#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:26:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179377 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/74/4327413.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_4327413
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            'C200 H176 Au2 Cl8 N14 P4 S8'
_chemical_formula_weight         3833.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.593(4)
_cell_angle_beta                 85.251(4)
_cell_angle_gamma                66.974(4)
_cell_formula_units_Z            1
_cell_length_a                   16.0361(6)
_cell_length_b                   17.1629(6)
_cell_length_c                   18.7000(6)
_cell_measurement_reflns_used    7220
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.4
_cell_volume                     4516.3(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            105159
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.926
_exptl_absorpt_correction_T_max  0.7648
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         26264
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+0.4993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                22805
_reflns_number_total             26264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0491322Bsi20040702_065505_5.cif
_cod_data_source_block           increi
_cod_database_code               4327413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Au Au 0.394262(4) 0.343098(4) 0.562961(4) 0.01977(3) Uani 1 1 d . . .
S1 S 0.38756(3) 0.38951(3) 0.66914(3) 0.02486(10) Uani 1 1 d . . .
S2 S 0.24679(3) 0.44602(3) 0.56188(3) 0.02338(9) Uani 1 1 d . . .
S3 S 0.54242(3) 0.24154(3) 0.56194(3) 0.02051(9) Uani 1 1 d . . .
S4 S 0.39923(3) 0.29503(3) 0.45808(3) 0.02458(10) Uani 1 1 d . . .
C1 C 0.31651(13) 0.48175(12) 0.80124(11) 0.0236(4) Uani 1 1 d U . .
H1 H 0.3665 0.4350 0.7899 0.028 Uiso 1 1 calc R . .
C2 C 0.32011(14) 0.50448(13) 0.86673(11) 0.0247(4) Uani 1 1 d U . .
C3 C 0.24738(14) 0.57606(13) 0.88020(11) 0.0271(4) Uani 1 1 d U . .
H3 H 0.2508 0.5942 0.9228 0.032 Uiso 1 1 calc R . .
C4 C 0.16993(14) 0.62160(13) 0.83304(11) 0.0264(4) Uani 1 1 d U . .
H4 H 0.1208 0.6695 0.8438 0.032 Uiso 1 1 calc R . .
C4A C 0.16539(13) 0.59619(12) 0.77020(11) 0.0219(4) Uani 1 1 d U . .
C4B C 0.09326(12) 0.62827(12) 0.71359(11) 0.0218(4) Uani 1 1 d U . .
C5 C 0.00796(14) 0.69603(13) 0.70437(12) 0.0282(4) Uani 1 1 d U . .
H5 H -0.0114 0.7303 0.7386 0.034 Uiso 1 1 calc R . .
C6 C -0.04845(13) 0.71305(13) 0.64476(13) 0.0301(4) Uani 1 1 d U . .
H6 H -0.1072 0.7587 0.6392 0.036 Uiso 1 1 calc R . .
C7 C -0.02148(12) 0.66495(12) 0.59215(12) 0.0256(4) Uani 1 1 d U . .
C8 C 0.06532(12) 0.59745(12) 0.60173(11) 0.0232(4) Uani 1 1 d U . .
H8 H 0.0850 0.5639 0.5670 0.028 Uiso 1 1 calc R . .
C8A C 0.12302(12) 0.57901(11) 0.66144(11) 0.0202(3) Uani 1 1 d U . .
C9 C 0.21744(12) 0.51566(12) 0.68297(11) 0.0198(3) Uani 1 1 d U . .
C9A C 0.24003(12) 0.52733(12) 0.75264(10) 0.0204(3) Uani 1 1 d U . .
C10 C 0.27314(12) 0.46034(12) 0.64460(11) 0.0202(3) Uani 1 1 d U . .
C11 C 0.40097(15) 0.44767(15) 0.92248(12) 0.0302(4) Uani 1 1 d U . .
C12 C 0.39498(18) 0.48278(18) 0.98952(13) 0.0418(6) Uani 1 1 d U . .
H12A H 0.4479 0.4445 1.0236 0.050 Uiso 1 1 calc R . .
H12B H 0.3395 0.4832 1.0161 0.050 Uiso 1 1 calc R . .
H12C H 0.3937 0.5431 0.9719 0.050 Uiso 1 1 calc R . .
C13 C 0.40163(18) 0.35340(16) 0.95203(14) 0.0416(6) Uani 1 1 d U . .
H13A H 0.4530 0.3159 0.9878 0.050 Uiso 1 1 calc R . .
H13B H 0.4073 0.3288 0.9100 0.050 Uiso 1 1 calc R . .
H13C H 0.3450 0.3555 0.9771 0.050 Uiso 1 1 calc R . .
C14 C 0.49041(15) 0.44326(15) 0.88342(13) 0.0342(5) Uani 1 1 d U . .
H14A H 0.5415 0.4067 0.9197 0.041 Uiso 1 1 calc R . .
H14B H 0.4900 0.5031 0.8634 0.041 Uiso 1 1 calc R . .
H14C H 0.4966 0.4172 0.8423 0.041 Uiso 1 1 calc R . .
C15 C -0.08414(13) 0.68945(13) 0.52476(13) 0.0300(4) Uani 1 1 d U . .
C16 C -0.0639(2) 0.61224(17) 0.4945(2) 0.0670(10) Uani 1 1 d U . .
H16A H -0.0711 0.5631 0.5340 0.080 Uiso 1 1 calc R . .
H16B H -0.0014 0.5935 0.4778 0.080 Uiso 1 1 calc R . .
H16C H -0.1058 0.6298 0.4521 0.080 Uiso 1 1 calc R . .
C17 C -0.0723(2) 0.76522(18) 0.46376(16) 0.0523(7) Uani 1 1 d U . .
H17A H -0.0860 0.8157 0.4833 0.063 Uiso 1 1 calc R . .
H17B H -0.1137 0.7825 0.4210 0.063 Uiso 1 1 calc R . .
H17C H -0.0096 0.7464 0.4476 0.063 Uiso 1 1 calc R . .
C18 C -0.18342(17) 0.7203(3) 0.5461(2) 0.0723(10) Uani 1 1 d U . .
H18A H -0.1981 0.7707 0.5660 0.087 Uiso 1 1 calc R . .
H18B H -0.1934 0.6718 0.5843 0.087 Uiso 1 1 calc R . .
H18C H -0.2224 0.7383 0.5016 0.087 Uiso 1 1 calc R . .
C21 C 0.72287(12) 0.09322(11) 0.51864(11) 0.0193(3) Uani 1 1 d U . .
H21 H 0.7007 0.1200 0.5578 0.023 Uiso 1 1 calc R . .
C22 C 0.81207(12) 0.03125(11) 0.52390(11) 0.0196(3) Uani 1 1 d U . .
C23 C 0.84395(12) -0.00506(12) 0.46465(11) 0.0237(4) Uani 1 1 d U . .
H23 H 0.9052 -0.0453 0.4666 0.028 Uiso 1 1 calc R . .
C24 C 0.78794(12) 0.01640(13) 0.40251(11) 0.0236(4) Uani 1 1 d U . .
H24 H 0.8107 -0.0097 0.3631 0.028 Uiso 1 1 calc R . .
C24A C 0.69911(12) 0.07588(11) 0.39880(10) 0.0183(3) Uani 1 1 d U . .
C24B C 0.62534(12) 0.10664(11) 0.34378(10) 0.0181(3) Uani 1 1 d U . .
C25 C 0.62182(13) 0.08596(12) 0.27828(11) 0.0216(4) Uani 1 1 d U . .
H25 H 0.6745 0.0463 0.2619 0.026 Uiso 1 1 calc R . .
C26 C 0.53999(13) 0.12399(12) 0.23649(11) 0.0226(4) Uani 1 1 d U . .
H26 H 0.5376 0.1094 0.1917 0.027 Uiso 1 1 calc R . .
C27 C 0.46130(12) 0.18314(12) 0.25907(10) 0.0207(3) Uani 1 1 d U . .
C28 C 0.46596(12) 0.20358(12) 0.32501(10) 0.0195(3) Uani 1 1 d U . .
H28 H 0.4133 0.2437 0.3410 0.023 Uiso 1 1 calc R . .
C28A C 0.54669(12) 0.16604(11) 0.36789(10) 0.0173(3) Uani 1 1 d U . .
C29 C 0.56995(12) 0.17480(11) 0.43903(10) 0.0168(3) Uani 1 1 d U . .
C29A C 0.66626(11) 0.11616(11) 0.45700(10) 0.0172(3) Uani 1 1 d U . .
C30 C 0.51401(11) 0.22727(11) 0.47945(10) 0.0175(3) Uani 1 1 d U . .
C31 C 0.86993(12) 0.00318(12) 0.59512(11) 0.0233(4) Uani 1 1 d U . .
C32 C 0.88362(15) 0.08335(14) 0.60482(14) 0.0353(5) Uani 1 1 d U . .
H32A H 0.9207 0.0649 0.6506 0.042 Uiso 1 1 calc R . .
H32B H 0.8245 0.1291 0.6086 0.042 Uiso 1 1 calc R . .
H32C H 0.9144 0.1071 0.5614 0.042 Uiso 1 1 calc R . .
C33 C 0.96402(13) -0.06917(13) 0.59484(12) 0.0272(4) Uani 1 1 d U . .
H33A H 0.9977 -0.0843 0.6417 0.033 Uiso 1 1 calc R . .
H33B H 0.9971 -0.0476 0.5523 0.033 Uiso 1 1 calc R . .
H33C H 0.9573 -0.1219 0.5904 0.033 Uiso 1 1 calc R . .
C34 C 0.82110(15) -0.03417(16) 0.66258(12) 0.0353(5) Uani 1 1 d U . .
H34A H 0.8575 -0.0523 0.7087 0.042 Uiso 1 1 calc R . .
H34B H 0.8130 -0.0854 0.6562 0.042 Uiso 1 1 calc R . .
H34C H 0.7617 0.0115 0.6659 0.042 Uiso 1 1 calc R . .
C35 C 0.37096(13) 0.22770(13) 0.21312(11) 0.0245(4) Uani 1 1 d U . .
C36 C 0.29662(14) 0.20646(16) 0.26191(13) 0.0342(5) Uani 1 1 d U . .
H36A H 0.2916 0.2263 0.3066 0.041 Uiso 1 1 calc R . .
H36B H 0.3121 0.1425 0.2771 0.041 Uiso 1 1 calc R . .
H36C H 0.2386 0.2370 0.2332 0.041 Uiso 1 1 calc R . .
C37 C 0.37649(16) 0.19575(16) 0.14436(13) 0.0344(5) Uani 1 1 d U . .
H37A H 0.4236 0.2086 0.1120 0.041 Uiso 1 1 calc R . .
H37B H 0.3179 0.2263 0.1165 0.041 Uiso 1 1 calc R . .
H37C H 0.3915 0.1318 0.1604 0.041 Uiso 1 1 calc R . .
C38 C 0.34407(15) 0.32862(14) 0.18712(13) 0.0346(5) Uani 1 1 d U . .
H38A H 0.3912 0.3428 0.1557 0.042 Uiso 1 1 calc R . .
H38B H 0.3375 0.3503 0.2310 0.042 Uiso 1 1 calc R . .
H38C H 0.2864 0.3570 0.1581 0.042 Uiso 1 1 calc R . .
P1 P 0.94665(4) 0.21034(3) 0.94654(3) 0.02394(10) Uani 1 1 d . . .
P2 P 0.92796(3) 0.39197(3) 0.85602(3) 0.02199(10) Uani 1 1 d . . .
N1 N 0.92084(13) 0.31361(11) 0.92367(10) 0.0290(4) Uani 1 1 d . . .
C41 C 1.03288(15) 0.15540(13) 1.02056(11) 0.0274(4) Uani 1 1 d U . .
C42 C 1.02279(17) 0.09841(16) 1.08837(12) 0.0373(5) Uani 1 1 d U . .
H42 H 0.9679 0.0889 1.0976 0.045 Uiso 1 1 calc R . .
C43 C 1.0928(2) 0.05554(19) 1.14224(14) 0.0482(6) Uani 1 1 d U . .
H43 H 1.0857 0.0168 1.1885 0.058 Uiso 1 1 calc R . .
C44 C 1.17280(19) 0.06861(18) 1.12936(14) 0.0455(6) Uani 1 1 d U . .
H44 H 1.2206 0.0386 1.1666 0.055 Uiso 1 1 calc R . .
C45 C 1.18389(17) 0.12560(16) 1.06197(14) 0.0397(5) Uani 1 1 d U . .
H45 H 1.2389 0.1350 1.0532 0.048 Uiso 1 1 calc R . .
C46 C 1.11412(16) 0.16840(15) 1.00788(13) 0.0345(5) Uani 1 1 d U . .
H46 H 1.1216 0.2070 0.9617 0.041 Uiso 1 1 calc R . .
C51 C 0.84712(14) 0.18805(13) 0.97936(11) 0.0266(4) Uani 1 1 d U . .
C52 C 0.78040(18) 0.24542(17) 1.01312(14) 0.0426(6) Uani 1 1 d U . .
H52 H 0.7885 0.2951 1.0192 0.051 Uiso 1 1 calc R . .
C53 C 0.70292(19) 0.23069(18) 1.03774(16) 0.0490(7) Uani 1 1 d U . .
H53 H 0.6581 0.2699 1.0610 0.059 Uiso 1 1 calc R . .
C54 C 0.69032(17) 0.15926(17) 1.02874(15) 0.0435(6) Uani 1 1 d U . .
H54 H 0.6371 0.1489 1.0461 0.052 Uiso 1 1 calc R . .
C55 C 0.75525(17) 0.10257(17) 0.99438(17) 0.0460(6) Uani 1 1 d U . .
H55 H 0.7463 0.0535 0.9878 0.055 Uiso 1 1 calc R . .
C56 C 0.83352(15) 0.11707(15) 0.96939(14) 0.0362(5) Uani 1 1 d U . .
H56 H 0.8777 0.0782 0.9455 0.043 Uiso 1 1 calc R . .
C61 C 0.98790(14) 0.15919(12) 0.87262(11) 0.0256(4) Uani 1 1 d U . .
C62 C 1.07171(16) 0.09045(15) 0.87788(13) 0.0353(5) Uani 1 1 d U . .
H62 H 1.1100 0.0693 0.9214 0.042 Uiso 1 1 calc R . .
C63 C 1.09991(17) 0.05237(18) 0.81972(16) 0.0467(6) Uani 1 1 d U . .
H63 H 1.1570 0.0046 0.8239 0.056 Uiso 1 1 calc R . .
C64 C 1.04555(17) 0.08350(17) 0.75634(14) 0.0399(5) Uani 1 1 d U . .
H64 H 1.0650 0.0571 0.7167 0.048 Uiso 1 1 calc R . .
C65 C 0.96274(18) 0.15295(15) 0.74988(13) 0.0376(5) Uani 1 1 d U . .
H65 H 0.9260 0.1753 0.7053 0.045 Uiso 1 1 calc R . .
C66 C 0.93316(17) 0.19000(14) 0.80801(13) 0.0349(5) Uani 1 1 d U . .
H66 H 0.8753 0.2367 0.8040 0.042 Uiso 1 1 calc R . .
C71 C 0.83743(14) 0.43276(13) 0.78747(12) 0.0269(4) Uani 1 1 d U . .
C72 C 0.84106(18) 0.48333(17) 0.71376(14) 0.0416(5) Uani 1 1 d U . .
H72 H 0.8933 0.4962 0.6979 0.050 Uiso 1 1 calc R . .
C73 C 0.7677(2) 0.51419(19) 0.66453(16) 0.0527(7) Uani 1 1 d U . .
H73 H 0.7705 0.5475 0.6143 0.063 Uiso 1 1 calc R . .
C74 C 0.69152(19) 0.49780(18) 0.68652(17) 0.0507(7) Uani 1 1 d U . .
H74 H 0.6414 0.5205 0.6521 0.061 Uiso 1 1 calc R . .
C75 C 0.68726(17) 0.44866(18) 0.75817(18) 0.0500(7) Uani 1 1 d U . .
H75 H 0.6344 0.4365 0.7731 0.060 Uiso 1 1 calc R . .
C76 C 0.75935(16) 0.41627(16) 0.80935(15) 0.0381(5) Uani 1 1 d U . .
H76 H 0.7555 0.3829 0.8593 0.046 Uiso 1 1 calc R . .
C81 C 0.91469(13) 0.48027(12) 0.89439(11) 0.0223(4) Uani 1 1 d U . .
C82 C 0.92826(15) 0.55598(13) 0.85112(12) 0.0287(4) Uani 1 1 d U . .
H82 H 0.9481 0.5602 0.8013 0.034 Uiso 1 1 calc R . .
C83 C 0.91263(15) 0.62469(13) 0.88127(13) 0.0318(4) Uani 1 1 d U . .
H83 H 0.9223 0.6760 0.8521 0.038 Uiso 1 1 calc R . .
C84 C 0.88292(15) 0.61929(14) 0.95371(13) 0.0316(4) Uani 1 1 d U . .
H84 H 0.8720 0.6669 0.9739 0.038 Uiso 1 1 calc R . .
C85 C 0.86924(15) 0.54436(14) 0.99653(13) 0.0315(4) Uani 1 1 d U . .
H85 H 0.8485 0.5407 1.0460 0.038 Uiso 1 1 calc R . .
C86 C 0.88582(14) 0.47470(13) 0.96709(11) 0.0261(4) Uani 1 1 d U . .
H86 H 0.8774 0.4230 0.9968 0.031 Uiso 1 1 calc R . .
C91 C 1.03401(14) 0.36462(12) 0.81025(11) 0.0254(4) Uani 1 1 d U . .
C92 C 1.04712(16) 0.32851(16) 0.75069(13) 0.0367(5) Uani 1 1 d U . .
H92 H 0.9972 0.3263 0.7285 0.044 Uiso 1 1 calc R . .
C93 C 1.13360(18) 0.29567(18) 0.72390(16) 0.0467(6) Uani 1 1 d U . .
H93 H 1.1429 0.2699 0.6840 0.056 Uiso 1 1 calc R . .
C94 C 1.20553(17) 0.30033(17) 0.75502(16) 0.0454(6) Uani 1 1 d U . .
H94 H 1.2643 0.2783 0.7361 0.054 Uiso 1 1 calc R . .
C95 C 1.19319(16) 0.33683(15) 0.81355(15) 0.0390(5) Uani 1 1 d U . .
H95 H 1.2432 0.3400 0.8348 0.047 Uiso 1 1 calc R . .
C96 C 1.10757(15) 0.36880(14) 0.84114(13) 0.0304(4) Uani 1 1 d U . .
H96 H 1.0990 0.3938 0.8815 0.037 Uiso 1 1 calc R . .
C101 C 0.29032(13) 0.65882(13) 0.54684(12) 0.0265(4) Uani 1 1 d U . .
C102 C 0.20955(13) 0.72026(13) 0.56958(12) 0.0269(4) Uani 1 1 d U . .
H102 H 0.1541 0.7415 0.5419 0.032 Uiso 1 1 calc R . .
C103 C 0.21125(14) 0.74804(13) 0.62913(12) 0.0269(4) Uani 1 1 d U . .
H103 H 0.1577 0.7905 0.6415 0.032 Uiso 1 1 calc R . .
C104 C 0.29319(13) 0.71436(12) 0.67459(12) 0.0251(4) Uani 1 1 d U . .
C105 C 0.37385(13) 0.65141(13) 0.65247(12) 0.0269(4) Uani 1 1 d U . .
H105 H 0.4287 0.6280 0.6816 0.032 Uiso 1 1 calc R . .
C106 C 0.37274(14) 0.62542(13) 0.59175(12) 0.0280(4) Uani 1 1 d U . .
H106 H 0.4268 0.5846 0.5782 0.034 Uiso 1 1 calc R . .
C107 C 0.28958(14) 0.63395(14) 0.48392(12) 0.0299(4) Uani 1 1 d U . .
C108 C 0.20907(16) 0.66214(15) 0.43851(14) 0.0356(5) Uani 1 1 d U . .
C109 C 0.37016(15) 0.57971(16) 0.45513(13) 0.0352(5) Uani 1 1 d U . .
C110 C 0.29421(14) 0.74028(13) 0.73683(12) 0.0270(4) Uani 1 1 d U . .
C111 C 0.21468(15) 0.80499(14) 0.75778(13) 0.0318(5) Uani 1 1 d U . .
C112 C 0.37272(15) 0.70424(14) 0.78670(12) 0.0296(4) Uani 1 1 d U . .
N2 N 0.14734(16) 0.68299(16) 0.40027(13) 0.0516(6) Uani 1 1 d U . .
N3 N 0.43241(14) 0.53877(17) 0.42893(14) 0.0495(6) Uani 1 1 d U . .
N4 N 0.15177(15) 0.85608(14) 0.77428(13) 0.0436(5) Uani 1 1 d U . .
N5 N 0.43265(14) 0.67572(13) 0.82824(12) 0.0386(4) Uani 1 1 d U . .
C121 C 0.48225(13) 0.03401(12) 0.56264(11) 0.0216(4) Uani 1 1 d U . .
C122 C 0.41073(13) 0.05603(12) 0.50898(11) 0.0236(4) Uani 1 1 d U . .
H122 H 0.3509 0.0940 0.5157 0.028 Uiso 1 1 calc R . .
C123 C 0.57275(13) -0.02377(12) 0.55040(11) 0.0230(4) Uani 1 1 d U . .
H123 H 0.6211 -0.0391 0.5847 0.028 Uiso 1 1 calc R . .
C124 C 0.46379(14) 0.06585(13) 0.62401(11) 0.0258(4) Uani 1 1 d U . .
C125 C 0.53162(15) 0.04657(14) 0.67941(12) 0.0296(4) Uani 1 1 d U . .
C126 C 0.37342(16) 0.11979(14) 0.63721(12) 0.0325(5) Uani 1 1 d U . .
N6 N 0.58281(15) 0.03252(13) 0.72542(12) 0.0406(5) Uani 1 1 d U . .
N7 N 0.30076(15) 0.16177(15) 0.64830(13) 0.0489(6) Uani 1 1 d U . .
C201 C 0.6075(3) 0.2270(4) 0.7425(2) 0.0535(12) Uani 0.820(5) 1 d PDU A 1
H20A H 0.5887 0.1899 0.7209 0.064 Uiso 0.820(5) 1 calc PR A 1
H20B H 0.5756 0.2895 0.7130 0.064 Uiso 0.820(5) 1 calc PR A 1
Cl1 Cl 0.72242(9) 0.19878(16) 0.73376(12) 0.1039(6) Uani 0.820(5) 1 d PDU A 1
Cl2 Cl 0.57370(12) 0.21397(11) 0.83475(7) 0.0964(6) Uani 0.820(5) 1 d PD A 1
C20' C 0.614(2) 0.203(2) 0.7584(12) 0.074(8) Uiso 0.180(5) 1 d PDU A 2
H20A H 0.6332 0.1399 0.7625 0.089 Uiso 0.180(5) 1 calc PR A 2
H20B H 0.5523 0.2375 0.7358 0.089 Uiso 0.180(5) 1 calc PR A 2
Cl1' Cl 0.6924(8) 0.2472(8) 0.7129(5) 0.109(3) Uiso 0.180(5) 1 d PDU A 2
Cl2' Cl 0.6277(13) 0.2213(10) 0.8435(8) 0.195(6) Uiso 0.180(5) 1 d PD A 2
C202 C 0.5779(5) -0.0938(5) 1.1194(4) 0.158(3) Uiso 1 1 d . . .
H20C H 0.5176 -0.0460 1.1181 0.190 Uiso 1 1 calc R . .
H20D H 0.5817 -0.1440 1.1641 0.190 Uiso 1 1 calc R . .
Cl3 Cl 0.65956(13) -0.05608(11) 1.12937(10) 0.1474(6) Uani 1 1 d . . .
Cl4 Cl 0.58573(17) -0.12889(14) 1.03810(13) 0.1992(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'
N N 0.0061 0.0033 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.1800
0.00 0.00 1.00 0.1470
0.00 -1.00 0.00 0.0900
0.00 1.00 0.00 0.0900
-1.00 0.00 0.00 0.1080
1.00 0.00 0.00 0.0880
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
S4 Au S2 105.331(17) .
S4 Au S1 178.828(17) .
S2 Au S1 74.347(17) .
S4 Au S3 74.155(16) .
S2 Au S3 178.969(18) .
S1 Au S3 106.185(17) .
C10 S1 Au 89.25(6) .
C10 S2 Au 89.72(6) .
C30 S3 Au 89.44(6) .
C30 S4 Au 89.71(6) .
C9A C1 C2 120.54(18) .
C3 C2 C1 118.42(19) .
C3 C2 C11 122.34(18) .
C1 C2 C11 119.17(18) .
C4 C3 C2 121.89(19) .
C4A C4 C3 119.19(18) .
C4 C4A C9A 120.26(19) .
C4 C4A C4B 131.36(17) .
C9A C4A C4B 108.37(16) .
C5 C4B C8A 120.34(19) .
C5 C4B C4A 130.94(18) .
C8A C4B C4A 108.70(16) .
C6 C5 C4B 119.24(19) .
C5 C6 C7 122.00(18) .
C8 C7 C6 118.05(19) .
C8 C7 C15 121.75(19) .
C6 C7 C15 120.14(17) .
C8A C8 C7 120.90(18) .
C8 C8A C4B 119.45(17) .
C8 C8A C9 132.26(17) .
C4B C8A C9 108.26(17) .
C10 C9 C9A 127.02(17) .
C10 C9 C8A 127.03(17) .
C9A C9 C8A 105.90(15) .
C1 C9A C4A 119.54(17) .
C1 C9A C9 131.72(17) .
C4A C9A C9 108.69(16) .
C9 C10 S2 127.30(14) .
C9 C10 S1 126.03(15) .
S2 C10 S1 106.67(10) .
C12 C11 C2 112.26(19) .
C12 C11 C14 108.95(18) .
C2 C11 C14 110.39(17) .
C12 C11 C13 108.09(19) .
C2 C11 C13 108.20(17) .
C14 C11 C13 108.88(19) .
C16 C15 C17 109.4(2) .
C16 C15 C18 108.1(2) .
C17 C15 C18 107.8(2) .
C16 C15 C7 111.55(18) .
C17 C15 C7 109.02(18) .
C18 C15 C7 110.9(2) .
C29A C21 C22 120.90(17) .
C23 C22 C21 118.48(17) .
C23 C22 C31 122.33(16) .
C21 C22 C31 119.15(17) .
C22 C23 C24 121.52(17) .
C24A C24 C23 119.53(17) .
C24 C24A C29A 119.91(17) .
C24 C24A C24B 131.36(17) .
C29A C24A C24B 108.71(15) .
C25 C24B C28A 120.17(17) .
C25 C24B C24A 131.33(16) .
C28A C24B C24A 108.48(15) .
C24B C25 C26 119.34(17) .
C25 C26 C27 121.57(18) .
C28 C27 C26 118.45(17) .
C28 C27 C35 118.91(16) .
C26 C27 C35 122.63(17) .
C27 C28 C28A 121.03(16) .
C28 C28A C24B 119.45(17) .
C28 C28A C29 132.20(16) .
C24B C28A C29 108.35(15) .
C30 C29 C28A 126.79(16) .
C30 C29 C29A 126.92(17) .
C28A C29 C29A 106.28(15) .
C21 C29A C24A 119.58(16) .
C21 C29A C29 132.16(17) .
C24A C29A C29 108.16(16) .
C29 C30 S4 126.27(14) .
C29 C30 S3 127.04(14) .
S4 C30 S3 106.69(9) .
C22 C31 C33 113.29(16) .
C22 C31 C34 108.64(16) .
C33 C31 C34 107.27(16) .
C22 C31 C32 109.90(16) .
C33 C31 C32 107.75(16) .
C34 C31 C32 109.94(18) .
C37 C35 C36 107.73(18) .
C37 C35 C27 112.25(16) .
C36 C35 C27 109.63(16) .
C37 C35 C38 108.74(17) .
C36 C35 C38 108.95(18) .
C27 C35 C38 109.46(16) .
N1 P1 C41 109.87(10) .
N1 P1 C61 115.72(9) .
C41 P1 C61 106.99(10) .
N1 P1 C51 108.74(9) .
C41 P1 C51 109.08(9) .
C61 P1 C51 106.23(10) .
N1 P2 C71 111.17(10) .
N1 P2 C91 114.27(9) .
C71 P2 C91 108.95(10) .
N1 P2 C81 106.48(9) .
C71 P2 C81 107.38(9) .
C91 P2 C81 108.31(9) .
P1 N1 P2 140.76(12) .
C42 C41 C46 119.2(2) .
C42 C41 P1 122.59(17) .
C46 C41 P1 118.16(16) .
C43 C42 C41 120.0(2) .
C44 C43 C42 120.5(2) .
C43 C44 C45 120.2(2) .
C46 C45 C44 119.4(2) .
C45 C46 C41 120.6(2) .
C56 C51 C52 119.0(2) .
C56 C51 P1 121.53(16) .
C52 C51 P1 119.41(16) .
C53 C52 C51 120.6(2) .
C54 C53 C52 120.1(2) .
C53 C54 C55 119.9(2) .
C54 C55 C56 120.3(2) .
C51 C56 C55 120.0(2) .
C62 C61 C66 119.12(19) .
C62 C61 P1 122.38(17) .
C66 C61 P1 118.50(16) .
C61 C62 C63 120.2(2) .
C64 C63 C62 120.1(2) .
C63 C64 C65 120.2(2) .
C64 C65 C66 120.1(2) .
C65 C66 C61 120.2(2) .
C76 C71 C72 119.0(2) .
C76 C71 P2 118.48(17) .
C72 C71 P2 122.48(17) .
C73 C72 C71 119.2(2) .
C74 C73 C72 121.4(3) .
C73 C74 C75 119.9(2) .
C74 C75 C76 120.6(2) .
C75 C76 C71 119.9(2) .
C86 C81 C82 119.72(18) .
C86 C81 P2 118.96(14) .
C82 C81 P2 121.24(15) .
C83 C82 C81 119.60(19) .
C82 C83 C84 120.55(19) .
C85 C84 C83 119.86(19) .
C84 C85 C86 120.0(2) .
C85 C86 C81 120.28(18) .
C96 C91 C92 119.35(19) .
C96 C91 P2 118.93(15) .
C92 C91 P2 121.18(16) .
C93 C92 C91 119.7(2) .
C94 C93 C92 120.2(2) .
C93 C94 C95 120.6(2) .
C94 C95 C96 119.6(2) .
C95 C96 C91 120.5(2) .
C107 C101 C102 121.2(2) .
C107 C101 C106 120.82(18) .
C102 C101 C106 117.94(19) .
C103 C102 C101 121.3(2) .
C102 C103 C104 121.02(18) .
C110 C104 C103 121.07(18) .
C110 C104 C105 121.3(2) .
C103 C104 C105 117.60(19) .
C106 C105 C104 121.4(2) .
C105 C106 C101 120.76(19) .
C101 C107 C108 123.5(2) .
C101 C107 C109 123.1(2) .
C108 C107 C109 113.4(2) .
N2 C108 C107 177.1(3) .
N3 C109 C107 176.8(3) .
C104 C110 C112 123.11(18) .
C104 C110 C111 121.5(2) .
C112 C110 C111 115.40(19) .
N4 C111 C110 179.9(3) .
N5 C112 C110 177.5(2) .
C124 C121 C122 120.60(17) .
C124 C121 C123 121.56(19) .
C122 C121 C123 117.83(17) .
C123 C122 C121 121.35(17) 2_656
C122 C123 C121 120.82(18) 2_656
C121 C124 C126 121.0(2) .
C121 C124 C125 123.45(18) .
C126 C124 C125 115.49(18) .
N6 C125 C124 177.2(2) .
N7 C126 C124 178.9(3) .
Cl1 C201 Cl2 113.6(2) .
Cl1' C20' Cl2' 94.0(11) .
Cl3 C202 Cl4 114.8(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au S4 2.3291(5) .
Au S2 2.3307(5) .
Au S1 2.3308(5) .
Au S3 2.3358(4) .
S1 C10 1.7652(18) .
S2 C10 1.7461(19) .
S3 C30 1.7540(19) .
S4 C30 1.7519(18) .
C1 C9A 1.397(3) .
C1 C2 1.404(3) .
C2 C3 1.396(3) .
C2 C11 1.531(3) .
C3 C4 1.393(3) .
C4 C4A 1.386(3) .
C4A C9A 1.413(2) .
C4A C4B 1.455(3) .
C4B C5 1.388(3) .
C4B C8A 1.412(3) .
C5 C6 1.383(3) .
C6 C7 1.405(3) .
C7 C8 1.403(3) .
C7 C15 1.529(3) .
C8 C8A 1.391(3) .
C8A C9 1.479(2) .
C9 C10 1.361(2) .
C9 C9A 1.470(3) .
C11 C12 1.527(3) .
C11 C14 1.540(3) .
C11 C13 1.541(3) .
C15 C16 1.504(3) .
C15 C17 1.516(3) .
C15 C18 1.528(3) .
C21 C29A 1.389(3) .
C21 C22 1.399(2) .
C22 C23 1.396(3) .
C22 C31 1.529(3) .
C23 C24 1.397(3) .
C24 C24A 1.383(2) .
C24A C29A 1.418(2) .
C24A C24B 1.458(3) .
C24B C25 1.384(3) .
C24B C28A 1.417(2) .
C25 C26 1.397(3) .
C26 C27 1.403(3) .
C27 C28 1.394(3) .
C27 C35 1.539(3) .
C28 C28A 1.395(2) .
C28A C29 1.476(2) .
C29 C30 1.360(2) .
C29 C29A 1.476(2) .
C31 C33 1.535(3) .
C31 C34 1.536(3) .
C31 C32 1.538(3) .
C35 C37 1.525(3) .
C35 C36 1.532(3) .
C35 C38 1.539(3) .
P1 N1 1.5803(17) .
P1 C41 1.798(2) .
P1 C61 1.800(2) .
P1 C51 1.801(2) .
P2 N1 1.5812(17) .
P2 C71 1.794(2) .
P2 C91 1.794(2) .
P2 C81 1.7972(19) .
C41 C42 1.392(3) .
C41 C46 1.396(3) .
C42 C43 1.384(4) .
C43 C44 1.376(4) .
C44 C45 1.392(3) .
C45 C46 1.384(3) .
C51 C56 1.385(3) .
C51 C52 1.396(3) .
C52 C53 1.379(4) .
C53 C54 1.377(4) .
C54 C55 1.384(4) .
C55 C56 1.390(3) .
C61 C62 1.386(3) .
C61 C66 1.393(3) .
C62 C63 1.388(3) .
C63 C64 1.370(4) .
C64 C65 1.379(3) .
C65 C66 1.380(3) .
C71 C76 1.392(3) .
C71 C72 1.403(3) .
C72 C73 1.383(4) .
C73 C74 1.363(4) .
C74 C75 1.366(4) .
C75 C76 1.387(4) .
C81 C86 1.387(3) .
C81 C82 1.398(3) .
C82 C83 1.384(3) .
C83 C84 1.387(3) .
C84 C85 1.385(3) .
C85 C86 1.387(3) .
C91 C96 1.391(3) .
C91 C92 1.393(3) .
C92 C93 1.391(3) .
C93 C94 1.374(4) .
C94 C95 1.381(4) .
C95 C96 1.384(3) .
C101 C107 1.369(3) .
C101 C102 1.442(3) .
C101 C106 1.444(3) .
C102 C103 1.342(3) .
C103 C104 1.442(3) .
C104 C110 1.368(3) .
C104 C105 1.448(3) .
C105 C106 1.342(3) .
C107 C108 1.438(3) .
C107 C109 1.439(3) .
C108 N2 1.143(3) .
C109 N3 1.143(3) .
C110 C112 1.441(3) .
C110 C111 1.443(3) .
C111 N4 1.140(3) .
C112 N5 1.138(3) .
C121 C124 1.377(3) .
C121 C122 1.446(3) .
C121 C123 1.448(3) .
C122 C123 1.347(3) 2_656
C123 C122 1.347(3) 2_656
C124 C126 1.430(3) .
C124 C125 1.437(3) .
C125 N6 1.145(3) .
C126 N7 1.146(3) .
C201 Cl1 1.720(4) .
C201 Cl2 1.740(4) .
C20' Cl1' 1.741(16) .
C20' Cl2' 1.753(16) .
C202 Cl3 1.716(7) .
C202 Cl4 1.773(7) .
