#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179193 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/34/4313477.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_4313477
loop_
_publ_author_name
'Olivier Clot'
'Yumi Akahori'
'Carolyn Moorlag'
'Daniel B. Leznoff'
'Michael O. Wolf'
'Raymond J. Batchelor'
'Brian O. Patrick'
'Mikita Ishii'
_publ_contact_author
;
 D. Leznoff
 Dept. of Chemistry, Simon Fraser University
 8888 University Way
 Burnaby, B.C.
 Canada
 V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         604-291-3765
_publ_contact_author_phone       604-291-4887
_publ_section_title
;
 Model Complexes for Metallated Polythiophenes: Gold(I) and Palladium(II)
 Complexes of Bis(diphenylphosphino)oligothiophenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2704
_journal_page_last               2713
_journal_paper_doi               10.1021/ic0258328
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C66 H68 Au2 Cl2 P2 S4'
_chemical_formula_weight         1516.22
_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                 91.199(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1656(6)
_cell_length_b                   19.050(1)
_cell_length_c                   29.732(3)
_cell_measurement_reflns_used    11939
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.14
_cell_volume                     6322.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1943
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10302
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.941
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7734
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.759
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10302
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.759
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                5553
_reflns_number_total             10302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0258328si20030203_055733_6.cif
_cod_data_source_block           mw014
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6322.9(8)
_cod_database_code               4313477
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.58100(4) 0.93774(2) 0.376851(16) 0.02741(12) Uani 1 d . A 1
Au2 Au 0.41973(3) 0.91664(2) 0.292296(16) 0.02662(12) Uani 1 d . A 1
Cl1 Cl 0.6485(3) 1.03935(16) 0.34530(11) 0.0411(8) Uani 1 d . A 1
Cl2 Cl 0.5841(2) 0.86362(18) 0.26181(12) 0.0499(9) Uani 1 d . A 1
S1 S 0.1095(3) 0.62041(18) 0.32066(13) 0.0475(10) Uani 1 d . A 1
S2 S 0.1909(2) 0.77544(15) 0.35171(10) 0.0288(7) Uani 1 d . A 1
S3 S 0.2231(2) 0.90204(15) 0.45614(10) 0.0284(7) Uani 1 d . A 1
S4 S 0.1862(3) 0.9886(2) 0.54416(11) 0.0463(9) Uani 1 d . A 1
P1 P 0.5343(2) 0.83592(15) 0.40888(10) 0.0260(7) Uani 1 d . A 1
P2 P 0.2546(2) 0.96764(15) 0.31831(10) 0.0243(7) Uani 1 d . A 1
C1 C 0.1353(11) 0.5484(6) 0.2877(4) 0.044(3) Uani 1 d . A 1
H1 H 0.0752 0.5158 0.2786 0.053 Uiso 1 calc R A 1
C2 C 0.2504(10) 0.5438(6) 0.2765(4) 0.036(3) Uani 1 d . A 1
H2 H 0.2811 0.5065 0.2589 0.043 Uiso 1 calc R A 1
C3 C 0.3234(10) 0.6007(6) 0.2935(4) 0.029(3) Uani 1 d . A 1
C4 C 0.2589(9) 0.6462(6) 0.3184(4) 0.027(3) Uani 1 d . A 1
C5 C 0.2948(9) 0.7097(5) 0.3432(3) 0.021(2) Uani 1 d . A 1
C6 C 0.4018(9) 0.7281(5) 0.3614(4) 0.024(3) Uani 1 d . A 1
H6 H 0.4711 0.6994 0.3595 0.028 Uiso 1 calc R A 1
C7 C 0.4025(9) 0.7939(5) 0.3834(4) 0.024(3) Uani 1 d . A 1
C8 C 0.2915(8) 0.8270(5) 0.3812(4) 0.021(2) Uani 1 d . A 1
C9 C 0.2543(9) 0.8952(5) 0.4002(4) 0.021(3) Uani 1 d . A 1
C10 C 0.2380(7) 0.9572(5) 0.3792(4) 0.020(3) Uani 1 d . A 1
C11 C 0.2029(8) 1.0123(6) 0.4081(4) 0.024(3) Uani 1 d . A 1
H11 H 0.1889 1.0592 0.3984 0.029 Uiso 1 calc R A 1
C12 C 0.1913(8) 0.9904(6) 0.4516(4) 0.023(3) Uani 1 d . A 1
C13 C 0.1607(9) 1.0286(6) 0.4926(4) 0.031(3) Uani 1 d . A 1
C14 C 0.1181(9) 1.0977(7) 0.4959(4) 0.038(3) Uani 1 d . A 1
C15 C 0.1049(10) 1.1122(8) 0.5443(5) 0.048(4) Uani 1 d . A 1
H15 H 0.0749 1.1556 0.5551 0.058 Uiso 1 calc R A 1
C16 C 0.1376(9) 1.0606(7) 0.5715(4) 0.044(4) Uani 1 d . A 1
H16 H 0.1342 1.0637 0.6034 0.053 Uiso 1 calc R A 1
C17A C 0.4535(15) 0.6013(10) 0.2869(6) 0.027(5) Uiso 0.66(2) d PD A 1
H17A H 0.4838 0.6500 0.2896 0.032 Uiso 0.66 calc P A 1
H17B H 0.4710 0.5842 0.2563 0.032 Uiso 0.66 calc P A 1
C18A C 0.5172(11) 0.5550(9) 0.3217(6) 0.030(5) Uiso 0.66(2) d PD A 1
H18A H 0.5005 0.5727 0.3522 0.036 Uiso 0.66 calc P A 1
H18B H 0.4854 0.5066 0.3193 0.036 Uiso 0.66 calc P A 1
C19A C 0.6514(11) 0.5537(10) 0.3151(6) 0.042(6) Uiso 0.66(2) d PD A 1
H19A H 0.6812 0.6026 0.3143 0.050 Uiso 0.66 calc P A 1
H19B H 0.6677 0.5320 0.2856 0.050 Uiso 0.66 calc P A 1
C20A C 0.7211(16) 0.5138(12) 0.3514(7) 0.050(6) Uiso 0.66(2) d PD A 1
H20A H 0.7090 0.5366 0.3809 0.060 Uiso 0.66 calc P A 1
H20B H 0.6904 0.4652 0.3531 0.060 Uiso 0.66 calc P A 1
C21A C 0.8537(17) 0.5122(11) 0.3415(7) 0.046(6) Uiso 0.66(2) d PD A 1
H21A H 0.8659 0.4899 0.3119 0.055 Uiso 0.66 calc P A 1
H21B H 0.8848 0.5609 0.3401 0.055 Uiso 0.66 calc P A 1
C22A C 0.922(2) 0.4718(14) 0.3776(9) 0.086(10) Uiso 0.66(2) d PD A 1
H22A H 1.0082 0.4759 0.3726 0.129 Uiso 0.66 calc P A 1
H22B H 0.8985 0.4223 0.3764 0.129 Uiso 0.66 calc P A 1
H22C H 0.9036 0.4911 0.4072 0.129 Uiso 0.66 calc P A 1
C23 C 0.0847(12) 1.1443(7) 0.4615(5) 0.056(4) Uani 1 d . A 1
H23A H 0.0141 1.1716 0.4710 0.067 Uiso 1 calc . B 1
H23B H 0.0610 1.1171 0.4344 0.067 Uiso 1 calc . C 1
C24 C 0.1839(14) 1.1945(8) 0.4497(6) 0.068(5) Uani 1 d . A 1
H24A H 0.2089 1.2189 0.4778 0.082 Uiso 1 calc . D 1
H24B H 0.2530 1.1658 0.4403 0.082 Uiso 1 calc . E 1
C25 C 0.1639(14) 1.2490(8) 0.4148(5) 0.070(5) Uani 1 d . A 1
H25A H 0.0898 1.2749 0.4219 0.084 Uiso 1 calc . F 1
H25B H 0.1500 1.2253 0.3855 0.084 Uiso 1 calc . G 1
C26 C 0.2619(16) 1.3009(9) 0.4095(6) 0.084(5) Uani 1 d . A 1
H26A H 0.3354 1.2758 0.4007 0.101 Uiso 1 calc . H 1
H26B H 0.2786 1.3236 0.4389 0.101 Uiso 1 calc . I 1
C27 C 0.234(2) 1.3578(10) 0.3747(7) 0.115(8) Uani 1 d . A 1
H27A H 0.2154 1.3350 0.3454 0.139 Uiso 1 calc . J 1
H27B H 0.1616 1.3837 0.3839 0.139 Uiso 1 calc . K 1
C28 C 0.330(2) 1.4071(12) 0.3689(9) 0.155(10) Uani 1 d . A 1
H28A H 0.3060 1.4425 0.3465 0.233 Uiso 1 calc . L 1
H28B H 0.4013 1.3823 0.3585 0.233 Uiso 1 calc . M 1
H28C H 0.3489 1.4302 0.3976 0.233 Uiso 1 calc . N 1
C29 C 0.5042(8) 0.8414(5) 0.4683(4) 0.025(3) Uani 1 d . A 1
C30 C 0.5394(9) 0.8994(7) 0.4931(4) 0.040(3) Uani 1 d . A 1
H30 H 0.5831 0.9358 0.4790 0.048 Uiso 1 calc R A 1
C31 C 0.5120(10) 0.9055(7) 0.5381(5) 0.046(4) Uani 1 d . A 1
H31 H 0.5347 0.9462 0.5547 0.055 Uiso 1 calc R A 1
C32 C 0.4530(11) 0.8531(8) 0.5579(4) 0.051(4) Uani 1 d . A 1
H32 H 0.4363 0.8571 0.5890 0.061 Uiso 1 calc R A 1
C33 C 0.4158(9) 0.7944(7) 0.5356(4) 0.041(3) Uani 1 d . A 1
H33 H 0.3728 0.7587 0.5507 0.049 Uiso 1 calc R A 1
C34 C 0.4424(9) 0.7874(6) 0.4898(4) 0.037(3) Uani 1 d . A 1
H34 H 0.4187 0.7465 0.4736 0.044 Uiso 1 calc R A 1
C35 C 0.6554(8) 0.7740(6) 0.4028(4) 0.026(3) Uani 1 d . A 1
C36 C 0.6815(10) 0.7244(6) 0.4349(4) 0.041(3) Uani 1 d . A 1
H36 H 0.6318 0.7200 0.4603 0.049 Uiso 1 calc R A 1
C37 C 0.7794(11) 0.6806(7) 0.4308(5) 0.053(4) Uani 1 d . A 1
H37 H 0.7955 0.6458 0.4530 0.064 Uiso 1 calc R A 1
C38 C 0.8535(11) 0.6872(8) 0.3948(5) 0.057(4) Uani 1 d . A 1
H38 H 0.9235 0.6592 0.3926 0.068 Uiso 1 calc R A 1
C39 C 0.8244(11) 0.7348(8) 0.3622(5) 0.057(4) Uani 1 d . A 1
H39 H 0.8723 0.7375 0.3363 0.069 Uiso 1 calc R A 1
C40 C 0.7284(9) 0.7787(6) 0.3656(4) 0.041(3) Uani 1 d . A 1
H40 H 0.7117 0.8123 0.3428 0.049 Uiso 1 calc R A 1
C41 C 0.2531(9) 1.0612(6) 0.3080(4) 0.030(3) Uani 1 d . A 1
C42 C 0.3511(10) 1.1013(6) 0.3242(5) 0.044(3) Uani 1 d . A 1
H42 H 0.4116 1.0806 0.3428 0.052 Uiso 1 calc R A 1
C43 C 0.3570(11) 1.1714(7) 0.3124(5) 0.057(4) Uani 1 d . A 1
H43 H 0.4240 1.1987 0.3219 0.068 Uiso 1 calc R A 1
C44 C 0.2654(14) 1.2023(7) 0.2866(6) 0.064(5) Uani 1 d . A 1
H44 H 0.2695 1.2508 0.2794 0.077 Uiso 1 calc R A 1
C45 C 0.1730(12) 1.1647(7) 0.2722(5) 0.053(4) Uani 1 d . A 1
H45 H 0.1116 1.1861 0.2544 0.064 Uiso 1 calc R A 1
C46 C 0.1654(10) 1.0954(6) 0.2827(4) 0.040(3) Uani 1 d . A 1
H46 H 0.0976 1.0695 0.2723 0.048 Uiso 1 calc R A 1
C47 C 0.1167(8) 0.9301(5) 0.2938(4) 0.024(3) Uani 1 d . A 1
C48 C 0.0061(8) 0.9462(6) 0.3138(4) 0.030(3) Uani 1 d . A 1
H48 H 0.0021 0.9766 0.3390 0.036 Uiso 1 calc R A 1
C49 C -0.0966(9) 0.9159(6) 0.2949(4) 0.036(3) Uani 1 d . A 1
H49 H -0.1719 0.9246 0.3081 0.043 Uiso 1 calc R A 1
C50 C -0.0914(10) 0.8735(6) 0.2575(4) 0.037(3) Uani 1 d . A 1
H50 H -0.1631 0.8544 0.2448 0.044 Uiso 1 calc R A 1
C51 C 0.0159(9) 0.8587(6) 0.2385(4) 0.036(3) Uani 1 d . A 1
H51 H 0.0190 0.8284 0.2131 0.044 Uiso 1 calc R A 1
C52 C 0.1203(9) 0.8880(5) 0.2563(4) 0.029(3) Uani 1 d . A 1
H52 H 0.1947 0.8790 0.2425 0.035 Uiso 1 calc R A 1
C53 C 0.1793(12) 0.7009(7) 0.1628(6) 0.061(4) Uani 1 d D O 1
C54 C 0.2425(16) 0.7097(8) 0.2013(6) 0.078(5) Uani 1 d . O 1
H54 H 0.2249 0.6778 0.2248 0.093 Uiso 1 calc R O 1
C55 C 0.3261(14) 0.7572(10) 0.2109(7) 0.079(6) Uani 1 d . O 1
H55 H 0.3645 0.7573 0.2397 0.094 Uiso 1 calc R O 1
C56 C 0.3559(16) 0.8036(11) 0.1810(7) 0.088(6) Uani 1 d . O 1
H56 H 0.4149 0.8382 0.1878 0.106 Uiso 1 calc R O 1
C57 C 0.298(2) 0.8015(11) 0.1379(9) 0.136(10) Uani 1 d . O 1
H57 H 0.3194 0.8335 0.1149 0.163 Uiso 1 calc R O 1
C58 C 0.2046(15) 0.7481(11) 0.1301(6) 0.093(6) Uani 1 d . O 1
H58 H 0.1619 0.7466 0.1021 0.111 Uiso 1 calc R O 1
C59 C 0.0916(13) 0.6445(8) 0.1523(6) 0.081(6) Uani 1 d D O 1
H59A H 0.0595 0.6508 0.1216 1.315 Uiso 1 calc . P 1
H59B H 0.0260 0.6466 0.1736 1.315 Uiso 1 calc . Q 1
H59C H 0.1313 0.5987 0.1546 1.315 Uiso 1 calc . R 1
C60A C 0.229(2) 0.6243(14) 0.4836(9) 0.12(3) Uiso 0.280(8) d PGD S 2
C61A C 0.279(2) 0.6128(16) 0.5260(8) 0.034(11) Uiso 0.280(8) d PGD S 2
C62A C 0.392(3) 0.5825(18) 0.5304(11) 0.069(16) Uiso 0.280(8) d PG S 2
C63A C 0.455(2) 0.5637(18) 0.4922(14) 0.15(3) Uiso 0.280(8) d PG S 2
C64A C 0.404(3) 0.575(2) 0.4498(12) 0.083(19) Uiso 0.280(8) d PG S 2
C65A C 0.291(3) 0.6054(19) 0.4454(8) 0.09(2) Uiso 0.280(8) d PGD S 2
C66A C 0.107(3) 0.657(2) 0.4790(15) 0.083(19) Uiso 0.280(8) d PGD S 2
C60B C 0.090(3) 0.5512(13) 0.4809(9) 0.10(3) Uiso 0.222(8) d PGD T 3
C61B C 0.171(2) 0.5791(11) 0.4510(8) 0.09(2) Uiso 0.222(8) d PGD T 3
C62B C 0.1927(17) 0.6510(11) 0.4503(7) 0.026(12) Uiso 0.222(8) d PG T 3
C63B C 0.133(2) 0.6950(12) 0.4797(8) 0.014(10) Uiso 0.222(8) d PG T 3
C64B C 0.052(2) 0.6671(15) 0.5096(8) 0.056(18) Uiso 0.222(8) d PG T 3
C65B C 0.030(2) 0.5952(15) 0.5103(8) 0.038(14) Uiso 0.222(8) d PGD . 3
C66B C 0.068(4) 0.4756(13) 0.4816(13) 0.10(3) Uiso 0.222(8) d PGD . 3
C17B C 0.459(3) 0.6204(19) 0.2767(9) 0.033(11) Uiso 0.34(2) d PGD A 4
H17C H 0.4597 0.6245 0.2435 0.039 Uiso 0.34 calc P A 4
H17D H 0.4853 0.6658 0.2898 0.039 Uiso 0.34 calc P A 4
C18B C 0.545(3) 0.5618(19) 0.2922(11) 0.060(14) Uiso 0.34(2) d PD A 4
H18C H 0.5051 0.5158 0.2880 0.072 Uiso 0.34 calc P A 4
H18D H 0.6172 0.5625 0.2735 0.072 Uiso 0.34 calc P A 4
C19B C 0.582(3) 0.5709(19) 0.3416(10) 0.043(12) Uiso 0.34(2) d PD A 4
H19C H 0.5092 0.5709 0.3602 0.052 Uiso 0.34 calc P A 4
H19D H 0.6220 0.6169 0.3457 0.052 Uiso 0.34 calc P A 4
C20B C 0.666(4) 0.513(2) 0.3580(18) 0.088(18) Uiso 0.34(2) d PD A 4
H20C H 0.6767 0.5175 0.3910 0.106 Uiso 0.34 calc P A 4
H20D H 0.6258 0.4671 0.3524 0.106 Uiso 0.34 calc P A 4
C21B C 0.791(5) 0.509(3) 0.3378(18) 0.087(17) Uiso 0.34(2) d PD A 4
H21C H 0.8251 0.5565 0.3385 0.105 Uiso 0.34 calc P A 4
H21D H 0.7803 0.4954 0.3057 0.105 Uiso 0.34 calc P A 4
C22B C 0.884(4) 0.459(3) 0.359(2) 0.078(17) Uiso 0.34(2) d PD A 4
H22D H 0.9590 0.4629 0.3426 1.315 Uiso 0.34 calc P A 4
H22E H 0.8543 0.4105 0.3568 1.315 Uiso 0.34 calc P A 4
H22F H 0.8976 0.4714 0.3905 1.315 Uiso 0.34 calc P A 4
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 174.28(10) . . ?
P1 Au1 Au2 95.57(8) . . ?
Cl1 Au1 Au2 88.16(8) . . ?
P2 Au2 Cl2 176.87(12) . . ?
P2 Au2 Au1 97.63(8) . . ?
Cl2 Au2 Au1 85.49(9) . . ?
C1 S1 C4 91.8(6) . . ?
C8 S2 C5 93.2(5) . . ?
C9 S3 C12 92.5(5) . . ?
C16 S4 C13 91.2(6) . . ?
C35 P1 C29 106.9(5) . . ?
C35 P1 C7 105.7(5) . . ?
C29 P1 C7 105.4(5) . . ?
C35 P1 Au1 110.1(4) . . ?
C29 P1 Au1 114.7(4) . . ?
C7 P1 Au1 113.5(3) . . ?
C41 P2 C10 105.9(5) . . ?
C41 P2 C47 108.2(5) . . ?
C10 P2 C47 104.3(4) . . ?
C41 P2 Au2 112.0(3) . . ?
C10 P2 Au2 113.3(3) . . ?
C47 P2 Au2 112.6(3) . . ?
C2 C1 S1 111.7(9) . . ?
C1 C2 C3 113.7(10) . . ?
C4 C3 C2 111.7(10) . . ?
C4 C3 C17A 127.2(12) . . ?
C2 C3 C17A 120.9(12) . . ?
C4 C3 C17B 121.4(15) . . ?
C2 C3 C17B 125.6(15) . . ?
C17A C3 C17B 16.4(12) . . ?
C3 C4 C5 131.2(10) . . ?
C3 C4 S1 111.1(8) . . ?
C5 C4 S1 117.7(8) . . ?
C6 C5 C4 130.3(10) . . ?
C6 C5 S2 110.1(8) . . ?
C4 C5 S2 119.6(8) . . ?
C5 C6 C7 114.4(9) . . ?
C8 C7 C6 112.6(9) . . ?
C8 C7 P1 122.0(8) . . ?
C6 C7 P1 125.2(8) . . ?
C7 C8 C9 129.6(9) . . ?
C7 C8 S2 109.6(8) . . ?
C9 C8 S2 120.8(7) . . ?
C10 C9 C8 129.0(10) . . ?
C10 C9 S3 110.9(8) . . ?
C8 C9 S3 120.1(8) . . ?
C9 C10 C11 113.8(10) . . ?
C9 C10 P2 122.6(8) . . ?
C11 C10 P2 123.6(8) . . ?
C12 C11 C10 112.3(10) . . ?
C11 C12 C13 131.5(10) . . ?
C11 C12 S3 110.4(8) . . ?
C13 C12 S3 118.1(8) . . ?
C14 C13 C12 127.5(11) . . ?
C14 C13 S4 113.7(9) . . ?
C12 C13 S4 118.7(8) . . ?
C23 C14 C13 129.0(11) . . ?
C23 C14 C15 124.3(12) . . ?
C13 C14 C15 106.6(12) . . ?
C16 C15 C14 115.3(12) . . ?
C15 C16 S4 113.3(10) . . ?
C3 C17A C18A 110.7(13) . . ?
C19A C18A C17A 111.7(13) . . ?
C18A C19A C20A 114.1(15) . . ?
C21A C20A C19A 111.1(17) . . ?
C22A C21A C20A 110.7(17) . . ?
C14 C23 C24 112.7(13) . . ?
C25 C24 C23 120.4(13) . . ?
C24 C25 C26 116.1(13) . . ?
C25 C26 C27 113.8(16) . . ?
C28 C27 C26 114(2) . . ?
C30 C29 C34 118.9(12) . . ?
C30 C29 P1 120.7(9) . . ?
C34 C29 P1 120.4(9) . . ?
C29 C30 C31 121.1(12) . . ?
C32 C31 C30 118.9(13) . . ?
C31 C32 C33 123.2(13) . . ?
C32 C33 C34 118.8(12) . . ?
C29 C34 C33 119.2(12) . . ?
C36 C35 C40 118.5(10) . . ?
C36 C35 P1 121.9(9) . . ?
C40 C35 P1 119.4(9) . . ?
C35 C36 C37 120.9(12) . . ?
C38 C37 C36 120.2(13) . . ?
C39 C38 C37 118.6(12) . . ?
C38 C39 C40 122.1(14) . . ?
C39 C40 C35 119.7(13) . . ?
C46 C41 C42 117.8(11) . . ?
C46 C41 P2 124.0(9) . . ?
C42 C41 P2 118.0(9) . . ?
C43 C42 C41 118.4(11) . . ?
C42 C43 C44 120.6(12) . . ?
C45 C44 C43 120.6(13) . . ?
C44 C45 C46 120.3(13) . . ?
C45 C46 C41 122.3(12) . . ?
C52 C47 C48 120.5(10) . . ?
C52 C47 P2 120.7(7) . . ?
C48 C47 P2 118.8(8) . . ?
C49 C48 C47 117.3(11) . . ?
C50 C49 C48 121.5(10) . . ?
C51 C50 C49 120.5(11) . . ?
C50 C51 C52 119.8(11) . . ?
C47 C52 C51 120.3(10) . . ?
C54 C53 C58 114.5(15) . . ?
C54 C53 C59 127.1(16) . . ?
C58 C53 C59 118.4(16) . . ?
C55 C54 C53 128.5(18) . . ?
C56 C55 C54 120(2) . . ?
C55 C56 C57 119(2) . . ?
C56 C57 C58 118(2) . . ?
C53 C58 C57 120.1(18) . . ?
C61A C60A C65A 120.0 . . ?
C61A C60A C66A 119.9 . . ?
C65A C60A C66A 120.1 . . ?
C62A C61A C60A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C64A C65A C60A 120.0 . . ?
C61B C60B C65B 120.0 . . ?
C61B C60B C66B 120.0 . . ?
C65B C60B C66B 120.0 . . ?
C62B C61B C60B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C62B C63B C64B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C64B C65B C60B 120.0 . . ?
C64B C65B C66B 150(3) . 3_566 ?
C60B C65B C66B 86(2) . 3_566 ?
C60B C66B C65B 150(4) . 3_566 ?
C18B C17B C3 108(2) . . ?
C19B C18B C17B 111(3) . . ?
C18B C19B C20B 112(3) . . ?
C21B C20B C19B 118(4) . . ?
C20B C21B C22B 119(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 2.228(3) . ?
Au1 Cl1 2.286(3) . ?
Au1 Au2 3.0879(7) . ?
Au2 P2 2.236(3) . ?
Au2 Cl2 2.298(3) . ?
S1 C1 1.713(11) . ?
S1 C4 1.742(10) . ?
S2 C8 1.720(10) . ?
S2 C5 1.730(10) . ?
S3 C9 1.711(11) . ?
S3 C12 1.724(11) . ?
S4 C16 1.691(13) . ?
S4 C13 1.729(12) . ?
P1 C35 1.806(10) . ?
P1 C29 1.809(12) . ?
P1 C7 1.826(11) . ?
P2 C41 1.809(11) . ?
P2 C10 1.833(11) . ?
P2 C47 1.835(10) . ?
C1 C2 1.337(15) . ?
C2 C3 1.441(15) . ?
C3 C4 1.358(14) . ?
C3 C17A 1.47(2) . ?
C3 C17B 1.65(3) . ?
C4 C5 1.466(14) . ?
C5 C6 1.348(13) . ?
C6 C7 1.414(14) . ?
C7 C8 1.392(13) . ?
C8 C9 1.479(13) . ?
C9 C10 1.347(13) . ?
C10 C11 1.418(13) . ?
C11 C12 1.369(14) . ?
C12 C13 1.468(14) . ?
C13 C14 1.403(15) . ?
C14 C23 1.400(19) . ?
C14 C15 1.475(17) . ?
C15 C16 1.320(17) . ?
C17A C18A 1.525(8) . ?
C18A C19A 1.515(11) . ?
C19A C20A 1.520(11) . ?
C20A C21A 1.515(11) . ?
C21A C22A 1.513(11) . ?
C23 C24 1.51(2) . ?
C24 C25 1.48(2) . ?
C25 C26 1.49(2) . ?
C26 C27 1.53(2) . ?
C27 C28 1.44(3) . ?
C29 C30 1.380(15) . ?
C29 C34 1.401(15) . ?
C30 C31 1.385(17) . ?
C31 C32 1.338(17) . ?
C32 C33 1.361(17) . ?
C33 C34 1.407(16) . ?
C35 C36 1.371(16) . ?
C35 C40 1.389(15) . ?
C36 C37 1.382(15) . ?
C37 C38 1.373(18) . ?
C38 C39 1.360(19) . ?
C39 C40 1.365(15) . ?
C41 C46 1.384(15) . ?
C41 C42 1.411(15) . ?
C42 C43 1.383(16) . ?
C43 C44 1.396(19) . ?
C44 C45 1.321(18) . ?
C45 C46 1.359(16) . ?
C47 C52 1.375(15) . ?
C47 C48 1.414(13) . ?
C48 C49 1.392(14) . ?
C49 C50 1.375(16) . ?
C50 C51 1.365(15) . ?
C51 C52 1.388(14) . ?
C53 C54 1.344(19) . ?
C53 C58 1.36(2) . ?
C53 C59 1.484(8) . ?
C54 C55 1.33(2) . ?
C55 C56 1.30(2) . ?
C56 C57 1.42(3) . ?
C57 C58 1.47(2) . ?
C60A C61A 1.3900 . ?
C60A C65A 1.3900 . ?
C60A C66A 1.4965 . ?
C61A C62A 1.3900 . ?
C62A C63A 1.3900 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C60B C61B 1.3900 . ?
C60B C65B 1.3900 . ?
C60B C66B 1.4630 . ?
C61B C62B 1.3900 . ?
C62B C63B 1.3900 . ?
C63B C64B 1.3900 . ?
C64B C65B 1.3900 . ?
C65B C66B 1.76(5) 3_566 ?
C66B C65B 1.76(5) 3_566 ?
C17B C18B 1.533(10) . ?
C18B C19B 1.528(13) . ?
C19B C20B 1.531(13) . ?
C20B C21B 1.528(13) . ?
C21B C22B 1.530(13) . ?
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 90.89(11) . . . . ?
Cl1 Au1 Au2 P2 -93.46(11) . . . . ?
P1 Au1 Au2 Cl2 -89.40(12) . . . . ?
Cl1 Au1 Au2 Cl2 86.24(12) . . . . ?
Cl1 Au1 P1 C35 -26.5(13) . . . . ?
Au2 Au1 P1 C35 103.9(4) . . . . ?
Cl1 Au1 P1 C29 94.0(12) . . . . ?
Au2 Au1 P1 C29 -135.5(3) . . . . ?
Cl1 Au1 P1 C7 -144.7(11) . . . . ?
Au2 Au1 P1 C7 -14.3(4) . . . . ?
Cl2 Au2 P2 C41 -87(2) . . . . ?
Au1 Au2 P2 C41 87.7(4) . . . . ?
Cl2 Au2 P2 C10 153(2) . . . . ?
Au1 Au2 P2 C10 -31.9(3) . . . . ?
Cl2 Au2 P2 C47 35(2) . . . . ?
Au1 Au2 P2 C47 -150.1(4) . . . . ?
C4 S1 C1 C2 1.0(11) . . . . ?
S1 C1 C2 C3 -1.6(15) . . . . ?
C1 C2 C3 C4 1.5(15) . . . . ?
C1 C2 C3 C17A 175.8(12) . . . . ?
C1 C2 C3 C17B -165.5(16) . . . . ?
C2 C3 C4 C5 178.0(11) . . . . ?
C17A C3 C4 C5 4(2) . . . . ?
C17B C3 C4 C5 -14(2) . . . . ?
C2 C3 C4 S1 -0.7(12) . . . . ?
C17A C3 C4 S1 -174.5(11) . . . . ?
C17B C3 C4 S1 166.9(14) . . . . ?
C1 S1 C4 C3 -0.1(10) . . . . ?
C1 S1 C4 C5 -179.0(9) . . . . ?
C3 C4 C5 C6 -26(2) . . . . ?
S1 C4 C5 C6 152.6(10) . . . . ?
C3 C4 C5 S2 152.9(11) . . . . ?
S1 C4 C5 S2 -28.5(12) . . . . ?
C8 S2 C5 C6 -1.5(8) . . . . ?
C8 S2 C5 C4 179.4(9) . . . . ?
C4 C5 C6 C7 -179.4(11) . . . . ?
S2 C5 C6 C7 1.7(12) . . . . ?
C5 C6 C7 C8 -1.0(14) . . . . ?
C5 C6 C7 P1 -176.7(8) . . . . ?
C35 P1 C7 C8 -178.8(9) . . . . ?
C29 P1 C7 C8 68.1(10) . . . . ?
Au1 P1 C7 C8 -58.1(10) . . . . ?
C35 P1 C7 C6 -3.6(11) . . . . ?
C29 P1 C7 C6 -116.6(10) . . . . ?
Au1 P1 C7 C6 117.1(9) . . . . ?
C6 C7 C8 C9 179.2(10) . . . . ?
P1 C7 C8 C9 -4.9(16) . . . . ?
C6 C7 C8 S2 -0.2(12) . . . . ?
P1 C7 C8 S2 175.6(6) . . . . ?
C5 S2 C8 C7 1.0(8) . . . . ?
C5 S2 C8 C9 -178.5(9) . . . . ?
C7 C8 C9 C10 102.5(14) . . . . ?
S2 C8 C9 C10 -78.1(13) . . . . ?
C7 C8 C9 S3 -78.6(13) . . . . ?
S2 C8 C9 S3 100.8(9) . . . . ?
C12 S3 C9 C10 -1.5(7) . . . . ?
C12 S3 C9 C8 179.4(8) . . . . ?
C8 C9 C10 C11 -179.5(9) . . . . ?
S3 C9 C10 C11 1.6(11) . . . . ?
C8 C9 C10 P2 2.7(14) . . . . ?
S3 C9 C10 P2 -176.2(5) . . . . ?
C41 P2 C10 C9 -169.2(8) . . . . ?
C47 P2 C10 C9 76.7(8) . . . . ?
Au2 P2 C10 C9 -46.1(9) . . . . ?
C41 P2 C10 C11 13.2(9) . . . . ?
C47 P2 C10 C11 -100.8(8) . . . . ?
Au2 P2 C10 C11 136.3(7) . . . . ?
C9 C10 C11 C12 -0.8(12) . . . . ?
P2 C10 C11 C12 177.0(7) . . . . ?
C10 C11 C12 C13 178.1(9) . . . . ?
C10 C11 C12 S3 -0.4(10) . . . . ?
C9 S3 C12 C11 1.1(7) . . . . ?
C9 S3 C12 C13 -177.6(8) . . . . ?
C11 C12 C13 C14 10.0(18) . . . . ?
S3 C12 C13 C14 -171.6(9) . . . . ?
C11 C12 C13 S4 -165.8(9) . . . . ?
S3 C12 C13 S4 12.5(11) . . . . ?
C16 S4 C13 C14 1.6(9) . . . . ?
C16 S4 C13 C12 178.0(8) . . . . ?
C12 C13 C14 C23 6(2) . . . . ?
S4 C13 C14 C23 -177.7(11) . . . . ?
C12 C13 C14 C15 -178.2(10) . . . . ?
S4 C13 C14 C15 -2.1(11) . . . . ?
C23 C14 C15 C16 177.7(12) . . . . ?
C13 C14 C15 C16 1.8(14) . . . . ?
C14 C15 C16 S4 -0.7(14) . . . . ?
C13 S4 C16 C15 -0.5(10) . . . . ?
C4 C3 C17A C18A 92.4(18) . . . . ?
C2 C3 C17A C18A -80.9(17) . . . . ?
C17B C3 C17A C18A 167(7) . . . . ?
C3 C17A C18A C19A 179.0(14) . . . . ?
C17A C18A C19A C20A 174.6(16) . . . . ?
C18A C19A C20A C21A 177.6(17) . . . . ?
C19A C20A C21A C22A -179(2) . . . . ?
C13 C14 C23 C24 -96.7(15) . . . . ?
C15 C14 C23 C24 88.5(15) . . . . ?
C14 C23 C24 C25 -178.3(13) . . . . ?
C23 C24 C25 C26 173.0(13) . . . . ?
C24 C25 C26 C27 -177.3(16) . . . . ?
C25 C26 C27 C28 -178.7(19) . . . . ?
C35 P1 C29 C30 105.7(9) . . . . ?
C7 P1 C29 C30 -142.1(8) . . . . ?
Au1 P1 C29 C30 -16.6(10) . . . . ?
C35 P1 C29 C34 -75.7(9) . . . . ?
C7 P1 C29 C34 36.5(9) . . . . ?
Au1 P1 C29 C34 162.1(7) . . . . ?
C34 C29 C30 C31 -1.6(16) . . . . ?
P1 C29 C30 C31 177.1(8) . . . . ?
C29 C30 C31 C32 1.7(18) . . . . ?
C30 C31 C32 C33 -1.5(19) . . . . ?
C31 C32 C33 C34 1.3(19) . . . . ?
C30 C29 C34 C33 1.3(15) . . . . ?
P1 C29 C34 C33 -177.3(8) . . . . ?
C32 C33 C34 C29 -1.1(17) . . . . ?
C29 P1 C35 C36 21.9(11) . . . . ?
C7 P1 C35 C36 -90.1(11) . . . . ?
Au1 P1 C35 C36 147.0(9) . . . . ?
C29 P1 C35 C40 -154.8(9) . . . . ?
C7 P1 C35 C40 93.3(10) . . . . ?
Au1 P1 C35 C40 -29.7(10) . . . . ?
C40 C35 C36 C37 0.9(19) . . . . ?
P1 C35 C36 C37 -175.7(10) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C39 -4(2) . . . . ?
C37 C38 C39 C40 4(2) . . . . ?
C38 C39 C40 C35 -2(2) . . . . ?
C36 C35 C40 C39 -0.7(18) . . . . ?
P1 C35 C40 C39 176.1(10) . . . . ?
C10 P2 C41 C46 -116.0(10) . . . . ?
C47 P2 C41 C46 -4.6(11) . . . . ?
Au2 P2 C41 C46 120.1(9) . . . . ?
C10 P2 C41 C42 68.3(10) . . . . ?
C47 P2 C41 C42 179.7(9) . . . . ?
Au2 P2 C41 C42 -55.7(10) . . . . ?
C46 C41 C42 C43 -2.8(17) . . . . ?
P2 C41 C42 C43 173.2(10) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C42 C43 C44 C45 -2(2) . . . . ?
C43 C44 C45 C46 1(2) . . . . ?
C44 C45 C46 C41 -1(2) . . . . ?
C42 C41 C46 C45 2.0(18) . . . . ?
P2 C41 C46 C45 -173.8(10) . . . . ?
C41 P2 C47 C52 109.8(9) . . . . ?
C10 P2 C47 C52 -137.7(9) . . . . ?
Au2 P2 C47 C52 -14.5(10) . . . . ?
C41 P2 C47 C48 -69.0(9) . . . . ?
C10 P2 C47 C48 43.5(9) . . . . ?
Au2 P2 C47 C48 166.7(7) . . . . ?
C52 C47 C48 C49 2.3(16) . . . . ?
P2 C47 C48 C49 -178.9(8) . . . . ?
C47 C48 C49 C50 -1.9(17) . . . . ?
C48 C49 C50 C51 1.6(19) . . . . ?
C49 C50 C51 C52 -1.6(19) . . . . ?
C48 C47 C52 C51 -2.5(17) . . . . ?
P2 C47 C52 C51 178.8(9) . . . . ?
C50 C51 C52 C47 2.1(18) . . . . ?
C58 C53 C54 C55 -1(3) . . . . ?
C59 C53 C54 C55 175.9(17) . . . . ?
C53 C54 C55 C56 1(3) . . . . ?
C54 C55 C56 C57 -1(3) . . . . ?
C55 C56 C57 C58 2(3) . . . . ?
C54 C53 C58 C57 2(2) . . . . ?
C59 C53 C58 C57 -175.1(15) . . . . ?
C56 C57 C58 C53 -3(3) . . . . ?
C65A C60A C61A C62A 0.0 . . . . ?
C66A C60A C61A C62A -179.9 . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C60A 0.0 . . . . ?
C61A C60A C65A C64A 0.0 . . . . ?
C66A C60A C65A C64A 179.9 . . . . ?
C65B C60B C61B C62B 0.0 . . . . ?
C66B C60B C61B C62B -180.0 . . . . ?
C60B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C65B 0.0 . . . . ?
C63B C64B C65B C60B 0.0 . . . . ?
C63B C64B C65B C66B -147(5) . . . 3_566 ?
C61B C60B C65B C64B 0.0 . . . . ?
C66B C60B C65B C64B 180.0 . . . . ?
C61B C60B C65B C66B 164(3) . . . 3_566 ?
C66B C60B C65B C66B -16(3) . . . 3_566 ?
C61B C60B C66B C65B -147(8) . . . 3_566 ?
C65B C60B C66B C65B 33(8) . . . 3_566 ?
C4 C3 C17B C18B 125(2) . . . . ?
C2 C3 C17B C18B -69(3) . . . . ?
C17A C3 C17B C18B 10(5) . . . . ?
C3 C17B C18B C19B -80(4) . . . . ?
C17B C18B C19B C20B 179(3) . . . . ?
C18B C19B C20B C21B 66(6) . . . . ?
C19B C20B C21B C22B 170(5) . . . . ?
