#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:26:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179377 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/74/4327410.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_4327410
loop_
_publ_author_name
'José Vicente'
'Pablo González-Herrero'
'Yolanda García-Sánchez'
'Peter G. Jones'
'Manuel Bardají'
_publ_section_title
;
 (Fluoren-9-ylidene)methanedithiolato Complexes of Gold: Synthesis,
 Luminescence, and Charge-Transfer Adducts1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7516
_journal_page_last               7531
_journal_paper_doi               10.1021/ic049132+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C28.67 H43.33 Au2 Cl1.33 P2 S2'
_chemical_formula_weight         955.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.674(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   29.0247(16)
_cell_length_b                   17.3765(11)
_cell_length_c                   21.5570(12)
_cell_measurement_reflns_used    7811
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.2
_cell_volume                     10237.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- & φ-scan'
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            201885
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    8.93
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       prism
_exptl_crystal_F_000             5496
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         29911
_refine_ls_number_restraints     685
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0234P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                21519
_reflns_number_total             29911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0491322Bsi20040702_065505_2.cif
_cod_data_source_block           erwaweg
_cod_original_cell_volume        10237.5(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327410
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.500901(5) 0.834873(8) 0.305161(7) 0.01992(3) Uani 1 1 d . . .
Au2 Au 0.483428(5) 0.746886(8) 0.179607(7) 0.02090(3) Uani 1 1 d . . .
S1 S 0.51682(3) 0.70962(5) 0.34462(5) 0.0229(2) Uani 1 1 d . . .
S2 S 0.56500(3) 0.72458(5) 0.24135(4) 0.02085(19) Uani 1 1 d . . .
P1 P 0.48798(4) 0.95942(6) 0.27504(5) 0.0255(2) Uani 1 1 d . . .
P2 P 0.40848(4) 0.75664(6) 0.10149(5) 0.0236(2) Uani 1 1 d . . .
C1 C 0.65796(12) 0.6177(2) 0.27877(17) 0.0183(7) Uani 1 1 d U . .
H1 H 0.6441 0.6595 0.2502 0.022 Uiso 1 1 calc R . .
C2 C 0.69467(13) 0.5729(2) 0.26755(18) 0.0206(8) Uani 1 1 d U . .
C3 C 0.71494(13) 0.5121(2) 0.31028(18) 0.0233(8) Uani 1 1 d U . .
H3 H 0.7393 0.4808 0.3026 0.028 Uiso 1 1 calc R . .
C4 C 0.70005(13) 0.4965(2) 0.36368(18) 0.0208(8) Uani 1 1 d U . .
H4 H 0.7145 0.4552 0.3925 0.025 Uiso 1 1 calc R . .
C4A C 0.66412(12) 0.54123(19) 0.37516(17) 0.0173(7) Uani 1 1 d U . .
C4B C 0.64381(12) 0.54032(19) 0.42822(17) 0.0173(7) Uani 1 1 d U . .
C5 C 0.65507(13) 0.4945(2) 0.48407(18) 0.0217(8) Uani 1 1 d U . .
H5 H 0.6776 0.4532 0.4902 0.026 Uiso 1 1 calc R . .
C6 C 0.63327(13) 0.5094(2) 0.53049(19) 0.0239(8) Uani 1 1 d U . .
H6 H 0.6412 0.4780 0.5687 0.029 Uiso 1 1 calc R . .
C7 C 0.59968(13) 0.5696(2) 0.52288(18) 0.0232(8) Uani 1 1 d U . .
C8 C 0.58703(13) 0.6131(2) 0.46509(17) 0.0203(8) Uani 1 1 d U . .
H8 H 0.5635 0.6530 0.4584 0.024 Uiso 1 1 calc R . .
C8A C 0.60827(12) 0.59919(19) 0.41731(17) 0.0159(7) Uani 1 1 d U . .
C9 C 0.60274(12) 0.63703(19) 0.35279(16) 0.0156(7) Uani 1 1 d U . .
C9A C 0.64156(12) 0.60192(19) 0.33098(17) 0.0160(7) Uani 1 1 d U . .
C10 C 0.56626(12) 0.68546(19) 0.31735(17) 0.0177(7) Uani 1 1 d U . .
C11 C 0.71004(14) 0.5914(2) 0.20784(19) 0.0260(8) Uani 1 1 d U . .
C12 C 0.75276(14) 0.5410(2) 0.2053(2) 0.0327(10) Uani 1 1 d U . .
H12A H 0.7808 0.5481 0.2458 0.039 Uiso 1 1 calc R . .
H12B H 0.7620 0.5558 0.1672 0.039 Uiso 1 1 calc R . .
H12C H 0.7427 0.4868 0.2011 0.039 Uiso 1 1 calc R . .
C13 C 0.66631(15) 0.5776(3) 0.1442(2) 0.0416(12) Uani 1 1 d U . .
H13A H 0.6568 0.5232 0.1416 0.050 Uiso 1 1 calc R . .
H13B H 0.6756 0.5911 0.1060 0.050 Uiso 1 1 calc R . .
H13C H 0.6387 0.6097 0.1448 0.050 Uiso 1 1 calc R . .
C14 C 0.72614(18) 0.6765(2) 0.2105(2) 0.0456(12) Uani 1 1 d U . .
H14A H 0.6991 0.7099 0.2111 0.055 Uiso 1 1 calc R . .
H14B H 0.7352 0.6883 0.1717 0.055 Uiso 1 1 calc R . .
H14C H 0.7543 0.6852 0.2505 0.055 Uiso 1 1 calc R . .
C15 C 0.58049(15) 0.5935(3) 0.5782(2) 0.0337(10) Uani 1 1 d U . .
C16 C 0.52584(16) 0.6093(3) 0.5520(2) 0.0485(13) Uani 1 1 d U . .
H16A H 0.5084 0.5621 0.5327 0.058 Uiso 1 1 calc R . .
H16B H 0.5189 0.6495 0.5182 0.058 Uiso 1 1 calc R . .
H16C H 0.5150 0.6264 0.5882 0.058 Uiso 1 1 calc R . .
C17 C 0.5905(2) 0.5333(3) 0.6325(3) 0.0619(16) Uani 1 1 d U . .
H17A H 0.6257 0.5229 0.6505 0.074 Uiso 1 1 calc R . .
H17B H 0.5730 0.4857 0.6144 0.074 Uiso 1 1 calc R . .
H17C H 0.5791 0.5525 0.6676 0.074 Uiso 1 1 calc R . .
C18 C 0.60642(19) 0.6684(3) 0.6087(2) 0.0531(13) Uani 1 1 d U . .
H18A H 0.5954 0.6841 0.6451 0.064 Uiso 1 1 calc R . .
H18B H 0.5986 0.7089 0.5752 0.064 Uiso 1 1 calc R . .
H18C H 0.6419 0.6600 0.6255 0.064 Uiso 1 1 calc R . .
C19 C 0.46773(16) 0.9737(2) 0.1873(2) 0.0364(11) Uani 1 1 d . . .
H19A H 0.4909 0.9492 0.1692 0.044 Uiso 1 1 calc R . .
H19B H 0.4661 1.0290 0.1777 0.044 Uiso 1 1 calc R . .
H19C H 0.4352 0.9508 0.1673 0.044 Uiso 1 1 calc R . .
C20 C 0.44289(17) 1.0069(2) 0.3021(2) 0.0408(12) Uani 1 1 d . . .
H20A H 0.4518 1.0015 0.3499 0.049 Uiso 1 1 calc R . .
H20B H 0.4108 0.9834 0.2805 0.049 Uiso 1 1 calc R . .
H20C H 0.4415 1.0616 0.2905 0.049 Uiso 1 1 calc R . .
C21 C 0.54154(17) 1.0193(3) 0.3045(3) 0.0522(14) Uani 1 1 d . . .
H21A H 0.5555 1.0154 0.3526 0.063 Uiso 1 1 calc R . .
H21B H 0.5325 1.0729 0.2920 0.063 Uiso 1 1 calc R . .
H21C H 0.5658 1.0022 0.2849 0.063 Uiso 1 1 calc R . .
C22 C 0.38490(15) 0.6626(2) 0.0714(2) 0.0380(11) Uani 1 1 d . . .
H22A H 0.3836 0.6307 0.1083 0.046 Uiso 1 1 calc R . .
H22B H 0.4064 0.6382 0.0504 0.046 Uiso 1 1 calc R . .
H22C H 0.3519 0.6678 0.0391 0.046 Uiso 1 1 calc R . .
C23 C 0.40932(14) 0.8097(2) 0.02991(18) 0.0289(9) Uani 1 1 d . . .
H23A H 0.4218 0.8617 0.0431 0.035 Uiso 1 1 calc R . .
H23B H 0.3761 0.8127 -0.0020 0.035 Uiso 1 1 calc R . .
H23C H 0.4306 0.7834 0.0097 0.035 Uiso 1 1 calc R . .
C24 C 0.35927(15) 0.8011(3) 0.1221(2) 0.0395(11) Uani 1 1 d . . .
H24A H 0.3559 0.7759 0.1610 0.047 Uiso 1 1 calc R . .
H24B H 0.3287 0.7959 0.0850 0.047 Uiso 1 1 calc R . .
H24C H 0.3665 0.8558 0.1316 0.047 Uiso 1 1 calc R . .
Au1' Au -0.053372(5) 0.319234(9) 0.273310(7) 0.02370(4) Uani 1 1 d . . .
Au2' Au 0.001659(6) 0.196221(9) 0.232682(8) 0.02621(4) Uani 1 1 d . . .
S1' S 0.01523(3) 0.30221(6) 0.36584(5) 0.0262(2) Uani 1 1 d . . .
S2' S 0.05730(4) 0.29758(6) 0.25496(5) 0.0248(2) Uani 1 1 d . . .
P1' P -0.12139(4) 0.34480(7) 0.18712(5) 0.0321(3) Uani 1 1 d . . .
P2' P -0.04719(5) 0.09176(7) 0.21036(7) 0.0406(3) Uani 1 1 d . . .
C1' C 0.15924(14) 0.3849(2) 0.3012(2) 0.0254(8) Uani 1 1 d U . .
H1' H 0.1329 0.3788 0.2609 0.031 Uiso 1 1 calc R . .
C2' C 0.20601(15) 0.4033(2) 0.2997(2) 0.0281(9) Uani 1 1 d U . .
C3' C 0.24391(15) 0.4088(2) 0.3591(2) 0.0326(10) Uani 1 1 d U . .
H3' H 0.2761 0.4180 0.3588 0.039 Uiso 1 1 calc R . .
C4B' C 0.17125(13) 0.3837(2) 0.47463(19) 0.0218(8) Uani 1 1 d U . .
C4' C 0.23661(14) 0.4014(2) 0.4189(2) 0.0299(9) Uani 1 1 d U . .
H4' H 0.2634 0.4064 0.4588 0.036 Uiso 1 1 calc R . .
C4A' C 0.19029(13) 0.3866(2) 0.42042(19) 0.0219(8) Uani 1 1 d U . .
C5' C 0.19465(14) 0.3913(2) 0.54173(19) 0.0254(8) Uani 1 1 d U . .
H5' H 0.2291 0.3984 0.5591 0.030 Uiso 1 1 calc R . .
C6' C 0.16711(14) 0.3883(2) 0.58369(19) 0.0252(8) Uani 1 1 d U . .
H6' H 0.1833 0.3920 0.6299 0.030 Uiso 1 1 calc R . .
C7' C 0.11668(14) 0.3802(2) 0.55949(18) 0.0224(8) Uani 1 1 d U . .
C8' C 0.09347(13) 0.3738(2) 0.49171(18) 0.0212(8) Uani 1 1 d U . .
H8' H 0.0588 0.3700 0.4746 0.025 Uiso 1 1 calc R . .
C8A' C 0.11967(13) 0.37288(19) 0.44856(18) 0.0195(7) Uani 1 1 d U . .
C9' C 0.10574(13) 0.3588(2) 0.37633(17) 0.0185(7) Uani 1 1 d U . .
C9A' C 0.15077(13) 0.3754(2) 0.36024(19) 0.0208(8) Uani 1 1 d U . .
C10' C 0.06397(13) 0.3245(2) 0.33622(17) 0.0192(7) Uani 1 1 d U . .
C11' C 0.21281(17) 0.4197(3) 0.2332(2) 0.0383(10) Uani 1 1 d U . .
C12' C 0.2671(2) 0.4253(4) 0.2392(3) 0.087(2) Uani 1 1 d U . .
H12D H 0.2835 0.3764 0.2555 0.104 Uiso 1 1 calc R . .
H12E H 0.2828 0.4667 0.2699 0.104 Uiso 1 1 calc R . .
H12F H 0.2696 0.4365 0.1958 0.104 Uiso 1 1 calc R . .
C13' C 0.1913(3) 0.3565(4) 0.1843(3) 0.089(2) Uani 1 1 d U . .
H13D H 0.1558 0.3552 0.1739 0.107 Uiso 1 1 calc R . .
H13E H 0.2054 0.3070 0.2032 0.107 Uiso 1 1 calc R . .
H13F H 0.1989 0.3661 0.1440 0.107 Uiso 1 1 calc R . .
C14' C 0.1917(3) 0.4973(4) 0.2100(3) 0.100(3) Uani 1 1 d U . .
H14D H 0.2030 0.5147 0.1743 0.120 Uiso 1 1 calc R . .
H14E H 0.2024 0.5339 0.2467 0.120 Uiso 1 1 calc R . .
H14F H 0.1559 0.4941 0.1939 0.120 Uiso 1 1 calc R . .
C15' C 0.08518(14) 0.3755(2) 0.60441(18) 0.0271(9) Uani 1 1 d U . .
C16' C 0.05812(17) 0.2987(3) 0.5933(2) 0.0394(11) Uani 1 1 d U . .
H16D H 0.0391 0.2930 0.5464 0.047 Uiso 1 1 calc R . .
H16E H 0.0361 0.2973 0.6191 0.047 Uiso 1 1 calc R . .
H16F H 0.0818 0.2566 0.6071 0.047 Uiso 1 1 calc R . .
C17' C 0.11515(16) 0.3826(3) 0.67730(19) 0.0403(11) Uani 1 1 d U . .
H17D H 0.0932 0.3825 0.7033 0.048 Uiso 1 1 calc R . .
H17E H 0.1337 0.4308 0.6849 0.048 Uiso 1 1 calc R . .
H17F H 0.1378 0.3391 0.6906 0.048 Uiso 1 1 calc R . .
C18' C 0.04660(17) 0.4400(3) 0.5868(2) 0.0416(11) Uani 1 1 d U . .
H18D H 0.0243 0.4326 0.5417 0.050 Uiso 1 1 calc R . .
H18E H 0.0629 0.4899 0.5904 0.050 Uiso 1 1 calc R . .
H18F H 0.0280 0.4384 0.6173 0.050 Uiso 1 1 calc R . .
C19' C -0.1152(2) 0.3254(4) 0.1084(2) 0.077(2) Uani 1 1 d . . .
H19D H -0.0858 0.3509 0.1059 0.093 Uiso 1 1 calc R . .
H19E H -0.1440 0.3449 0.0733 0.093 Uiso 1 1 calc R . .
H19F H -0.1124 0.2697 0.1031 0.093 Uiso 1 1 calc R . .
C20' C -0.17541(19) 0.2957(4) 0.1865(3) 0.078(2) Uani 1 1 d . . .
H20D H -0.1694 0.2401 0.1892 0.093 Uiso 1 1 calc R . .
H20E H -0.2021 0.3076 0.1456 0.093 Uiso 1 1 calc R . .
H20F H -0.1844 0.3124 0.2243 0.093 Uiso 1 1 calc R . .
C21' C -0.13902(18) 0.4445(3) 0.1820(2) 0.0527(14) Uani 1 1 d . . .
H21D H -0.1113 0.4767 0.1819 0.063 Uiso 1 1 calc R . .
H21E H -0.1487 0.4579 0.2201 0.063 Uiso 1 1 calc R . .
H21F H -0.1666 0.4532 0.1414 0.063 Uiso 1 1 calc R . .
C22' C -0.0160(2) 0.0040(3) 0.2398(3) 0.098(3) Uani 1 1 d . . .
H22D H 0.0034 0.0093 0.2866 0.117 Uiso 1 1 calc R . .
H22E H 0.0057 -0.0082 0.2148 0.117 Uiso 1 1 calc R . .
H22F H -0.0399 -0.0375 0.2343 0.117 Uiso 1 1 calc R . .
C23' C -0.0795(2) 0.0714(3) 0.1257(3) 0.080(2) Uani 1 1 d . . .
H23D H -0.0562 0.0680 0.1018 0.096 Uiso 1 1 calc R . .
H23E H -0.1030 0.1126 0.1068 0.096 Uiso 1 1 calc R . .
H23F H -0.0969 0.0224 0.1221 0.096 Uiso 1 1 calc R . .
C24' C -0.0948(3) 0.0970(4) 0.2444(5) 0.192(6) Uani 1 1 d U . .
H24D H -0.0808 0.1079 0.2917 0.230 Uiso 1 1 calc R . .
H24E H -0.1123 0.0478 0.2378 0.230 Uiso 1 1 calc R . .
H24F H -0.1176 0.1381 0.2226 0.230 Uiso 1 1 calc R . .
Au1" Au -0.184986(5) 0.513905(8) -0.000989(8) 0.02314(3) Uani 1 1 d . . .
Au2" Au -0.285732(5) 0.550394(8) -0.002310(8) 0.02320(3) Uani 1 1 d . . .
S1" S -0.22895(4) 0.40659(5) -0.05311(5) 0.0245(2) Uani 1 1 d . . .
S2" S -0.27193(4) 0.43495(5) 0.05412(5) 0.0233(2) Uani 1 1 d . . .
P1" P -0.13650(4) 0.61311(6) 0.04976(6) 0.0304(2) Uani 1 1 d . . .
P2" P -0.31424(4) 0.66199(6) -0.05345(6) 0.0328(3) Uani 1 1 d . . .
C1" C -0.30462(13) 0.2789(2) 0.09805(17) 0.0192(7) Uani 1 1 d U . .
H1" H -0.3152 0.3310 0.0935 0.023 Uiso 1 1 calc R . .
C2" C -0.31920(14) 0.2300(2) 0.13936(18) 0.0235(8) Uani 1 1 d U . .
C3" C -0.30282(14) 0.1535(2) 0.14675(18) 0.0257(8) Uani 1 1 d U . .
H3" H -0.3115 0.1203 0.1760 0.031 Uiso 1 1 calc R . .
C4B" C -0.23087(12) 0.1604(2) 0.02838(17) 0.0184(7) Uani 1 1 d U . .
C4" C -0.27390(14) 0.1257(2) 0.11166(18) 0.0235(8) Uani 1 1 d U . .
H4" H -0.2635 0.0735 0.1163 0.028 Uiso 1 1 calc R . .
C4A" C -0.26028(12) 0.1745(2) 0.06982(17) 0.0184(7) Uani 1 1 d U . .
C5" C -0.20643(13) 0.0941(2) 0.01992(19) 0.0230(8) Uani 1 1 d U . .
H5" H -0.2090 0.0477 0.0419 0.028 Uiso 1 1 calc R . .
C6" C -0.17849(13) 0.0964(2) -0.02068(19) 0.0239(8) Uani 1 1 d U . .
H6" H -0.1625 0.0510 -0.0272 0.029 Uiso 1 1 calc R . .
C7" C -0.17328(13) 0.1646(2) -0.05248(19) 0.0233(8) Uani 1 1 d U . .
C8" C -0.19819(13) 0.2303(2) -0.04457(18) 0.0212(8) Uani 1 1 d U . .
H8" H -0.1957 0.2762 -0.0672 0.025 Uiso 1 1 calc R . .
C8A" C -0.22677(12) 0.22972(19) -0.00394(17) 0.0164(7) Uani 1 1 d U . .
C9" C -0.25268(12) 0.29145(19) 0.01852(17) 0.0159(7) Uani 1 1 d U . .
C9A" C -0.27487(12) 0.2529(2) 0.06330(16) 0.0163(7) Uani 1 1 d U . .
C10" C -0.25153(12) 0.3694(2) 0.00676(17) 0.0185(7) Uani 1 1 d U . .
C11" C -0.35164(16) 0.2631(2) 0.1764(2) 0.0325(10) Uani 1 1 d U . .
C12" C -0.36993(18) 0.2011(3) 0.2130(2) 0.0434(12) Uani 1 1 d U . .
H12G H -0.3924 0.2243 0.2329 0.052 Uiso 1 1 calc R . .
H12H H -0.3420 0.1784 0.2475 0.052 Uiso 1 1 calc R . .
H12I H -0.3871 0.1609 0.1819 0.052 Uiso 1 1 calc R . .
C13" C -0.32290(19) 0.3237(3) 0.2252(2) 0.0489(13) Uani 1 1 d U . .
H13G H -0.3104 0.3625 0.2020 0.059 Uiso 1 1 calc R . .
H13H H -0.2955 0.2991 0.2592 0.059 Uiso 1 1 calc R . .
H13I H -0.3444 0.3484 0.2459 0.059 Uiso 1 1 calc R . .
C14" C -0.39684(18) 0.3012(3) 0.1285(3) 0.0569(14) Uani 1 1 d U . .
H14G H -0.4154 0.3265 0.1531 0.068 Uiso 1 1 calc R . .
H14H H -0.4174 0.2620 0.0993 0.068 Uiso 1 1 calc R . .
H14I H -0.3869 0.3394 0.1021 0.068 Uiso 1 1 calc R . .
C15" C -0.13880(14) 0.1666(2) -0.0934(2) 0.0256(8) Uani 1 1 d U . .
C16" C -0.14046(17) 0.2437(2) -0.1282(2) 0.0408(11) Uani 1 1 d U . .
H16G H -0.1186 0.2418 -0.1543 0.049 Uiso 1 1 calc R . .
H16H H -0.1299 0.2848 -0.0954 0.049 Uiso 1 1 calc R . .
H16I H -0.1740 0.2538 -0.1574 0.049 Uiso 1 1 calc R . .
C17" C -0.15321(16) 0.1024(2) -0.1453(2) 0.0354(10) Uani 1 1 d U . .
H17G H -0.1864 0.1117 -0.1757 0.042 Uiso 1 1 calc R . .
H17H H -0.1521 0.0526 -0.1235 0.042 Uiso 1 1 calc R . .
H17I H -0.1303 0.1019 -0.1699 0.042 Uiso 1 1 calc R . .
C18" C -0.08616(14) 0.1523(3) -0.0473(2) 0.0394(11) Uani 1 1 d U . .
H18G H -0.0643 0.1496 -0.0733 0.047 Uiso 1 1 calc R . .
H18H H -0.0847 0.1037 -0.0237 0.047 Uiso 1 1 calc R . .
H18I H -0.0759 0.1946 -0.0155 0.047 Uiso 1 1 calc R . .
C19" C -0.15855(18) 0.6646(3) 0.1067(2) 0.0475(13) Uani 1 1 d . . .
H19G H -0.1643 0.6283 0.1381 0.057 Uiso 1 1 calc R . .
H19H H -0.1892 0.6908 0.0824 0.057 Uiso 1 1 calc R . .
H19I H -0.1341 0.7027 0.1306 0.057 Uiso 1 1 calc R . .
C20" C -0.07451(17) 0.5864(3) 0.0972(3) 0.0658(17) Uani 1 1 d . . .
H20G H -0.0750 0.5464 0.1290 0.079 Uiso 1 1 calc R . .
H20H H -0.0569 0.6316 0.1207 0.079 Uiso 1 1 calc R . .
H20I H -0.0580 0.5666 0.0676 0.079 Uiso 1 1 calc R . .
C21" C -0.12716(19) 0.6848(2) -0.0046(2) 0.0467(13) Uani 1 1 d . . .
H21G H -0.1589 0.7039 -0.0335 0.056 Uiso 1 1 calc R . .
H21H H -0.1092 0.6622 -0.0314 0.056 Uiso 1 1 calc R . .
H21I H -0.1082 0.7276 0.0214 0.056 Uiso 1 1 calc R . .
C22" C -0.3575(2) 0.6447(4) -0.1343(3) 0.102(3) Uani 1 1 d . . .
H22G H -0.3419 0.6140 -0.1599 0.122 Uiso 1 1 calc R . .
H22H H -0.3683 0.6940 -0.1565 0.122 Uiso 1 1 calc R . .
H22I H -0.3857 0.6167 -0.1305 0.122 Uiso 1 1 calc R . .
C23" C -0.3479(4) 0.7138(5) -0.0163(4) 0.197(6) Uani 1 1 d . . .
H23G H -0.3707 0.6794 -0.0051 0.237 Uiso 1 1 calc R . .
H23H H -0.3664 0.7539 -0.0465 0.237 Uiso 1 1 calc R . .
H23I H -0.3259 0.7377 0.0239 0.237 Uiso 1 1 calc R . .
C24" C -0.2730(2) 0.7271(3) -0.0716(4) 0.093(2) Uani 1 1 d . . .
H24G H -0.2548 0.6999 -0.0959 0.112 Uiso 1 1 calc R . .
H24H H -0.2500 0.7474 -0.0304 0.112 Uiso 1 1 calc R . .
H24I H -0.2914 0.7696 -0.0984 0.112 Uiso 1 1 calc R . .
C98 C 0.4838(2) 0.3843(3) 0.0219(3) 0.0698(17) Uiso 1 1 d D . .
H98A H 0.5164 0.4075 0.0442 0.084 Uiso 1 1 calc R . .
H98B H 0.4790 0.3426 0.0504 0.084 Uiso 1 1 calc R . .
Cl1 Cl 0.48251(6) 0.34596(8) -0.05177(7) 0.0629(4) Uani 1 1 d D . .
Cl2 Cl 0.43789(7) 0.45590(11) 0.01237(9) 0.0905(6) Uani 1 1 d D . .
C99 C 0.0346(13) 0.5821(18) -0.0125(9) 0.180(7) Uiso 0.395(6) 1 d PDU A 1
Cl3 Cl -0.0016(2) 0.6110(3) -0.0888(3) 0.111(3) Uani 0.395(6) 1 d PDU A 1
Cl4 Cl 0.0290(3) 0.6409(5) 0.0534(5) 0.217(6) Uani 0.395(6) 1 d PDU A 1
C99' C 0.0150(7) 0.6085(16) -0.0142(12) 0.180(7) Uiso 0.528(7) 1 d PDU B 2
Cl3' Cl 0.0693(3) 0.5717(4) 0.0391(4) 0.244(5) Uani 0.528(7) 1 d PDU B 2
Cl4' Cl -0.0391(6) 0.5693(10) -0.0864(6) 0.464(12) Uani 0.528(7) 1 d PDU B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P1 Au1 S1 175.57(4) y
P1 Au1 Au2 105.56(3) y
S1 Au1 Au2 78.78(3) y
P2 Au2 S2 167.46(4) y
P2 Au2 Au1 117.46(3) y
S2 Au2 Au1 74.82(2) y
C10 S1 Au1 100.57(12) y
C10 S2 Au2 107.15(12) y
C19 P1 C21 103.2(2) y
C19 P1 C20 105.1(2) y
C21 P1 C20 104.9(2) y
C19 P1 Au1 113.53(14) y
C21 P1 Au1 114.41(15) y
C20 P1 Au1 114.51(16) y
C23 P2 C22 105.5(2) y
C23 P2 C24 103.4(2) y
C22 P2 C24 103.9(2) y
C23 P2 Au2 112.82(13) y
C22 P2 Au2 110.63(13) y
C24 P2 Au2 119.35(14) y
C9A C1 C2 121.1(3) ?
C3 C2 C1 118.8(3) ?
C3 C2 C11 122.5(3) ?
C1 C2 C11 118.7(3) ?
C4 C3 C2 121.1(3) ?
C3 C4 C4A 120.2(3) ?
C4 C4A C9A 119.9(3) ?
C4 C4A C4B 131.5(3) ?
C9A C4A C4B 108.5(3) ?
C5 C4B C8A 120.3(3) ?
C5 C4B C4A 130.5(3) ?
C8A C4B C4A 109.1(3) ?
C6 C5 C4B 119.4(3) ?
C5 C6 C7 121.8(3) ?
C8 C7 C6 118.2(3) ?
C8 C7 C15 119.4(3) ?
C6 C7 C15 122.1(3) ?
C8A C8 C7 121.2(3) ?
C8 C8A C4B 118.9(3) ?
C8 C8A C9 132.6(3) ?
C4B C8A C9 108.4(3) ?
C10 C9 C9A 127.0(3) ?
C10 C9 C8A 127.6(3) ?
C9A C9 C8A 104.9(3) ?
C1 C9A C4A 118.8(3) ?
C1 C9A C9 132.6(3) ?
C4A C9A C9 108.6(3) ?
C9 C10 S2 121.8(3) y
C9 C10 S1 121.4(3) y
S2 C10 S1 116.78(19) y
C2 C11 C12 112.2(3) ?
C2 C11 C13 109.2(3) ?
C12 C11 C13 108.2(3) ?
C2 C11 C14 109.8(3) ?
C12 C11 C14 108.1(3) ?
C13 C11 C14 109.3(4) ?
C16 C15 C17 108.3(4) ?
C16 C15 C7 111.6(3) ?
C17 C15 C7 112.8(4) ?
C16 C15 C18 107.8(4) ?
C17 C15 C18 108.2(4) ?
C7 C15 C18 108.0(4) ?
P1' Au1' S1' 175.26(4) y
P1' Au1' Au2' 107.91(3) y
S1' Au1' Au2' 76.72(3) y
P2' Au2' S2' 175.23(4) y
P2' Au2' Au1' 106.28(3) y
S2' Au2' Au1' 78.42(3) y
C10' S1' Au1' 102.71(12) y
C10' S2' Au2' 104.07(13) y
C20' P1' C19' 105.7(3) y
C20' P1' C21' 103.2(3) y
C19' P1' C21' 103.9(3) y
C20' P1' Au1' 115.89(18) y
C19' P1' Au1' 113.76(18) y
C21' P1' Au1' 113.09(16) y
C24' P2' C22' 105.7(4) y
C24' P2' C23' 102.7(4) y
C22' P2' C23' 102.9(3) y
C24' P2' Au2' 113.1(2) y
C22' P2' Au2' 114.0(2) y
C23' P2' Au2' 117.0(2) y
C9A' C1' C2' 121.4(4) ?
C3' C2' C1' 117.9(4) ?
C3' C2' C11' 122.6(4) ?
C1' C2' C11' 119.5(4) ?
C4' C3' C2' 122.3(4) ?
C5' C4B' C8A' 120.4(4) ?
C5' C4B' C4A' 130.8(3) ?
C8A' C4B' C4A' 108.8(3) ?
C4A' C4' C3' 119.8(4) ?
C4' C4A' C9A' 119.7(4) ?
C4' C4A' C4B' 131.6(4) ?
C9A' C4A' C4B' 108.6(3) ?
C4B' C5' C6' 119.2(4) ?
C7' C6' C5' 121.5(4) ?
C6' C7' C8' 118.7(4) ?
C6' C7' C15' 122.9(3) ?
C8' C7' C15' 118.4(3) ?
C8A' C8' C7' 121.6(3) ?
C8' C8A' C4B' 118.4(3) ?
C8' C8A' C9' 133.3(3) ?
C4B' C8A' C9' 108.3(3) ?
C10' C9' C9A' 126.8(3) ?
C10' C9' C8A' 127.1(3) ?
C9A' C9' C8A' 105.1(3) ?
C1' C9A' C4A' 118.8(3) ?
C1' C9A' C9' 132.7(3) ?
C4A' C9A' C9' 108.4(3) ?
C9' C10' S2' 121.5(3) y
C9' C10' S1' 120.7(3) y
S2' C10' S1' 117.7(2) y
C14' C11' C13' 113.4(5) ?
C14' C11' C2' 108.2(4) ?
C13' C11' C2' 111.4(4) ?
C14' C11' C12' 105.2(5) ?
C13' C11' C12' 106.1(5) ?
C2' C11' C12' 112.5(4) ?
C17' C15' C16' 108.6(3) ?
C17' C15' C18' 108.1(4) ?
C16' C15' C18' 107.7(4) ?
C17' C15' C7' 113.0(3) ?
C16' C15' C7' 109.3(3) ?
C18' C15' C7' 110.1(3) ?
P1" Au1" S1" 175.22(4) y
P1" Au1" Au2" 106.92(3) y
S1" Au1" Au2" 77.82(3) y
P2" Au2" S2" 167.95(4) y
P2" Au2" Au1" 112.71(3) y
S2" Au2" Au1" 79.33(3) y
C10" S1" Au1" 102.72(12) y
C10" S2" Au2" 106.81(12) y
C21" P1" C19" 105.5(2) y
C21" P1" C20" 102.0(3) y
C19" P1" C20" 104.9(3) y
C21" P1" Au1" 114.85(16) y
C19" P1" Au1" 113.71(15) y
C20" P1" Au1" 114.64(18) y
C23" P2" C24" 107.5(4) y
C23" P2" C22" 102.6(4) y
C24" P2" C22" 101.2(3) y
C23" P2" Au2" 113.5(2) y
C24" P2" Au2" 119.4(2) y
C22" P2" Au2" 110.7(2) y
C9A" C1" C2" 121.4(3) ?
C1" C2" C3" 119.0(4) ?
C1" C2" C11" 118.3(3) ?
C3" C2" C11" 122.7(3) ?
C4" C3" C2" 120.7(4) ?
C5" C4B" C8A" 120.5(3) ?
C5" C4B" C4A" 130.6(3) ?
C8A" C4B" C4A" 108.8(3) ?
C4A" C4" C3" 119.8(4) ?
C4" C4A" C9A" 120.6(3) ?
C4" C4A" C4B" 130.7(3) ?
C9A" C4A" C4B" 108.7(3) ?
C6" C5" C4B" 119.4(4) ?
C5" C6" C7" 121.2(3) ?
C8" C7" C6" 119.1(3) ?
C8" C7" C15" 121.1(3) ?
C6" C7" C15" 119.7(3) ?
C7" C8" C8A" 121.0(3) ?
C8" C8A" C4B" 118.7(3) ?
C8" C8A" C9" 132.5(3) ?
C4B" C8A" C9" 108.6(3) ?
C10" C9" C8A" 127.1(3) ?
C10" C9" C9A" 127.1(3) ?
C8A" C9" C9A" 105.3(3) ?
C1" C9A" C4A" 118.4(3) ?
C1" C9A" C9" 133.1(3) ?
C4A" C9A" C9" 108.4(3) ?
C9" C10" S1" 122.3(3) y
C9" C10" S2" 119.7(3) y
S1" C10" S2" 118.0(2) y
C14" C11" C13" 108.4(4) ?
C14" C11" C12" 106.6(4) ?
C13" C11" C12" 109.5(4) ?
C14" C11" C2" 110.4(3) ?
C13" C11" C2" 109.2(3) ?
C12" C11" C2" 112.5(4) ?
C16" C15" C17" 108.8(3) ?
C16" C15" C18" 108.6(3) ?
C17" C15" C18" 108.8(3) ?
C16" C15" C7" 112.4(3) ?
C17" C15" C7" 109.4(3) ?
C18" C15" C7" 108.8(3) ?
Cl1 C98 Cl2 112.5(3) ?
Cl3 C99 Cl4 113.9(13) ?
Cl3' C99' Cl4' 135.9(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 2.2544(10) y
Au1 S1 2.3258(9) y
Au1 Au2 2.9994(2) y
Au2 P2 2.2650(9) y
Au2 S2 2.3250(9) y
S1 C10 1.775(4) y
S2 C10 1.763(4) y
P1 C19 1.798(4) y
P1 C21 1.799(4) y
P1 C20 1.802(4) y
P2 C23 1.804(4) y
P2 C22 1.806(4) y
P2 C24 1.807(4) y
C1 C9A 1.389(5) ?
C1 C2 1.405(5) ?
C2 C3 1.395(5) ?
C2 C11 1.532(5) ?
C3 C4 1.385(5) ?
C4 C4A 1.388(5) ?
C4A C9A 1.424(5) ?
C4A C4B 1.453(5) ?
C4B C5 1.387(5) ?
C4B C8A 1.415(5) ?
C5 C6 1.377(5) ?
C6 C7 1.401(5) ?
C7 C8 1.397(5) ?
C7 C15 1.533(5) ?
C8 C8A 1.388(5) ?
C8A C9 1.498(5) ?
C9 C10 1.367(5) y
C9 C9A 1.490(5) ?
C11 C12 1.535(5) ?
C11 C13 1.542(5) ?
C11 C14 1.545(6) ?
C15 C16 1.519(6) ?
C15 C17 1.524(6) ?
C15 C18 1.537(6) ?
Au1' P1' 2.2533(10) y
Au1' S1' 2.3143(9) y
Au1' Au2' 2.9714(2) y
Au2' P2' 2.2533(12) y
Au2' S2' 2.3277(10) y
S1' C10' 1.780(4) y
S2' C10' 1.760(4) y
P1' C20' 1.781(5) y
P1' C19' 1.797(5) y
P1' C21' 1.799(5) y
P2' C24' 1.771(7) y
P2' C22' 1.778(5) y
P2' C23' 1.784(5) y
C1' C9A' 1.385(5) ?
C1' C2' 1.406(5) ?
C2' C3' 1.382(6) ?
C2' C11' 1.538(6) ?
C3' C4' 1.382(6) ?
C4B' C5' 1.382(5) ?
C4B' C8A' 1.423(5) ?
C4B' C4A' 1.452(5) ?
C4' C4A' 1.380(5) ?
C4A' C9A' 1.426(5) ?
C5' C6' 1.395(5) ?
C6' C7' 1.386(5) ?
C7' C8' 1.392(5) ?
C7' C15' 1.541(5) ?
C8' C8A' 1.386(5) ?
C8A' C9' 1.491(5) ?
C9' C10' 1.366(5) y
C9' C9A' 1.489(5) ?
C11' C14' 1.496(7) ?
C11' C13' 1.504(7) ?
C11' C12' 1.541(7) ?
C15' C17' 1.523(5) ?
C15' C16' 1.525(5) ?
C15' C18' 1.538(6) ?
Au1" P1" 2.2611(10) y
Au1" S1" 2.3244(9) y
Au1" Au2" 2.9828(3) y
Au2" P2" 2.2463(10) y
Au2" S2" 2.3101(9) y
S1" C10" 1.756(4) y
S2" C10" 1.760(4) y
P1" C21" 1.792(5) y
P1" C19" 1.802(5) y
P1" C20" 1.806(5) y
P2" C23" 1.712(6) y
P2" C24" 1.784(6) y
P2" C22" 1.797(6) y
C1" C9A" 1.395(5) ?
C1" C2" 1.396(5) ?
C2" C3" 1.402(5) ?
C2" C11" 1.536(5) ?
C3" C4" 1.392(5) ?
C4B" C5" 1.397(5) ?
C4B" C8A" 1.417(5) ?
C4B" C4A" 1.449(5) ?
C4" C4A" 1.389(5) ?
C4A" C9A" 1.419(5) ?
C5" C6" 1.380(5) ?
C6" C7" 1.403(5) ?
C7" C8" 1.391(5) ?
C7" C15" 1.540(5) ?
C8" C8A" 1.394(5) ?
C8A" C9" 1.482(5) ?
C9" C10" 1.380(5) y
C9" C9A" 1.488(5) ?
C11" C14" 1.521(6) ?
C11" C13" 1.524(6) ?
C11" C12" 1.532(6) ?
C15" C16" 1.529(6) ?
C15" C17" 1.535(5) ?
C15" C18" 1.536(5) ?
C98 Cl1 1.711(6) ?
C98 Cl2 1.783(6) ?
C99 Cl3 1.703(19) ?
C99 Cl4 1.799(19) ?
C99' Cl3' 1.729(17) ?
C99' Cl4' 1.926(17) ?
