#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/05/7010546.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_7010546
loop_
_publ_author_name
'Wilton-Ely, James D. E. T.'
'Schier, Annette'
'Mitzel, Norbert W.'
'Schmidbaur, Hubert'
_publ_section_title
;
 Structural diversity in gold(I) complexes of 4-sulfanylbenzoic acid
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1058
_journal_paper_doi               10.1039/b100113m
_journal_year                    2001
_chemical_formula_sum            'C25 H20 Au Cl3 N O2 P S'
_chemical_formula_weight         732.77
_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   found
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.530(1)
_cell_angle_beta                 90.423(1)
_cell_angle_gamma                102.696(1)
_cell_formula_units_Z            4
_cell_length_a                   8.3563(1)
_cell_length_b                   17.4820(3)
_cell_length_c                   19.2000(3)
_cell_measurement_temperature    143(2)
_cell_volume                     2642.92(7)
_computing_cell_refinement       SCALEPACK
_computing_data_collection       XPRESS
_computing_data_reduction        SCALEPACK
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'NONIUS DIP2020H'
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59270
_diffrn_reflns_theta_full        31.67
_diffrn_reflns_theta_max         31.67
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    6.033
_exptl_absorpt_correction_T_max  0.5837
_exptl_absorpt_correction_T_min  0.2648
_exptl_absorpt_correction_type   DELABS
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    'riding (CH) isotropic (OH)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         15978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0114P)²+6.9613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                13284
_reflns_number_total             15978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100113m.txt
_cod_data_source_block           jam9
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010546
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
Au1 Au 0.735946(19) 0.555853(10) 0.052270(8) 0.02425(4) Uani 1 1 d . . .
S1 S 0.52027(13) 0.46342(7) 0.07996(6) 0.0269(2) Uani 1 1 d . . .
P1 P 0.94828(13) 0.64825(7) 0.02844(6) 0.0233(2) Uani 1 1 d . . .
O1 O 0.6129(4) 0.5618(2) 0.44338(18) 0.0340(8) Uani 1 1 d . . .
H1 H 0.606(8) 0.561(4) 0.481(3) 0.041(18) Uiso 1 1 d . . .
O2 O 0.4060(4) 0.4515(2) 0.42342(17) 0.0329(7) Uani 1 1 d . . .
Au2 Au 0.732908(19) 0.055227(10) 0.471424(8) 0.02404(4) Uani 1 1 d . . .
P2 P 0.94207(13) 0.15315(7) 0.53573(6) 0.0224(2) Uani 1 1 d . . .
S2 S 0.52037(14) -0.04209(7) 0.40195(6) 0.0281(2) Uani 1 1 d . . .
O3 O 0.6079(5) 0.0569(2) 0.0857(2) 0.0424(9) Uani 1 1 d . . .
H3 H 0.602(9) 0.059(4) 0.050(4) 0.05(2) Uiso 1 1 d . . .
O4 O 0.4026(5) -0.0541(3) 0.05183(18) 0.0434(9) Uani 1 1 d . . .
C11 C 0.5217(5) 0.4814(3) 0.1739(2) 0.0230(8) Uani 1 1 d . . .
C12 C 0.4120(6) 0.4237(3) 0.2006(2) 0.0290(9) Uani 1 1 d . . .
H12D H 0.3399 0.3793 0.1681 0.035 Uiso 1 1 calc R . .
C13 C 0.4087(6) 0.4314(3) 0.2740(2) 0.0297(9) Uani 1 1 d . . .
H13C H 0.3350 0.3916 0.2912 0.036 Uiso 1 1 calc R . .
C14 C 0.5118(5) 0.4966(3) 0.3232(2) 0.0235(8) Uani 1 1 d . . .
C15 C 0.6191(5) 0.5550(3) 0.2968(2) 0.0252(8) Uani 1 1 d . . .
H15A H 0.6894 0.6000 0.3295 0.030 Uiso 1 1 calc R . .
C16 C 0.6235(5) 0.5476(3) 0.2233(2) 0.0245(8) Uani 1 1 d . . .
H16A H 0.6961 0.5878 0.2062 0.029 Uiso 1 1 calc R . .
C17 C 0.5052(5) 0.5014(3) 0.4006(2) 0.0255(8) Uani 1 1 d . . .
C21 C 0.5201(5) -0.0252(3) 0.3153(2) 0.0234(8) Uani 1 1 d . . .
C22 C 0.4034(6) -0.0804(3) 0.2630(2) 0.0373(11) Uani 1 1 d . . .
H22D H 0.3284 -0.1233 0.2757 0.045 Uiso 1 1 calc R . .
C23 C 0.3973(6) -0.0728(3) 0.1936(3) 0.0374(11) Uani 1 1 d . . .
H23D H 0.3177 -0.1105 0.1588 0.045 Uiso 1 1 calc R . .
C24 C 0.5061(6) -0.0106(3) 0.1735(2) 0.0283(9) Uani 1 1 d . . .
C25 C 0.6213(6) 0.0451(3) 0.2256(2) 0.0311(9) Uani 1 1 d . . .
H25A H 0.6951 0.0884 0.2128 0.037 Uiso 1 1 calc R . .
C26 C 0.6284(6) 0.0375(3) 0.2957(2) 0.0288(9) Uani 1 1 d . . .
H26A H 0.7076 0.0753 0.3306 0.035 Uiso 1 1 calc R . .
C27 C 0.5000(6) -0.0040(3) 0.0984(2) 0.0303(9) Uani 1 1 d . . .
C111 C 0.9012(5) 0.7465(3) 0.0352(2) 0.0273(8) Uani 1 1 d . . .
C112 C 1.0258(6) 0.8154(3) 0.0428(3) 0.0348(10) Uani 1 1 d . . .
H11E H 1.1375 0.8118 0.0451 0.042 Uiso 1 1 calc R . .
C113 C 0.9879(7) 0.8890(4) 0.0472(3) 0.0472(14) Uani 1 1 d . . .
H11A H 1.0741 0.9358 0.0512 0.057 Uiso 1 1 calc R . .
C114 C 0.8275(7) 0.8961(3) 0.0459(3) 0.0418(12) Uani 1 1 d . . .
H11B H 0.8033 0.9477 0.0508 0.050 Uiso 1 1 calc R . .
C115 C 0.7010(7) 0.8275(3) 0.0376(3) 0.0414(12) Uani 1 1 d . . .
H11C H 0.5898 0.8319 0.0362 0.050 Uiso 1 1 calc R . .
C116 C 0.7369(6) 0.7525(3) 0.0313(3) 0.0321(10) Uani 1 1 d . . .
H11D H 0.6505 0.7052 0.0243 0.039 Uiso 1 1 calc R . .
C121 C 1.1171(5) 0.6693(3) 0.0959(2) 0.0269(8) Uani 1 1 d . . .
C122 C 1.2709(6) 0.6543(3) 0.0809(3) 0.0315(9) Uani 1 1 d . . .
H12E H 1.2980 0.6368 0.0324 0.038 Uiso 1 1 calc R . .
C123 C 1.3850(6) 0.6653(3) 0.1375(3) 0.0396(11) Uani 1 1 d . . .
H12A H 1.4913 0.6557 0.1278 0.048 Uiso 1 1 calc R . .
C124 C 1.3445(7) 0.6898(4) 0.2075(3) 0.0424(12) Uani 1 1 d . . .
H12B H 1.4212 0.6959 0.2464 0.051 Uiso 1 1 calc R . .
C125 C 1.1904(7) 0.7056(4) 0.2208(3) 0.0448(13) Uani 1 1 d . . .
H12C H 1.1635 0.7242 0.2692 0.054 Uiso 1 1 calc R . .
C126 C 1.0766(6) 0.6948(3) 0.1657(3) 0.0333(10) Uani 1 1 d . . .
H12F H 0.9708 0.7049 0.1755 0.040 Uiso 1 1 calc R . .
C131 C 1.0253(5) 0.6206(3) -0.0604(2) 0.0250(8) Uani 1 1 d . . .
C132 C 0.9459(6) 0.5500(3) -0.1100(3) 0.0331(10) Uani 1 1 d . . .
H13E H 0.8549 0.5141 -0.0971 0.040 Uiso 1 1 calc R . .
C133 C 1.0021(7) 0.5320(4) -0.1799(3) 0.0421(12) Uani 1 1 d . . .
H13A H 0.9504 0.4837 -0.2149 0.051 Uiso 1 1 calc R . .
C134 C 1.1327(8) 0.5855(4) -0.1965(3) 0.0450(14) Uani 1 1 d . . .
H13B H 1.1711 0.5749 -0.2436 0.054 Uiso 1 1 calc R . .
C135 C 1.2087(7) 0.6549(4) -0.1448(3) 0.0475(14) Uani 1 1 d . . .
H13D H 1.2998 0.6908 -0.1574 0.057 Uiso 1 1 calc R . .
N136 N 1.1582(5) 0.6742(3) -0.0759(3) 0.0412(10) Uani 1 1 d . . .
C211 C 0.8946(5) 0.2519(3) 0.5647(2) 0.0233(8) Uani 1 1 d . . .
C212 C 1.0153(5) 0.3238(3) 0.5718(2) 0.0286(9) Uani 1 1 d . . .
H21E H 1.1238 0.3215 0.5585 0.034 Uiso 1 1 calc R . .
C213 C 0.9756(6) 0.3981(3) 0.5982(3) 0.0357(10) Uani 1 1 d . . .
H21A H 1.0574 0.4467 0.6027 0.043 Uiso 1 1 calc R . .
C214 C 0.8181(7) 0.4029(3) 0.6183(3) 0.0392(11) Uani 1 1 d . . .
H21B H 0.7928 0.4542 0.6375 0.047 Uiso 1 1 calc R . .
C215 C 0.6977(6) 0.3317(3) 0.6101(3) 0.0369(11) Uani 1 1 d . . .
H21C H 0.5890 0.3345 0.6227 0.044 Uiso 1 1 calc R . .
C216 C 0.7354(5) 0.2566(3) 0.5837(3) 0.0297(9) Uani 1 1 d . . .
H21D H 0.6526 0.2083 0.5786 0.036 Uiso 1 1 calc R . .
C221 C 1.0183(5) 0.1341(3) 0.6167(2) 0.0256(8) Uani 1 1 d . . .
C222 C 0.9636(7) 0.0583(3) 0.6300(3) 0.0391(11) Uani 1 1 d . . .
H22E H 0.8870 0.0170 0.5966 0.047 Uiso 1 1 calc R . .
C223 C 1.0202(8) 0.0430(4) 0.6916(4) 0.0528(15) Uani 1 1 d . . .
H22A H 0.9838 -0.0092 0.6998 0.063 Uiso 1 1 calc R . .
C224 C 1.1282(8) 0.1021(4) 0.7410(3) 0.0468(14) Uani 1 1 d . . .
H22B H 1.1634 0.0915 0.7841 0.056 Uiso 1 1 calc R . .
C225 C 1.1861(8) 0.1773(4) 0.7282(3) 0.0516(15) Uani 1 1 d . . .
H22C H 1.2637 0.2180 0.7617 0.062 Uiso 1 1 calc R . .
C226 C 1.1306(8) 0.1933(3) 0.6659(3) 0.0455(13) Uani 1 1 d . . .
H22F H 1.1700 0.2451 0.6572 0.055 Uiso 1 1 calc R . .
C231 C 1.1140(5) 0.1679(3) 0.4790(2) 0.0244(8) Uani 1 1 d . . .
N232 N 1.0756(5) 0.1915(3) 0.4211(2) 0.0366(9) Uani 1 1 d . . .
C233 C 1.1904(7) 0.1986(4) 0.3736(3) 0.0439(13) Uani 1 1 d . . .
H23A H 1.1651 0.2155 0.3323 0.053 Uiso 1 1 calc R . .
C234 C 1.3445(7) 0.1829(4) 0.3810(3) 0.0454(13) Uani 1 1 d . . .
H23B H 1.4220 0.1883 0.3456 0.054 Uiso 1 1 calc R . .
C235 C 1.3818(6) 0.1593(4) 0.4412(3) 0.0420(12) Uani 1 1 d . . .
H23C H 1.4861 0.1479 0.4479 0.050 Uiso 1 1 calc R . .
C236 C 1.2657(6) 0.1521(3) 0.4921(3) 0.0308(9) Uani 1 1 d . . .
H23E H 1.2894 0.1369 0.5345 0.037 Uiso 1 1 calc R . .
C01 C 0.8490(6) 0.3144(3) 0.3926(3) 0.0365(11) Uani 1 1 d . . .
H01A H 0.8620 0.2782 0.4242 0.044 Uiso 1 1 calc R . .
Cl1 Cl 0.7874(3) 0.25355(11) 0.30580(9) 0.0658(5) Uani 1 1 d . . .
Cl2 Cl 0.6978(2) 0.36558(13) 0.42600(12) 0.0732(5) Uani 1 1 d . . .
Cl3 Cl 1.03862(19) 0.38220(10) 0.39472(10) 0.0566(4) Uani 1 1 d . . .
C02 C 0.8078(9) 0.8344(5) -0.1483(3) 0.0608(18) Uani 1 1 d . . .
H02A H 0.8004 0.8494 -0.0948 0.073 Uiso 1 1 calc R . .
Cl4 Cl 0.6109(2) 0.79485(15) -0.18959(16) 0.0904(8) Uani 1 1 d . . .
Cl5 Cl 0.8997(4) 0.92126(12) -0.17533(16) 0.1068(9) Uani 1 1 d . . .
Cl6 Cl 0.9246(2) 0.76178(15) -0.17100(17) 0.0938(8) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 S1 178.40(4) . . ?
C11 S1 Au1 108.37(14) . . ?
C131 P1 C111 104.8(2) . . ?
C131 P1 C121 108.6(2) . . ?
C111 P1 C121 104.4(2) . . ?
C131 P1 Au1 115.46(15) . . ?
C111 P1 Au1 113.40(14) . . ?
C121 P1 Au1 109.43(15) . . ?
C17 O1 H1 112(5) . . ?
P2 Au2 S2 177.63(4) . . ?
C211 P2 C221 105.22(19) . . ?
C211 P2 C231 104.51(19) . . ?
C221 P2 C231 107.6(2) . . ?
C211 P2 Au2 113.95(14) . . ?
C221 P2 Au2 115.53(15) . . ?
C231 P2 Au2 109.28(14) . . ?
C21 S2 Au2 107.21(14) . . ?
C27 O3 H3 113(6) . . ?
C16 C11 C12 118.6(4) . . ?
C16 C11 S1 125.1(3) . . ?
C12 C11 S1 116.3(3) . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12D 119.8 . . ?
C11 C12 H12D 119.8 . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 H13C 119.4 . . ?
C14 C13 H13C 119.4 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 C17 119.1(4) . . ?
C15 C14 C17 122.4(4) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C11 120.7(4) . . ?
C15 C16 H16A 119.7 . . ?
C11 C16 H16A 119.7 . . ?
O2 C17 O1 122.7(4) . . ?
O2 C17 C14 121.8(4) . . ?
O1 C17 C14 115.5(4) . . ?
C26 C21 C22 118.9(4) . . ?
C26 C21 S2 124.4(3) . . ?
C22 C21 S2 116.7(3) . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22D 119.8 . . ?
C21 C22 H22D 119.8 . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23D 119.5 . . ?
C24 C23 H23D 119.5 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 C27 120.3(4) . . ?
C25 C24 C27 120.8(4) . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26A 119.8 . . ?
C21 C26 H26A 119.8 . . ?
O4 C27 O3 123.7(4) . . ?
O4 C27 C24 121.3(4) . . ?
O3 C27 C24 115.0(4) . . ?
C112 C111 C116 119.5(4) . . ?
C112 C111 P1 120.7(3) . . ?
C116 C111 P1 119.8(3) . . ?
C113 C112 C111 119.9(5) . . ?
C113 C112 H11E 120.0 . . ?
C111 C112 H11E 120.0 . . ?
C114 C113 C112 121.2(5) . . ?
C114 C113 H11A 119.4 . . ?
C112 C113 H11A 119.4 . . ?
C113 C114 C115 119.6(5) . . ?
C113 C114 H11B 120.2 . . ?
C115 C114 H11B 120.2 . . ?
C116 C115 C114 119.9(5) . . ?
C116 C115 H11C 120.0 . . ?
C114 C115 H11C 120.0 . . ?
C115 C116 C111 119.8(5) . . ?
C115 C116 H11D 120.1 . . ?
C111 C116 H11D 120.1 . . ?
C126 C121 C122 121.0(5) . . ?
C126 C121 P1 114.4(3) . . ?
C122 C121 P1 124.4(4) . . ?
C121 C122 C123 119.2(5) . . ?
C121 C122 H12E 120.4 . . ?
C123 C122 H12E 120.4 . . ?
C124 C123 C122 120.1(5) . . ?
C124 C123 H12A 119.9 . . ?
C122 C123 H12A 119.9 . . ?
C123 C124 C125 119.3(5) . . ?
C123 C124 H12B 120.4 . . ?
C125 C124 H12B 120.4 . . ?
C126 C125 C124 121.2(5) . . ?
C126 C125 H12C 119.4 . . ?
C124 C125 H12C 119.4 . . ?
C125 C126 C121 119.1(5) . . ?
C125 C126 H12F 120.4 . . ?
C121 C126 H12F 120.4 . . ?
N136 C131 C132 123.0(4) . . ?
N136 C131 P1 117.0(3) . . ?
C132 C131 P1 119.9(3) . . ?
C131 C132 C133 118.9(5) . . ?
C131 C132 H13E 120.6 . . ?
C133 C132 H13E 120.6 . . ?
C134 C133 C132 118.8(5) . . ?
C134 C133 H13A 120.6 . . ?
C132 C133 H13A 120.6 . . ?
C133 C134 C135 120.1(5) . . ?
C133 C134 H13B 120.0 . . ?
C135 C134 H13B 120.0 . . ?
N136 C135 C134 122.9(5) . . ?
N136 C135 H13D 118.6 . . ?
C134 C135 H13D 118.6 . . ?
C131 N136 C135 116.4(5) . . ?
C216 C211 C212 119.2(4) . . ?
C216 C211 P2 118.9(3) . . ?
C212 C211 P2 121.8(3) . . ?
C213 C212 C211 119.7(4) . . ?
C213 C212 H21E 120.1 . . ?
C211 C212 H21E 120.1 . . ?
C212 C213 C214 121.1(5) . . ?
C212 C213 H21A 119.5 . . ?
C214 C213 H21A 119.5 . . ?
C213 C214 C215 119.3(5) . . ?
C213 C214 H21B 120.4 . . ?
C215 C214 H21B 120.4 . . ?
C214 C215 C216 120.4(4) . . ?
C214 C215 H21C 119.8 . . ?
C216 C215 H21C 119.8 . . ?
C215 C216 C211 120.2(4) . . ?
C215 C216 H21D 119.9 . . ?
C211 C216 H21D 119.9 . . ?
C226 C221 C222 119.0(5) . . ?
C226 C221 P2 121.4(4) . . ?
C222 C221 P2 119.5(4) . . ?
C223 C222 C221 120.2(5) . . ?
C223 C222 H22E 119.9 . . ?
C221 C222 H22E 119.9 . . ?
C224 C223 C222 120.8(6) . . ?
C224 C223 H22A 119.6 . . ?
C222 C223 H22A 119.6 . . ?
C223 C224 C225 119.9(5) . . ?
C223 C224 H22B 120.1 . . ?
C225 C224 H22B 120.1 . . ?
C224 C225 C226 119.8(6) . . ?
C224 C225 H22C 120.1 . . ?
C226 C225 H22C 120.1 . . ?
C221 C226 C225 120.3(5) . . ?
C221 C226 H22F 119.9 . . ?
C225 C226 H22F 119.9 . . ?
N232 C231 C236 123.5(4) . . ?
N232 C231 P2 112.6(3) . . ?
C236 C231 P2 123.8(3) . . ?
C233 N232 C231 117.1(4) . . ?
N232 C233 C234 123.9(5) . . ?
N232 C233 H23A 118.1 . . ?
C234 C233 H23A 118.1 . . ?
C235 C234 C233 118.1(5) . . ?
C235 C234 H23B 121.0 . . ?
C233 C234 H23B 121.0 . . ?
C234 C235 C236 119.5(5) . . ?
C234 C235 H23C 120.2 . . ?
C236 C235 H23C 120.2 . . ?
C231 C236 C235 117.9(4) . . ?
C231 C236 H23E 121.0 . . ?
C235 C236 H23E 121.0 . . ?
Cl2 C01 Cl1 109.9(3) . . ?
Cl2 C01 Cl3 111.2(3) . . ?
Cl1 C01 Cl3 111.4(3) . . ?
Cl2 C01 H01A 108.1 . . ?
Cl1 C01 H01A 108.1 . . ?
Cl3 C01 H01A 108.1 . . ?
Cl4 C02 Cl6 109.8(4) . . ?
Cl4 C02 Cl5 109.7(4) . . ?
Cl6 C02 Cl5 110.3(4) . . ?
Cl4 C02 H02A 109.0 . . ?
Cl6 C02 H02A 109.0 . . ?
Cl5 C02 H02A 109.0 . . ?
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 2.2561(11) . ?
Au1 S1 2.3036(10) . ?
S1 C11 1.751(4) . ?
P1 C131 1.816(4) . ?
P1 C111 1.819(5) . ?
P1 C121 1.819(5) . ?
O1 C17 1.317(5) . ?
O1 H1 0.73(6) . ?
O2 C17 1.232(5) . ?
Au2 P2 2.2588(11) . ?
Au2 S2 2.3079(11) . ?
P2 C211 1.808(4) . ?
P2 C221 1.809(4) . ?
P2 C231 1.821(4) . ?
S2 C21 1.760(4) . ?
O3 C27 1.311(6) . ?
O3 H3 0.71(7) . ?
O4 C27 1.229(6) . ?
C11 C16 1.402(6) . ?
C11 C12 1.407(6) . ?
C12 C13 1.382(6) . ?
C12 H12D 0.9500 . ?
C13 C14 1.397(6) . ?
C13 H13C 0.9500 . ?
C14 C15 1.403(6) . ?
C14 C17 1.469(6) . ?
C15 C16 1.386(6) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C26 1.392(6) . ?
C21 C22 1.406(6) . ?
C22 C23 1.374(7) . ?
C22 H22D 0.9500 . ?
C23 C24 1.393(7) . ?
C23 H23D 0.9500 . ?
C24 C25 1.400(6) . ?
C24 C27 1.475(6) . ?
C25 C26 1.389(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C111 C112 1.383(6) . ?
C111 C116 1.403(6) . ?
C112 C113 1.374(8) . ?
C112 H11E 0.9500 . ?
C113 C114 1.373(8) . ?
C113 H11A 0.9500 . ?
C114 C115 1.388(8) . ?
C114 H11B 0.9500 . ?
C115 C116 1.385(7) . ?
C115 H11C 0.9500 . ?
C116 H11D 0.9500 . ?
C121 C126 1.371(6) . ?
C121 C122 1.385(6) . ?
C122 C123 1.389(7) . ?
C122 H12E 0.9500 . ?
C123 C124 1.373(8) . ?
C123 H12A 0.9500 . ?
C124 C125 1.388(8) . ?
C124 H12B 0.9500 . ?
C125 C126 1.367(7) . ?
C125 H12C 0.9500 . ?
C126 H12F 0.9500 . ?
C131 N136 1.374(6) . ?
C131 C132 1.382(6) . ?
C132 C133 1.408(7) . ?
C132 H13E 0.9500 . ?
C133 C134 1.368(8) . ?
C133 H13A 0.9500 . ?
C134 C135 1.381(9) . ?
C134 H13B 0.9500 . ?
C135 N136 1.374(7) . ?
C135 H13D 0.9500 . ?
C211 C216 1.397(6) . ?
C211 C212 1.404(6) . ?
C212 C213 1.384(7) . ?
C212 H21E 0.9500 . ?
C213 C214 1.389(7) . ?
C213 H21A 0.9500 . ?
C214 C215 1.390(8) . ?
C214 H21B 0.9500 . ?
C215 C216 1.390(7) . ?
C215 H21C 0.9500 . ?
C216 H21D 0.9500 . ?
C221 C226 1.383(7) . ?
C221 C222 1.391(7) . ?
C222 C223 1.377(8) . ?
C222 H22E 0.9500 . ?
C223 C224 1.367(9) . ?
C223 H22A 0.9500 . ?
C224 C225 1.381(9) . ?
C224 H22B 0.9500 . ?
C225 C226 1.393(8) . ?
C225 H22C 0.9500 . ?
C226 H22F 0.9500 . ?
C231 N232 1.339(6) . ?
C231 C236 1.389(6) . ?
N232 C233 1.336(6) . ?
C233 C234 1.388(8) . ?
C233 H23A 0.9500 . ?
C234 C235 1.377(8) . ?
C234 H23B 0.9500 . ?
C235 C236 1.391(7) . ?
C235 H23C 0.9500 . ?
C236 H23E 0.9500 . ?
C01 Cl2 1.740(5) . ?
C01 Cl1 1.742(6) . ?
C01 Cl3 1.751(5) . ?
C01 H01A 1.0000 . ?
C02 Cl4 1.738(8) . ?
C02 Cl6 1.739(8) . ?
C02 Cl5 1.748(7) . ?
C02 H02A 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Au1 S1 C11 -9.9(15) . . . . ?
S1 Au1 P1 C131 166.6(14) . . . . ?
S1 Au1 P1 C111 -72.5(15) . . . . ?
S1 Au1 P1 C121 43.7(15) . . . . ?
S2 Au2 P2 C211 67.0(10) . . . . ?
S2 Au2 P2 C221 -170.9(10) . . . . ?
S2 Au2 P2 C231 -49.4(10) . . . . ?
P2 Au2 S2 C21 10.4(10) . . . . ?
Au1 S1 C11 C16 7.8(4) . . . . ?
Au1 S1 C11 C12 -171.7(3) . . . . ?
C16 C11 C12 C13 -1.8(7) . . . . ?
S1 C11 C12 C13 177.7(4) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C12 C13 C14 C17 -179.2(4) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C17 C14 C15 C16 179.0(4) . . . . ?
C14 C15 C16 C11 -0.5(6) . . . . ?
C12 C11 C16 C15 1.6(6) . . . . ?
S1 C11 C16 C15 -177.8(3) . . . . ?
C13 C14 C17 O2 -3.3(7) . . . . ?
C15 C14 C17 O2 177.1(4) . . . . ?
C13 C14 C17 O1 176.1(4) . . . . ?
C15 C14 C17 O1 -3.5(6) . . . . ?
Au2 S2 C21 C26 -1.5(4) . . . . ?
Au2 S2 C21 C22 177.4(3) . . . . ?
C26 C21 C22 C23 0.4(8) . . . . ?
S2 C21 C22 C23 -178.5(4) . . . . ?
C21 C22 C23 C24 0.1(8) . . . . ?
C22 C23 C24 C25 -0.8(8) . . . . ?
C22 C23 C24 C27 178.9(5) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C27 C24 C25 C26 -178.6(4) . . . . ?
C24 C25 C26 C21 -0.6(7) . . . . ?
C22 C21 C26 C25 -0.1(7) . . . . ?
S2 C21 C26 C25 178.7(4) . . . . ?
C23 C24 C27 O4 -2.0(7) . . . . ?
C25 C24 C27 O4 177.7(5) . . . . ?
C23 C24 C27 O3 179.9(5) . . . . ?
C25 C24 C27 O3 -0.5(6) . . . . ?
C131 P1 C111 C112 -71.8(4) . . . . ?
C121 P1 C111 C112 42.3(4) . . . . ?
Au1 P1 C111 C112 161.4(3) . . . . ?
C131 P1 C111 C116 107.0(4) . . . . ?
C121 P1 C111 C116 -138.8(4) . . . . ?
Au1 P1 C111 C116 -19.8(4) . . . . ?
C116 C111 C112 C113 0.6(8) . . . . ?
P1 C111 C112 C113 179.4(4) . . . . ?
C111 C112 C113 C114 1.7(9) . . . . ?
C112 C113 C114 C115 -2.3(9) . . . . ?
C113 C114 C115 C116 0.7(9) . . . . ?
C114 C115 C116 C111 1.6(8) . . . . ?
C112 C111 C116 C115 -2.2(7) . . . . ?
P1 C111 C116 C115 179.0(4) . . . . ?
C131 P1 C121 C126 177.0(4) . . . . ?
C111 P1 C121 C126 65.6(4) . . . . ?
Au1 P1 C121 C126 -56.1(4) . . . . ?
C131 P1 C121 C122 -8.8(5) . . . . ?
C111 P1 C121 C122 -120.3(4) . . . . ?
Au1 P1 C121 C122 118.0(4) . . . . ?
C126 C121 C122 C123 0.2(7) . . . . ?
P1 C121 C122 C123 -173.6(4) . . . . ?
C121 C122 C123 C124 0.7(8) . . . . ?
C122 C123 C124 C125 -1.8(9) . . . . ?
C123 C124 C125 C126 2.0(10) . . . . ?
C124 C125 C126 C121 -1.2(9) . . . . ?
C122 C121 C126 C125 0.1(8) . . . . ?
P1 C121 C126 C125 174.4(4) . . . . ?
C111 P1 C131 N136 56.7(4) . . . . ?
C121 P1 C131 N136 -54.5(4) . . . . ?
Au1 P1 C131 N136 -177.8(3) . . . . ?
C111 P1 C131 C132 -120.5(4) . . . . ?
C121 P1 C131 C132 128.3(4) . . . . ?
Au1 P1 C131 C132 5.0(4) . . . . ?
N136 C131 C132 C133 -0.6(8) . . . . ?
P1 C131 C132 C133 176.4(4) . . . . ?
C131 C132 C133 C134 -0.5(8) . . . . ?
C132 C133 C134 C135 1.1(8) . . . . ?
C133 C134 C135 N136 -0.6(9) . . . . ?
C132 C131 N136 C135 1.0(7) . . . . ?
P1 C131 N136 C135 -176.1(4) . . . . ?
C134 C135 N136 C131 -0.4(8) . . . . ?
C221 P2 C211 C216 -92.2(4) . . . . ?
C231 P2 C211 C216 154.6(4) . . . . ?
Au2 P2 C211 C216 35.3(4) . . . . ?
C221 P2 C211 C212 84.7(4) . . . . ?
C231 P2 C211 C212 -28.5(4) . . . . ?
Au2 P2 C211 C212 -147.7(3) . . . . ?
C216 C211 C212 C213 0.8(7) . . . . ?
P2 C211 C212 C213 -176.2(4) . . . . ?
C211 C212 C213 C214 0.3(8) . . . . ?
C212 C213 C214 C215 -1.5(8) . . . . ?
C213 C214 C215 C216 1.5(8) . . . . ?
C214 C215 C216 C211 -0.4(8) . . . . ?
C212 C211 C216 C215 -0.7(7) . . . . ?
P2 C211 C216 C215 176.3(4) . . . . ?
C211 P2 C221 C226 -44.7(5) . . . . ?
C231 P2 C221 C226 66.3(5) . . . . ?
Au2 P2 C221 C226 -171.3(4) . . . . ?
C211 P2 C221 C222 135.4(4) . . . . ?
C231 P2 C221 C222 -113.6(4) . . . . ?
Au2 P2 C221 C222 8.8(4) . . . . ?
C226 C221 C222 C223 0.3(8) . . . . ?
P2 C221 C222 C223 -179.8(5) . . . . ?
C221 C222 C223 C224 1.2(9) . . . . ?
C222 C223 C224 C225 -2.3(10) . . . . ?
C223 C224 C225 C226 1.8(10) . . . . ?
C222 C221 C226 C225 -0.8(8) . . . . ?
P2 C221 C226 C225 179.4(5) . . . . ?
C224 C225 C226 C221 -0.3(10) . . . . ?
C211 P2 C231 N232 -61.5(4) . . . . ?
C221 P2 C231 N232 -173.0(3) . . . . ?
Au2 P2 C231 N232 60.9(4) . . . . ?
C211 P2 C231 C236 122.0(4) . . . . ?
C221 P2 C231 C236 10.5(4) . . . . ?
Au2 P2 C231 C236 -115.7(4) . . . . ?
C236 C231 N232 C233 1.0(7) . . . . ?
P2 C231 N232 C233 -175.6(4) . . . . ?
C231 N232 C233 C234 0.2(9) . . . . ?
N232 C233 C234 C235 -0.6(10) . . . . ?
C233 C234 C235 C236 -0.1(9) . . . . ?
N232 C231 C236 C235 -1.7(7) . . . . ?
P2 C231 C236 C235 174.5(4) . . . . ?
C234 C235 C236 C231 1.2(8) . . . . ?
