ?
C6Z C1Z P1 117.5(3) . . ?
C1Z C2Z C3Z 120.0(5) . . ?
C1Z C2Z H2Z 120.0 . . ?
C3Z C2Z H2Z 120.0 . . ?
C4Z C3Z C2Z 120.2(5) . . ?
C4Z C3Z H3Z 119.9 . . ?
C2Z C3Z H3Z 119.9 . . ?
C3Z C4Z C5Z 119.9(4) . . ?
C3Z C4Z H4Z 120.0 . . ?
C5Z C4Z H4Z 120.0 . . ?
C6Z C5Z C4Z 119.7(5) . . ?
C6Z C5Z H5Z 120.1 . . ?
C4Z C5Z H5Z 120.1 . . ?
C1Z C6Z C5Z 120.3(4) . . ?
C1Z C6Z H6Z 119.9 . . ?
C5Z C6Z H6Z 119.9 . . ?
C12Z C7Z C8Z 119.0(4) . . ?
C12Z C7Z P1 118.8(3) . . ?
C8Z C7Z P1 122.2(3) . . ?
C9Z C8Z C7Z 120.1(4) . . ?
C9Z C8Z H8Z 120.0 . . ?
C7Z C8Z H8Z 120.0 . . ?
C10Z C9Z C8Z 120.6(5) . . ?
C10Z C9Z H9Z 119.7 . . ?
C8Z C9Z H9Z 119.7 . . ?
C9Z C10Z C11Z 119.8(5) . . ?
C9Z C10Z H10Z 120.1 . . ?
C11Z C10Z H10Z 120.1 . . ?
C10Z C11Z C12Z 120.3(5) . . ?
C10Z C11Z H11Z 119.9 . . ?
C12Z C11Z H11Z 119.9 . . ?
C11Z C12Z C7Z 120.1(4) . . ?
C11Z C12Z H12Z 119.9 . . ?
C7Z C12Z H12Z 119.9 . . ?
C14Z C13Z C18Z 120.0(4) . . ?
C14Z C13Z P1 123.1(3) . . ?
C18Z C13Z P1 116.9(3) . . ?
C15Z C14Z C13Z 120.0(4) . . ?
C15Z C14Z H14Z 120.0 . . ?
C13Z C14Z H14Z 120.0 . . ?
C14Z C15Z C16Z 119.8(4) . . ?
C14Z C15Z H15Z 120.1 . . ?
C16Z C15Z H15Z 120.1 . . ?
C17Z C16Z C15Z 120.5(4) . . ?
C17Z C16Z H16Z 119.8 . . ?
C15Z C16Z H16Z 119.8 . . ?
C18Z C17Z C16Z 119.9(4) . . ?
C18Z C17Z H17Z 120.1 . . ?
C16Z C17Z H17Z 120.1 . . ?
C17Z C18Z C13Z 119.9(4) . . ?
C17Z C18Z H18Z 120.1 . . ?
C13Z C18Z H18Z 120.1 . . ?
C2 C1 C5 103.8(3) . . ?
C2 C1 C9 120.4(3) . . ?
C5 C1 C9 119.9(3) . . ?
C2 C1 Au1 88.2(2) . . ?
C5 C1 Au1 111.8(2) . . ?
C9 C1 Au1 108.4(2) . . ?
C3 C2 C1 109.3(3) . . ?
C3 C2 C12 123.5(3) . . ?
C1 C2 C12 124.3(3) . . ?
C3 C2 Au1 113.0(3) . . ?
C12 C2 Au1 110.3(2) . . ?
C2 C3 C4 108.5(3) . . ?
C2 C3 C15 125.0(3) . . ?
C4 C3 C15 124.8(3) . . ?
C5 C4 C3 109.5(3) . . ?
C5 C4 C18 125.2(3) . . ?
C3 C4 C18 122.7(3) . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 C6 123.4(3) . . ?
C1 C5 C6 124.8(3) . . ?
C5 C6 C1E 115.8(3) . . ?
C5 C6 C7 107.2(3) . . ?
C1E C6 C7 113.0(3) . . ?
C5 C6 C20 107.5(3) . . ?
C1E C6 C20 112.8(3) . . ?
C7 C6 C20 99.0(3) . . ?
C8 C7 C22 118.7(3) . . ?
C8 C7 C6 123.9(3) . . ?
C22 C7 C6 110.9(3) . . ?
C7 C8 C25 120.2(3) . . ?
C7 C8 C9 125.5(3) . . ?
C25 C8 C9 109.4(3) . . ?
C1A C9 C10 112.4(3) . . ?
C1A C9 C8 109.2(3) . . ?
C10 C9 C8 100.0(3) . . ?
C1A C9 C1 115.1(3) . . ?
C10 C9 C1 109.6(3) . . ?
C8 C9 C1 109.5(3) . . ?
C11 C10 C26 119.8(3) . . ?
C11 C10 C9 125.5(3) . . ?
C26 C10 C9 109.4(3) . . ?
C10 C11 C29 118.8(3) . . ?
C10 C11 C12 124.3(3) . . ?
C29 C11 C12 109.6(3) . . ?
C2 C12 C1B 116.3(3) . . ?
C2 C12 C11 106.9(3) . . ?
C1B C12 C11 115.7(3) . . ?
C2 C12 C13 106.8(3) . . ?
C1B C12 C13 109.4(3) . . ?
C11 C12 C13 100.3(3) . . ?
C14 C13 C30 119.8(4) . . ?
C14 C13 C12 124.4(3) . . ?
C30 C13 C12 109.8(3) . . ?
C13 C14 C33 119.4(4) . . ?
C13 C14 C15 123.1(3) . . ?
C33 C14 C15 110.1(3) . . ?
C3 C15 C1C 113.9(3) . . ?
C3 C15 C14 106.3(3) . . ?
C1C C15 C14 114.7(3) . . ?
C3 C15 C16 106.1(3) . . ?
C1C C15 C16 114.6(3) . . ?
C14 C15 C16 100.0(3) . . ?
C17 C16 C34 119.9(4) . . ?
C17 C16 C15 123.7(3) . . ?
C34 C16 C15 109.9(3) . . ?
C16 C17 C37 119.3(4) . . ?
C16 C17 C18 124.6(3) . . ?
C37 C17 C18 110.1(3) . . ?
C4 C18 C1D 119.9(3) . . ?
C4 C18 C17 106.7(3) . . ?
C1D C18 C17 113.4(3) . . ?
C4 C18 C19 105.7(3) . . ?
C1D C18 C19 108.8(3) . . ?
C17 C18 C19 100.3(3) . . ?
C20 C19 C38 120.4(4) . . ?
C20 C19 C18 123.8(3) . . ?
C38 C19 C18 109.9(3) . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 C6 124.0(3) . . ?
C21 C20 C6 110.3(3) . . ?
C40 C21 C20 121.9(3) . . ?
C40 C21 C22 119.4(3) . . ?
C20 C21 C22 108.7(3) . . ?
C23 C22 C7 122.2(3) . . ?
C23 C22 C21 119.8(3) . . ?
C7 C22 C21 108.2(3) . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 C42 120.5(3) . . ?
C24 C23 C42 108.1(3) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 C44 119.8(3) . . ?
C23 C24 C44 108.2(3) . . ?
C24 C25 C8 121.1(3) . . ?
C24 C25 C26 120.8(3) . . ?
C8 C25 C26 108.4(3) . . ?
C27 C26 C10 121.7(4) . . ?
C27 C26 C25 119.5(3) . . ?
C10 C26 C25 108.9(3) . . ?
C26 C27 C28 118.9(4) . . ?
C26 C27 C45 120.0(3) . . ?
C28 C27 C45 108.1(3) . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 C47 120.3(4) . . ?
C27 C28 C47 108.3(3) . . ?
C28 C29 C11 122.0(4) . . ?
C28 C29 C30 119.6(4) . . ?
C11 C29 C30 109.0(3) . . ?
C31 C30 C13 121.2(4) . . ?
C31 C30 C29 120.0(4) . . ?
C13 C30 C29 108.5(3) . . ?
C30 C31 C32 119.2(4) . . ?
C30 C31 C48 120.1(4) . . ?
C32 C31 C48 107.9(3) . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 C50 120.4(4) . . ?
C31 C32 C50 108.3(4) . . ?
C32 C33 C14 121.8(3) . . ?
C32 C33 C34 120.0(4) . . ?
C14 C33 C34 108.5(3) . . ?
C35 C34 C16 121.1(4) . . ?
C35 C34 C33 119.6(4) . . ?
C16 C34 C33 109.1(3) . . ?
C34 C35 C36 119.2(4) . . ?
C34 C35 C51 120.1(4) . . ?
C36 C35 C51 108.4(4) . . ?
C37 C36 C35 118.6(4) . . ?
C37 C36 C53 120.1(4) . . ?
C35 C36 C53 108.1(4) . . ?
C36 C37 C17 121.8(4) . . ?
C36 C37 C38 119.9(4) . . ?
C17 C37 C38 108.2(3) . . ?
C39 C38 C19 121.3(4) . . ?
C39 C38 C37 120.0(4) . . ?
C19 C38 C37 108.7(3) . . ?
C38 C39 C40 118.8(3) . . ?
C38 C39 C54 119.9(4) . . ?
C40 C39 C54 108.4(3) . . ?
C21 C40 C39 118.7(4) . . ?
C21 C40 C41 120.6(3) . . ?
C39 C40 C41 108.1(3) . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 C55 120.0(4) . . ?
C40 C41 C55 108.0(3) . . ?
C41 C42 C43 120.1(4) . . ?
C41 C42 C23 119.7(4) . . ?
C43 C42 C23 108.3(3) . . ?
C57 C43 C42 120.1(4) . . ?
C57 C43 C44 119.8(4) . . ?
C42 C43 C44 107.6(3) . . ?
C45 C44 C24 119.5(4) . . ?
C45 C44 C43 120.4(4) . . ?
C24 C44 C43 107.8(3) . . ?
C44 C45 C27 120.4(4) . . ?
C44 C45 C46 119.7(3) . . ?
C27 C45 C46 108.0(3) . . ?
C58 C46 C47 120.3(4) . . ?
C58 C46 C45 120.1(4) . . ?
C47 C46 C45 107.6(3) . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 C28 119.9(4) . . ?
C46 C47 C28 108.1(3) . . ?
C47 C48 C31 119.9(4) . . ?
C47 C48 C49 120.2(4) . . ?
C31 C48 C49 107.9(3) . . ?
C59 C49 C50 120.3(4) . . ?
C59 C49 C48 119.5(4) . . ?
C50 C49 C48 107.7(4) . . ?
C51 C50 C49 120.1(4) . . ?
C51 C50 C32 119.7(4) . . ?
C49 C50 C32 108.3(3) . . ?
C50 C51 C35 120.1(4) . . ?
C50 C51 C52 120.0(4) . . ?
C35 C51 C52 107.7(4) . . ?
C60 C52 C53 119.9(4) . . ?
C60 C52 C51 120.1(4) . . ?
C53 C52 C51 107.8(4) . . ?
C54 C53 C52 120.4(4) . . ?
C54 C53 C36 119.8(4) . . ?
C52 C53 C36 108.0(4) . . ?
C53 C54 C39 120.2(4) . . ?
C53 C54 C55 119.7(4) . . ?
C39 C54 C55 107.7(3) . . ?
C56 C55 C54 120.1(4) . . ?
C56 C55 C41 119.9(4) . . ?
C54 C55 C41 107.8(3) . . ?
C55 C56 C57 119.7(4) . . ?
C55 C56 C60 119.7(4) . . ?
C57 C56 C60 108.5(4) . . ?
C43 C57 C56 120.2(4) . . ?
C43 C57 C58 119.8(4) . . ?
C56 C57 C58 108.0(4) . . ?
C46 C58 C59 119.7(4) . . ?
C46 C58 C57 120.1(4) . . ?
C59 C58 C57 108.0(4) . . ?
C49 C59 C58 120.3(4) . . ?
C49 C59 C60 120.0(4) . . ?
C58 C59 C60 107.8(4) . . ?
C52 C60 C56 120.2(4) . . ?
C52 C60 C59 119.5(4) . . ?
C56 C60 C59 107.8(4) . . ?
C6A C1A C2A 118.1(3) . . ?
C6A C1A C9 121.9(3) . . ?
C2A C1A C9 120.0(3) . . ?
C3A C2A C1A 120.7(4) . . ?
C3A C2A H2A 119.6 . . ?
C1A C2A H2A 119.6 . . ?
C2A C3A C4A 121.4(4) . . ?
C2A C3A H3A 119.3 . . ?
C4A C3A H3A 119.3 . . ?
C5A C4A C3A 117.6(4) . . ?
C5A C4A C7A 121.2(4) . . ?
C3A C4A C7A 121.3(4) . . ?
C4A C5A C6A 121.9(4) . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A H5A 119.1 . . ?
C1A C6A C5A 120.4(4) . . ?
C1A C6A H6A 119.8 . . ?
C5A C6A H6A 119.8 . . ?
C4A C7A H7A1 109.5 . . ?
C4A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C4A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C2B C1B C6B 118.4(4) . . ?
C2B C1B C12 121.4(3) . . ?
C6B C1B C12 120.0(3) . . ?
C1B C2B C3B 120.3(4) . . ?
C1B C2B H2B 119.8 . . ?
C3B C2B H2B 119.8 . . ?
C4B C3B C2B 121.5(4) . . ?
C4B C3B H3B 119.2 . . ?
C2B C3B H3B 119.2 . . ?
C3B C4B C5B 118.1(4) . . ?
C3B C4B C7B 122.0(4) . . ?
C5B C4B C7B 119.9(4) . . ?
C6B C5B C4B 120.8(4) . . ?
C6B C5B H5B 119.6 . . ?
C4B C5B H5B 119.6 . . ?
C5B C6B C1B 120.8(4) . . ?
C5B C6B H6B 119.6 . . ?
C1B C6B H6B 119.6 . . ?
C4B C7B H7B1 109.5 . . ?
C4B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C4B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6C C1C C2C 117.8(4) . . ?
C6C C1C C15 120.3(4) . . ?
C2C C1C C15 121.9(4) . . ?
C3C C2C C1C 120.7(4) . . ?
C3C C2C H2C 119.6 . . ?
C1C C2C H2C 119.6 . . ?
C4C C3C C2C 121.7(4) . . ?
C4C C3C H3C 119.1 . . ?
C2C C3C H3C 119.1 . . ?
C3C C4C C5C 117.8(4) . . ?
C3C C4C C7C 121.0(4) . . ?
C5C C4C C7C 121.2(4) . . ?
C6C C5C C4C 121.1(4) . . ?
C6C C5C H5C 119.4 . . ?
C4C C5C H5C 119.4 . . ?
C5C C6C C1C 120.8(4) . . ?
C5C C6C H6C 119.6 . . ?
C1C C6C H6C 119.6 . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C6D C1D C2D 117.6(4) . . ?
C6D C1D C18 121.0(3) . . ?
C2D C1D C18 120.8(4) . . ?
C3D C2D C1D 120.7(4) . . ?
C3D C2D H2D 119.6 . . ?
C1D C2D H2D 119.6 . . ?
C4D C3D C2D 122.2(5) . . ?
C4D C3D H3D 118.9 . . ?
C2D C3D H3D 118.9 . . ?
C3D C4D C5D 117.2(4) . . ?
C3D C4D C7D 120.5(5) . . ?
C5D C4D C7D 122.3(6) . . ?
C4D C5D C6D 121.6(5) . . ?
C4D C5D H5D 119.2 . . ?
C6D C5D H5D 119.2 . . ?
C1D C6D C5D 120.6(4) . . ?
C1D C6D H6D 119.7 . . ?
C5D C6D H6D 119.7 . . ?
C4D C7D H7D1 109.5 . . ?
C4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C2E C1E C6E 117.3(4) . . ?
C2E C1E C6 121.5(3) . . ?
C6E C1E C6 121.2(3) . . ?
C3E C2E C1E 122.1(4) . . ?
C3E C2E H2E 119.0 . . ?
C1E C2E H2E 119.0 . . ?
C2E C3E C4E 120.3(4) . . ?
C2E C3E H3E 119.9 . . ?
C4E C3E H3E 119.9 . . ?
C5E C4E C3E 118.3(4) . . ?
C5E C4E C7E 120.3(4) . . ?
C3E C4E C7E 121.3(4) . . ?
C4E C5E C6E 121.1(4) . . ?
C4E C5E H5E 119.4 . . ?
C6E C5E H5E 119.4 . . ?
C5E C6E C1E 120.8(4) . . ?
C5E C6E H6E 119.6 . . ?
C1E C6E H6E 119.6 . . ?
C4E C7E H7E1 109.5 . . ?
C4E C7E H7E2 109.5 . . ?
H7E1 C7E H7E2 109.5 . . ?
C4E C7E H7E3 109.5 . . ?
H7E1 C7E H7E3 109.5 . . ?
H7E2 C7E H7E3 109.5 . . ?
S1 C1S S1 176.7(5) 2_556 . ?
S2 C2S S2 180.0 7_557 . ?
Cl2 C1T Cl1 112.5(9) . . ?
Cl2 C1T Cl3 106.0(8) . . ?
Cl1 C1T Cl3 107.0(7) . . ?
Cl2 C1T H1T 110.4 . . ?
Cl1 C1T H1T 110.4 . . ?
Cl3 C1T H1T 110.4 . . ?
Cl2A C1TA Cl3A 106.5(9) . . ?
Cl2A C1TA Cl1A 113.7(10) . . ?
Cl3A C1TA Cl1A 108.3(6) . . ?
Cl2A C1TA H1TA 109.4 . . ?
Cl3A C1TA H1TA 109.4 . . ?
Cl1A C1TA H1TA 109.4 . . ?
Cl6 C2T Cl5 116.7(4) . . ?
Cl6 C2T Cl4A 125.6(4) . . ?
Cl5 C2T Cl4A 95.2(3) . . ?
Cl6 C2T Cl5B 122.7(4) . . ?
Cl4A C2T Cl5B 80.0(4) . . ?
Cl6 C2T Cl4 114.5(4) . . ?
Cl5 C2T Cl4 110.4(3) . . ?
Cl5B C2T Cl4 95.0(4) . . ?
Cl5 C2T Cl6A 110.2(4) . . ?
Cl4A C2T Cl6A 115.3(4) . . ?
Cl5B C2T Cl6A 112.4(5) . . ?
Cl4 C2T Cl6A 107.1(4) . . ?
Cl6 C2T Cl5A 108.3(3) . . ?
Cl4A C2T Cl5A 109.5(3) . . ?
Cl4 C2T Cl5A 124.8(3) . . ?
Cl6A C2T Cl5A 105.3(4) . . ?
Cl6 C2T Cl4B 107.9(4) . . ?
Cl5 C2T Cl4B 119.6(4) . . ?
Cl5B C2T Cl4B 104.1(5) . . ?
Cl6A C2T Cl4B 102.3(5) . . ?
Cl5A C2T Cl4B 133.9(5) . . ?
Cl5 C2T Cl6B 101.8(4) . . ?
Cl4A C2T Cl6B 101.1(4) . . ?
Cl5B C2T Cl6B 99.6(5) . . ?
Cl4 C2T Cl6B 96.1(4) . . ?
Cl5A C2T Cl6B 101.3(4) . . ?
Cl4B C2T Cl6B 93.6(5) . . ?
Cl6 C2T H2T 94.0 . . ?
Cl5 C2T H2T 118.1 . . ?
Cl4A C2T H2T 108.8 . . ?
Cl5B C2T H2T 128.3 . . ?
Cl4 C2T H2T 101.4 . . ?
Cl6A C2T H2T 108.8 . . ?
Cl5A C2T H2T 108.8 . . ?
Cl4B C2T H2T 96.0 . . ?
Cl6B C2T H2T 126.3 . . ?
Cl6 C2T H2TA 94.0 . . ?
Cl5 C2T H2TA 118.0 . . ?
Cl4A C2T H2TA 108.9 . . ?
Cl5B C2T H2TA 128.2 . . ?
Cl4 C2T H2TA 101.5 . . ?
Cl6A C2T H2TA 108.9 . . ?
Cl5A C2T H2TA 108.7 . . ?
Cl4B C2T H2TA 96.1 . . ?
Cl6B C2T H2TA 126.4 . . ?
Cl6 C2T H2TB 85.3 . . ?
Cl5 C2T H2TB 104.2 . . ?
Cl4A C2T H2TB 130.2 . . ?
Cl5B C2T H2TB 118.3 . . ?
Cl4 C2T H2TB 123.9 . . ?
Cl6A C2T H2TB 100.3 . . ?
Cl5A C2T H2TB 92.0 . . ?
Cl4B C2T H2TB 118.5 . . ?
Cl6B C2T H2TB 118.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.176(4) . ?
Au1 P1 2.2602(11) . ?
Au1 C2 2.590(4) . ?
P1 C7Z 1.814(4) . ?
P1 C13Z 1.814(4) . ?
P1 C1Z 1.817(4) . ?
C1Z C2Z 1.390(6) . ?
C1Z C6Z 1.391(6) . ?
C2Z C3Z 1.395(7) . ?
C2Z H2Z 0.9500 . ?
C3Z C4Z 1.386(8) . ?
C3Z H3Z 0.9500 . ?
C4Z C5Z 1.396(7) . ?
C4Z H4Z 0.9500 . ?
C5Z C6Z 1.394(6) . ?
C5Z H5Z 0.9500 . ?
C6Z H6Z 0.9500 . ?
C7Z C12Z 1.389(6) . ?
C7Z C8Z 1.390(6) . ?
C8Z C9Z 1.386(7) . ?
C8Z H8Z 0.9500 . ?
C9Z C10Z 1.368(8) . ?
C9Z H9Z 0.9500 . ?
C10Z C11Z 1.382(7) . ?
C10Z H10Z 0.9500 . ?
C11Z C12Z 1.384(7) . ?
C11Z H11Z 0.9500 . ?
C12Z H12Z 0.9500 . ?
C13Z C14Z 1.386(6) . ?
C13Z C18Z 1.395(6) . ?
C14Z C15Z 1.385(7) . ?
C14Z H14Z 0.9500 . ?
C15Z C16Z 1.386(7) . ?
C15Z H15Z 0.9500 . ?
C16Z C17Z 1.383(7) . ?
C16Z H16Z 0.9500 . ?
C17Z C18Z 1.382(6) . ?
C17Z H17Z 0.9500 . ?
C18Z H18Z 0.9500 . ?
C1 C2 1.474(5) . ?
C1 C5 1.477(5) . ?
C1 C9 1.544(5) . ?
C2 C3 1.380(5) . ?
C2 C12 1.520(5) . ?
C3 C4 1.423(5) . ?
C3 C15 1.501(5) . ?
C4 C5 1.383(5) . ?
C4 C18 1.520(5) . ?
C5 C6 1.506(5) . ?
C6 C1E 1.536(5) . ?
C6 C7 1.545(5) . ?
C6 C20 1.555(5) . ?
C7 C8 1.367(5) . ?
C7 C22 1.436(5) . ?
C8 C25 1.438(5) . ?
C8 C9 1.542(5) . ?
C9 C1A 1.537(5) . ?
C9 C10 1.539(5) . ?
C10 C11 1.374(6) . ?
C10 C26 1.434(5) . ?
C11 C29 1.437(5) . ?
C11 C12 1.543(5) . ?
C12 C1B 1.530(5) . ?
C12 C13 1.545(5) . ?
C13 C14 1.369(5) . ?
C13 C30 1.434(6) . ?
C14 C33 1.436(5) . ?
C14 C15 1.545(5) . ?
C15 C1C 1.527(5) . ?
C15 C16 1.545(5) . ?
C16 C17 1.371(6) . ?
C16 C34 1.432(5) . ?
C17 C37 1.438(5) . ?
C17 C18 1.536(5) . ?
C18 C1D 1.531(5) . ?
C18 C19 1.538(5) . ?
C19 C20 1.367(5) . ?
C19 C38 1.435(5) . ?
C20 C21 1.435(5) . ?
C21 C40 1.400(5) . ?
C21 C22 1.450(5) . ?
C22 C23 1.395(5) . ?
C23 C24 1.438(5) . ?
C23 C42 1.451(5) . ?
C24 C25 1.390(5) . ?
C24 C44 1.454(5) . ?
C25 C26 1.442(5) . ?
C26 C27 1.394(5) . ?
C27 C28 1.434(6) . ?
C27 C45 1.450(5) . ?
C28 C29 1.400(6) . ?
C28 C47 1.452(5) . ?
C29 C30 1.448(5) . ?
C30 C31 1.395(5) . ?
C31 C32 1.442(5) . ?
C31 C48 1.457(6) . ?
C32 C33 1.394(6) . ?
C32 C50 1.450(6) . ?
C33 C34 1.443(5) . ?
C34 C35 1.403(6) . ?
C35 C36 1.438(6) . ?
C35 C51 1.448(6) . ?
C36 C37 1.394(6) . ?
C36 C53 1.451(6) . ?
C37 C38 1.451(6) . ?
C38 C39 1.393(6) . ?
C39 C40 1.439(5) . ?
C39 C54 1.451(6) . ?
C40 C41 1.447(5) . ?
C41 C42 1.389(5) . ?
C41 C55 1.454(6) . ?
C42 C43 1.446(6) . ?
C43 C57 1.399(6) . ?
C43 C44 1.455(5) . ?
C44 C45 1.391(6) . ?
C45 C46 1.455(6) . ?
C46 C58 1.396(6) . ?
C46 C47 1.446(6) . ?
C47 C48 1.387(6) . ?
C48 C49 1.458(6) . ?
C49 C59 1.392(6) . ?
C49 C50 1.445(6) . ?
C50 C51 1.387(6) . ?
C51 C52 1.455(6) . ?
C52 C60 1.396(6) . ?
C52 C53 1.447(6) . ?
C53 C54 1.391(6) . ?
C54 C55 1.451(6) . ?
C55 C56 1.403(6) . ?
C56 C57 1.439(6) . ?
C56 C60 1.446(6) . ?
C57 C58 1.452(6) . ?
C58 C59 1.449(6) . ?
C59 C60 1.455(6) . ?
C1A C6A 1.393(5) . ?
C1A C2A 1.405(5) . ?
C2A C3A 1.387(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.396(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.387(6) . ?
C4A C7A 1.501(6) . ?
C5A C6A 1.394(5) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C1B C2B 1.387(5) . ?
C1B C6B 1.400(5) . ?
C2B C3B 1.398(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.382(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.398(6) . ?
C4B C7B 1.506(6) . ?
C5B C6B 1.388(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C1C C6C 1.393(6) . ?
C1C C2C 1.394(6) . ?
C2C C3C 1.385(6) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.374(7) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.394(6) . ?
C4C C7C 1.514(6) . ?
C5C C6C 1.386(6) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C1D C6D 1.392(6) . ?
C1D C2D 1.394(6) . ?
C2D C3D 1.382(6) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.377(9) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.384(8) . ?
C4D C7D 1.514(7) . ?
C5D C6D 1.394(6) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C1E C2E 1.390(5) . ?
C1E C6E 1.394(5) . ?
C2E C3E 1.379(6) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.392(6) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.384(6) . ?
C4E C7E 1.510(6) . ?
C5E C6E 1.389(6) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C7E H7E1 0.9800 . ?
C7E H7E2 0.9800 . ?
C7E H7E3 0.9800 . ?
S1 C1S 1.5401(13) . ?
C1S S1 1.5401(13) 2_556 ?
S2 C2S 1.5468(17) . ?
C2S S2 1.5468(17) 7_557 ?
C1T Cl2 1.705(12) . ?
C1T Cl1 1.794(14) . ?
C1T Cl3 1.825(19) . ?
C1T H1T 1.0000 . ?
C1TA Cl2A 1.691(17) . ?
C1TA Cl3A 1.755(13) . ?
C1TA Cl1A 1.778(14) . ?
C1TA H1TA 1.0000 . ?
C2T Cl6 1.721(6) . ?
C2T Cl5 1.731(6) . ?
C2T Cl4A 1.739(7) . ?
C2T Cl5B 1.759(9) . ?
C2T Cl4 1.762(7) . ?
C2T Cl6A 1.775(7) . ?
C2T Cl5A 1.796(7) . ?
C2T Cl4B 1.860(11) . ?
C2T Cl6B 1.955(8) . ?
C2T H2T 1.0000 . ?
C2T H2TA 1.0000 . ?
C2T H2TB 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Au1 P1 C7Z -36.0(2) . . . . ?
C2 Au1 P1 C13Z -158.9(2) . . . . ?
C2 Au1 P1 C1Z 83.2(2) . . . . ?
C7Z P1 C1Z C2Z -99.7(4) . . . . ?
C13Z P1 C1Z C2Z 13.2(4) . . . . ?
Au1 P1 C1Z C2Z 134.8(4) . . . . ?
C7Z P1 C1Z C6Z 77.8(4) . . . . ?
C13Z P1 C1Z C6Z -169.3(3) . . . . ?
Au1 P1 C1Z C6Z -47.7(4) . . . . ?
C6Z C1Z C2Z C3Z 0.0(7) . . . . ?
P1 C1Z C2Z C3Z 177.5(4) . . . . ?
C1Z C2Z C3Z C4Z -0.8(8) . . . . ?
C2Z C3Z C4Z C5Z 0.5(9) . . . . ?
C3Z C4Z C5Z C6Z 0.4(8) . . . . ?
C2Z C1Z C6Z C5Z 1.0(7) . . . . ?
P1 C1Z C6Z C5Z -176.6(3) . . . . ?
C4Z C5Z C6Z C1Z -1.2(7) . . . . ?
C13Z P1 C7Z C12Z 84.5(4) . . . . ?
C1Z P1 C7Z C12Z -163.9(4) . . . . ?
Au1 P1 C7Z C12Z -40.7(4) . . . . ?
C13Z P1 C7Z C8Z -95.5(4) . . . . ?
C1Z P1 C7Z C8Z 16.1(4) . . . . ?
Au1 P1 C7Z C8Z 139.3(4) . . . . ?
C12Z C7Z C8Z C9Z -1.0(7) . . . . ?
P1 C7Z C8Z C9Z 179.0(4) . . . . ?
C7Z C8Z C9Z C10Z -1.8(9) . . . . ?
C8Z C9Z C10Z C11Z 2.4(9) . . . . ?
C9Z C10Z C11Z C12Z -0.1(9) . . . . ?
C10Z C11Z C12Z C7Z -2.7(9) . . . . ?
C8Z C7Z C12Z C11Z 3.2(8) . . . . ?
P1 C7Z C12Z C11Z -176.8(4) . . . . ?
C7Z P1 C13Z C14Z 6.7(4) . . . . ?
C1Z P1 C13Z C14Z -104.2(4) . . . . ?
Au1 P1 C13Z C14Z 134.1(3) . . . . ?
C7Z P1 C13Z C18Z -173.7(3) . . . . ?
C1Z P1 C13Z C18Z 75.4(4) . . . . ?
Au1 P1 C13Z C18Z -46.2(3) . . . . ?
C18Z C13Z C14Z C15Z 0.1(6) . . . . ?
P1 C13Z C14Z C15Z 179.7(4) . . . . ?
C13Z C14Z C15Z C16Z -0.9(7) . . . . ?
C14Z C15Z C16Z C17Z 0.6(8) . . . . ?
C15Z C16Z C17Z C18Z 0.5(7) . . . . ?
C16Z C17Z C18Z C13Z -1.3(7) . . . . ?
C14Z C13Z C18Z C17Z 1.1(6) . . . . ?
P1 C13Z C18Z C17Z -178.6(3) . . . . ?
C2 Au1 C1 C5 104.1(3) . . . . ?
C2 Au1 C1 C9 -121.5(3) . . . . ?
C5 C1 C2 C3 -6.6(4) . . . . ?
C9 C1 C2 C3 -144.2(3) . . . . ?
Au1 C1 C2 C3 105.5(3) . . . . ?
C5 C1 C2 C12 154.6(3) . . . . ?
C9 C1 C2 C12 17.0(5) . . . . ?
Au1 C1 C2 C12 -93.4(3) . . . . ?
C5 C1 C2 Au1 -112.0(3) . . . . ?
C9 C1 C2 Au1 110.4(3) . . . . ?
C1 Au1 C2 C3 -98.8(3) . . . . ?
P1 Au1 C2 C3 93.3(3) . . . . ?
P1 Au1 C2 C1 -167.88(17) . . . . ?
C1 Au1 C2 C12 118.5(3) . . . . ?
P1 Au1 C2 C12 -49.4(3) . . . . ?
C1 C2 C3 C4 3.8(4) . . . . ?
C12 C2 C3 C4 -157.6(3) . . . . ?
Au1 C2 C3 C4 65.4(3) . . . . ?
C1 C2 C3 C15 169.5(3) . . . . ?
C12 C2 C3 C15 8.1(6) . . . . ?
Au1 C2 C3 C15 -128.9(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C15 C3 C4 C5 -165.0(3) . . . . ?
C2 C3 C4 C18 163.3(3) . . . . ?
C15 C3 C4 C18 -2.4(6) . . . . ?
C3 C4 C5 C1 -5.0(4) . . . . ?
C18 C4 C5 C1 -167.0(3) . . . . ?
C3 C4 C5 C6 155.0(3) . . . . ?
C18 C4 C5 C6 -7.0(6) . . . . ?
C2 C1 C5 C4 7.0(4) . . . . ?
C9 C1 C5 C4 144.8(3) . . . . ?
Au1 C1 C5 C4 -86.7(3) . . . . ?
C2 C1 C5 C6 -152.7(3) . . . . ?
C9 C1 C5 C6 -14.8(5) . . . . ?
Au1 C1 C5 C6 113.7(3) . . . . ?
C4 C5 C6 C1E 107.6(4) . . . . ?
C1 C5 C6 C1E -95.7(4) . . . . ?
C4 C5 C6 C7 -125.2(4) . . . . ?
C1 C5 C6 C7 31.5(5) . . . . ?
C4 C5 C6 C20 -19.5(5) . . . . ?
C1 C5 C6 C20 137.2(3) . . . . ?
C5 C6 C7 C8 -23.0(5) . . . . ?
C1E C6 C7 C8 105.7(4) . . . . ?
C20 C6 C7 C8 -134.7(4) . . . . ?
C5 C6 C7 C22 128.0(3) . . . . ?
C1E C6 C7 C22 -103.2(4) . . . . ?
C20 C6 C7 C22 16.3(4) . . . . ?
C22 C7 C8 C25 1.2(5) . . . . ?
C6 C7 C8 C25 150.2(4) . . . . ?
C22 C7 C8 C9 -151.4(4) . . . . ?
C6 C7 C8 C9 -2.5(6) . . . . ?
C7 C8 C9 C1A -105.9(4) . . . . ?
C25 C8 C9 C1A 99.0(3) . . . . ?
C7 C8 C9 C10 136.0(4) . . . . ?
C25 C8 C9 C10 -19.0(4) . . . . ?
C7 C8 C9 C1 21.0(5) . . . . ?
C25 C8 C9 C1 -134.1(3) . . . . ?
C2 C1 C9 C1A -117.8(4) . . . . ?
C5 C1 C9 C1A 111.2(4) . . . . ?
Au1 C1 C9 C1A -18.8(4) . . . . ?
C2 C1 C9 C10 10.0(4) . . . . ?
C5 C1 C9 C10 -121.0(4) . . . . ?
Au1 C1 C9 C10 109.0(3) . . . . ?
C2 C1 C9 C8 118.7(4) . . . . ?
C5 C1 C9 C8 -12.2(5) . . . . ?
Au1 C1 C9 C8 -142.2(2) . . . . ?
C1A C9 C10 C11 109.4(4) . . . . ?
C8 C9 C10 C11 -134.9(4) . . . . ?
C1 C9 C10 C11 -19.9(5) . . . . ?
C1A C9 C10 C26 -96.8(4) . . . . ?
C8 C9 C10 C26 18.9(4) . . . . ?
C1 C9 C10 C26 133.9(3) . . . . ?
C26 C10 C11 C29 -1.6(5) . . . . ?
C9 C10 C11 C29 149.6(3) . . . . ?
C26 C10 C11 C12 -148.5(3) . . . . ?
C9 C10 C11 C12 2.7(6) . . . . ?
C3 C2 C12 C1B -102.5(4) . . . . ?
C1 C2 C12 C1B 98.9(4) . . . . ?
Au1 C2 C12 C1B 35.5(4) . . . . ?
C3 C2 C12 C11 126.6(4) . . . . ?
C1 C2 C12 C11 -32.1(5) . . . . ?
Au1 C2 C12 C11 -95.4(3) . . . . ?
C3 C2 C12 C13 19.9(5) . . . . ?
C1 C2 C12 C13 -138.7(3) . . . . ?
Au1 C2 C12 C13 158.0(2) . . . . ?
C10 C11 C12 C2 22.4(5) . . . . ?
C29 C11 C12 C2 -127.0(3) . . . . ?
C10 C11 C12 C1B -108.8(4) . . . . ?
C29 C11 C12 C1B 101.7(4) . . . . ?
C10 C11 C12 C13 133.7(4) . . . . ?
C29 C11 C12 C13 -15.8(4) . . . . ?
C2 C12 C13 C14 -24.8(5) . . . . ?
C1B C12 C13 C14 101.9(4) . . . . ?
C11 C12 C13 C14 -136.1(4) . . . . ?
C2 C12 C13 C30 127.7(3) . . . . ?
C1B C12 C13 C30 -105.7(4) . . . . ?
C11 C12 C13 C30 16.4(4) . . . . ?
C30 C13 C14 C33 -0.9(6) . . . . ?
C12 C13 C14 C33 149.0(4) . . . . ?
C30 C13 C14 C15 -147.8(4) . . . . ?
C12 C13 C14 C15 2.1(6) . . . . ?
C2 C3 C15 C1C 97.0(4) . . . . ?
C4 C3 C15 C1C -99.6(4) . . . . ?
C2 C3 C15 C14 -30.2(5) . . . . ?
C4 C3 C15 C14 133.2(4) . . . . ?
C2 C3 C15 C16 -136.0(4) . . . . ?
C4 C3 C15 C16 27.4(5) . . . . ?
C13 C14 C15 C3 24.8(5) . . . . ?
C33 C14 C15 C3 -124.7(3) . . . . ?
C13 C14 C15 C1C -101.9(4) . . . . ?
C33 C14 C15 C1C 108.5(4) . . . . ?
C13 C14 C15 C16 135.0(4) . . . . ?
C33 C14 C15 C16 -14.5(4) . . . . ?
C3 C15 C16 C17 -26.0(5) . . . . ?
C1C C15 C16 C17 100.5(4) . . . . ?
C14 C15 C16 C17 -136.4(4) . . . . ?
C3 C15 C16 C34 125.4(3) . . . . ?
C1C C15 C16 C34 -108.1(4) . . . . ?
C14 C15 C16 C34 15.0(4) . . . . ?
C34 C16 C17 C37 0.7(5) . . . . ?
C15 C16 C17 C37 149.4(4) . . . . ?
C34 C16 C17 C18 -149.1(4) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C5 C4 C18 C1D -94.0(5) . . . . ?
C3 C4 C18 C1D 106.3(4) . . . . ?
C5 C4 C18 C17 135.4(4) . . . . ?
C3 C4 C18 C17 -24.3(5) . . . . ?
C5 C4 C18 C19 29.3(5) . . . . ?
C3 C4 C18 C19 -130.4(4) . . . . ?
C16 C17 C18 C4 25.9(5) . . . . ?
C37 C17 C18 C4 -126.3(3) . . . . ?
C16 C17 C18 C1D -108.3(4) . . . . ?
C37 C17 C18 C1D 99.5(4) . . . . ?
C16 C17 C18 C19 135.9(4) . . . . ?
C37 C17 C18 C19 -16.3(4) . . . . ?
C4 C18 C19 C20 -25.7(5) . . . . ?
C1D C18 C19 C20 104.3(4) . . . . ?
C17 C18 C19 C20 -136.5(4) . . . . ?
C4 C18 C19 C38 126.9(3) . . . . ?
C1D C18 C19 C38 -103.0(3) . . . . ?
C17 C18 C19 C38 16.2(4) . . . . ?
C38 C19 C20 C21 -1.3(5) . . . . ?
C18 C19 C20 C21 148.7(4) . . . . ?
C38 C19 C20 C6 -149.1(4) . . . . ?
C18 C19 C20 C6 0.8(6) . . . . ?
C5 C6 C20 C19 22.6(5) . . . . ?
C1E C6 C20 C19 -106.2(4) . . . . ?
C7 C6 C20 C19 134.0(4) . . . . ?
C5 C6 C20 C21 -127.6(3) . . . . ?
C1E C6 C20 C21 103.5(4) . . . . ?
C7 C6 C20 C21 -16.2(4) . . . . ?
C19 C20 C21 C40 4.1(5) . . . . ?
C6 C20 C21 C40 156.0(3) . . . . ?
C19 C20 C21 C22 -141.0(4) . . . . ?
C6 C20 C21 C22 11.0(4) . . . . ?
C8 C7 C22 C23 -4.0(6) . . . . ?
C6 C7 C22 C23 -156.7(4) . . . . ?
C8 C7 C22 C21 141.5(4) . . . . ?
C6 C7 C22 C21 -11.1(4) . . . . ?
C40 C21 C22 C23 0.5(6) . . . . ?
C20 C21 C22 C23 146.5(4) . . . . ?
C40 C21 C22 C7 -146.0(4) . . . . ?
C20 C21 C22 C7 0.0(4) . . . . ?
C7 C22 C23 C24 3.2(6) . . . . ?
C21 C22 C23 C24 -138.6(4) . . . . ?
C7 C22 C23 C42 139.9(4) . . . . ?
C21 C22 C23 C42 -1.9(6) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C42 C23 C24 C25 -141.2(4) . . . . ?
C22 C23 C24 C44 142.1(4) . . . . ?
C42 C23 C24 C44 0.5(4) . . . . ?
C23 C24 C25 C8 -3.1(5) . . . . ?
C44 C24 C25 C8 -140.4(4) . . . . ?
C23 C24 C25 C26 138.7(4) . . . . ?
C44 C24 C25 C26 1.5(5) . . . . ?
C7 C8 C25 C24 2.3(6) . . . . ?
C9 C8 C25 C24 158.9(3) . . . . ?
C7 C8 C25 C26 -143.7(4) . . . . ?
C9 C8 C25 C26 12.9(4) . . . . ?
C11 C10 C26 C27 -2.6(5) . . . . ?
C9 C10 C26 C27 -158.0(3) . . . . ?
C11 C10 C26 C25 142.9(3) . . . . ?
C9 C10 C26 C25 -12.5(4) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C8 C25 C26 C27 146.1(3) . . . . ?
C24 C25 C26 C10 -146.4(3) . . . . ?
C8 C25 C26 C10 -0.2(4) . . . . ?
C10 C26 C27 C28 3.6(5) . . . . ?
C25 C26 C27 C28 -138.4(4) . . . . ?
C10 C26 C27 C45 140.3(4) . . . . ?
C25 C26 C27 C45 -1.6(5) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C45 C27 C28 C29 -141.8(3) . . . . ?
C26 C27 C28 C47 141.3(3) . . . . ?
C45 C27 C28 C47 0.0(4) . . . . ?
C27 C28 C29 C11 -3.8(5) . . . . ?
C47 C28 C29 C11 -140.9(4) . . . . ?
C27 C28 C29 C30 138.9(4) . . . . ?
C47 C28 C29 C30 1.8(5) . . . . ?
C10 C11 C29 C28 4.9(5) . . . . ?
C12 C11 C29 C28 156.2(3) . . . . ?
C10 C11 C29 C30 -141.3(3) . . . . ?
C12 C11 C29 C30 10.1(4) . . . . ?
C14 C13 C30 C31 -2.8(6) . . . . ?
C12 C13 C30 C31 -156.7(4) . . . . ?
C14 C13 C30 C29 142.4(4) . . . . ?
C12 C13 C30 C29 -11.5(4) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C11 C29 C30 C31 146.5(4) . . . . ?
C28 C29 C30 C13 -146.2(4) . . . . ?
C11 C29 C30 C13 0.9(4) . . . . ?
C13 C30 C31 C32 3.3(6) . . . . ?
C29 C30 C31 C32 -138.0(4) . . . . ?
C13 C30 C31 C48 140.2(4) . . . . ?
C29 C30 C31 C48 -1.0(5) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C48 C31 C32 C33 -141.7(4) . . . . ?
C30 C31 C32 C50 141.6(4) . . . . ?
C48 C31 C32 C50 0.0(4) . . . . ?
C31 C32 C33 C14 -3.7(6) . . . . ?
C50 C32 C33 C14 -140.6(4) . . . . ?
C31 C32 C33 C34 138.3(4) . . . . ?
C50 C32 C33 C34 1.4(6) . . . . ?
C13 C14 C33 C32 4.2(6) . . . . ?
C15 C14 C33 C32 155.0(4) . . . . ?
C13 C14 C33 C34 -141.6(4) . . . . ?
C15 C14 C33 C34 9.2(4) . . . . ?
C17 C16 C34 C35 -3.1(6) . . . . ?
C15 C16 C34 C35 -155.8(3) . . . . ?
C17 C16 C34 C33 141.9(4) . . . . ?
C15 C16 C34 C33 -10.7(4) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C14 C33 C34 C35 146.6(4) . . . . ?
C32 C33 C34 C16 -145.6(4) . . . . ?
C14 C33 C34 C16 0.9(5) . . . . ?
C16 C34 C35 C36 2.4(6) . . . . ?
C33 C34 C35 C36 -139.1(4) . . . . ?
C16 C34 C35 C51 140.4(4) . . . . ?
C33 C34 C35 C51 -1.2(6) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C51 C35 C36 C37 -141.7(4) . . . . ?
C34 C35 C36 C53 141.8(4) . . . . ?
C51 C35 C36 C53 -0.6(4) . . . . ?
C35 C36 C37 C17 -3.1(6) . . . . ?
C53 C36 C37 C17 -139.4(4) . . . . ?
C35 C36 C37 C38 138.3(4) . . . . ?
C53 C36 C37 C38 1.9(5) . . . . ?
C16 C17 C37 C36 2.4(6) . . . . ?
C18 C17 C37 C36 156.3(3) . . . . ?
C16 C17 C37 C38 -142.8(4) . . . . ?
C18 C17 C37 C38 11.0(4) . . . . ?
C20 C19 C38 C39 -2.4(6) . . . . ?
C18 C19 C38 C39 -156.2(3) . . . . ?
C20 C19 C38 C37 143.0(4) . . . . ?
C18 C19 C38 C37 -10.8(4) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C17 C37 C38 C39 145.8(3) . . . . ?
C36 C37 C38 C19 -146.2(3) . . . . ?
C17 C37 C38 C19 -0.2(4) . . . . ?
C19 C38 C39 C40 3.3(6) . . . . ?
C37 C38 C39 C40 -138.3(4) . . . . ?
C19 C38 C39 C54 140.4(4) . . . . ?
C37 C38 C39 C54 -1.2(5) . . . . ?
C20 C21 C40 C39 -3.1(5) . . . . ?
C22 C21 C40 C39 138.4(4) . . . . ?
C20 C21 C40 C41 -140.4(4) . . . . ?
C22 C21 C40 C41 1.1(6) . . . . ?
C38 C39 C40 C21 -0.5(5) . . . . ?
C54 C39 C40 C21 -142.1(4) . . . . ?
C38 C39 C40 C41 141.6(4) . . . . ?
C54 C39 C40 C41 0.0(4) . . . . ?
C21 C40 C41 C42 -1.2(6) . . . . ?
C39 C40 C41 C42 -142.5(4) . . . . ?
C21 C40 C41 C55 141.2(4) . . . . ?
C39 C40 C41 C55 0.0(4) . . . . ?
C40 C41 C42 C43 138.3(4) . . . . ?
C55 C41 C42 C43 0.2(6) . . . . ?
C40 C41 C42 C23 -0.2(6) . . . . ?
C55 C41 C42 C23 -138.2(4) . . . . ?
C22 C23 C42 C41 1.7(6) . . . . ?
C24 C23 C42 C41 142.3(4) . . . . ?
C22 C23 C42 C43 -141.0(4) . . . . ?
C24 C23 C42 C43 -0.5(4) . . . . ?
C41 C42 C43 C57 -0.4(6) . . . . ?
C23 C42 C43 C57 142.2(4) . . . . ?
C41 C42 C43 C44 -142.4(4) . . . . ?
C23 C42 C43 C44 0.2(4) . . . . ?
C25 C24 C44 C45 -1.3(5) . . . . ?
C23 C24 C44 C45 -142.7(4) . . . . ?
C25 C24 C44 C43 141.1(4) . . . . ?
C23 C24 C44 C43 -0.4(4) . . . . ?
C57 C43 C44 C45 0.0(6) . . . . ?
C42 C43 C44 C45 142.0(4) . . . . ?
C57 C43 C44 C24 -142.0(4) . . . . ?
C42 C43 C44 C24 0.1(4) . . . . ?
C24 C44 C45 C27 -0.4(5) . . . . ?
C43 C44 C45 C27 -138.0(4) . . . . ?
C24 C44 C45 C46 138.0(4) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
C26 C27 C45 C44 1.8(5) . . . . ?
C28 C27 C45 C44 142.7(4) . . . . ?
C26 C27 C45 C46 -140.8(4) . . . . ?
C28 C27 C45 C46 0.1(4) . . . . ?
C44 C45 C46 C58 -0.3(6) . . . . ?
C27 C45 C46 C58 142.6(4) . . . . ?
C44 C45 C46 C47 -143.0(4) . . . . ?
C27 C45 C46 C47 -0.1(4) . . . . ?
C58 C46 C47 C48 0.0(6) . . . . ?
C45 C46 C47 C48 142.6(4) . . . . ?
C58 C46 C47 C28 -142.6(4) . . . . ?
C45 C46 C47 C28 0.1(4) . . . . ?
C29 C28 C47 C48 -1.6(6) . . . . ?
C27 C28 C47 C48 -142.5(4) . . . . ?
C29 C28 C47 C46 141.0(4) . . . . ?
C27 C28 C47 C46 0.0(4) . . . . ?
C46 C47 C48 C31 -138.1(4) . . . . ?
C28 C47 C48 C31 0.0(6) . . . . ?
C46 C47 C48 C49 0.1(6) . . . . ?
C28 C47 C48 C49 138.2(4) . . . . ?
C30 C31 C48 C47 1.3(6) . . . . ?
C32 C31 C48 C47 142.5(4) . . . . ?
C30 C31 C48 C49 -141.5(4) . . . . ?
C32 C31 C48 C49 -0.2(4) . . . . ?
C47 C48 C49 C59 -0.1(6) . . . . ?
C31 C48 C49 C59 142.5(4) . . . . ?
C47 C48 C49 C50 -142.3(4) . . . . ?
C31 C48 C49 C50 0.4(4) . . . . ?
C59 C49 C50 C51 0.4(6) . . . . ?
C48 C49 C50 C51 142.2(4) . . . . ?
C59 C49 C50 C32 -142.2(4) . . . . ?
C48 C49 C50 C32 -0.4(4) . . . . ?
C33 C32 C50 C51 -1.7(6) . . . . ?
C31 C32 C50 C51 -142.5(4) . . . . ?
C33 C32 C50 C49 141.0(4) . . . . ?
C31 C32 C50 C49 0.3(4) . . . . ?
C49 C50 C51 C35 -137.8(4) . . . . ?
C32 C50 C51 C35 0.6(6) . . . . ?
C49 C50 C51 C52 0.1(6) . . . . ?
C32 C50 C51 C52 138.5(4) . . . . ?
C34 C35 C51 C50 0.8(6) . . . . ?
C36 C35 C51 C50 142.8(4) . . . . ?
C34 C35 C51 C52 -141.6(4) . . . . ?
C36 C35 C51 C52 0.4(4) . . . . ?
C50 C51 C52 C60 -0.2(6) . . . . ?
C35 C51 C52 C60 142.3(4) . . . . ?
C50 C51 C52 C53 -142.5(4) . . . . ?
C35 C51 C52 C53 0.0(4) . . . . ?
C60 C52 C53 C54 0.1(6) . . . . ?
C51 C52 C53 C54 142.5(4) . . . . ?
C60 C52 C53 C36 -142.8(4) . . . . ?
C51 C52 C53 C36 -0.3(4) . . . . ?
C37 C36 C53 C54 -2.1(6) . . . . ?
C35 C36 C53 C54 -142.5(4) . . . . ?
C37 C36 C53 C52 141.0(4) . . . . ?
C35 C36 C53 C52 0.6(4) . . . . ?
C52 C53 C54 C39 -137.9(4) . . . . ?
C36 C53 C54 C39 0.7(6) . . . . ?
C52 C53 C54 C55 -0.4(5) . . . . ?
C36 C53 C54 C55 138.2(4) . . . . ?
C38 C39 C54 C53 0.9(5) . . . . ?
C40 C39 C54 C53 142.0(4) . . . . ?
C38 C39 C54 C55 -141.1(4) . . . . ?
C40 C39 C54 C55 0.0(4) . . . . ?
C53 C54 C55 C56 0.2(5) . . . . ?
C39 C54 C55 C56 142.4(4) . . . . ?
C53 C54 C55 C41 -142.3(4) . . . . ?
C39 C54 C55 C41 0.0(4) . . . . ?
C42 C41 C55 C56 0.0(6) . . . . ?
C40 C41 C55 C56 -142.5(4) . . . . ?
C42 C41 C55 C54 142.5(4) . . . . ?
C40 C41 C55 C54 0.0(4) . . . . ?
C54 C55 C56 C57 -137.9(4) . . . . ?
C41 C55 C56 C57 0.0(6) . . . . ?
C54 C55 C56 C60 0.3(6) . . . . ?
C41 C55 C56 C60 138.2(4) . . . . ?
C42 C43 C57 C56 0.4(6) . . . . ?
C44 C43 C57 C56 137.8(4) . . . . ?
C42 C43 C57 C58 -137.8(4) . . . . ?
C44 C43 C57 C58 -0.4(6) . . . . ?
C55 C56 C57 C43 -0.2(6) . . . . ?
C60 C56 C57 C43 -142.6(4) . . . . ?
C55 C56 C57 C58 142.3(4) . . . . ?
C60 C56 C57 C58 0.0(4) . . . . ?
C47 C46 C58 C59 0.1(6) . . . . ?
C45 C46 C58 C59 -137.9(4) . . . . ?
C47 C46 C58 C57 137.9(4) . . . . ?
C45 C46 C58 C57 -0.1(6) . . . . ?
C43 C57 C58 C46 0.5(6) . . . . ?
C56 C57 C58 C46 -142.3(4) . . . . ?
C43 C57 C58 C59 142.7(4) . . . . ?
C56 C57 C58 C59 -0.1(4) . . . . ?
C50 C49 C59 C58 137.5(4) . . . . ?
C48 C49 C59 C58 0.1(6) . . . . ?
C50 C49 C59 C60 -0.7(6) . . . . ?
C48 C49 C59 C60 -138.1(4) . . . . ?
C46 C58 C59 C49 -0.1(6) . . . . ?
C57 C58 C59 C49 -142.5(4) . . . . ?
C46 C58 C59 C60 142.6(4) . . . . ?
C57 C58 C59 C60 0.2(4) . . . . ?
C53 C52 C60 C56 0.3(6) . . . . ?
C51 C52 C60 C56 -137.5(4) . . . . ?
C53 C52 C60 C59 137.7(4) . . . . ?
C51 C52 C60 C59 -0.2(6) . . . . ?
C55 C56 C60 C52 -0.5(6) . . . . ?
C57 C56 C60 C52 141.9(4) . . . . ?
C55 C56 C60 C59 -142.3(4) . . . . ?
C57 C56 C60 C59 0.1(4) . . . . ?
C49 C59 C60 C52 0.6(6) . . . . ?
C58 C59 C60 C52 -142.2(4) . . . . ?
C49 C59 C60 C56 142.6(4) . . . . ?
C58 C59 C60 C56 -0.2(4) . . . . ?
C10 C9 C1A C6A -30.4(5) . . . . ?
C8 C9 C1A C6A -140.4(4) . . . . ?
C1 C9 C1A C6A 96.0(4) . . . . ?
C10 C9 C1A C2A 148.8(4) . . . . ?
C8 C9 C1A C2A 38.8(5) . . . . ?
C1 C9 C1A C2A -84.8(4) . . . . ?
C6A C1A C2A C3A 0.0(6) . . . . ?
C9 C1A C2A C3A -179.2(4) . . . . ?
C1A C2A C3A C4A -0.1(6) . . . . ?
C2A C3A C4A C5A 0.4(6) . . . . ?
C2A C3A C4A C7A -180.0(4) . . . . ?
C3A C4A C5A C6A -0.6(6) . . . . ?
C7A C4A C5A C6A 179.7(4) . . . . ?
C2A C1A C6A C5A -0.3(6) . . . . ?
C9 C1A C6A C5A 178.9(4) . . . . ?
C4A C5A C6A C1A 0.6(6) . . . . ?
C2 C12 C1B C2B -146.7(4) . . . . ?
C11 C12 C1B C2B -20.0(5) . . . . ?
C13 C12 C1B C2B 92.3(4) . . . . ?
C2 C12 C1B C6B 38.9(5) . . . . ?
C11 C12 C1B C6B 165.6(4) . . . . ?
C13 C12 C1B C6B -82.2(4) . . . . ?
C6B C1B C2B C3B -1.4(6) . . . . ?
C12 C1B C2B C3B -175.9(4) . . . . ?
C1B C2B C3B C4B 0.2(7) . . . . ?
C2B C3B C4B C5B 1.2(7) . . . . ?
C2B C3B C4B C7B -178.8(4) . . . . ?
C3B C4B C5B C6B -1.4(7) . . . . ?
C7B C4B C5B C6B 178.5(4) . . . . ?
C4B C5B C6B C1B 0.3(6) . . . . ?
C2B C1B C6B C5B 1.1(6) . . . . ?
C12 C1B C6B C5B 175.7(4) . . . . ?
C3 C15 C1C C6C 33.1(5) . . . . ?
C14 C15 C1C C6C 155.8(4) . . . . ?
C16 C15 C1C C6C -89.3(4) . . . . ?
C3 C15 C1C C2C -145.2(4) . . . . ?
C14 C15 C1C C2C -22.5(5) . . . . ?
C16 C15 C1C C2C 92.4(5) . . . . ?
C6C C1C C2C C3C -1.6(7) . . . . ?
C15 C1C C2C C3C 176.8(4) . . . . ?
C1C C2C C3C C4C 0.2(7) . . . . ?
C2C C3C C4C C5C 1.5(7) . . . . ?
C2C C3C C4C C7C -177.0(4) . . . . ?
C3C C4C C5C C6C -1.8(6) . . . . ?
C7C C4C C5C C6C 176.7(4) . . . . ?
C4C C5C C6C C1C 0.4(6) . . . . ?
C2C C1C C6C C5C 1.3(6) . . . . ?
C15 C1C C6C C5C -177.1(4) . . . . ?
C4 C18 C1D C6D 61.3(5) . . . . ?
C17 C18 C1D C6D -171.1(4) . . . . ?
C19 C18 C1D C6D -60.5(5) . . . . ?
C4 C18 C1D C2D -127.9(4) . . . . ?
C17 C18 C1D C2D -0.3(5) . . . . ?
C19 C18 C1D C2D 110.3(4) . . . . ?
C6D C1D C2D C3D 3.3(7) . . . . ?
C18 C1D C2D C3D -167.8(4) . . . . ?
C1D C2D C3D C4D -0.3(8) . . . . ?
C2D C3D C4D C5D -3.1(8) . . . . ?
C2D C3D C4D C7D 175.9(5) . . . . ?
C3D C4D C5D C6D 3.5(8) . . . . ?
C7D C4D C5D C6D -175.6(5) . . . . ?
C2D C1D C6D C5D -3.0(7) . . . . ?
C18 C1D C6D C5D 168.1(4) . . . . ?
C4D C5D C6D C1D -0.5(7) . . . . ?
C5 C6 C1E C2E -161.0(4) . . . . ?
C7 C6 C1E C2E 74.8(5) . . . . ?
C20 C6 C1E C2E -36.5(5) . . . . ?
C5 C6 C1E C6E 17.6(5) . . . . ?
C7 C6 C1E C6E -106.6(4) . . . . ?
C20 C6 C1E C6E 142.0(4) . . . . ?
C6E C1E C2E C3E 1.4(7) . . . . ?
C6 C1E C2E C3E -180.0(4) . . . . ?
C1E C2E C3E C4E -0.1(7) . . . . ?
C2E C3E C4E C5E -1.4(7) . . . . ?
C2E C3E C4E C7E -179.4(4) . . . . ?
C3E C4E C5E C6E 1.5(7) . . . . ?
C7E C4E C5E C6E 179.5(4) . . . . ?
C4E C5E C6E C1E -0.2(7) . . . . ?
C2E C1E C6E C5E -1.3(6) . . . . ?
C6 C1E C6E C5E -179.9(4) . . . . ?
