#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:46:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179262 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/82/4318209.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_4318209
loop_
_publ_author_name
'Hendrik Ehlich'
'Annette Schier'
'Hubert Schmidbaur'
_publ_section_title
;
 Aurophilicity-Based One-Dimensional Arrays of Gold(I) Phenylene-1,3- and
 -1,4-dithiolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3721
_journal_page_last               3727
_journal_paper_doi               10.1021/ic020107i
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C91 H90 Au4 B2 Cl2 F8 P4 S2'
_chemical_formula_weight         2404.02
_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                 108.309(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.3854(3)
_cell_length_b                   23.5896(1)
_cell_length_c                   18.3088(1)
_cell_measurement_reflns_used    228263
_cell_measurement_temperature    143(2)
_cell_volume                     17789.4(2)
_computing_cell_refinement       SCALEPACK
_computing_data_collection       XPRESS
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius DIP 2020'
_diffrn_measurement_method       phi-rotation
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            228263
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    6.817
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangle
_exptl_crystal_F_000             9280
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         19624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+88.0272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                17731
_reflns_number_total             19624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020107i_2.cif
_cod_data_source_block           hend14
_cod_original_cell_volume        17789.44(17)
_cod_database_code               4318209
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 0.222109(4) 0.290814(7) 0.566183(10) 0.02667(5) Uani 1 1 d . . .
Au2 Au 0.218734(4) 0.294649(7) 0.388630(10) 0.02538(5) Uani 1 1 d . . .
Au3 Au 0.033631(4) 0.182836(7) 0.245931(9) 0.02476(5) Uani 1 1 d . . .
Au4 Au 0.035130(4) 0.316775(7) 0.250103(9) 0.02603(5) Uani 1 1 d . . .
S1 S 0.20075(2) 0.22933(5) 0.46251(6) 0.0237(2) Uani 1 1 d . . .
S2 S 0.04622(2) 0.24842(4) 0.34839(6) 0.0232(2) Uani 1 1 d . . .
P1 P 0.23618(3) 0.35904(5) 0.65870(7) 0.0292(2) Uani 1 1 d . . .
P3 P 0.02941(3) 0.11799(5) 0.15099(7) 0.0280(2) Uani 1 1 d . . .
P2 P 0.23181(3) 0.36273(5) 0.31549(7) 0.0262(2) Uani 1 1 d . . .
P4 P 0.03081(3) 0.37615(5) 0.14921(7) 0.0291(2) Uani 1 1 d . . .
C1 C 0.15739(10) 0.23902(18) 0.4319(2) 0.0244(8) Uani 1 1 d . . .
C2 C 0.14169(11) 0.29105(19) 0.4249(3) 0.0320(10) Uani 1 1 d . . .
H2A H 0.1541 0.3248 0.4384 0.038 Uiso 1 1 calc R . .
C3 C 0.10839(11) 0.2942(2) 0.3987(3) 0.0333(10) Uani 1 1 d . . .
H3A H 0.0980 0.3301 0.3936 0.040 Uiso 1 1 calc R . .
C4 C 0.09002(10) 0.24532(18) 0.3797(3) 0.0246(9) Uani 1 1 d . . .
C5 C 0.10553(12) 0.1930(2) 0.3891(4) 0.0403(12) Uani 1 1 d . . .
H5A H 0.0930 0.1592 0.3786 0.048 Uiso 1 1 calc R . .
C6 C 0.13909(11) 0.1900(2) 0.4138(3) 0.0375(12) Uani 1 1 d . . .
H6A H 0.1496 0.1542 0.4182 0.045 Uiso 1 1 calc R . .
C111 C 0.23726(11) 0.4279(2) 0.6147(3) 0.0314(10) Uani 1 1 d . . .
C112 C 0.25978(12) 0.4693(2) 0.6487(3) 0.0332(10) Uani 1 1 d . . .
H11A H 0.2758 0.4623 0.6968 0.040 Uiso 1 1 calc R . .
C113 C 0.25897(13) 0.5215(2) 0.6122(3) 0.0371(11) Uani 1 1 d . . .
H11B H 0.2746 0.5497 0.6357 0.045 Uiso 1 1 calc R . .
C114 C 0.23567(14) 0.5330(2) 0.5419(3) 0.0393(11) Uani 1 1 d . . .
C115 C 0.21317(13) 0.4910(3) 0.5088(3) 0.0434(13) Uani 1 1 d . . .
H11C H 0.1971 0.4980 0.4607 0.052 Uiso 1 1 calc R . .
C116 C 0.21375(12) 0.4397(2) 0.5444(3) 0.0404(12) Uani 1 1 d . . .
H11D H 0.1980 0.4118 0.5209 0.048 Uiso 1 1 calc R . .
C117 C 0.23489(18) 0.5894(3) 0.5022(4) 0.0557(16) Uani 1 1 d . . .
H11E H 0.2170 0.5897 0.4536 0.083 Uiso 1 1 calc R . .
H11F H 0.2555 0.5952 0.4917 0.083 Uiso 1 1 calc R . .
H11G H 0.2317 0.6199 0.5355 0.083 Uiso 1 1 calc R . .
C121 C 0.27475(11) 0.3509(2) 0.7340(3) 0.0313(10) Uani 1 1 d . . .
C122 C 0.27618(12) 0.3465(2) 0.8110(3) 0.0358(11) Uani 1 1 d . . .
H12A H 0.2568 0.3479 0.8245 0.043 Uiso 1 1 calc R . .
C123 C 0.30599(13) 0.3401(2) 0.8680(3) 0.0417(12) Uani 1 1 d . . .
H12B H 0.3066 0.3367 0.9201 0.050 Uiso 1 1 calc R . .
C124 C 0.33480(13) 0.3385(2) 0.8508(3) 0.0405(12) Uani 1 1 d . . .
C125 C 0.33330(13) 0.3429(3) 0.7739(4) 0.0477(14) Uani 1 1 d . . .
H12C H 0.3528 0.3417 0.7608 0.057 Uiso 1 1 calc R . .
C126 C 0.30348(12) 0.3491(2) 0.7153(3) 0.0412(12) Uani 1 1 d . . .
H12D H 0.3029 0.3520 0.6631 0.049 Uiso 1 1 calc R . .
C127 C 0.36710(15) 0.3326(3) 0.9129(4) 0.0592(17) Uani 1 1 d . . .
H12E H 0.3636 0.3301 0.9632 0.089 Uiso 1 1 calc R . .
H12F H 0.3806 0.3658 0.9120 0.089 Uiso 1 1 calc R . .
H12G H 0.3780 0.2983 0.9039 0.089 Uiso 1 1 calc R . .
C131 C 0.20583(11) 0.3628(2) 0.7071(3) 0.0314(10) Uani 1 1 d . . .
C132 C 0.18943(12) 0.3136(2) 0.7153(3) 0.0362(11) Uani 1 1 d . . .
H13A H 0.1937 0.2790 0.6938 0.043 Uiso 1 1 calc R . .
C133 C 0.16698(13) 0.3151(3) 0.7548(3) 0.0421(12) Uani 1 1 d . . .
H13B H 0.1559 0.2813 0.7600 0.051 Uiso 1 1 calc R . .
C134 C 0.16048(13) 0.3646(3) 0.7866(3) 0.0409(12) Uani 1 1 d . . .
C135 C 0.17727(15) 0.4137(3) 0.7795(3) 0.0463(13) Uani 1 1 d . . .
H13C H 0.1733 0.4480 0.8023 0.056 Uiso 1 1 calc R . .
C136 C 0.19953(13) 0.4131(2) 0.7400(3) 0.0400(11) Uani 1 1 d . . .
H13D H 0.2106 0.4469 0.7351 0.048 Uiso 1 1 calc R . .
C137 C 0.13473(18) 0.3663(4) 0.8267(4) 0.0660(19) Uani 1 1 d . . .
H13E H 0.1333 0.4049 0.8455 0.099 Uiso 1 1 calc R . .
H13F H 0.1406 0.3399 0.8702 0.099 Uiso 1 1 calc R . .
H13G H 0.1137 0.3554 0.7903 0.099 Uiso 1 1 calc R . .
C211 C 0.19587(11) 0.4001(2) 0.2581(3) 0.0287(9) Uani 1 1 d . . .
C212 C 0.17087(12) 0.4092(2) 0.2890(3) 0.0355(11) Uani 1 1 d . . .
H21A H 0.1720 0.3928 0.3372 0.043 Uiso 1 1 calc R . .
C213 C 0.14424(12) 0.4420(2) 0.2497(3) 0.0357(11) Uani 1 1 d . . .
H21B H 0.1273 0.4477 0.2714 0.043 Uiso 1 1 calc R . .
C214 C 0.14204(12) 0.4664(2) 0.1800(3) 0.0333(10) Uani 1 1 d . . .
C215 C 0.16680(12) 0.4567(2) 0.1476(3) 0.0331(10) Uani 1 1 d . . .
H21C H 0.1653 0.4726 0.0990 0.040 Uiso 1 1 calc R . .
C216 C 0.19372(11) 0.4237(2) 0.1867(3) 0.0309(10) Uani 1 1 d . . .
H21D H 0.2105 0.4173 0.1646 0.037 Uiso 1 1 calc R . .
C217 C 0.11369(13) 0.5048(2) 0.1396(3) 0.0426(12) Uani 1 1 d . . .
H21E H 0.1161 0.5182 0.0911 0.064 Uiso 1 1 calc R . .
H21F H 0.1133 0.5373 0.1727 0.064 Uiso 1 1 calc R . .
H21G H 0.0933 0.4836 0.1291 0.064 Uiso 1 1 calc R . .
C221 C 0.25870(11) 0.4155(2) 0.3735(3) 0.0292(9) Uani 1 1 d . . .
C222 C 0.27402(12) 0.4068(2) 0.4511(3) 0.0321(10) Uani 1 1 d . . .
H22A H 0.2702 0.3728 0.4745 0.039 Uiso 1 1 calc R . .
C223 C 0.29497(12) 0.4472(2) 0.4950(3) 0.0359(11) Uani 1 1 d . . .
H22B H 0.3050 0.4403 0.5484 0.043 Uiso 1 1 calc R . .
C224 C 0.30170(12) 0.4970(2) 0.4636(3) 0.0385(11) Uani 1 1 d . . .
C225 C 0.28639(15) 0.5056(2) 0.3845(3) 0.0463(13) Uani 1 1 d . . .
H22C H 0.2908 0.5391 0.3608 0.056 Uiso 1 1 calc R . .
C226 C 0.26507(13) 0.4660(2) 0.3410(3) 0.0385(11) Uani 1 1 d . . .
H22D H 0.2545 0.4732 0.2879 0.046 Uiso 1 1 calc R . .
C227 C 0.32425(17) 0.5411(3) 0.5115(4) 0.0614(18) Uani 1 1 d . . .
H22E H 0.3326 0.5280 0.5649 0.092 Uiso 1 1 calc R . .
H22F H 0.3124 0.5768 0.5096 0.092 Uiso 1 1 calc R . .
H22G H 0.3424 0.5473 0.4913 0.092 Uiso 1 1 calc R . .
C231 C 0.25167(11) 0.3359(2) 0.2486(3) 0.0290(9) Uani 1 1 d . . .
C232 C 0.28316(12) 0.3512(2) 0.2527(3) 0.0360(11) Uani 1 1 d . . .
H23A H 0.2953 0.3759 0.2923 0.043 Uiso 1 1 calc R . .
C233 C 0.29706(13) 0.3302(3) 0.1986(3) 0.0427(12) Uani 1 1 d . . .
H23B H 0.3186 0.3408 0.2017 0.051 Uiso 1 1 calc R . .
C234 C 0.27968(15) 0.2940(2) 0.1406(3) 0.0420(12) Uani 1 1 d . . .
C235 C 0.24835(15) 0.2783(2) 0.1378(3) 0.0431(12) Uani 1 1 d . . .
H23C H 0.2363 0.2533 0.0985 0.052 Uiso 1 1 calc R . .
C236 C 0.23435(14) 0.2986(2) 0.1915(3) 0.0377(11) Uani 1 1 d . . .
H23D H 0.2131 0.2870 0.1891 0.045 Uiso 1 1 calc R . .
C237 C 0.29430(17) 0.2718(3) 0.0810(4) 0.0586(17) Uani 1 1 d . . .
H23E H 0.3162 0.2871 0.0913 0.088 Uiso 1 1 calc R . .
H23F H 0.2808 0.2835 0.0296 0.088 Uiso 1 1 calc R . .
H23G H 0.2953 0.2303 0.0835 0.088 Uiso 1 1 calc R . .
C311 C -0.00408(12) 0.0686(2) 0.1311(3) 0.0340(10) Uani 1 1 d . . .
C312 C -0.03582(13) 0.0869(2) 0.0932(3) 0.0406(12) Uani 1 1 d . . .
H31A H -0.0400 0.1257 0.0797 0.049 Uiso 1 1 calc R . .
C313 C -0.06105(14) 0.0482(3) 0.0757(3) 0.0479(14) Uani 1 1 d . . .
H31B H -0.0823 0.0607 0.0480 0.057 Uiso 1 1 calc R . .
C314 C -0.05618(15) -0.0081(3) 0.0972(4) 0.0499(14) Uani 1 1 d . . .
C315 C -0.02512(17) -0.0254(3) 0.1379(4) 0.0539(15) Uani 1 1 d . . .
H31C H -0.0215 -0.0635 0.1551 0.065 Uiso 1 1 calc R . .
C316 C 0.00090(15) 0.0119(2) 0.1542(4) 0.0476(14) Uani 1 1 d . . .
H31D H 0.0222 -0.0011 0.1811 0.057 Uiso 1 1 calc R . .
C317 C -0.08367(19) -0.0508(3) 0.0787(5) 0.073(2) Uani 1 1 d . . .
H31E H -0.1040 -0.0321 0.0493 0.110 Uiso 1 1 calc R . .
H31F H -0.0858 -0.0660 0.1266 0.110 Uiso 1 1 calc R . .
H31G H -0.0790 -0.0817 0.0481 0.110 Uiso 1 1 calc R . .
C321 C 0.02808(12) 0.1519(2) 0.0613(3) 0.0321(10) Uani 1 1 d . . .
C322 C 0.05034(13) 0.1957(2) 0.0658(3) 0.0374(11) Uani 1 1 d . . .
H32A H 0.0645 0.2071 0.1146 0.045 Uiso 1 1 calc R . .
C323 C 0.05203(14) 0.2224(3) 0.0000(3) 0.0447(13) Uani 1 1 d . . .
H32B H 0.0681 0.2507 0.0041 0.054 Uiso 1 1 calc R . .
C324 C 0.03081(16) 0.2088(3) -0.0718(4) 0.0485(14) Uani 1 1 d . . .
C325 C 0.00821(17) 0.1661(3) -0.0754(3) 0.0540(15) Uani 1 1 d . . .
H32C H -0.0070 0.1567 -0.1238 0.065 Uiso 1 1 calc R . .
C326 C 0.00712(15) 0.1369(3) -0.0103(3) 0.0449(13) Uani 1 1 d . . .
H32D H -0.0079 0.1068 -0.0149 0.054 Uiso 1 1 calc R . .
C327 C 0.0317(2) 0.2409(4) -0.1416(4) 0.074(2) Uani 1 1 d . . .
H32E H 0.0494 0.2688 -0.1270 0.110 Uiso 1 1 calc R . .
H32F H 0.0110 0.2606 -0.1642 0.110 Uiso 1 1 calc R . .
H32G H 0.0353 0.2145 -0.1794 0.110 Uiso 1 1 calc R . .
C331 C 0.06570(11) 0.0745(2) 0.1766(3) 0.0305(9) Uani 1 1 d . . .
C332 C 0.07662(16) 0.0486(3) 0.1222(3) 0.0581(18) Uani 1 1 d . . .
H33A H 0.0647 0.0526 0.0692 0.070 Uiso 1 1 calc R . .
C333 C 0.10492(19) 0.0166(4) 0.1440(4) 0.070(2) Uani 1 1 d . . .
H33B H 0.1119 -0.0016 0.1057 0.084 Uiso 1 1 calc R . .
C334 C 0.12313(14) 0.0109(3) 0.2209(4) 0.0476(14) Uani 1 1 d . . .
C335 C 0.11169(17) 0.0357(3) 0.2743(4) 0.0600(18) Uani 1 1 d . . .
H33C H 0.1233 0.0309 0.3273 0.072 Uiso 1 1 calc R . .
C336 C 0.08374(16) 0.0674(3) 0.2533(3) 0.0554(17) Uani 1 1 d . . .
H33D H 0.0766 0.0848 0.2921 0.067 Uiso 1 1 calc R . .
C337 C 0.15456(18) -0.0234(4) 0.2461(5) 0.083(3) Uani 1 1 d . . .
H33E H 0.1637 -0.0223 0.3023 0.124 Uiso 1 1 calc R . .
H33F H 0.1701 -0.0071 0.2231 0.124 Uiso 1 1 calc R . .
H33G H 0.1500 -0.0627 0.2290 0.124 Uiso 1 1 calc R . .
C411 C 0.06436(11) 0.3615(2) 0.1125(3) 0.0317(10) Uani 1 1 d . . .
C412 C 0.06490(13) 0.3819(2) 0.0416(3) 0.0417(12) Uani 1 1 d . . .
H41A H 0.0471 0.4032 0.0102 0.050 Uiso 1 1 calc R . .
C413 C 0.09156(14) 0.3711(3) 0.0166(3) 0.0461(13) Uani 1 1 d . . .
H41B H 0.0918 0.3857 -0.0315 0.055 Uiso 1 1 calc R . .
C414 C 0.11791(13) 0.3393(3) 0.0612(3) 0.0431(12) Uani 1 1 d . . .
C415 C 0.11744(12) 0.3202(3) 0.1319(3) 0.0412(12) Uani 1 1 d . . .
H41C H 0.1355 0.2994 0.1636 0.049 Uiso 1 1 calc R . .
C416 C 0.09087(12) 0.3307(2) 0.1578(3) 0.0350(10) Uani 1 1 d . . .
H41D H 0.0909 0.3168 0.2065 0.042 Uiso 1 1 calc R . .
C417 C 0.14617(15) 0.3267(3) 0.0324(4) 0.0577(17) Uani 1 1 d . . .
H41E H 0.1623 0.3041 0.0708 0.087 Uiso 1 1 calc R . .
H41F H 0.1561 0.3624 0.0238 0.087 Uiso 1 1 calc R . .
H41G H 0.1385 0.3055 -0.0160 0.087 Uiso 1 1 calc R . .
C421 C 0.03186(11) 0.4510(2) 0.1709(3) 0.0317(10) Uani 1 1 d . . .
C422 C 0.02330(12) 0.4921(2) 0.1136(3) 0.0363(11) Uani 1 1 d . . .
H42A H 0.0156 0.4808 0.0611 0.044 Uiso 1 1 calc R . .
C423 C 0.02585(13) 0.5496(2) 0.1321(3) 0.0405(12) Uani 1 1 d . . .
H42B H 0.0197 0.5771 0.0922 0.049 Uiso 1 1 calc R . .
C424 C 0.03728(13) 0.5673(2) 0.2086(3) 0.0399(11) Uani 1 1 d . . .
C425 C 0.04628(14) 0.5259(2) 0.2653(3) 0.0449(13) Uani 1 1 d . . .
H42C H 0.0544 0.5371 0.3177 0.054 Uiso 1 1 calc R . .
C426 C 0.04373(12) 0.4690(2) 0.2475(3) 0.0365(11) Uani 1 1 d . . .
H42D H 0.0501 0.4417 0.2877 0.044 Uiso 1 1 calc R . .
C427 C 0.04004(17) 0.6299(3) 0.2285(4) 0.0572(16) Uani 1 1 d . . .
H42E H 0.0483 0.6344 0.2845 0.086 Uiso 1 1 calc R . .
H42F H 0.0186 0.6477 0.2086 0.086 Uiso 1 1 calc R . .
H42G H 0.0550 0.6480 0.2053 0.086 Uiso 1 1 calc R . .
C431 C -0.00619(11) 0.3639(2) 0.0701(3) 0.0305(10) Uani 1 1 d . . .
C432 C -0.00772(12) 0.3181(2) 0.0213(3) 0.0360(11) Uani 1 1 d . . .
H43A H 0.0111 0.2960 0.0261 0.043 Uiso 1 1 calc R . .
C433 C -0.03665(13) 0.3049(2) -0.0342(3) 0.0405(12) Uani 1 1 d . . .
H43B H -0.0374 0.2736 -0.0673 0.049 Uiso 1 1 calc R . .
C434 C -0.06488(13) 0.3361(3) -0.0431(3) 0.0407(12) Uani 1 1 d . . .
C435 C -0.06306(12) 0.3822(2) 0.0059(3) 0.0386(11) Uani 1 1 d . . .
H43C H -0.0819 0.4044 0.0008 0.046 Uiso 1 1 calc R . .
C436 C -0.03394(12) 0.3961(2) 0.0623(3) 0.0332(10) Uani 1 1 d . . .
H43D H -0.0331 0.4276 0.0953 0.040 Uiso 1 1 calc R . .
C437 C -0.09644(16) 0.3222(3) -0.1034(4) 0.0618(18) Uani 1 1 d . . .
H43E H -0.1131 0.3491 -0.1000 0.093 Uiso 1 1 calc R . .
H43F H -0.1031 0.2837 -0.0952 0.093 Uiso 1 1 calc R . .
H43G H -0.0937 0.3248 -0.1545 0.093 Uiso 1 1 calc R . .
B1 B 0.11957(17) 0.4683(3) 0.4298(4) 0.0472(15) Uani 1 1 d . . .
F11 F 0.10720(10) 0.42703(16) 0.3746(2) 0.0575(9) Uani 1 1 d . . .
F12 F 0.13767(9) 0.4412(2) 0.4978(2) 0.0662(11) Uani 1 1 d . . .
F13 F 0.09364(12) 0.49671(18) 0.4419(2) 0.0725(12) Uani 1 1 d . . .
F14 F 0.13887(13) 0.5052(2) 0.4048(3) 0.0931(17) Uani 1 1 d . . .
B2 B -0.1146(3) -0.1746(5) 0.1688(9) 0.097(4) Uani 1 1 d . . .
F21 F -0.12274(19) -0.2056(4) 0.2212(5) 0.159(3) Uani 1 1 d . . .
F22 F -0.08273(17) -0.1580(3) 0.1994(6) 0.162(4) Uani 1 1 d . . .
F23 F -0.13498(19) -0.1328(3) 0.1469(8) 0.216(6) Uani 1 1 d . . .
F24 F -0.1154(3) -0.2081(7) 0.1124(6) 0.268(8) Uani 1 1 d . . .
C01 C 0.1235(4) 0.1651(8) 0.6116(10) 0.208(11) Uani 1 1 d . . .
H01A H 0.1316 0.2030 0.6035 0.250 Uiso 1 1 calc R . .
H01B H 0.1285 0.1597 0.6677 0.250 Uiso 1 1 calc R . .
Cl1 Cl 0.14433(6) 0.11542(13) 0.57848(14) 0.1030(8) Uani 1 1 d . . .
Cl2 Cl 0.08179(7) 0.16452(14) 0.57007(18) 0.1164(11) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 S1 171.28(4) . . ?
P1 Au1 Au2 104.49(3) . 7_556 ?
S1 Au1 Au2 84.21(3) . 7_556 ?
P1 Au1 Au2 130.55(3) . . ?
S1 Au1 Au2 46.72(3) . . ?
Au2 Au1 Au2 93.325(6) 7_556 . ?
P2 Au2 S1 174.60(4) . . ?
P2 Au2 Au1 105.79(3) . 7_556 ?
S1 Au2 Au1 79.61(3) . 7_556 ?
P2 Au2 Au1 132.53(3) . . ?
S1 Au2 Au1 46.63(3) . . ?
Au1 Au2 Au1 86.675(6) 7_556 . ?
P3 Au3 S2 171.68(4) . . ?
P3 Au3 Au3 101.16(3) . 2 ?
S2 Au3 Au3 86.89(3) . 2 ?
P3 Au3 Au4 133.27(3) . . ?
S2 Au3 Au4 47.73(2) . . ?
Au3 Au3 Au4 90.681(4) 2 . ?
P4 Au4 S2 170.83(4) . . ?
P4 Au4 Au4 99.87(3) . 2 ?
S2 Au4 Au4 87.99(3) . 2 ?
P4 Au4 Au3 126.80(3) . . ?
S2 Au4 Au3 47.97(3) . . ?
Au4 Au4 Au3 89.254(4) 2 . ?
C1 S1 Au1 106.45(15) . . ?
C1 S1 Au2 104.00(14) . . ?
Au1 S1 Au2 86.66(4) . . ?
C4 S2 Au4 102.28(14) . . ?
C4 S2 Au3 100.57(15) . . ?
Au4 S2 Au3 84.29(4) . . ?
C131 P1 C121 105.9(2) . . ?
C131 P1 C111 107.3(2) . . ?
C121 P1 C111 106.6(2) . . ?
C131 P1 Au1 109.48(16) . . ?
C121 P1 Au1 117.27(16) . . ?
C111 P1 Au1 109.86(16) . . ?
C311 P3 C321 107.9(2) . . ?
C311 P3 C331 105.3(2) . . ?
C321 P3 C331 105.2(2) . . ?
C311 P3 Au3 116.95(17) . . ?
C321 P3 Au3 111.51(16) . . ?
C331 P3 Au3 109.13(16) . . ?
C221 P2 C211 106.5(2) . . ?
C221 P2 C231 106.3(2) . . ?
C211 P2 C231 106.4(2) . . ?
C221 P2 Au2 112.06(15) . . ?
C211 P2 Au2 110.89(16) . . ?
C231 P2 Au2 114.18(15) . . ?
C421 P4 C431 106.6(2) . . ?
C421 P4 C411 107.4(2) . . ?
C431 P4 C411 106.6(2) . . ?
C421 P4 Au4 115.60(17) . . ?
C431 P4 Au4 112.08(15) . . ?
C411 P4 Au4 108.15(16) . . ?
C6 C1 C2 119.3(4) . . ?
C6 C1 S1 115.7(3) . . ?
C2 C1 S1 125.1(3) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 S2 120.8(3) . . ?
C5 C4 S2 119.7(3) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C112 C111 C116 118.7(5) . . ?
C112 C111 P1 123.0(4) . . ?
C116 C111 P1 118.2(4) . . ?
C111 C112 C113 120.0(5) . . ?
C111 C112 H11A 120.0 . . ?
C113 C112 H11A 120.0 . . ?
C114 C113 C112 121.0(5) . . ?
C114 C113 H11B 119.5 . . ?
C112 C113 H11B 119.5 . . ?
C115 C114 C113 118.2(5) . . ?
C115 C114 C117 120.8(5) . . ?
C113 C114 C117 121.0(5) . . ?
C116 C115 C114 121.2(5) . . ?
C116 C115 H11C 119.4 . . ?
C114 C115 H11C 119.4 . . ?
C115 C116 C111 120.9(5) . . ?
C115 C116 H11D 119.6 . . ?
C111 C116 H11D 119.6 . . ?
C114 C117 H11E 109.5 . . ?
C114 C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C114 C117 H11G 109.5 . . ?
H11E C117 H11G 109.5 . . ?
H11F C117 H11G 109.5 . . ?
C126 C121 C122 119.1(5) . . ?
C126 C121 P1 120.0(4) . . ?
C122 C121 P1 120.9(4) . . ?
C123 C122 C121 120.1(5) . . ?
C123 C122 H12A 119.9 . . ?
C121 C122 H12A 119.9 . . ?
C124 C123 C122 121.7(5) . . ?
C124 C123 H12B 119.1 . . ?
C122 C123 H12B 119.1 . . ?
C123 C124 C125 118.0(5) . . ?
C123 C124 C127 121.6(6) . . ?
C125 C124 C127 120.4(6) . . ?
C124 C125 C126 121.3(5) . . ?
C124 C125 H12C 119.4 . . ?
C126 C125 H12C 119.4 . . ?
C121 C126 C125 119.7(5) . . ?
C121 C126 H12D 120.1 . . ?
C125 C126 H12D 120.1 . . ?
C124 C127 H12E 109.5 . . ?
C124 C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C124 C127 H12G 109.5 . . ?
H12E C127 H12G 109.5 . . ?
H12F C127 H12G 109.5 . . ?
C132 C131 C136 119.0(5) . . ?
C132 C131 P1 119.2(4) . . ?
C136 C131 P1 121.7(4) . . ?
C133 C132 C131 120.2(5) . . ?
C133 C132 H13A 119.9 . . ?
C131 C132 H13A 119.9 . . ?
C134 C133 C132 121.0(5) . . ?
C134 C133 H13B 119.5 . . ?
C132 C133 H13B 119.5 . . ?
C133 C134 C135 118.9(5) . . ?
C133 C134 C137 120.6(6) . . ?
C135 C134 C137 120.4(6) . . ?
C136 C135 C134 120.8(5) . . ?
C136 C135 H13C 119.6 . . ?
C134 C135 H13C 119.6 . . ?
C135 C136 C131 120.0(5) . . ?
C135 C136 H13D 120.0 . . ?
C131 C136 H13D 120.0 . . ?
C134 C137 H13E 109.5 . . ?
C134 C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
C134 C137 H13G 109.5 . . ?
H13E C137 H13G 109.5 . . ?
H13F C137 H13G 109.5 . . ?
C212 C211 C216 119.2(4) . . ?
C212 C211 P2 118.6(4) . . ?
C216 C211 P2 121.9(4) . . ?
C211 C212 C213 120.3(5) . . ?
C211 C212 H21A 119.8 . . ?
C213 C212 H21A 119.8 . . ?
C214 C213 C212 121.1(5) . . ?
C214 C213 H21B 119.4 . . ?
C212 C213 H21B 119.4 . . ?
C213 C214 C215 119.1(4) . . ?
C213 C214 C217 120.7(5) . . ?
C215 C214 C217 120.2(5) . . ?
C214 C215 C216 120.2(4) . . ?
C214 C215 H21C 119.9 . . ?
C216 C215 H21C 119.9 . . ?
C211 C216 C215 120.0(4) . . ?
C211 C216 H21D 120.0 . . ?
C215 C216 H21D 120.0 . . ?
C214 C217 H21E 109.5 . . ?
C214 C217 H21F 109.5 . . ?
H21E C217 H21F 109.5 . . ?
C214 C217 H21G 109.5 . . ?
H21E C217 H21G 109.5 . . ?
H21F C217 H21G 109.5 . . ?
C222 C221 C226 118.0(5) . . ?
C222 C221 P2 121.0(4) . . ?
C226 C221 P2 121.0(4) . . ?
C221 C222 C223 120.7(4) . . ?
C221 C222 H22A 119.6 . . ?
C223 C222 H22A 119.6 . . ?
C224 C223 C222 121.9(5) . . ?
C224 C223 H22B 119.0 . . ?
C222 C223 H22B 119.0 . . ?
C223 C224 C225 117.3(5) . . ?
C223 C224 C227 121.9(5) . . ?
C225 C224 C227 120.8(5) . . ?
C226 C225 C224 120.9(5) . . ?
C226 C225 H22C 119.6 . . ?
C224 C225 H22C 119.6 . . ?
C225 C226 C221 121.1(5) . . ?
C225 C226 H22D 119.4 . . ?
C221 C226 H22D 119.4 . . ?
C224 C227 H22E 109.5 . . ?
C224 C227 H22F 109.5 . . ?
H22E C227 H22F 109.5 . . ?
C224 C227 H22G 109.5 . . ?
H22E C227 H22G 109.5 . . ?
H22F C227 H22G 109.5 . . ?
C232 C231 C236 119.5(5) . . ?
C232 C231 P2 122.6(4) . . ?
C236 C231 P2 117.9(4) . . ?
C231 C232 C233 120.2(5) . . ?
C231 C232 H23A 119.9 . . ?
C233 C232 H23A 119.9 . . ?
C234 C233 C232 120.5(5) . . ?
C234 C233 H23B 119.8 . . ?
C232 C233 H23B 119.8 . . ?
C233 C234 C235 118.8(5) . . ?
C233 C234 C237 120.9(6) . . ?
C235 C234 C237 120.3(5) . . ?
C236 C235 C234 121.2(5) . . ?
C236 C235 H23C 119.4 . . ?
C234 C235 H23C 119.4 . . ?
C235 C236 C231 119.7(5) . . ?
C235 C236 H23D 120.1 . . ?
C231 C236 H23D 120.1 . . ?
C234 C237 H23E 109.5 . . ?
C234 C237 H23F 109.5 . . ?
H23E C237 H23F 109.5 . . ?
C234 C237 H23G 109.5 . . ?
H23E C237 H23G 109.5 . . ?
H23F C237 H23G 109.5 . . ?
C316 C311 C312 118.6(5) . . ?
C316 C311 P3 121.1(4) . . ?
C312 C311 P3 120.2(4) . . ?
C313 C312 C311 119.6(5) . . ?
C313 C312 H31A 120.2 . . ?
C311 C312 H31A 120.2 . . ?
C314 C313 C312 121.9(6) . . ?
C314 C313 H31B 119.0 . . ?
C312 C313 H31B 119.0 . . ?
C315 C314 C313 118.3(5) . . ?
C315 C314 C317 119.4(6) . . ?
C313 C314 C317 122.4(6) . . ?
C314 C315 C316 121.3(6) . . ?
C314 C315 H31C 119.4 . . ?
C316 C315 H31C 119.4 . . ?
C315 C316 C311 120.2(6) . . ?
C315 C316 H31D 119.9 . . ?
C311 C316 H31D 119.9 . . ?
C314 C317 H31E 109.5 . . ?
C314 C317 H31F 109.5 . . ?
H31E C317 H31F 109.5 . . ?
C314 C317 H31G 109.5 . . ?
H31E C317 H31G 109.5 . . ?
H31F C317 H31G 109.5 . . ?
C326 C321 C322 118.6(5) . . ?
C326 C321 P3 124.7(4) . . ?
C322 C321 P3 116.7(4) . . ?
C323 C322 C321 120.7(5) . . ?
C323 C322 H32A 119.6 . . ?
C321 C322 H32A 119.6 . . ?
C322 C323 C324 121.4(6) . . ?
C322 C323 H32B 119.3 . . ?
C324 C323 H32B 119.3 . . ?
C323 C324 C325 117.4(5) . . ?
C323 C324 C327 120.4(7) . . ?
C325 C324 C327 122.2(6) . . ?
C326 C325 C324 122.1(6) . . ?
C326 C325 H32C 118.9 . . ?
C324 C325 H32C 118.9 . . ?
C321 C326 C325 119.7(6) . . ?
C321 C326 H32D 120.2 . . ?
C325 C326 H32D 120.2 . . ?
C324 C327 H32E 109.5 . . ?
C324 C327 H32F 109.5 . . ?
H32E C327 H32F 109.5 . . ?
C324 C327 H32G 109.5 . . ?
H32E C327 H32G 109.5 . . ?
H32F C327 H32G 109.5 . . ?
C332 C331 C336 117.9(5) . . ?
C332 C331 P3 122.3(4) . . ?
C336 C331 P3 119.8(4) . . ?
C331 C332 C333 120.6(5) . . ?
C331 C332 H33A 119.7 . . ?
C333 C332 H33A 119.7 . . ?
C332 C333 C334 121.0(6) . . ?
C332 C333 H33B 119.5 . . ?
C334 C333 H33B 119.5 . . ?
C335 C334 C333 117.9(5) . . ?
C335 C334 C337 120.3(6) . . ?
C333 C334 C337 121.8(6) . . ?
C334 C335 C336 121.6(6) . . ?
C334 C335 H33C 119.2 . . ?
C336 C335 H33C 119.2 . . ?
C335 C336 C331 121.1(6) . . ?
C335 C336 H33D 119.5 . . ?
C331 C336 H33D 119.5 . . ?
C334 C337 H33E 109.5 . . ?
C334 C337 H33F 109.5 . . ?
H33E C337 H33F 109.5 . . ?
C334 C337 H33G 109.5 . . ?
H33E C337 H33G 109.5 . . ?
H33F C337 H33G 109.5 . . ?
C412 C411 C416 118.9(5) . . ?
C412 C411 P4 122.0(4) . . ?
C416 C411 P4 119.1(4) . . ?
C411 C412 C413 120.1(5) . . ?
C411 C412 H41A 119.9 . . ?
C413 C412 H41A 119.9 . . ?
C412 C413 C414 121.2(5) . . ?
C412 C413 H41B 119.4 . . ?
C414 C413 H41B 119.4 . . ?
C415 C414 C413 118.3(5) . . ?
C415 C414 C417 121.2(6) . . ?
C413 C414 C417 120.5(5) . . ?
C414 C415 C416 121.2(5) . . ?
C414 C415 H41C 119.4 . . ?
C416 C415 H41C 119.4 . . ?
C411 C416 C415 120.3(5) . . ?
C411 C416 H41D 119.8 . . ?
C415 C416 H41D 119.8 . . ?
C414 C417 H41E 109.5 . . ?
C414 C417 H41F 109.5 . . ?
H41E C417 H41F 109.5 . . ?
C414 C417 H41G 109.5 . . ?
H41E C417 H41G 109.5 . . ?
H41F C417 H41G 109.5 . . ?
C422 C421 C426 118.2(5) . . ?
C422 C421 P4 122.2(4) . . ?
C426 C421 P4 119.5(4) . . ?
C421 C422 C423 120.8(5) . . ?
C421 C422 H42A 119.6 . . ?
C423 C422 H42A 119.6 . . ?
C424 C423 C422 120.7(5) . . ?
C424 C423 H42B 119.6 . . ?
C422 C423 H42B 119.6 . . ?
C425 C424 C423 117.9(5) . . ?
C425 C424 C427 121.5(6) . . ?
C423 C424 C427 120.6(5) . . ?
C426 C425 C424 121.7(5) . . ?
C426 C425 H42C 119.1 . . ?
C424 C425 H42C 119.1 . . ?
C425 C426 C421 120.6(5) . . ?
C425 C426 H42D 119.7 . . ?
C421 C426 H42D 119.7 . . ?
C424 C427 H42E 109.5 . . ?
C424 C427 H42F 109.5 . . ?
H42E C427 H42F 109.5 . . ?
C424 C427 H42G 109.5 . . ?
H42E C427 H42G 109.5 . . ?
H42F C427 H42G 109.5 . . ?
C432 C431 C436 119.5(4) . . ?
C432 C431 P4 119.2(4) . . ?
C436 C431 P4 121.0(4) . . ?
C433 C432 C431 119.8(5) . . ?
C433 C432 H43A 120.1 . . ?
C431 C432 H43A 120.1 . . ?
C432 C433 C434 122.0(5) . . ?
C432 C433 H43B 119.0 . . ?
C434 C433 H43B 119.0 . . ?
C433 C434 C435 117.7(5) . . ?
C433 C434 C437 122.4(6) . . ?
C435 C434 C437 119.8(5) . . ?
C434 C435 C436 120.9(5) . . ?
C434 C435 H43C 119.6 . . ?
C436 C435 H43C 119.6 . . ?
C431 C436 C435 120.0(5) . . ?
C431 C436 H43D 120.0 . . ?
C435 C436 H43D 120.0 . . ?
C434 C437 H43E 109.5 . . ?
C434 C437 H43F 109.5 . . ?
H43E C437 H43F 109.5 . . ?
C434 C437 H43G 109.5 . . ?
H43E C437 H43G 109.5 . . ?
H43F C437 H43G 109.5 . . ?
F14 B1 F11 109.7(5) . . ?
F14 B1 F13 110.8(6) . . ?
F11 B1 F13 108.0(5) . . ?
F14 B1 F12 110.7(6) . . ?
F11 B1 F12 108.0(6) . . ?
F13 B1 F12 109.7(5) . . ?
F24 B2 F23 111.9(15) . . ?
F24 B2 F21 107.0(13) . . ?
F23 B2 F21 109.1(9) . . ?
F24 B2 F22 105.7(10) . . ?
F23 B2 F22 114.1(10) . . ?
F21 B2 F22 108.8(13) . . ?
Cl1 C01 Cl2 116.0(8) . . ?
Cl1 C01 H01A 108.3 . . ?
Cl2 C01 H01A 108.3 . . ?
Cl1 C01 H01B 108.3 . . ?
Cl2 C01 H01B 108.3 . . ?
H01A C01 H01B 107.4 . . ?
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 2.2766(12) . ?
Au1 S1 2.3366(11) . ?
Au1 Au2 3.1626(2) 7_556 ?
Au1 Au2 3.2091(2) . ?
Au2 P2 2.2741(11) . ?
Au2 S1 2.3401(11) . ?
Au2 Au1 3.1626(2) 7_556 ?
Au3 P3 2.2792(12) . ?
Au3 S2 2.3595(11) . ?
Au3 Au3 2.9684(3) 2 ?
Au3 Au4 3.1607(2) . ?
Au4 P4 2.2784(12) . ?
Au4 S2 2.3506(10) . ?
Au4 Au4 3.0471(3) 2 ?
S1 C1 1.801(4) . ?
S2 C4 1.806(4) . ?
P1 C131 1.805(5) . ?
P1 C121 1.814(5) . ?
P1 C111 1.819(5) . ?
P3 C311 1.809(5) . ?
P3 C321 1.811(5) . ?
P3 C331 1.813(5) . ?
P2 C221 1.806(5) . ?
P2 C211 1.812(4) . ?
P2 C231 1.817(5) . ?
P4 C421 1.808(5) . ?
P4 C431 1.816(5) . ?
P4 C411 1.817(5) . ?
C1 C6 1.384(6) . ?
C1 C2 1.390(6) . ?
C2 C3 1.374(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(7) . ?
C5 C6 1.384(7) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C111 C112 1.384(7) . ?
C111 C116 1.397(7) . ?
C112 C113 1.397(7) . ?
C112 H11A 0.9500 . ?
C113 C114 1.391(7) . ?
C113 H11B 0.9500 . ?
C114 C115 1.388(8) . ?
C114 C117 1.511(8) . ?
C115 C116 1.371(8) . ?
C115 H11C 0.9500 . ?
C116 H11D 0.9500 . ?
C117 H11E 0.9800 . ?
C117 H11F 0.9800 . ?
C117 H11G 0.9800 . ?
C121 C126 1.393(7) . ?
C121 C122 1.395(7) . ?
C122 C123 1.392(7) . ?
C122 H12A 0.9500 . ?
C123 C124 1.382(8) . ?
C123 H12B 0.9500 . ?
C124 C125 1.393(9) . ?
C124 C127 1.508(7) . ?
C125 C126 1.405(7) . ?
C125 H12C 0.9500 . ?
C126 H12D 0.9500 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C127 H12G 0.9800 . ?
C131 C132 1.393(7) . ?
C131 C136 1.396(7) . ?
C132 C133 1.384(8) . ?
C132 H13A 0.9500 . ?
C133 C134 1.373(8) . ?
C133 H13B 0.9500 . ?
C134 C135 1.397(9) . ?
C134 C137 1.518(8) . ?
C135 C136 1.377(8) . ?
C135 H13C 0.9500 . ?
C136 H13D 0.9500 . ?
C137 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C137 H13G 0.9800 . ?
C211 C212 1.388(7) . ?
C211 C216 1.397(6) . ?
C212 C213 1.389(7) . ?
C212 H21A 0.9500 . ?
C213 C214 1.377(7) . ?
C213 H21B 0.9500 . ?
C214 C215 1.399(7) . ?
C214 C217 1.519(7) . ?
C215 C216 1.399(7) . ?
C215 H21C 0.9500 . ?
C216 H21D 0.9500 . ?
C217 H21E 0.9800 . ?
C217 H21F 0.9800 . ?
C217 H21G 0.9800 . ?
C221 C222 1.382(6) . ?
C221 C226 1.397(6) . ?
C222 C223 1.385(7) . ?
C222 H22A 0.9500 . ?
C223 C224 1.381(7) . ?
C223 H22B 0.9500 . ?
C224 C225 1.404(8) . ?
C224 C227 1.507(8) . ?
C225 C226 1.378(7) . ?
C225 H22C 0.9500 . ?
C226 H22D 0.9500 . ?
C227 H22E 0.9800 . ?
C227 H22F 0.9800 . ?
C227 H22G 0.9800 . ?
C231 C232 1.392(7) . ?
C231 C236 1.393(7) . ?
C232 C233 1.403(7) . ?
C232 H23A 0.9500 . ?
C233 C234 1.385(8) . ?
C233 H23B 0.9500 . ?
C234 C235 1.394(8) . ?
C234 C237 1.519(8) . ?
C235 C236 1.392(8) . ?
C235 H23C 0.9500 . ?
C236 H23D 0.9500 . ?
C237 H23E 0.9800 . ?
C237 H23F 0.9800 . ?
C237 H23G 0.9800 . ?
C311 C316 1.398(8) . ?
C311 C312 1.401(7) . ?
C312 C313 1.384(8) . ?
C312 H31A 0.9500 . ?
C313 C314 1.382(9) . ?
C313 H31B 0.9500 . ?
C314 C315 1.381(9) . ?
C314 C317 1.516(8) . ?
C315 C316 1.388(8) . ?
C315 H31C 0.9500 . ?
C316 H31D 0.9500 . ?
C317 H31E 0.9800 . ?
C317 H31F 0.9800 . ?
C317 H31G 0.9800 . ?
C321 C326 1.387(7) . ?
C321 C322 1.398(7) . ?
C322 C323 1.382(8) . ?
C322 H32A 0.9500 . ?
C323 C324 1.385(9) . ?
C323 H32B 0.9500 . ?
C324 C325 1.392(10) . ?
C324 C327 1.497(9) . ?
C325 C326 1.389(8) . ?
C325 H32C 0.9500 . ?
C326 H32D 0.9500 . ?
C327 H32E 0.9800 . ?
C327 H32F 0.9800 . ?
C327 H32G 0.9800 . ?
C331 C332 1.373(7) . ?
C331 C336 1.388(7) . ?
C332 C333 1.389(8) . ?
C332 H33A 0.9500 . ?
C333 C334 1.388(9) . ?
C333 H33B 0.9500 . ?
C334 C335 1.359(9) . ?
C334 C337 1.526(8) . ?
C335 C336 1.373(8) . ?
C335 H33C 0.9500 . ?
C336 H33D 0.9500 . ?
C337 H33E 0.9800 . ?
C337 H33F 0.9800 . ?
C337 H33G 0.9800 . ?
C411 C412 1.391(7) . ?
C411 C416 1.393(7) . ?
C412 C413 1.395(8) . ?
C412 H41A 0.9500 . ?
C413 C414 1.397(8) . ?
C413 H41B 0.9500 . ?
C414 C415 1.377(8) . ?
C414 C417 1.508(8) . ?
C415 C416 1.400(7) . ?
C415 H41C 0.9500 . ?
C416 H41D 0.9500 . ?
C417 H41E 0.9800 . ?
C417 H41F 0.9800 . ?
C417 H41G 0.9800 . ?
C421 C422 1.391(7) . ?
C421 C426 1.399(7) . ?
C422 C423 1.395(7) . ?
C422 H42A 0.9500 . ?
C423 C424 1.394(8) . ?
C423 H42B 0.9500 . ?
C424 C425 1.390(8) . ?
C424 C427 1.516(8) . ?
C425 C426 1.378(8) . ?
C425 H42C 0.9500 . ?
C426 H42D 0.9500 . ?
C427 H42E 0.9800 . ?
C427 H42F 0.9800 . ?
C427 H42G 0.9800 . ?
C431 C432 1.390(7) . ?
C431 C436 1.392(6) . ?
C432 C433 1.379(7) . ?
C432 H43A 0.9500 . ?
C433 C434 1.394(8) . ?
C433 H43B 0.9500 . ?
C434 C435 1.397(8) . ?
C434 C437 1.501(8) . ?
C435 C436 1.396(7) . ?
C435 H43C 0.9500 . ?
C436 H43D 0.9500 . ?
C437 H43E 0.9800 . ?
C437 H43F 0.9800 . ?
C437 H43G 0.9800 . ?
B1 F14 1.381(8) . ?
B1 F11 1.386(8) . ?
B1 F13 1.385(9) . ?
B1 F12 1.399(8) . ?
B2 F24 1.294(16) . ?
B2 F23 1.302(14) . ?
B2 F21 1.340(14) . ?
B2 F22 1.375(14) . ?
C01 Cl1 1.704(14) . ?
C01 Cl2 1.727(15) . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
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
P1 Au1 Au2 P2 3.85(6) . . . . ?
S1 Au1 Au2 P2 172.71(5) . . . . ?
Au2 Au1 Au2 P2 -108.46(4) 7_556 . . . ?
P1 Au1 Au2 S1 -168.86(5) . . . . ?
Au2 Au1 Au2 S1 78.84(3) 7_556 . . . ?
P1 Au1 Au2 Au1 112.30(4) . . . 7_556 ?
S1 Au1 Au2 Au1 -78.84(3) . . . 7_556 ?
Au2 Au1 Au2 Au1 0.0 7_556 . . 7_556 ?
P3 Au3 Au4 P4 1.49(5) . . . . ?
S2 Au3 Au4 P4 170.23(5) . . . . ?
Au3 Au3 Au4 P4 -104.59(4) 2 . . . ?
P3 Au3 Au4 S2 -168.74(5) . . . . ?
Au3 Au3 Au4 S2 85.17(3) 2 . . . ?
P3 Au3 Au4 Au4 103.29(4) . . . 2 ?
S2 Au3 Au4 Au4 -87.97(3) . . . 2 ?
Au3 Au3 Au4 Au4 -2.798(9) 2 . . 2 ?
P1 Au1 S1 C1 -28.1(3) . . . . ?
Au2 Au1 S1 C1 156.27(15) 7_556 . . . ?
Au2 Au1 S1 C1 -103.62(15) . . . . ?
P1 Au1 S1 Au2 75.5(3) . . . . ?
Au2 Au1 S1 Au2 -100.12(2) 7_556 . . . ?
P2 Au2 S1 C1 22.6(5) . . . . ?
Au1 Au2 S1 C1 -158.59(15) 7_556 . . . ?
Au1 Au2 S1 C1 106.12(15) . . . . ?
P2 Au2 S1 Au1 -83.5(4) . . . . ?
Au1 Au2 S1 Au1 95.28(2) 7_556 . . . ?
P4 Au4 S2 C4 41.1(3) . . . . ?
Au4 Au4 S2 C4 -169.59(15) 2 . . . ?
Au3 Au4 S2 C4 99.61(15) . . . . ?
P4 Au4 S2 Au3 -58.5(3) . . . . ?
Au4 Au4 S2 Au3 90.80(2) 2 . . . ?
P3 Au3 S2 C4 -0.7(3) . . . . ?
Au3 Au3 S2 C4 164.78(14) 2 . . . ?
Au4 Au3 S2 C4 -101.46(14) . . . . ?
P3 Au3 S2 Au4 100.7(3) . . . . ?
Au3 Au3 S2 Au4 -93.75(2) 2 . . . ?
S1 Au1 P1 C131 63.0(3) . . . . ?
Au2 Au1 P1 C131 -121.47(16) 7_556 . . . ?
Au2 Au1 P1 C131 131.08(16) . . . . ?
S1 Au1 P1 C121 -176.4(3) . . . . ?
Au2 Au1 P1 C121 -0.91(19) 7_556 . . . ?
Au2 Au1 P1 C121 -108.36(19) . . . . ?
S1 Au1 P1 C111 -54.6(3) . . . . ?
Au2 Au1 P1 C111 120.91(16) 7_556 . . . ?
Au2 Au1 P1 C111 13.46(17) . . . . ?
S2 Au3 P3 C311 144.5(3) . . . . ?
Au3 Au3 P3 C311 -20.73(19) 2 . . . ?
Au4 Au3 P3 C311 -122.41(19) . . . . ?
S2 Au3 P3 C321 -90.6(3) . . . . ?
Au3 Au3 P3 C321 104.11(17) 2 . . . ?
Au4 Au3 P3 C321 2.44(18) . . . . ?
S2 Au3 P3 C331 25.2(4) . . . . ?
Au3 Au3 P3 C331 -140.09(17) 2 . . . ?
Au4 Au3 P3 C331 118.23(17) . . . . ?
S1 Au2 P2 C221 97.7(5) . . . . ?
Au1 Au2 P2 C221 -81.13(16) 7_556 . . . ?
Au1 Au2 P2 C221 19.10(17) . . . . ?
S1 Au2 P2 C211 -21.3(5) . . . . ?
Au1 Au2 P2 C211 159.96(16) 7_556 . . . ?
Au1 Au2 P2 C211 -99.81(17) . . . . ?
S1 Au2 P2 C231 -141.4(4) . . . . ?
Au1 Au2 P2 C231 39.79(17) 7_556 . . . ?
Au1 Au2 P2 C231 140.02(17) . . . . ?
S2 Au4 P4 C421 -128.8(3) . . . . ?
Au4 Au4 P4 C421 82.39(17) 2 . . . ?
Au3 Au4 P4 C421 178.92(16) . . . . ?
S2 Au4 P4 C431 108.7(3) . . . . ?
Au4 Au4 P4 C431 -40.05(18) 2 . . . ?
Au3 Au4 P4 C431 56.47(18) . . . . ?
S2 Au4 P4 C411 -8.4(3) . . . . ?
Au4 Au4 P4 C411 -157.24(17) 2 . . . ?
Au3 Au4 P4 C411 -60.71(17) . . . . ?
Au1 S1 C1 C6 -138.0(4) . . . . ?
Au2 S1 C1 C6 131.3(4) . . . . ?
Au1 S1 C1 C2 42.6(4) . . . . ?
Au2 S1 C1 C2 -48.1(4) . . . . ?
C6 C1 C2 C3 -1.4(8) . . . . ?
S1 C1 C2 C3 177.9(4) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C3 C4 C5 1.6(8) . . . . ?
C2 C3 C4 S2 177.8(4) . . . . ?
Au4 S2 C4 C3 51.3(4) . . . . ?
Au3 S2 C4 C3 137.7(4) . . . . ?
Au4 S2 C4 C5 -132.5(4) . . . . ?
Au3 S2 C4 C5 -46.1(4) . . . . ?
C3 C4 C5 C6 -3.1(9) . . . . ?
S2 C4 C5 C6 -179.4(5) . . . . ?
C2 C1 C6 C5 -0.1(8) . . . . ?
S1 C1 C6 C5 -179.6(5) . . . . ?
C4 C5 C6 C1 2.4(9) . . . . ?
C131 P1 C111 C112 97.4(4) . . . . ?
C121 P1 C111 C112 -15.6(5) . . . . ?
Au1 P1 C111 C112 -143.6(4) . . . . ?
C131 P1 C111 C116 -81.0(4) . . . . ?
C121 P1 C111 C116 166.0(4) . . . . ?
Au1 P1 C111 C116 38.0(4) . . . . ?
C116 C111 C112 C113 -0.8(7) . . . . ?
P1 C111 C112 C113 -179.2(4) . . . . ?
C111 C112 C113 C114 0.3(8) . . . . ?
C112 C113 C114 C115 0.0(8) . . . . ?
C112 C113 C114 C117 -179.7(5) . . . . ?
C113 C114 C115 C116 0.2(8) . . . . ?
C117 C114 C115 C116 179.9(6) . . . . ?
C114 C115 C116 C111 -0.7(9) . . . . ?
C112 C111 C116 C115 1.0(8) . . . . ?
P1 C111 C116 C115 179.4(4) . . . . ?
C131 P1 C121 C126 -177.3(4) . . . . ?
C111 P1 C121 C126 -63.3(5) . . . . ?
Au1 P1 C121 C126 60.2(5) . . . . ?
C131 P1 C121 C122 2.5(5) . . . . ?
C111 P1 C121 C122 116.5(4) . . . . ?
Au1 P1 C121 C122 -120.0(4) . . . . ?
C126 C121 C122 C123 -0.4(8) . . . . ?
P1 C121 C122 C123 179.8(4) . . . . ?
C121 C122 C123 C124 0.8(8) . . . . ?
C122 C123 C124 C125 -0.7(8) . . . . ?
C122 C123 C124 C127 178.9(5) . . . . ?
C123 C124 C125 C126 0.3(9) . . . . ?
C127 C124 C125 C126 -179.2(6) . . . . ?
C122 C121 C126 C125 0.0(8) . . . . ?
P1 C121 C126 C125 179.8(4) . . . . ?
C124 C125 C126 C121 0.0(9) . . . . ?
C121 P1 C131 C132 -95.2(4) . . . . ?
C111 P1 C131 C132 151.3(4) . . . . ?
Au1 P1 C131 C132 32.1(4) . . . . ?
C121 P1 C131 C136 81.4(4) . . . . ?
C111 P1 C131 C136 -32.1(5) . . . . ?
Au1 P1 C131 C136 -151.3(4) . . . . ?
C136 C131 C132 C133 0.8(7) . . . . ?
P1 C131 C132 C133 177.5(4) . . . . ?
C131 C132 C133 C134 -0.1(8) . . . . ?
C132 C133 C134 C135 -0.9(8) . . . . ?
C132 C133 C134 C137 177.2(5) . . . . ?
C133 C134 C135 C136 1.3(8) . . . . ?
C137 C134 C135 C136 -176.8(6) . . . . ?
C134 C135 C136 C131 -0.7(8) . . . . ?
C132 C131 C136 C135 -0.4(8) . . . . ?
P1 C131 C136 C135 -177.0(4) . . . . ?
C221 P2 C211 C212 -87.3(4) . . . . ?
C231 P2 C211 C212 159.6(4) . . . . ?
Au2 P2 C211 C212 34.9(4) . . . . ?
C221 P2 C211 C216 87.6(4) . . . . ?
C231 P2 C211 C216 -25.6(5) . . . . ?
Au2 P2 C211 C216 -150.2(4) . . . . ?
C216 C211 C212 C213 -0.9(8) . . . . ?
P2 C211 C212 C213 174.2(4) . . . . ?
C211 C212 C213 C214 -0.3(8) . . . . ?
C212 C213 C214 C215 1.5(8) . . . . ?
C212 C213 C214 C217 -176.8(5) . . . . ?
C213 C214 C215 C216 -1.4(7) . . . . ?
C217 C214 C215 C216 176.8(5) . . . . ?
C212 C211 C216 C215 0.9(7) . . . . ?
P2 C211 C216 C215 -174.0(4) . . . . ?
C214 C215 C216 C211 0.2(7) . . . . ?
C211 P2 C221 C222 134.0(4) . . . . ?
C231 P2 C221 C222 -112.9(4) . . . . ?
Au2 P2 C221 C222 12.5(4) . . . . ?
C211 P2 C221 C226 -47.1(5) . . . . ?
C231 P2 C221 C226 66.1(5) . . . . ?
Au2 P2 C221 C226 -168.6(4) . . . . ?
C226 C221 C222 C223 0.2(7) . . . . ?
P2 C221 C222 C223 179.1(4) . . . . ?
C221 C222 C223 C224 -0.7(8) . . . . ?
C222 C223 C224 C225 0.0(8) . . . . ?
C222 C223 C224 C227 179.4(6) . . . . ?
C223 C224 C225 C226 1.2(9) . . . . ?
C227 C224 C225 C226 -178.2(6) . . . . ?
C224 C225 C226 C221 -1.8(9) . . . . ?
C222 C221 C226 C225 1.1(8) . . . . ?
P2 C221 C226 C225 -177.9(5) . . . . ?
C221 P2 C231 C232 6.7(5) . . . . ?
C211 P2 C231 C232 120.0(4) . . . . ?
Au2 P2 C231 C232 -117.3(4) . . . . ?
C221 P2 C231 C236 -173.3(4) . . . . ?
C211 P2 C231 C236 -60.1(4) . . . . ?
Au2 P2 C231 C236 62.6(4) . . . . ?
C236 C231 C232 C233 1.5(8) . . . . ?
P2 C231 C232 C233 -178.6(4) . . . . ?
C231 C232 C233 C234 -0.1(8) . . . . ?
C232 C233 C234 C235 -0.9(8) . . . . ?
C232 C233 C234 C237 179.0(6) . . . . ?
C233 C234 C235 C236 0.5(9) . . . . ?
C237 C234 C235 C236 -179.4(6) . . . . ?
C234 C235 C236 C231 0.9(8) . . . . ?
C232 C231 C236 C235 -1.9(8) . . . . ?
P2 C231 C236 C235 178.2(4) . . . . ?
C321 P3 C311 C316 127.5(5) . . . . ?
C331 P3 C311 C316 15.5(5) . . . . ?
Au3 P3 C311 C316 -105.9(4) . . . . ?
C321 P3 C311 C312 -53.8(5) . . . . ?
C331 P3 C311 C312 -165.8(4) . . . . ?
Au3 P3 C311 C312 72.9(4) . . . . ?
C316 C311 C312 C313 -3.7(8) . . . . ?
P3 C311 C312 C313 177.5(4) . . . . ?
C311 C312 C313 C314 2.8(9) . . . . ?
C312 C313 C314 C315 0.5(9) . . . . ?
C312 C313 C314 C317 179.7(6) . . . . ?
C313 C314 C315 C316 -2.7(10) . . . . ?
C317 C314 C315 C316 178.1(6) . . . . ?
C314 C315 C316 C311 1.6(10) . . . . ?
C312 C311 C316 C315 1.6(9) . . . . ?
P3 C311 C316 C315 -179.6(5) . . . . ?
C311 P3 C321 C326 -6.9(5) . . . . ?
C331 P3 C321 C326 105.2(5) . . . . ?
Au3 P3 C321 C326 -136.6(4) . . . . ?
C311 P3 C321 C322 174.3(4) . . . . ?
C331 P3 C321 C322 -73.6(4) . . . . ?
Au3 P3 C321 C322 44.5(4) . . . . ?
C326 C321 C322 C323 -1.7(8) . . . . ?
P3 C321 C322 C323 177.3(4) . . . . ?
C321 C322 C323 C324 3.2(8) . . . . ?
C322 C323 C324 C325 -1.5(8) . . . . ?
C322 C323 C324 C327 176.0(6) . . . . ?
C323 C324 C325 C326 -1.6(9) . . . . ?
C327 C324 C325 C326 -179.1(6) . . . . ?
C322 C321 C326 C325 -1.3(8) . . . . ?
P3 C321 C326 C325 179.8(5) . . . . ?
C324 C325 C326 C321 3.0(10) . . . . ?
C311 P3 C331 C332 80.4(6) . . . . ?
C321 P3 C331 C332 -33.5(6) . . . . ?
Au3 P3 C331 C332 -153.2(5) . . . . ?
C311 P3 C331 C336 -100.8(5) . . . . ?
C321 P3 C331 C336 145.3(5) . . . . ?
Au3 P3 C331 C336 25.5(5) . . . . ?
C336 C331 C332 C333 -0.2(11) . . . . ?
P3 C331 C332 C333 178.6(6) . . . . ?
C331 C332 C333 C334 -1.2(13) . . . . ?
C332 C333 C334 C335 2.6(12) . . . . ?
C332 C333 C334 C337 -179.2(8) . . . . ?
C333 C334 C335 C336 -2.6(12) . . . . ?
C337 C334 C335 C336 179.1(8) . . . . ?
C334 C335 C336 C331 1.3(12) . . . . ?
C332 C331 C336 C335 0.2(10) . . . . ?
P3 C331 C336 C335 -178.6(6) . . . . ?
C421 P4 C411 C412 -68.5(5) . . . . ?
C431 P4 C411 C412 45.5(5) . . . . ?
Au4 P4 C411 C412 166.1(4) . . . . ?
C421 P4 C411 C416 109.2(4) . . . . ?
C431 P4 C411 C416 -136.8(4) . . . . ?
Au4 P4 C411 C416 -16.2(4) . . . . ?
C416 C411 C412 C413 0.4(8) . . . . ?
P4 C411 C412 C413 178.1(4) . . . . ?
C411 C412 C413 C414 0.9(9) . . . . ?
C412 C413 C414 C415 -2.1(9) . . . . ?
C412 C413 C414 C417 178.4(6) . . . . ?
C413 C414 C415 C416 2.0(9) . . . . ?
C417 C414 C415 C416 -178.5(5) . . . . ?
C412 C411 C416 C415 -0.5(8) . . . . ?
P4 C411 C416 C415 -178.3(4) . . . . ?
C414 C415 C416 C411 -0.7(8) . . . . ?
C431 P4 C421 C422 -42.0(5) . . . . ?
C411 P4 C421 C422 71.9(4) . . . . ?
Au4 P4 C421 C422 -167.3(4) . . . . ?
C431 P4 C421 C426 142.5(4) . . . . ?
C411 P4 C421 C426 -103.6(4) . . . . ?
Au4 P4 C421 C426 17.2(4) . . . . ?
C426 C421 C422 C423 -1.3(8) . . . . ?
P4 C421 C422 C423 -176.9(4) . . . . ?
C421 C422 C423 C424 0.5(8) . . . . ?
C422 C423 C424 C425 0.6(8) . . . . ?
C422 C423 C424 C427 179.9(5) . . . . ?
C423 C424 C425 C426 -0.9(8) . . . . ?
C427 C424 C425 C426 179.8(6) . . . . ?
C424 C425 C426 C421 0.0(9) . . . . ?
C422 C421 C426 C425 1.1(8) . . . . ?
P4 C421 C426 C425 176.8(4) . . . . ?
C421 P4 C431 C432 154.3(4) . . . . ?
C411 P4 C431 C432 39.9(4) . . . . ?
Au4 P4 C431 C432 -78.2(4) . . . . ?
C421 P4 C431 C436 -32.1(4) . . . . ?
C411 P4 C431 C436 -146.5(4) . . . . ?
Au4 P4 C431 C436 95.3(4) . . . . ?
C436 C431 C432 C433 -0.2(8) . . . . ?
P4 C431 C432 C433 173.5(4) . . . . ?
C431 C432 C433 C434 -0.2(8) . . . . ?
C432 C433 C434 C435 0.6(8) . . . . ?
C432 C433 C434 C437 179.8(6) . . . . ?
C433 C434 C435 C436 -0.5(8) . . . . ?
C437 C434 C435 C436 -179.7(6) . . . . ?
C432 C431 C436 C435 0.2(7) . . . . ?
P4 C431 C436 C435 -173.3(4) . . . . ?
C434 C435 C436 C431 0.1(8) . . . . ?
