#------------------------------------------------------------------------------
#$Date: 2025-04-05 07:21:04 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/02/7160252.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_7160252
loop_
_publ_author_name
'Feng, Lijun'
'Hua, Xinqiang'
'Shang, Jihai'
'Shao, Xiangfeng'
_publ_section_title
;
 Coordination complexes of PIII-doped heterobuckybowls and
 their applications in catalysis.
;
_journal_issue                   3
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              665
_journal_page_last               672
_journal_paper_doi               10.1039/d4ob01737d
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C48 H59 Au Cl O6 P S2'
_chemical_formula_sum            'C48 H59 Au Cl O6 P S2'
_chemical_formula_weight         1059.45
_chemical_name_common            4-AuCl
_chemical_name_systematic        4-AuCl
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-05-15 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                106.6663(17)
_cell_angle_beta                 102.9809(16)
_cell_angle_gamma                114.312(2)
_cell_formula_units_Z            4
_cell_length_a                   16.7310(3)
_cell_length_b                   17.9089(4)
_cell_length_c                   19.0611(3)
_cell_measurement_reflns_used    32370
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.0910
_cell_measurement_theta_min      2.6180
_cell_volume                     4586.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    102.00 169.50   0.75    0.40    --  104.25  45.00 -60.00   90
  2  ω     82.00 170.50   0.75    0.40    --  104.25 125.00  30.00  118
  3  ω     89.00 138.50   0.75    0.40    --  104.25 104.00 170.00   66
  4  ω    143.00 169.25   0.75    0.40    --  104.25  61.00 120.00   35
  5  ω     88.00 134.50   0.75    0.40    --  104.25  61.00 120.00   62
  6  ω    -23.00  23.50   0.75    0.12    --   46.32 -19.00 -90.00   62
  7  ω     32.00  60.50   0.75    0.40    --  104.25 -61.00-120.00   38
  8  ω     45.00  72.00   0.75    0.40    --  104.25 -61.00 -60.00   36
  9  ω     34.00  73.00   0.75    0.40    --  104.25 -61.00  30.00   52
 10  ω     34.00  67.00   0.75    0.40    --  104.25 -61.00  60.00   44
 11  ω     42.00  67.50   0.75    0.40    --  104.25 -61.00 120.00   34
 12  ω     36.00  73.50   0.75    0.40    --  104.25 -61.00 150.00   50
 13  ω     54.00 105.00   0.75    0.40    --  104.25 -94.00  90.00   68
 14  ω     33.00 101.25   0.75    0.40    --  104.25-125.00  90.00   91
 15  ω     41.00 111.50   0.75    0.40    --  104.25-125.00   0.00   94
 16  ω     87.00 112.50   0.75    0.40    --  104.25-125.00 120.00   34
 17  ω     59.00  92.00   0.75    0.40    --  104.25-125.00 -30.00   44
 18  ω     65.00 107.00   0.75    0.40    --  104.25-104.00  69.00   56
 19  ω     59.00 109.25   0.75    0.40    --  104.25-113.00-113.99   67
 20  ω     67.00 103.00   0.75    0.40    --  104.25 -94.00-150.00   48
 21  ω     19.00  93.25   0.75    0.12    --   46.32-125.00-180.00   99
 22  ω     32.00  82.25   0.75    0.40    --  104.25-125.00-150.00   67
 23  ω     40.00 102.25   0.75    0.40    --  104.25-125.00-120.00   83
 24  ω     18.00  43.50   0.75    0.12    --   46.32-104.00  69.00   34
 25  ω    -36.00  27.00   0.75    0.12    --  -46.32  37.00 -30.00   84
 26  ω    -68.00 -20.75   0.75    0.12    --  -46.32  77.00  90.00   63
 27  ω    -40.00  22.25   0.75    0.12    --  -46.32  37.00  90.00   83
 28  ω     -6.00  26.25   0.75    0.12    --  -46.32  77.00  90.00   43
 29  ω     -7.00  27.50   0.75    0.12    --  -46.32  37.00-150.00   46
 30  ω    -40.00 -10.00   0.75    0.12    --  -46.32  37.00-150.00   40
 31  ω   -112.00 -68.50   0.75    0.40    -- -102.00 125.00 -30.00   58
 32  ω   -109.00 -82.00   0.75    0.40    -- -102.00 116.00 -25.85   36
 33  ω    -67.00 -31.00   0.75    0.40    -- -102.00 116.00 -25.85   48
 34  ω    -67.00 -29.50   0.75    0.40    -- -102.00  61.00 -90.00   50
 35  ω    -69.00   0.00   0.75    0.12    --  -46.32 104.00 170.00   92
 36  ω   -106.00 -68.50   0.75    0.40    -- -102.00 104.00 170.00   50
 37  ω    -69.00 -39.75   0.75    0.40    -- -102.00  61.00 150.00   39
 38  ω   -171.00-144.75   0.75    0.40    -- -102.00 -61.00 150.00   35
 39  ω   -174.00 -97.50   0.75    0.40    -- -102.00 -45.00 120.00  102
 40  ω   -111.00 -85.50   0.75    0.40    -- -102.00 -61.00 150.00   34
 41  ω   -173.00-137.00   0.75    0.40    -- -102.00 -30.00 -90.00   48
 42  ω   -134.00 -89.75   0.75    0.40    -- -102.00 -30.00 -90.00   59
 43  ω   -174.00-141.00   0.75    0.40    -- -102.00 -94.00 -90.00   44
 44  ω   -165.00 -75.00   0.75    0.40    -- -102.00-125.00-120.00  120
 45  ω   -115.00 -85.75   0.75    0.12    --  -46.32-125.00-150.00   39
 46  ω   -119.00 -77.00   0.75    0.12    --  -46.32-125.00-180.00   56
 47  ω   -132.00-100.50   0.75    0.40    -- -102.00 -94.00 -90.00   42
 48  ω   -138.00 -88.50   0.75    0.40    -- -102.00-104.00  69.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0189507000
_diffrn_orient_matrix_UB_12      0.0735771000
_diffrn_orient_matrix_UB_13      0.0441732000
_diffrn_orient_matrix_UB_21      -0.0843668000
_diffrn_orient_matrix_UB_22      -0.0323558000
_diffrn_orient_matrix_UB_23      -0.0765451000
_diffrn_orient_matrix_UB_31      -0.0677607000
_diffrn_orient_matrix_UB_32      -0.0666147000
_diffrn_orient_matrix_UB_33      0.0245732000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66554
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.445
_diffrn_reflns_theta_min         2.631
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       needle
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         18478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0533P)²+4.2056P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15360
_reflns_number_total             18478
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01737d2.cif
_cod_data_source_block           4-AuCl
_cod_depositor_comments
'Adding full bibliography for 7160252--7160260.cif.'
_cod_original_cell_volume        4585.98(18)
_cod_database_code               7160252
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H01E(0.55) H01F(0.55) H01G(0.45) H01H(0.45) H02M(0.45) H02N(0.45)
 H02K(0.55) H02L(0.55) C033(0.55) H03H(0.55) H03I(0.55) H03J(0.55) C036(0.45)
 H03M(0.45) H03N(0.45) C3(0.55) H3A(0.55) H3B(0.55) C7(0.45) H7A(0.45)
 H7B(0.45) H7C(0.45)
3.a Secondary CH2 refined with riding coordinates:
 C012(HA,HB), C018(HD,HE), C01A(HF,HG), C01G(HH,HI), C01K(HK,HL), C01L(H01A,
 H01B), C01M(H01C,H01D), C01Q(HM,HN), C01T(H01E,H01F), C01T(H01G,H01H), C01W(HP,
 HQ), C020(HU,HV), C023(H02A,H02B), C024(HX,HY), C027(HZ,H1), C028(H2,H3),
 C02B(H02C,H02D), C02D(H02E,H02F), C02E(H7,H8), C02F(H02G,H02H), C02H(H02I,
 H02J), C02I(H12,H13), C02J(H02M,H02N), C02J(H02K,H02L), C02K(H14,H15),
 C02L(H02O,H02P), C02M(H16,H17), C02N(H18,H19), C02Q(H23,H24), C02T(H02T,H02U),
 C02W(H02Z,H27), C030(H03A,H03B), C032(H03F,H03G), C034(H31,H32), C035(H03K,
 H03L), C036(H03M,H03N), C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C00Y(H), C017(HC), C01H(HJ), C01O(H01O), C01R(HO), C021(HW), C02P(H02Q),
 C02R(H02R), C02S(H02S), C02Y(H02)
3.c Idealised Me refined as rotating group:
 C01Y(HR,HS,HT), C02A(H4,H5,H6), C02G(H9,H10,H11), C02O(H20,H21,H22),
 C02U(H02V,H02W,H02X), C02V(H02Y,H25,H26), C02X(H28,H29,H30), C031(H03C,H03D,
 H03E), C033(H03H,H03I,H03J), C037(H33,H34,H35), C038(H03O,H03P,H03Q), C4(H4A,
 H4B,H4C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.983
_oxdiff_exptl_absorpt_empirical_full_min 0.686
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au00 Au 0.05791(2) 0.02819(2) 0.31172(2) 0.03853(6) Uani 1 1 d . . . . .
Au1 Au 0.17755(2) 0.56788(2) 0.21634(2) 0.04019(6) Uani 1 1 d . . . . .
P1 P 0.17334(7) 0.15831(7) 0.41337(6) 0.0338(2) Uani 1 1 d . . . . .
S004 S 0.58045(6) 0.37696(7) 0.40230(6) 0.0350(2) Uani 1 1 d . . . . .
S005 S 0.29372(6) 0.52429(6) 0.37144(6) 0.0348(2) Uani 1 1 d . . . . .
S006 S 0.11120(8) 0.10191(8) 0.18039(7) 0.0449(2) Uani 1 1 d . . . . .
P007 P 0.18253(8) 0.45536(7) 0.13326(7) 0.0390(2) Uani 1 1 d . . . . .
Cl1 Cl -0.05806(9) -0.10790(8) 0.20921(7) 0.0583(3) Uani 1 1 d . . . . .
S009 S 0.50769(8) 0.35561(8) 0.18384(7) 0.0464(2) Uani 1 1 d . . . . .
Cl Cl 0.16603(10) 0.67389(9) 0.30643(8) 0.0594(3) Uani 1 1 d . . . . .
O00B O 0.0675(2) 0.3909(2) 0.3644(2) 0.0426(7) Uani 1 1 d . . . . .
O00C O 0.02321(19) 0.2414(2) 0.39024(19) 0.0410(7) Uani 1 1 d . . . . .
O00D O -0.0367(2) 0.2951(2) 0.1079(2) 0.0475(7) Uani 1 1 d . . . . .
O00E O 0.5165(2) 0.63141(19) 0.35696(19) 0.0394(6) Uani 1 1 d . . . . .
O00F O 0.63041(19) 0.5724(2) 0.36927(19) 0.0394(6) Uani 1 1 d . . . . .
O00G O 0.5028(2) 0.1699(2) 0.4174(2) 0.0514(8) Uani 1 1 d . . . . .
O00H O 0.4550(3) 0.1569(3) 0.1916(2) 0.0562(8) Uani 1 1 d . . . . .
O00I O -0.0651(2) 0.1413(2) 0.1305(2) 0.0531(8) Uani 1 1 d . . . . .
O00J O 0.4092(2) 0.5778(2) 0.1171(2) 0.0553(9) Uani 1 1 d . . . . .
O00K O 0.2905(3) 0.0473(2) 0.1901(2) 0.0540(8) Uani 1 1 d . . . . .
O00L O 0.3448(2) 0.0815(2) 0.4186(2) 0.0497(8) Uani 1 1 d . . . . .
C00M C 0.3843(3) 0.4430(3) 0.4026(2) 0.0344(8) Uani 1 1 d . . . . .
C00N C 0.3319(3) 0.2815(3) 0.4203(2) 0.0342(8) Uani 1 1 d . . . . .
C00O C 0.2945(3) 0.3951(3) 0.4050(2) 0.0332(8) Uani 1 1 d . . . . .
O00P O 0.5298(3) 0.5203(3) 0.1294(3) 0.0776(13) Uani 1 1 d . . . . .
C00Q C 0.1714(3) 0.1610(3) 0.5086(3) 0.0353(8) Uani 1 1 d . . . . .
C00R C 0.4457(3) 0.4108(3) 0.4093(2) 0.0336(8) Uani 1 1 d . . . . .
C00S C 0.2376(3) 0.1584(3) 0.2025(3) 0.0417(9) Uani 1 1 d . . . . .
C00T C 0.1139(3) 0.2912(3) 0.3940(3) 0.0364(8) Uani 1 1 d . . . . .
C00U C 0.4818(3) 0.2972(3) 0.4142(2) 0.0340(8) Uani 1 1 d . . . . .
C00V C 0.4191(3) 0.3293(3) 0.4170(2) 0.0335(8) Uani 1 1 d . . . . .
C00W C 0.4864(3) 0.5587(3) 0.3752(2) 0.0325(8) Uani 1 1 d . . . . .
C00X C 0.5517(3) 0.5248(3) 0.3822(2) 0.0338(8) Uani 1 1 d . . . . .
C00Y C 0.2549(3) 0.2049(3) 0.5758(3) 0.0414(9) Uani 1 1 d . . . . .
H H 0.3149 0.2363 0.5730 0.050 Uiso 1 1 calc R U . . .
C00Z C 0.2689(3) 0.3151(3) 0.4143(3) 0.0350(8) Uani 1 1 d . . . . .
C010 C 0.2981(3) 0.1957(3) 0.4204(3) 0.0355(8) Uani 1 1 d . . . . .
C011 C 0.4002(3) 0.5161(3) 0.3844(2) 0.0318(8) Uani 1 1 d . . . . .
C012 C 0.5035(3) 0.7500(3) 0.3312(3) 0.0450(10) Uani 1 1 d . . . . .
HA H 0.5129 0.7283 0.2815 0.054 Uiso 1 1 calc R U . . .
HB H 0.5669 0.7963 0.3741 0.054 Uiso 1 1 calc R U . . .
C013 C 0.2972(3) 0.4007(3) 0.1821(3) 0.0399(9) Uani 1 1 d . . . . .
C014 C 0.3047(4) 0.1312(3) 0.1995(3) 0.0445(10) Uani 1 1 d . . . . .
C015 C 0.3680(3) 0.3798(3) 0.1963(3) 0.0397(9) Uani 1 1 d . . . . .
C016 C 0.4527(3) 0.2128(3) 0.4163(3) 0.0355(8) Uani 1 1 d . . . . .
C017 C 0.0836(3) 0.1191(3) 0.5146(3) 0.0433(10) Uani 1 1 d . . . . .
HC H 0.0260 0.0900 0.4692 0.052 Uiso 1 1 calc R U . . .
C018 C 0.7049(3) 0.5508(3) 0.3851(3) 0.0374(9) Uani 1 1 d . . . . .
HD H 0.6801 0.4865 0.3506 0.045 Uiso 1 1 calc R U . . .
HE H 0.7285 0.5608 0.4413 0.045 Uiso 1 1 calc R U . . .
C019 C 0.2329(3) 0.4261(3) 0.3884(2) 0.0349(8) Uani 1 1 d . . . . .
C01A C 0.0911(3) 0.4834(3) 0.3918(3) 0.0459(10) Uani 1 1 d . . . . .
HF H 0.0341 0.4861 0.3674 0.055 Uiso 1 1 calc R U . . .
HG H 0.1413 0.5165 0.3749 0.055 Uiso 1 1 calc R U . . .
C01B C 0.1393(3) 0.3730(3) 0.3833(3) 0.0358(8) Uani 1 1 d . . . . .
C01C C 0.3600(3) 0.1621(3) 0.4188(3) 0.0371(9) Uani 1 1 d . . . . .
C01D C 0.2664(3) 0.2467(3) 0.2107(3) 0.0412(9) Uani 1 1 d . . . . .
C01E C 0.5301(3) 0.4479(3) 0.3977(2) 0.0325(8) Uani 1 1 d . . . . .
C01F C 0.1944(3) 0.2677(3) 0.1969(3) 0.0410(9) Uani 1 1 d . . . . .
C01G C 0.4426(4) 0.7931(3) 0.3200(3) 0.0501(11) Uani 1 1 d . . . . .
HH H 0.4715 0.8391 0.3005 0.060 Uiso 1 1 calc R U . . .
HI H 0.3785 0.7458 0.2785 0.060 Uiso 1 1 calc R U . . .
C01H C 0.0805(3) 0.1201(3) 0.5865(3) 0.0492(11) Uani 1 1 d . . . . .
HJ H 0.0208 0.0924 0.5907 0.059 Uiso 1 1 calc R U . . .
C01I C 0.1771(3) 0.2608(3) 0.4077(2) 0.0325(8) Uani 1 1 d . . . . .
C01J C 0.4577(3) 0.4856(3) 0.1536(3) 0.0469(10) Uani 1 1 d . . . . .
C01K C 0.1263(4) 0.5288(4) 0.4818(3) 0.0564(12) Uani 1 1 d . . . . .
HK H 0.0811 0.4897 0.4991 0.068 Uiso 1 1 calc R U . . .
HL H 0.1889 0.5350 0.5058 0.068 Uiso 1 1 calc R U . . .
C01L C 0.2132(5) -0.1512(4) 0.1296(4) 0.0691(16) Uani 1 1 d . . . . .
H01A H 0.2630 -0.1156 0.1137 0.083 Uiso 1 1 calc R U . . .
H01B H 0.1505 -0.1751 0.0877 0.083 Uiso 1 1 calc R U . . .
C01M C -0.0556(4) 0.3443(4) 0.1711(3) 0.0564(12) Uani 1 1 d . . . . .
H01C H 0.0013 0.4053 0.2051 0.068 Uiso 1 1 calc R U . . .
H01D H -0.0697 0.3116 0.2047 0.068 Uiso 1 1 calc R U . . .
C01N C 0.4470(3) 0.4173(3) 0.1787(3) 0.0418(9) Uani 1 1 d . . . . .
C01O C 0.0906(3) 0.4701(3) 0.0005(3) 0.0476(10) Uani 1 1 d . . . . .
H01O H 0.1017 0.5256 0.0373 0.057 Uiso 1 1 calc R U . . .
C01P C 0.1028(3) 0.1966(3) 0.1763(3) 0.0416(9) Uani 1 1 d . . . . .
C01Q C 0.4578(3) 0.6712(3) 0.3521(3) 0.0371(9) Uani 1 1 d . . . . .
HM H 0.4522 0.6929 0.4037 0.044 Uiso 1 1 calc R U . . .
HN H 0.3930 0.6256 0.3107 0.044 Uiso 1 1 calc R U . . .
C01R C 0.1636(4) 0.1610(4) 0.6521(3) 0.0520(12) Uani 1 1 d . . . . .
HO H 0.1613 0.1604 0.7013 0.062 Uiso 1 1 calc R U . . .
C01S C 0.1327(3) 0.3543(3) 0.1524(3) 0.0426(9) Uani 1 1 d . . . . .
C01T C -0.1539(5) -0.0595(5) 0.0409(5) 0.090(2) Uani 1 1 d . . . . .
H01E H -0.1122 -0.0305 0.0980 0.109 Uiso 0.55 1 calc R U P A 1
H01F H -0.2197 -0.0792 0.0381 0.109 Uiso 0.55 1 calc R U P A 1
H01G H -0.0996 -0.0502 0.0247 0.109 Uiso 0.45 1 calc R U P A 2
H01H H -0.1287 -0.0362 0.0996 0.109 Uiso 0.45 1 calc R U P A 2
C01U C 0.1211(3) 0.4183(3) 0.0283(3) 0.0417(9) Uani 1 1 d . . . . .
C01V C 0.3019(3) 0.4649(3) 0.1526(3) 0.0408(9) Uani 1 1 d . . . . .
C01W C 0.1747(4) -0.1233(3) 0.4332(3) 0.0540(12) Uani 1 1 d . . . . .
HP H 0.1188 -0.1390 0.3880 0.065 Uiso 1 1 calc R U . . .
HQ H 0.1756 -0.1798 0.4272 0.065 Uiso 1 1 calc R U . . .
C01X C 0.4177(3) 0.2753(3) 0.2024(3) 0.0415(9) Uani 1 1 d . . . . .
C01Y C 0.1635(4) -0.0867(4) 0.5095(4) 0.0671(15) Uani 1 1 d . . . . .
HR H 0.1456 -0.0411 0.5093 0.101 Uiso 1 1 calc R U . . .
HS H 0.2240 -0.0589 0.5546 0.101 Uiso 1 1 calc R U . . .
HT H 0.1137 -0.1362 0.5142 0.101 Uiso 1 1 calc R U . . .
C01Z C 0.2080(3) 0.3429(3) 0.1826(3) 0.0402(9) Uani 1 1 d . . . . .
C020 C 0.7847(3) 0.6123(3) 0.3679(3) 0.0421(10) Uani 1 1 d . . . . .
HU H 0.8062 0.6762 0.4008 0.051 Uiso 1 1 calc R U . . .
HV H 0.7602 0.6007 0.3113 0.051 Uiso 1 1 calc R U . . .
C021 C 0.2505(4) 0.2029(4) 0.6464(3) 0.0514(11) Uani 1 1 d . . . . .
HW H 0.3078 0.2307 0.6917 0.062 Uiso 1 1 calc R U . . .
C022 C 0.3866(3) 0.5105(3) 0.1418(3) 0.0434(10) Uani 1 1 d . . . . .
C023 C 0.6877(4) 0.6153(5) 0.1469(4) 0.0796(19) Uani 1 1 d . . . . .
H02A H 0.7450 0.6746 0.1850 0.096 Uiso 1 1 calc R U . . .
H02B H 0.7041 0.5678 0.1450 0.096 Uiso 1 1 calc R U . . .
C024 C 0.2658(3) -0.0564(3) 0.4297(3) 0.0474(11) Uani 1 1 d . . . . .
HX H 0.3217 -0.0371 0.4769 0.057 Uiso 1 1 calc R U . . .
HY H 0.2736 -0.0869 0.3816 0.057 Uiso 1 1 calc R U . . .
C025 C 0.0256(3) 0.2078(3) 0.1480(3) 0.0428(9) Uani 1 1 d . . . . .
C026 C 0.3529(3) 0.3029(3) 0.2108(3) 0.0394(9) Uani 1 1 d . . . . .
C027 C 0.5877(3) 0.2038(3) 0.4038(4) 0.0540(13) Uani 1 1 d . . . . .
HZ H 0.6337 0.2673 0.4434 0.065 Uiso 1 1 calc R U . . .
H1 H 0.5739 0.2021 0.3499 0.065 Uiso 1 1 calc R U . . .
C028 C 0.8695(3) 0.5983(4) 0.3852(3) 0.0519(12) Uani 1 1 d . . . . .
H2 H 0.8473 0.5332 0.3570 0.062 Uiso 1 1 calc R U . . .
H3 H 0.8990 0.6167 0.4431 0.062 Uiso 1 1 calc R U . . .
C029 C 0.3940(3) 0.1889(3) 0.1989(3) 0.0443(10) Uani 1 1 d . . . . .
C02A C 0.9440(4) 0.6535(4) 0.3589(5) 0.0747(19) Uani 1 1 d . . . . .
H4 H 0.9165 0.6318 0.3010 0.112 Uiso 1 1 calc R U . . .
H5 H 0.9995 0.6464 0.3741 0.112 Uiso 1 1 calc R U . . .
H6 H 0.9637 0.7176 0.3848 0.112 Uiso 1 1 calc R U . . .
C02B C 0.3365(4) 0.5933(4) 0.0826(4) 0.0628(14) Uani 1 1 d . . . . .
H02C H 0.3148 0.6170 0.1233 0.075 Uiso 1 1 calc R U . . .
H02D H 0.2812 0.5357 0.0395 0.075 Uiso 1 1 calc R U . . .
C02C C 0.0410(3) 0.2869(3) 0.1374(3) 0.0415(9) Uani 1 1 d . . . . .
C02D C 0.3762(4) 0.6618(4) 0.0489(4) 0.0669(15) Uani 1 1 d . . . . .
H02E H 0.4027 0.6390 0.0120 0.080 Uiso 1 1 calc R U . . .
H02F H 0.3227 0.6645 0.0171 0.080 Uiso 1 1 calc R U . . .
C02E C -0.0465(3) 0.1791(4) 0.3104(3) 0.0558(13) Uani 1 1 d . . . . .
H7 H -0.0175 0.1532 0.2784 0.067 Uiso 1 1 calc R U . . .
H8 H -0.0698 0.2111 0.2846 0.067 Uiso 1 1 calc R U . . .
C02F C 0.2114(4) -0.0105(4) 0.2031(4) 0.0577(13) Uani 1 1 d . . . . .
H02G H 0.1509 -0.0325 0.1593 0.069 Uiso 1 1 calc R U . . .
H02H H 0.2106 0.0236 0.2538 0.069 Uiso 1 1 calc R U . . .
C02G C 0.4317(5) 0.8374(4) 0.3945(4) 0.0674(15) Uani 1 1 d . . . . .
H9 H 0.3989 0.8701 0.3845 0.101 Uiso 1 1 calc R U . . .
H10 H 0.4949 0.8801 0.4376 0.101 Uiso 1 1 calc R U . . .
H11 H 0.3943 0.7910 0.4097 0.101 Uiso 1 1 calc R U . . .
C02H C -0.1388(4) 0.3528(4) 0.1349(3) 0.0548(12) Uani 1 1 d . . . . .
H02I H -0.1965 0.2917 0.1043 0.066 Uiso 1 1 calc R U . . .
H02J H -0.1266 0.3806 0.0976 0.066 Uiso 1 1 calc R U . . .
C02I C 0.6284(3) 0.1436(4) 0.4116(4) 0.0571(13) Uani 1 1 d . . . . .
H12 H 0.6505 0.1536 0.4680 0.069 Uiso 1 1 calc R U . . .
H13 H 0.6846 0.1620 0.3973 0.069 Uiso 1 1 calc R U . . .
C02J C -0.1289(5) 0.0929(4) 0.0481(4) 0.0756(19) Uani 1 1 d . . . . .
H02M H -0.0904 0.1030 0.0156 0.091 Uiso 0.45 1 calc R U P B 2
H02N H -0.1693 0.1197 0.0389 0.091 Uiso 0.45 1 calc R U P B 2
H02K H -0.1941 0.0789 0.0434 0.091 Uiso 0.55 1 calc R U P B 1
H02L H -0.1083 0.1306 0.0194 0.091 Uiso 0.55 1 calc R U P B 1
C02K C 0.1362(5) 0.6212(4) 0.5119(4) 0.0688(15) Uani 1 1 d . . . . .
H14 H 0.0739 0.6155 0.4874 0.083 Uiso 1 1 calc R U . . .
H15 H 0.1825 0.6610 0.4958 0.083 Uiso 1 1 calc R U . . .
C02L C 0.2212(4) -0.0892(4) 0.2063(4) 0.0596(13) Uani 1 1 d . . . . .
H02O H 0.2838 -0.0655 0.2482 0.072 Uiso 1 1 calc R U . . .
H02P H 0.1713 -0.1248 0.2221 0.072 Uiso 1 1 calc R U . . .
C02M C 0.2622(3) 0.0259(3) 0.4276(3) 0.0471(11) Uani 1 1 d . . . . .
H16 H 0.2043 0.0070 0.3825 0.057 Uiso 1 1 calc R U . . .
H17 H 0.2600 0.0598 0.4776 0.057 Uiso 1 1 calc R U . . .
C02N C -0.1280(4) 0.1048(4) 0.3150(4) 0.0596(13) Uani 1 1 d . . . . .
H18 H -0.1016 0.0837 0.3518 0.072 Uiso 1 1 calc R U . . .
H19 H -0.1637 0.1301 0.3379 0.072 Uiso 1 1 calc R U . . .
C02O C 0.1698(5) 0.6640(5) 0.6019(5) 0.086(2) Uani 1 1 d . . . . .
H20 H 0.1246 0.6242 0.6181 0.129 Uiso 1 1 calc R U . . .
H21 H 0.1735 0.7228 0.6195 0.129 Uiso 1 1 calc R U . . .
H22 H 0.2329 0.6726 0.6263 0.129 Uiso 1 1 calc R U . . .
C02P C 0.0580(4) 0.3099(4) -0.1068(4) 0.0653(14) Uani 1 1 d . . . . .
H02Q H 0.0466 0.2546 -0.1441 0.078 Uiso 1 1 calc R U . . .
C02Q C 0.5583(5) 0.0431(4) 0.3600(5) 0.0770(18) Uani 1 1 d . . . . .
H23 H 0.5920 0.0099 0.3672 0.092 Uiso 1 1 calc R U . . .
H24 H 0.5070 0.0234 0.3800 0.092 Uiso 1 1 calc R U . . .
C02R C 0.0288(4) 0.3616(4) -0.1335(3) 0.0635(14) Uani 1 1 d . . . . .
H02R H -0.0023 0.3423 -0.1889 0.076 Uiso 1 1 calc R U . . .
C02S C 0.1036(4) 0.3372(4) -0.0268(3) 0.0527(11) Uani 1 1 d . . . . .
H02S H 0.1232 0.3007 -0.0091 0.063 Uiso 1 1 calc R U . . .
C02T C -0.1559(5) 0.4107(6) 0.1990(4) 0.084(2) Uani 1 1 d . . . . .
H02T H -0.1679 0.3822 0.2359 0.101 Uiso 1 1 calc R U . . .
H02U H -0.0972 0.4710 0.2300 0.101 Uiso 1 1 calc R U . . .
C02U C 0.2235(6) -0.2307(5) 0.1334(5) 0.085(2) Uani 1 1 d . . . . .
H02V H 0.2181 -0.2676 0.0815 0.127 Uiso 1 1 calc R U . . .
H02W H 0.1731 -0.2677 0.1473 0.127 Uiso 1 1 calc R U . . .
H02X H 0.2859 -0.2078 0.1740 0.127 Uiso 1 1 calc R U . . .
C02V C -0.2386(6) 0.4235(6) 0.1671(4) 0.094(2) Uani 1 1 d . . . . .
H02Y H -0.2267 0.4533 0.1317 0.141 Uiso 1 1 calc R U . . .
H25 H -0.2451 0.4612 0.2116 0.141 Uiso 1 1 calc R U . . .
H26 H -0.2975 0.3643 0.1375 0.141 Uiso 1 1 calc R U . . .
C02W C 0.4506(5) 0.7546(4) 0.1076(4) 0.0720(16) Uani 1 1 d . . . . .
H02Z H 0.5072 0.7540 0.1368 0.086 Uiso 1 1 calc R U . . .
H27 H 0.4265 0.7774 0.1467 0.086 Uiso 1 1 calc R U . . .
C02X C 0.5143(8) 0.0161(6) 0.2755(6) 0.116(3) Uani 1 1 d . . . . .
H28 H 0.4646 -0.0481 0.2494 0.175 Uiso 1 1 calc R U . . .
H29 H 0.5627 0.0255 0.2527 0.175 Uiso 1 1 calc R U . . .
H30 H 0.4859 0.0527 0.2673 0.175 Uiso 1 1 calc R U . . .
C02Y C 0.0447(4) 0.4414(4) -0.0795(3) 0.0572(13) Uani 1 1 d . . . . .
H02 H 0.0238 0.4768 -0.0978 0.069 Uiso 1 1 calc R U . . .
C030 C 0.4365(7) 0.1110(6) 0.1083(5) 0.094(2) Uani 1 1 d . . . . .
H03A H 0.4396 0.1516 0.0817 0.113 Uiso 1 1 calc R U . . .
H03B H 0.3721 0.0561 0.0807 0.113 Uiso 1 1 calc R U . . .
C031 C 0.4793(7) 0.8178(6) 0.0666(6) 0.111(3) Uani 1 1 d . . . . .
H03C H 0.5023 0.7947 0.0274 0.167 Uiso 1 1 calc R U . . .
H03D H 0.5302 0.8787 0.1065 0.167 Uiso 1 1 calc R U . . .
H03E H 0.4240 0.8205 0.0398 0.167 Uiso 1 1 calc R U . . .
C032 C 0.6611(5) 0.6141(5) 0.0657(4) 0.086(2) Uani 1 1 d . . . . .
H03F H 0.7156 0.6239 0.0497 0.103 Uiso 1 1 calc R U . . .
H03G H 0.6068 0.5530 0.0275 0.103 Uiso 1 1 calc R U . . .
C033 C -0.1518(14) -0.1398(12) 0.0061(9) 0.082(4) Uani 0.55 1 d . . P C 1
H03H H -0.1944 -0.1874 0.0176 0.124 Uiso 0.55 1 calc R U P C 1
H03I H -0.0866 -0.1277 0.0283 0.124 Uiso 0.55 1 calc R U P C 1
H03J H -0.1728 -0.1598 -0.0517 0.124 Uiso 0.55 1 calc R U P C 1
C034 C -0.1960(5) 0.0250(5) 0.2368(5) 0.083(2) Uani 1 1 d . . . . .
H31 H -0.2225 0.0458 0.1998 0.100 Uiso 1 1 calc R U . . .
H32 H -0.1606 -0.0008 0.2139 0.100 Uiso 1 1 calc R U . . .
C035 C 0.6059(6) 0.5991(7) 0.1776(4) 0.097(3) Uani 1 1 d . . . . .
H03K H 0.6271 0.6014 0.2315 0.117 Uiso 1 1 calc R U . . .
H03L H 0.5906 0.6476 0.1815 0.117 Uiso 1 1 calc R U . . .
C036 C -0.1911(10) -0.0040(9) 0.0191(8) 0.066(3) Uani 0.45 1 d . . P C 2
H03M H -0.2187 -0.0297 -0.0398 0.079 Uiso 0.45 1 calc R U P C 2
H03N H -0.2445 -0.0130 0.0364 0.079 Uiso 0.45 1 calc R U P C 2
C037 C -0.2761(5) -0.0475(5) 0.2430(5) 0.091(2) Uani 1 1 d . . . . .
H33 H -0.3189 -0.0971 0.1900 0.136 Uiso 1 1 calc R U . . .
H34 H -0.3117 -0.0225 0.2656 0.136 Uiso 1 1 calc R U . . .
H35 H -0.2506 -0.0704 0.2777 0.136 Uiso 1 1 calc R U . . .
C038 C 0.6346(9) 0.6819(8) 0.0585(7) 0.132(4) Uani 1 1 d . . . . .
H03O H 0.6418 0.6916 0.0117 0.197 Uiso 1 1 calc R U . . .
H03P H 0.6764 0.7392 0.1064 0.197 Uiso 1 1 calc R U . . .
H03Q H 0.5682 0.6597 0.0527 0.197 Uiso 1 1 calc R U . . .
C3 C -0.1288(8) 0.0115(7) 0.0141(5) 0.050(2) Uani 0.55 1 d . . P C 1
H3A H -0.0636 0.0301 0.0159 0.060 Uiso 0.55 1 calc R U P C 1
H3B H -0.1714 -0.0177 -0.0428 0.060 Uiso 0.55 1 calc R U P C 1
C1 C 0.5112(9) 0.0857(8) 0.1057(7) 0.126(4) Uani 1 1 d . . . . .
H1A H 0.5023 0.0405 0.1277 0.152 Uiso 1 1 calc R U . . .
H1B H 0.5010 0.0563 0.0493 0.152 Uiso 1 1 calc R U . . .
C2 C 0.6117(9) 0.1630(9) 0.1501(9) 0.138(5) Uani 1 1 d . . . . .
H2A H 0.6253 0.1889 0.2076 0.166 Uiso 1 1 calc R U . . .
H2B H 0.6205 0.2111 0.1316 0.166 Uiso 1 1 calc R U . . .
C4 C 0.6811(12) 0.1302(13) 0.1363(14) 0.247(12) Uani 1 1 d . . . . .
H4A H 0.6959 0.1393 0.0915 0.371 Uiso 1 1 calc R U . . .
H4B H 0.6516 0.0657 0.1244 0.371 Uiso 1 1 calc R U . . .
H4C H 0.7400 0.1648 0.1844 0.371 Uiso 1 1 calc R U . . .
C7 C -0.2190(19) -0.1539(12) 0.0079(10) 0.114(9) Uani 0.45 1 d . . P C 2
H7A H -0.2617 -0.1743 -0.0467 0.171 Uiso 0.45 1 calc R U P C 2
H7B H -0.2567 -0.1666 0.0401 0.171 Uiso 0.45 1 calc R U P C 2
H7C H -0.1837 -0.1860 0.0076 0.171 Uiso 0.45 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 Au00 Cl1 177.92(5) . . ?
P007 Au1 Cl 174.54(5) . . ?
C00Q P1 Au00 112.60(13) . . ?
C00Q P1 C010 107.66(19) . . ?
C00Q P1 C01I 108.64(19) . . ?
C010 P1 Au00 117.03(14) . . ?
C01I P1 Au00 115.14(13) . . ?
C01I P1 C010 94.10(17) . . ?
C00U S004 C01E 93.27(18) . . ?
C019 S005 C011 93.17(18) . . ?
C01P S006 C00S 92.9(2) . . ?
C01S P007 Au1 110.84(16) . . ?
C01S P007 C01V 93.6(2) . . ?
C01U P007 Au1 116.71(15) . . ?
C01U P007 C01S 106.2(2) . . ?
C01U P007 C01V 109.7(2) . . ?
C01V P007 Au1 116.88(14) . . ?
C01N S009 C01X 92.1(2) . . ?
C01B O00B C01A 118.5(3) . . ?
C00T O00C C02E 113.7(3) . . ?
C02C O00D C01M 112.1(4) . . ?
C00W O00E C01Q 116.8(3) . . ?
C00X O00F C018 116.8(3) . . ?
C016 O00G C027 119.5(3) . . ?
C029 O00H C030 110.8(5) . . ?
C025 O00I C02J 116.5(4) . . ?
C022 O00J C02B 119.1(4) . . ?
C014 O00K C02F 117.9(4) . . ?
C01C O00L C02M 119.4(3) . . ?
C00R C00M C00O 119.9(4) . . ?
C00R C00M C011 123.6(3) . . ?
C011 C00M C00O 116.1(4) . . ?
C00V C00N C00Z 119.0(4) . . ?
C00V C00N C010 122.9(4) . . ?
C010 C00N C00Z 117.7(3) . . ?
C00Z C00O C00M 119.6(4) . . ?
C019 C00O C00M 116.1(3) . . ?
C019 C00O C00Z 123.9(4) . . ?
C035 O00P C01J 119.2(6) . . ?
C00Y C00Q P1 121.5(3) . . ?
C00Y C00Q C017 119.5(4) . . ?
C017 C00Q P1 119.0(3) . . ?
C00M C00R C00V 120.4(3) . . ?
C00M C00R C01E 123.2(4) . . ?
C01E C00R C00V 115.8(4) . . ?
C014 C00S S006 135.6(4) . . ?
C01D C00S S006 107.2(3) . . ?
C01D C00S C014 116.0(4) . . ?
O00C C00T C01B 118.6(4) . . ?
O00C C00T C01I 119.1(3) . . ?
C01I C00T C01B 122.3(3) . . ?
C00V C00U S004 107.6(3) . . ?
C00V C00U C016 116.2(3) . . ?
C016 C00U S004 136.1(3) . . ?
C00N C00V C00R 120.7(4) . . ?
C00N C00V C00U 123.3(4) . . ?
C00U C00V C00R 115.8(3) . . ?
O00E C00W C00X 113.3(3) . . ?
O00E C00W C011 125.7(4) . . ?
C011 C00W C00X 120.9(3) . . ?
O00F C00X C00W 113.2(3) . . ?
O00F C00X C01E 125.8(4) . . ?
C01E C00X C00W 121.0(3) . . ?
C00Q C00Y H 120.1 . . ?
C021 C00Y C00Q 119.7(4) . . ?
C021 C00Y H 120.1 . . ?
C00O C00Z C00N 120.3(3) . . ?
C01I C00Z C00N 118.2(4) . . ?
C01I C00Z C00O 121.0(4) . . ?
C00N C010 P1 104.6(3) . . ?
C01C C010 P1 139.8(3) . . ?
C01C C010 C00N 115.3(4) . . ?
C00M C011 S005 106.9(3) . . ?
C00M C011 C00W 115.7(4) . . ?
C00W C011 S005 137.2(3) . . ?
HA C012 HB 107.9 . . ?
C01G C012 HA 109.2 . . ?
C01G C012 HB 109.2 . . ?
C01Q C012 HA 109.2 . . ?
C01Q C012 HB 109.2 . . ?
C01Q C012 C01G 111.9(4) . . ?
C015 C013 C01V 122.7(4) . . ?
C015 C013 C01Z 118.4(4) . . ?
C01V C013 C01Z 117.7(4) . . ?
O00K C014 C00S 125.5(4) . . ?
O00K C014 C029 113.3(4) . . ?
C00S C014 C029 121.0(4) . . ?
C013 C015 C01N 122.5(4) . . ?
C013 C015 C026 120.9(4) . . ?
C01N C015 C026 114.8(4) . . ?
O00G C016 C00U 126.8(4) . . ?
O00G C016 C01C 112.8(3) . . ?
C00U C016 C01C 120.3(4) . . ?
C00Q C017 HC 120.0 . . ?
C01H C017 C00Q 119.9(4) . . ?
C01H C017 HC 120.0 . . ?
O00F C018 HD 110.2 . . ?
O00F C018 HE 110.2 . . ?
O00F C018 C020 107.5(3) . . ?
HD C018 HE 108.5 . . ?
C020 C018 HD 110.2 . . ?
C020 C018 HE 110.2 . . ?
C00O C019 S005 107.7(3) . . ?
C00O C019 C01B 116.2(4) . . ?
C01B C019 S005 135.8(3) . . ?
O00B C01A HF 109.4 . . ?
O00B C01A HG 109.4 . . ?
O00B C01A C01K 111.2(4) . . ?
HF C01A HG 108.0 . . ?
C01K C01A HF 109.4 . . ?
C01K C01A HG 109.4 . . ?
O00B C01B C00T 115.7(3) . . ?
O00B C01B C019 124.7(4) . . ?
C019 C01B C00T 119.5(4) . . ?
O00L C01C C010 127.1(4) . . ?
O00L C01C C016 111.0(4) . . ?
C010 C01C C016 121.9(4) . . ?
C01F C01D C00S 116.0(4) . . ?
C026 C01D C00S 122.9(4) . . ?
C026 C01D C01F 118.9(4) . . ?
C00R C01E S004 107.5(3) . . ?
C00R C01E C00X 115.5(4) . . ?
C00X C01E S004 136.9(3) . . ?
C01D C01F C01P 115.0(4) . . ?
C01Z C01F C01D 121.3(4) . . ?
C01Z C01F C01P 121.3(4) . . ?
C012 C01G HH 108.7 . . ?
C012 C01G HI 108.7 . . ?
HH C01G HI 107.6 . . ?
C02G C01G C012 114.2(4) . . ?
C02G C01G HH 108.7 . . ?
C02G C01G HI 108.7 . . ?
C017 C01H HJ 119.9 . . ?
C01R C01H C017 120.2(4) . . ?
C01R C01H HJ 119.9 . . ?
C00T C01I P1 137.3(3) . . ?
C00T C01I C00Z 117.1(4) . . ?
C00Z C01I P1 105.4(3) . . ?
O00P C01J C01N 119.6(4) . . ?
O00P C01J C022 118.7(4) . . ?
C01N C01J C022 121.0(4) . . ?
C01A C01K HK 109.1 . . ?
C01A C01K HL 109.1 . . ?
HK C01K HL 107.8 . . ?
C02K C01K C01A 112.7(5) . . ?
C02K C01K HK 109.1 . . ?
C02K C01K HL 109.1 . . ?
H01A C01L H01B 107.6 . . ?
C02L C01L H01A 108.7 . . ?
C02L C01L H01B 108.7 . . ?
C02L C01L C02U 114.2(5) . . ?
C02U C01L H01A 108.7 . . ?
C02U C01L H01B 108.7 . . ?
O00D C01M H01C 109.8 . . ?
O00D C01M H01D 109.8 . . ?
O00D C01M C02H 109.3(4) . . ?
H01C C01M H01D 108.3 . . ?
C02H C01M H01C 109.8 . . ?
C02H C01M H01D 109.8 . . ?
C015 C01N S009 109.1(3) . . ?
C015 C01N C01J 116.8(4) . . ?
C01J C01N S009 133.7(4) . . ?
C01U C01O H01O 119.8 . . ?
C02Y C01O H01O 119.8 . . ?
C02Y C01O C01U 120.4(5) . . ?
C01F C01P S006 108.5(3) . . ?
C025 C01P S006 133.1(4) . . ?
C025 C01P C01F 117.7(4) . . ?
O00E C01Q C012 108.3(3) . . ?
O00E C01Q HM 110.0 . . ?
O00E C01Q HN 110.0 . . ?
C012 C01Q HM 110.0 . . ?
C012 C01Q HN 110.0 . . ?
HM C01Q HN 108.4 . . ?
C01H C01R HO 120.1 . . ?
C01H C01R C021 119.8(5) . . ?
C021 C01R HO 120.1 . . ?
C01Z C01S P007 106.5(3) . . ?
C01Z C01S C02C 117.2(4) . . ?
C02C C01S P007 135.9(3) . . ?
H01E C01T H01F 106.4 . . ?
H01G C01T H01H 107.3 . . ?
C033 C01T H01E 106.3 . . ?
C033 C01T H01F 106.3 . . ?
C033 C01T C3 124.1(10) . . ?
C036 C01T H01G 108.1 . . ?
C036 C01T H01H 108.1 . . ?
C3 C01T H01E 106.3 . . ?
C3 C01T H01F 106.3 . . ?
C7 C01T H01G 108.1 . . ?
C7 C01T H01H 108.1 . . ?
C7 C01T C036 116.8(12) . . ?
C01O C01U P007 121.2(4) . . ?
C02S C01U P007 120.2(4) . . ?
C02S C01U C01O 118.6(4) . . ?
C013 C01V P007 104.5(3) . . ?
C013 C01V C022 115.4(4) . . ?
C022 C01V P007 139.9(3) . . ?
HP C01W HQ 107.8 . . ?
C01Y C01W HP 109.0 . . ?
C01Y C01W HQ 109.0 . . ?
C01Y C01W C024 113.1(5) . . ?
C024 C01W HP 109.0 . . ?
C024 C01W HQ 109.0 . . ?
C026 C01X S009 108.7(3) . . ?
C026 C01X C029 116.7(4) . . ?
C029 C01X S009 133.9(4) . . ?
C01W C01Y HR 109.5 . . ?
C01W C01Y HS 109.5 . . ?
C01W C01Y HT 109.5 . . ?
HR C01Y HS 109.5 . . ?
HR C01Y HT 109.5 . . ?
HS C01Y HT 109.5 . . ?
C01F C01Z C013 119.9(4) . . ?
C01S C01Z C013 116.8(4) . . ?
C01S C01Z C01F 121.9(4) . . ?
C018 C020 HU 109.1 . . ?
C018 C020 HV 109.1 . . ?
C018 C020 C028 112.6(4) . . ?
HU C020 HV 107.8 . . ?
C028 C020 HU 109.1 . . ?
C028 C020 HV 109.1 . . ?
C00Y C021 C01R 120.7(5) . . ?
C00Y C021 HW 119.6 . . ?
C01R C021 HW 119.6 . . ?
O00J C022 C01J 112.7(4) . . ?
O00J C022 C01V 126.2(4) . . ?
C01V C022 C01J 121.1(4) . . ?
H02A C023 H02B 107.8 . . ?
C032 C023 H02A 109.1 . . ?
C032 C023 H02B 109.1 . . ?
C032 C023 C035 112.6(6) . . ?
C035 C023 H02A 109.1 . . ?
C035 C023 H02B 109.1 . . ?
C01W C024 HX 109.4 . . ?
C01W C024 HY 109.4 . . ?
HX C024 HY 108.0 . . ?
C02M C024 C01W 111.2(4) . . ?
C02M C024 HX 109.4 . . ?
C02M C024 HY 109.4 . . ?
O00I C025 C01P 119.6(4) . . ?
O00I C025 C02C 120.3(4) . . ?
C01P C025 C02C 120.2(4) . . ?
C01D C026 C015 120.6(4) . . ?
C01D C026 C01X 122.1(4) . . ?
C01X C026 C015 114.9(4) . . ?
O00G C027 HZ 110.4 . . ?
O00G C027 H1 110.4 . . ?
O00G C027 C02I 106.8(4) . . ?
HZ C027 H1 108.6 . . ?
C02I C027 HZ 110.4 . . ?
C02I C027 H1 110.4 . . ?
C020 C028 H2 109.4 . . ?
C020 C028 H3 109.4 . . ?
C020 C028 C02A 111.3(4) . . ?
H2 C028 H3 108.0 . . ?
C02A C028 H2 109.4 . . ?
C02A C028 H3 109.4 . . ?
O00H C029 C014 118.6(4) . . ?
O00H C029 C01X 120.3(4) . . ?
C01X C029 C014 121.1(4) . . ?
C028 C02A H4 109.5 . . ?
C028 C02A H5 109.5 . . ?
C028 C02A H6 109.5 . . ?
H4 C02A H5 109.5 . . ?
H4 C02A H6 109.5 . . ?
H5 C02A H6 109.5 . . ?
O00J C02B H02C 109.9 . . ?
O00J C02B H02D 109.9 . . ?
O00J C02B C02D 108.7(4) . . ?
H02C C02B H02D 108.3 . . ?
C02D C02B H02C 109.9 . . ?
C02D C02B H02D 109.9 . . ?
O00D C02C C01S 119.8(4) . . ?
O00D C02C C025 118.8(4) . . ?
C01S C02C C025 121.3(4) . . ?
C02B C02D H02E 108.3 . . ?
C02B C02D H02F 108.3 . . ?
H02E C02D H02F 107.4 . . ?
C02W C02D C02B 116.1(6) . . ?
C02W C02D H02E 108.3 . . ?
C02W C02D H02F 108.3 . . ?
O00C C02E H7 110.0 . . ?
O00C C02E H8 110.0 . . ?
O00C C02E C02N 108.3(4) . . ?
H7 C02E H8 108.4 . . ?
C02N C02E H7 110.0 . . ?
C02N C02E H8 110.0 . . ?
O00K C02F H02G 110.0 . . ?
O00K C02F H02H 110.0 . . ?
O00K C02F C02L 108.6(4) . . ?
H02G C02F H02H 108.3 . . ?
C02L C02F H02G 110.0 . . ?
C02L C02F H02H 110.0 . . ?
C01G C02G H9 109.5 . . ?
C01G C02G H10 109.5 . . ?
C01G C02G H11 109.5 . . ?
H9 C02G H10 109.5 . . ?
H9 C02G H11 109.5 . . ?
H10 C02G H11 109.5 . . ?
C01M C02H H02I 109.4 . . ?
C01M C02H H02J 109.4 . . ?
C01M C02H C02T 111.0(5) . . ?
H02I C02H H02J 108.0 . . ?
C02T C02H H02I 109.4 . . ?
C02T C02H H02J 109.4 . . ?
C027 C02I H12 108.7 . . ?
C027 C02I H13 108.7 . . ?
C027 C02I C02Q 114.1(5) . . ?
H12 C02I H13 107.6 . . ?
C02Q C02I H12 108.7 . . ?
C02Q C02I H13 108.7 . . ?
O00I C02J H02M 108.1 . . ?
O00I C02J H02N 108.1 . . ?
O00I C02J H02K 109.8 . . ?
O00I C02J H02L 109.8 . . ?
O00I C02J C036 116.6(7) . . ?
H02M C02J H02N 107.3 . . ?
H02K C02J H02L 108.3 . . ?
C036 C02J H02M 108.1 . . ?
C036 C02J H02N 108.1 . . ?
C3 C02J O00I 109.2(6) . . ?
C3 C02J H02K 109.8 . . ?
C3 C02J H02L 109.8 . . ?
C01K C02K H14 109.4 . . ?
C01K C02K H15 109.4 . . ?
C01K C02K C02O 111.3(6) . . ?
H14 C02K H15 108.0 . . ?
C02O C02K H14 109.4 . . ?
C02O C02K H15 109.4 . . ?
C01L C02L C02F 114.6(5) . . ?
C01L C02L H02O 108.6 . . ?
C01L C02L H02P 108.6 . . ?
C02F C02L H02O 108.6 . . ?
C02F C02L H02P 108.6 . . ?
H02O C02L H02P 107.6 . . ?
O00L C02M C024 108.3(4) . . ?
O00L C02M H16 110.0 . . ?
O00L C02M H17 110.0 . . ?
C024 C02M H16 110.0 . . ?
C024 C02M H17 110.0 . . ?
H16 C02M H17 108.4 . . ?
C02E C02N H18 108.7 . . ?
C02E C02N H19 108.7 . . ?
H18 C02N H19 107.6 . . ?
C034 C02N C02E 114.4(5) . . ?
C034 C02N H18 108.7 . . ?
C034 C02N H19 108.7 . . ?
C02K C02O H20 109.5 . . ?
C02K C02O H21 109.5 . . ?
C02K C02O H22 109.5 . . ?
H20 C02O H21 109.5 . . ?
H20 C02O H22 109.5 . . ?
H21 C02O H22 109.5 . . ?
C02R C02P H02Q 119.6 . . ?
C02R C02P C02S 120.8(5) . . ?
C02S C02P H02Q 119.6 . . ?
C02I C02Q H23 108.1 . . ?
C02I C02Q H24 108.1 . . ?
H23 C02Q H24 107.3 . . ?
C02X C02Q C02I 116.6(6) . . ?
C02X C02Q H23 108.1 . . ?
C02X C02Q H24 108.1 . . ?
C02P C02R H02R 120.2 . . ?
C02P C02R C02Y 119.6(5) . . ?
C02Y C02R H02R 120.2 . . ?
C01U C02S H02S 119.9 . . ?
C02P C02S C01U 120.1(5) . . ?
C02P C02S H02S 119.9 . . ?
C02H C02T H02T 108.7 . . ?
C02H C02T H02U 108.7 . . ?
H02T C02T H02U 107.6 . . ?
C02V C02T C02H 114.3(5) . . ?
C02V C02T H02T 108.7 . . ?
C02V C02T H02U 108.7 . . ?
C01L C02U H02V 109.5 . . ?
C01L C02U H02W 109.5 . . ?
C01L C02U H02X 109.5 . . ?
H02V C02U H02W 109.5 . . ?
H02V C02U H02X 109.5 . . ?
H02W C02U H02X 109.5 . . ?
C02T C02V H02Y 109.5 . . ?
C02T C02V H25 109.5 . . ?
C02T C02V H26 109.5 . . ?
H02Y C02V H25 109.5 . . ?
H02Y C02V H26 109.5 . . ?
H25 C02V H26 109.5 . . ?
C02D C02W H02Z 109.5 . . ?
C02D C02W H27 109.5 . . ?
C02D C02W C031 110.8(6) . . ?
H02Z C02W H27 108.1 . . ?
C031 C02W H02Z 109.5 . . ?
C031 C02W H27 109.5 . . ?
C02Q C02X H28 109.5 . . ?
C02Q C02X H29 109.5 . . ?
C02Q C02X H30 109.5 . . ?
H28 C02X H29 109.5 . . ?
H28 C02X H30 109.5 . . ?
H29 C02X H30 109.5 . . ?
C01O C02Y C02R 120.5(5) . . ?
C01O C02Y H02 119.7 . . ?
C02R C02Y H02 119.7 . . ?
O00H C030 H03A 110.2 . . ?
O00H C030 H03B 110.2 . . ?
O00H C030 C1 107.4(8) . . ?
H03A C030 H03B 108.5 . . ?
C1 C030 H03A 110.2 . . ?
C1 C030 H03B 110.2 . . ?
C02W C031 H03C 109.5 . . ?
C02W C031 H03D 109.5 . . ?
C02W C031 H03E 109.5 . . ?
H03C C031 H03D 109.5 . . ?
H03C C031 H03E 109.5 . . ?
H03D C031 H03E 109.5 . . ?
C023 C032 H03F 108.3 . . ?
C023 C032 H03G 108.3 . . ?
H03F C032 H03G 107.4 . . ?
C038 C032 C023 115.8(7) . . ?
C038 C032 H03F 108.3 . . ?
C038 C032 H03G 108.3 . . ?
C01T C033 H03H 109.5 . . ?
C01T C033 H03I 109.5 . . ?
C01T C033 H03J 109.5 . . ?
H03H C033 H03I 109.5 . . ?
H03H C033 H03J 109.5 . . ?
H03I C033 H03J 109.5 . . ?
C02N C034 H31 108.9 . . ?
C02N C034 H32 108.9 . . ?
H31 C034 H32 107.7 . . ?
C037 C034 C02N 113.3(7) . . ?
C037 C034 H31 108.9 . . ?
C037 C034 H32 108.9 . . ?
O00P C035 C023 110.5(7) . . ?
O00P C035 H03K 109.6 . . ?
O00P C035 H03L 109.6 . . ?
C023 C035 H03K 109.6 . . ?
C023 C035 H03L 109.6 . . ?
H03K C035 H03L 108.1 . . ?
C01T C036 H03M 107.2 . . ?
C01T C036 H03N 107.2 . . ?
C02J C036 C01T 120.6(10) . . ?
C02J C036 H03M 107.2 . . ?
C02J C036 H03N 107.2 . . ?
H03M C036 H03N 106.8 . . ?
C034 C037 H33 109.5 . . ?
C034 C037 H34 109.5 . . ?
C034 C037 H35 109.5 . . ?
H33 C037 H34 109.5 . . ?
H33 C037 H35 109.5 . . ?
H34 C037 H35 109.5 . . ?
C032 C038 H03O 109.5 . . ?
C032 C038 H03P 109.5 . . ?
C032 C038 H03Q 109.5 . . ?
H03O C038 H03P 109.5 . . ?
H03O C038 H03Q 109.5 . . ?
H03P C038 H03Q 109.5 . . ?
C01T C3 H3A 105.9 . . ?
C01T C3 H3B 105.9 . . ?
C02J C3 C01T 125.5(9) . . ?
C02J C3 H3A 105.9 . . ?
C02J C3 H3B 105.9 . . ?
H3A C3 H3B 106.3 . . ?
C030 C1 H1A 108.5 . . ?
C030 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 C030 114.9(8) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C4 110.0(12) . . ?
H2A C2 H2B 108.2 . . ?
C4 C2 H2A 109.7 . . ?
C4 C2 H2B 109.7 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C01T C7 H7A 109.5 . . ?
C01T C7 H7B 109.5 . . ?
C01T C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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
Au00 P1 2.2221(10) . ?
Au00 Cl1 2.2789(11) . ?
Au1 P007 2.2232(11) . ?
Au1 Cl 2.2738(12) . ?
P1 C00Q 1.811(4) . ?
P1 C010 1.870(4) . ?
P1 C01I 1.846(4) . ?
S004 C00U 1.797(4) . ?
S004 C01E 1.801(4) . ?
S005 C011 1.814(4) . ?
S005 C019 1.798(4) . ?
S006 C00S 1.808(5) . ?
S006 C01P 1.780(5) . ?
P007 C01S 1.837(5) . ?
P007 C01U 1.803(5) . ?
P007 C01V 1.872(5) . ?
S009 C01N 1.790(5) . ?
S009 C01X 1.791(5) . ?
O00B C01A 1.430(5) . ?
O00B C01B 1.366(5) . ?
O00C C00T 1.380(5) . ?
O00C C02E 1.442(6) . ?
O00D C01M 1.456(6) . ?
O00D C02C 1.381(5) . ?
O00E C00W 1.368(5) . ?
O00E C01Q 1.433(5) . ?
O00F C00X 1.366(5) . ?
O00F C018 1.444(5) . ?
O00G C016 1.350(5) . ?
O00G C027 1.414(5) . ?
O00H C029 1.376(6) . ?
O00H C030 1.453(8) . ?
O00I C025 1.374(5) . ?
O00I C02J 1.435(7) . ?
O00J C022 1.360(6) . ?
O00J C02B 1.418(6) . ?
O00K C014 1.371(6) . ?
O00K C02F 1.433(6) . ?
O00L C01C 1.357(5) . ?
O00L C02M 1.415(5) . ?
C00M C00O 1.410(5) . ?
C00M C00R 1.370(6) . ?
C00M C011 1.385(6) . ?
C00N C00V 1.381(5) . ?
C00N C00Z 1.412(6) . ?
C00N C010 1.402(5) . ?
C00O C00Z 1.393(6) . ?
C00O C019 1.376(6) . ?
O00P C01J 1.361(6) . ?
O00P C035 1.307(9) . ?
C00Q C00Y 1.387(6) . ?
C00Q C017 1.397(6) . ?
C00R C00V 1.404(5) . ?
C00R C01E 1.392(5) . ?
C00S C014 1.401(7) . ?
C00S C01D 1.399(6) . ?
C00T C01B 1.437(6) . ?
C00T C01I 1.383(6) . ?
C00U C00V 1.392(6) . ?
C00U C016 1.401(6) . ?
C00W C00X 1.451(6) . ?
C00W C011 1.406(5) . ?
C00X C01E 1.409(6) . ?
C00Y H 0.9500 . ?
C00Y C021 1.373(7) . ?
C00Z C01I 1.390(5) . ?
C010 C01C 1.399(6) . ?
C012 HA 0.9900 . ?
C012 HB 0.9900 . ?
C012 C01G 1.523(7) . ?
C012 C01Q 1.520(5) . ?
C013 C015 1.376(6) . ?
C013 C01V 1.401(6) . ?
C013 C01Z 1.427(6) . ?
C014 C029 1.429(7) . ?
C015 C01N 1.381(6) . ?
C015 C026 1.415(6) . ?
C016 C01C 1.460(6) . ?
C017 HC 0.9500 . ?
C017 C01H 1.378(7) . ?
C018 HD 0.9900 . ?
C018 HE 0.9900 . ?
C018 C020 1.515(5) . ?
C019 C01B 1.421(5) . ?
C01A HF 0.9900 . ?
C01A HG 0.9900 . ?
C01A C01K 1.517(8) . ?
C01D C01F 1.395(6) . ?
C01D C026 1.381(6) . ?
C01F C01P 1.400(6) . ?
C01F C01Z 1.388(6) . ?
C01G HH 0.9900 . ?
C01G HI 0.9900 . ?
C01G C02G 1.506(8) . ?
C01H HJ 0.9500 . ?
C01H C01R 1.374(8) . ?
C01J C01N 1.396(7) . ?
C01J C022 1.427(7) . ?
C01K HK 0.9900 . ?
C01K HL 0.9900 . ?
C01K C02K 1.511(8) . ?
C01L H01A 0.9900 . ?
C01L H01B 0.9900 . ?
C01L C02L 1.500(9) . ?
C01L C02U 1.522(8) . ?
C01M H01C 0.9900 . ?
C01M H01D 0.9900 . ?
C01M C02H 1.495(7) . ?
C01O H01O 0.9500 . ?
C01O C01U 1.397(6) . ?
C01O C02Y 1.371(7) . ?
C01P C025 1.399(6) . ?
C01Q HM 0.9900 . ?
C01Q HN 0.9900 . ?
C01R HO 0.9500 . ?
C01R C021 1.383(7) . ?
C01S C01Z 1.385(6) . ?
C01S C02C 1.404(6) . ?
C01T H01E 0.9900 . ?
C01T H01F 0.9900 . ?
C01T H01G 0.9900 . ?
C01T H01H 0.9900 . ?
C01T C033 1.421(17) . ?
C01T C036 1.475(17) . ?
C01T C3 1.443(12) . ?
C01T C7 1.42(2) . ?
C01U C02S 1.391(7) . ?
C01V C022 1.413(6) . ?
C01W HP 0.9900 . ?
C01W HQ 0.9900 . ?
C01W C01Y 1.501(9) . ?
C01W C024 1.533(6) . ?
C01X C026 1.386(6) . ?
C01X C029 1.406(6) . ?
C01Y HR 0.9800 . ?
C01Y HS 0.9800 . ?
C01Y HT 0.9800 . ?
C020 HU 0.9900 . ?
C020 HV 0.9900 . ?
C020 C028 1.520(7) . ?
C021 HW 0.9500 . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C023 C032 1.502(10) . ?
C023 C035 1.557(10) . ?
C024 HX 0.9900 . ?
C024 HY 0.9900 . ?
C024 C02M 1.512(6) . ?
C025 C02C 1.414(6) . ?
C027 HZ 0.9900 . ?
C027 H1 0.9900 . ?
C027 C02I 1.517(7) . ?
C028 H2 0.9900 . ?
C028 H3 0.9900 . ?
C028 C02A 1.527(7) . ?
C02A H4 0.9800 . ?
C02A H5 0.9800 . ?
C02A H6 0.9800 . ?
C02B H02C 0.9900 . ?
C02B H02D 0.9900 . ?
C02B C02D 1.527(8) . ?
C02D H02E 0.9900 . ?
C02D H02F 0.9900 . ?
C02D C02W 1.472(9) . ?
C02E H7 0.9900 . ?
C02E H8 0.9900 . ?
C02E C02N 1.504(7) . ?
C02F H02G 0.9900 . ?
C02F H02H 0.9900 . ?
C02F C02L 1.500(7) . ?
C02G H9 0.9800 . ?
C02G H10 0.9800 . ?
C02G H11 0.9800 . ?
C02H H02I 0.9900 . ?
C02H H02J 0.9900 . ?
C02H C02T 1.524(9) . ?
C02I H12 0.9900 . ?
C02I H13 0.9900 . ?
C02I C02Q 1.520(9) . ?
C02J H02M 0.9900 . ?
C02J H02N 0.9900 . ?
C02J H02K 0.9900 . ?
C02J H02L 0.9900 . ?
C02J C036 1.450(14) . ?
C02J C3 1.415(12) . ?
C02K H14 0.9900 . ?
C02K H15 0.9900 . ?
C02K C02O 1.519(10) . ?
C02L H02O 0.9900 . ?
C02L H02P 0.9900 . ?
C02M H16 0.9900 . ?
C02M H17 0.9900 . ?
C02N H18 0.9900 . ?
C02N H19 0.9900 . ?
C02N C034 1.495(9) . ?
C02O H20 0.9800 . ?
C02O H21 0.9800 . ?
C02O H22 0.9800 . ?
C02P H02Q 0.9500 . ?
C02P C02R 1.374(9) . ?
C02P C02S 1.374(8) . ?
C02Q H23 0.9900 . ?
C02Q H24 0.9900 . ?
C02Q C02X 1.448(12) . ?
C02R H02R 0.9500 . ?
C02R C02Y 1.375(9) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9900 . ?
C02T H02U 0.9900 . ?
C02T C02V 1.518(9) . ?
C02U H02V 0.9800 . ?
C02U H02W 0.9800 . ?
C02U H02X 0.9800 . ?
C02V H02Y 0.9800 . ?
C02V H25 0.9800 . ?
C02V H26 0.9800 . ?
C02W H02Z 0.9900 . ?
C02W H27 0.9900 . ?
C02W C031 1.534(9) . ?
C02X H28 0.9800 . ?
C02X H29 0.9800 . ?
C02X H30 0.9800 . ?
C02Y H02 0.9500 . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C030 C1 1.501(12) . ?
C031 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C032 H03F 0.9900 . ?
C032 H03G 0.9900 . ?
C032 C038 1.484(13) . ?
C033 H03H 0.9800 . ?
C033 H03I 0.9800 . ?
C033 H03J 0.9800 . ?
C034 H31 0.9900 . ?
C034 H32 0.9900 . ?
C034 C037 1.492(9) . ?
C035 H03K 0.9900 . ?
C035 H03L 0.9900 . ?
C036 H03M 0.9900 . ?
C036 H03N 0.9900 . ?
C037 H33 0.9800 . ?
C037 H34 0.9800 . ?
C037 H35 0.9800 . ?
C038 H03O 0.9800 . ?
C038 H03P 0.9800 . ?
C038 H03Q 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.494(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C4 1.541(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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
Au00 P1 C00Q C00Y 144.3(3) . . . . ?
Au00 P1 C00Q C017 -36.8(4) . . . . ?
Au00 P1 C010 C00N 122.7(3) . . . . ?
Au00 P1 C010 C01C -50.4(5) . . . . ?
Au00 P1 C01I C00T 49.9(5) . . . . ?
Au00 P1 C01I C00Z -124.6(3) . . . . ?
Au1 P007 C01S C01Z -111.8(3) . . . . ?
Au1 P007 C01S C02C 75.1(5) . . . . ?
Au1 P007 C01U C01O 13.8(4) . . . . ?
Au1 P007 C01U C02S -166.6(3) . . . . ?
Au1 P007 C01V C013 107.5(3) . . . . ?
Au1 P007 C01V C022 -78.0(6) . . . . ?
P1 C00Q C00Y C021 -177.9(4) . . . . ?
P1 C00Q C017 C01H 179.8(4) . . . . ?
P1 C010 C01C O00L -7.4(8) . . . . ?
P1 C010 C01C C016 171.9(4) . . . . ?
S004 C00U C00V C00N 175.4(3) . . . . ?
S004 C00U C00V C00R 0.8(5) . . . . ?
S004 C00U C016 O00G 7.5(8) . . . . ?
S004 C00U C016 C01C -173.4(4) . . . . ?
S005 C019 C01B O00B -2.8(7) . . . . ?
S005 C019 C01B C00T 173.4(4) . . . . ?
S006 C00S C014 O00K -12.6(8) . . . . ?
S006 C00S C014 C029 161.5(4) . . . . ?
S006 C00S C01D C01F -2.9(5) . . . . ?
S006 C00S C01D C026 -165.7(4) . . . . ?
S006 C01P C025 O00I 13.1(7) . . . . ?
S006 C01P C025 C02C -166.8(4) . . . . ?
P007 C01S C01Z C013 -7.3(5) . . . . ?
P007 C01S C01Z C01F -173.9(4) . . . . ?
P007 C01S C02C O00D -7.9(8) . . . . ?
P007 C01S C02C C025 168.7(4) . . . . ?
P007 C01U C02S C02P -179.0(4) . . . . ?
P007 C01V C022 O00J 8.7(9) . . . . ?
P007 C01V C022 C01J -168.8(4) . . . . ?
S009 C01X C026 C015 5.2(5) . . . . ?
S009 C01X C026 C01D 167.6(4) . . . . ?
S009 C01X C029 O00H 11.7(7) . . . . ?
S009 C01X C029 C014 -165.5(4) . . . . ?
O00B C01A C01K C02K -170.4(4) . . . . ?
O00C C00T C01B O00B -4.6(6) . . . . ?
O00C C00T C01B C019 178.9(4) . . . . ?
O00C C00T C01I P1 8.5(7) . . . . ?
O00C C00T C01I C00Z -177.4(4) . . . . ?
O00C C02E C02N C034 -167.8(5) . . . . ?
O00D C01M C02H C02T -175.3(5) . . . . ?
O00E C00W C00X O00F 0.1(5) . . . . ?
O00E C00W C00X C01E -177.5(4) . . . . ?
O00E C00W C011 S005 5.9(7) . . . . ?
O00E C00W C011 C00M 179.7(4) . . . . ?
O00F C00X C01E S004 -4.3(7) . . . . ?
O00F C00X C01E C00R 179.8(4) . . . . ?
O00F C018 C020 C028 178.0(4) . . . . ?
O00G C016 C01C O00L -2.3(5) . . . . ?
O00G C016 C01C C010 178.3(4) . . . . ?
O00G C027 C02I C02Q 53.1(7) . . . . ?
O00H C030 C1 C2 -56.2(11) . . . . ?
O00I C025 C02C O00D -1.2(7) . . . . ?
O00I C025 C02C C01S -177.9(4) . . . . ?
O00I C02J C036 C01T -43.7(17) . . . . ?
O00I C02J C3 C01T 58.8(11) . . . . ?
O00J C02B C02D C02W -67.5(8) . . . . ?
O00K C014 C029 O00H -1.7(6) . . . . ?
O00K C014 C029 C01X 175.6(4) . . . . ?
O00K C02F C02L C01L -65.5(7) . . . . ?
C00M C00O C00Z C00N -0.8(6) . . . . ?
C00M C00O C00Z C01I -172.5(4) . . . . ?
C00M C00O C019 S005 -1.8(5) . . . . ?
C00M C00O C019 C01B 174.3(4) . . . . ?
C00M C00R C00V C00N -1.8(6) . . . . ?
C00M C00R C00V C00U 172.9(4) . . . . ?
C00M C00R C01E S004 -174.1(3) . . . . ?
C00M C00R C01E C00X 3.0(6) . . . . ?
C00N C00Z C01I P1 2.1(5) . . . . ?
C00N C00Z C01I C00T -173.8(4) . . . . ?
C00N C010 C01C O00L 179.9(4) . . . . ?
C00N C010 C01C C016 -0.8(6) . . . . ?
C00O C00M C00R C00V 1.2(6) . . . . ?
C00O C00M C00R C01E 171.9(4) . . . . ?
C00O C00M C011 S005 1.0(5) . . . . ?
C00O C00M C011 C00W -174.6(4) . . . . ?
C00O C00Z C01I P1 174.0(3) . . . . ?
C00O C00Z C01I C00T -1.8(6) . . . . ?
C00O C019 C01B O00B -177.4(4) . . . . ?
C00O C019 C01B C00T -1.2(6) . . . . ?
O00P C01J C01N S009 -3.0(8) . . . . ?
O00P C01J C01N C015 -174.8(4) . . . . ?
O00P C01J C022 O00J -9.0(7) . . . . ?
O00P C01J C022 C01V 168.8(5) . . . . ?
C00Q P1 C010 C00N -109.3(3) . . . . ?
C00Q P1 C010 C01C 77.6(5) . . . . ?
C00Q P1 C01I C00T -77.4(5) . . . . ?
C00Q P1 C01I C00Z 108.1(3) . . . . ?
C00Q C00Y C021 C01R -2.9(8) . . . . ?
C00Q C017 C01H C01R -0.9(7) . . . . ?
C00R C00M C00O C00Z 0.1(6) . . . . ?
C00R C00M C00O C019 -172.5(4) . . . . ?
C00R C00M C011 S005 173.8(3) . . . . ?
C00R C00M C011 C00W -1.8(6) . . . . ?
C00S S006 C01P C01F -4.1(3) . . . . ?
C00S S006 C01P C025 166.3(5) . . . . ?
C00S C014 C029 O00H -176.5(4) . . . . ?
C00S C014 C029 C01X 0.8(7) . . . . ?
C00S C01D C01F C01P -0.2(6) . . . . ?
C00S C01D C01F C01Z -163.0(4) . . . . ?
C00S C01D C026 C015 161.7(4) . . . . ?
C00S C01D C026 C01X 0.2(7) . . . . ?
C00T O00C C02E C02N 156.7(4) . . . . ?
C00U S004 C01E C00R 2.9(3) . . . . ?
C00U S004 C01E C00X -173.2(5) . . . . ?
C00U C016 C01C O00L 178.5(4) . . . . ?
C00U C016 C01C C010 -0.9(7) . . . . ?
C00V C00N C00Z C00O 0.2(6) . . . . ?
C00V C00N C00Z C01I 172.1(4) . . . . ?
C00V C00N C010 P1 -173.6(3) . . . . ?
C00V C00N C010 C01C 1.5(6) . . . . ?
C00V C00R C01E S004 -3.1(5) . . . . ?
C00V C00R C01E C00X 174.0(4) . . . . ?
C00V C00U C016 O00G -177.2(4) . . . . ?
C00V C00U C016 C01C 1.8(6) . . . . ?
C00W O00E C01Q C012 -179.8(4) . . . . ?
C00W C00X C01E S004 173.0(3) . . . . ?
C00W C00X C01E C00R -2.9(6) . . . . ?
C00X O00F C018 C020 -179.1(4) . . . . ?
C00X C00W C011 S005 -172.0(3) . . . . ?
C00X C00W C011 C00M 1.8(6) . . . . ?
C00Y C00Q C017 C01H -1.4(7) . . . . ?
C00Z C00N C00V C00R 1.1(6) . . . . ?
C00Z C00N C00V C00U -173.2(4) . . . . ?
C00Z C00N C010 P1 -0.9(5) . . . . ?
C00Z C00N C010 C01C 174.2(4) . . . . ?
C00Z C00O C019 S005 -174.0(3) . . . . ?
C00Z C00O C019 C01B 2.0(6) . . . . ?
C010 P1 C00Q C00Y 13.9(4) . . . . ?
C010 P1 C00Q C017 -167.3(3) . . . . ?
C010 P1 C01I C00T 172.4(5) . . . . ?
C010 P1 C01I C00Z -2.1(3) . . . . ?
C010 C00N C00V C00R 173.7(4) . . . . ?
C010 C00N C00V C00U -0.6(7) . . . . ?
C010 C00N C00Z C00O -172.8(4) . . . . ?
C010 C00N C00Z C01I -0.8(6) . . . . ?
C011 S005 C019 C00O 1.9(3) . . . . ?
C011 S005 C019 C01B -173.0(5) . . . . ?
C011 C00M C00O C00Z 173.1(4) . . . . ?
C011 C00M C00O C019 0.5(6) . . . . ?
C011 C00M C00R C00V -171.3(4) . . . . ?
C011 C00M C00R C01E -0.6(7) . . . . ?
C011 C00W C00X O00F 178.2(4) . . . . ?
C011 C00W C00X C01E 0.6(6) . . . . ?
C013 C015 C01N S009 -166.9(4) . . . . ?
C013 C015 C01N C01J 6.8(7) . . . . ?
C013 C015 C026 C01D 0.3(7) . . . . ?
C013 C015 C026 C01X 163.0(4) . . . . ?
C013 C01V C022 O00J -177.1(4) . . . . ?
C013 C01V C022 C01J 5.4(7) . . . . ?
C014 O00K C02F C02L -168.5(4) . . . . ?
C014 C00S C01D C01F 166.9(4) . . . . ?
C014 C00S C01D C026 4.0(6) . . . . ?
C015 C013 C01V P007 173.2(4) . . . . ?
C015 C013 C01V C022 -2.9(7) . . . . ?
C015 C013 C01Z C01F -0.2(7) . . . . ?
C015 C013 C01Z C01S -167.1(4) . . . . ?
C016 O00G C027 C02I 178.1(5) . . . . ?
C016 C00U C00V C00N -1.2(6) . . . . ?
C016 C00U C00V C00R -175.7(4) . . . . ?
C017 C00Q C00Y C021 3.3(7) . . . . ?
C017 C01H C01R C021 1.4(8) . . . . ?
C018 O00F C00X C00W 172.3(3) . . . . ?
C018 O00F C00X C01E -10.3(6) . . . . ?
C018 C020 C028 C02A 173.7(5) . . . . ?
C019 S005 C011 C00M -1.7(3) . . . . ?
C019 S005 C011 C00W 172.5(5) . . . . ?
C019 C00O C00Z C00N 171.2(4) . . . . ?
C019 C00O C00Z C01I -0.5(7) . . . . ?
C01A O00B C01B C00T 148.0(4) . . . . ?
C01A O00B C01B C019 -35.6(6) . . . . ?
C01A C01K C02K C02O 179.0(5) . . . . ?
C01B O00B C01A C01K -67.2(5) . . . . ?
C01B C00T C01I P1 -171.4(4) . . . . ?
C01B C00T C01I C00Z 2.7(6) . . . . ?
C01C O00L C02M C024 -176.9(4) . . . . ?
C01D C00S C014 O00K -178.6(4) . . . . ?
C01D C00S C014 C029 -4.5(6) . . . . ?
C01D C01F C01P S006 3.3(5) . . . . ?
C01D C01F C01P C025 -168.9(4) . . . . ?
C01D C01F C01Z C013 -0.1(7) . . . . ?
C01D C01F C01Z C01S 166.0(4) . . . . ?
C01E S004 C00U C00V -2.1(3) . . . . ?
C01E S004 C00U C016 173.4(5) . . . . ?
C01E C00R C00V C00N -173.2(4) . . . . ?
C01E C00R C00V C00U 1.6(6) . . . . ?
C01F C01D C026 C015 -0.7(7) . . . . ?
C01F C01D C026 C01X -162.1(4) . . . . ?
C01F C01P C025 O00I -177.2(4) . . . . ?
C01F C01P C025 C02C 3.0(7) . . . . ?
C01G C012 C01Q O00E 176.7(4) . . . . ?
C01H C01R C021 C00Y 0.5(8) . . . . ?
C01I P1 C00Q C00Y -86.9(4) . . . . ?
C01I P1 C00Q C017 91.9(4) . . . . ?
C01I P1 C010 C00N 1.7(3) . . . . ?
C01I P1 C010 C01C -171.4(5) . . . . ?
C01I C00T C01B O00B 175.3(4) . . . . ?
C01I C00T C01B C019 -1.2(6) . . . . ?
C01J O00P C035 C023 166.8(5) . . . . ?
C01M O00D C02C C01S -89.2(5) . . . . ?
C01M O00D C02C C025 94.1(5) . . . . ?
C01M C02H C02T C02V 179.3(7) . . . . ?
C01N S009 C01X C026 -5.3(3) . . . . ?
C01N S009 C01X C029 164.4(5) . . . . ?
C01N C015 C026 C01D -164.9(4) . . . . ?
C01N C015 C026 C01X -2.2(6) . . . . ?
C01N C01J C022 O00J -179.8(4) . . . . ?
C01N C01J C022 C01V -2.0(7) . . . . ?
C01O C01U C02S C02P 0.6(8) . . . . ?
C01P S006 C00S C014 -162.9(5) . . . . ?
C01P S006 C00S C01D 3.9(3) . . . . ?
C01P C01F C01Z C013 -161.8(4) . . . . ?
C01P C01F C01Z C01S 4.3(7) . . . . ?
C01P C025 C02C O00D 178.7(4) . . . . ?
C01P C025 C02C C01S 2.0(7) . . . . ?
C01Q O00E C00W C00X -177.6(3) . . . . ?
C01Q O00E C00W C011 4.4(6) . . . . ?
C01Q C012 C01G C02G 64.9(6) . . . . ?
C01S P007 C01U C01O 138.0(4) . . . . ?
C01S P007 C01U C02S -42.4(4) . . . . ?
C01S P007 C01V C013 -8.1(3) . . . . ?
C01S P007 C01V C022 166.5(5) . . . . ?
C01U P007 C01S C01Z 120.5(3) . . . . ?
C01U P007 C01S C02C -52.6(6) . . . . ?
C01U P007 C01V C013 -116.7(3) . . . . ?
C01U P007 C01V C022 57.8(6) . . . . ?
C01U C01O C02Y C02R -0.5(8) . . . . ?
C01V P007 C01S C01Z 8.8(4) . . . . ?
C01V P007 C01S C02C -164.4(5) . . . . ?
C01V P007 C01U C01O -122.0(4) . . . . ?
C01V P007 C01U C02S 57.5(4) . . . . ?
C01V C013 C015 C01N -3.3(7) . . . . ?
C01V C013 C015 C026 -167.4(4) . . . . ?
C01V C013 C01Z C01F 167.9(4) . . . . ?
C01V C013 C01Z C01S 1.1(6) . . . . ?
C01W C024 C02M O00L -175.8(4) . . . . ?
C01X S009 C01N C015 4.1(3) . . . . ?
C01X S009 C01N C01J -168.1(5) . . . . ?
C01Y C01W C024 C02M -66.3(6) . . . . ?
C01Z C013 C015 C01N 164.2(4) . . . . ?
C01Z C013 C015 C026 0.1(7) . . . . ?
C01Z C013 C01V P007 5.6(5) . . . . ?
C01Z C013 C01V C022 -170.5(4) . . . . ?
C01Z C01F C01P S006 166.0(4) . . . . ?
C01Z C01F C01P C025 -6.1(7) . . . . ?
C01Z C01S C02C O00D 179.5(4) . . . . ?
C01Z C01S C02C C025 -3.9(7) . . . . ?
C022 O00J C02B C02D -171.6(5) . . . . ?
C022 C01J C01N S009 167.7(4) . . . . ?
C022 C01J C01N C015 -4.1(7) . . . . ?
C025 O00I C02J C036 139.6(9) . . . . ?
C025 O00I C02J C3 96.0(7) . . . . ?
C026 C015 C01N S009 -2.0(5) . . . . ?
C026 C015 C01N C01J 171.7(4) . . . . ?
C026 C01D C01F C01P 163.3(4) . . . . ?
C026 C01D C01F C01Z 0.6(7) . . . . ?
C026 C01X C029 O00H -179.3(4) . . . . ?
C026 C01X C029 C014 3.5(6) . . . . ?
C027 O00G C016 C00U -9.9(7) . . . . ?
C027 O00G C016 C01C 171.0(4) . . . . ?
C027 C02I C02Q C02X 55.3(9) . . . . ?
C029 O00H C030 C1 175.0(6) . . . . ?
C029 C01X C026 C015 -166.5(4) . . . . ?
C029 C01X C026 C01D -4.0(6) . . . . ?
C02B O00J C022 C01J 163.2(5) . . . . ?
C02B O00J C022 C01V -14.5(8) . . . . ?
C02B C02D C02W C031 -176.1(7) . . . . ?
C02C O00D C01M C02H 178.6(4) . . . . ?
C02C C01S C01Z C013 167.3(4) . . . . ?
C02C C01S C01Z C01F 0.8(7) . . . . ?
C02E O00C C00T C01B 85.1(5) . . . . ?
C02E O00C C00T C01I -94.8(5) . . . . ?
C02E C02N C034 C037 -179.8(6) . . . . ?
C02F O00K C014 C00S -15.8(7) . . . . ?
C02F O00K C014 C029 169.7(4) . . . . ?
C02J O00I C025 C01P -112.9(5) . . . . ?
C02J O00I C025 C02C 67.0(6) . . . . ?
C02M O00L C01C C010 -5.9(7) . . . . ?
C02M O00L C01C C016 174.7(4) . . . . ?
C02P C02R C02Y C01O 0.8(8) . . . . ?
C02R C02P C02S C01U -0.3(9) . . . . ?
C02S C02P C02R C02Y -0.4(9) . . . . ?
C02U C01L C02L C02F 179.8(6) . . . . ?
C02Y C01O C01U P007 179.4(4) . . . . ?
C02Y C01O C01U C02S -0.2(7) . . . . ?
C030 O00H C029 C014 89.6(6) . . . . ?
C030 O00H C029 C01X -87.7(6) . . . . ?
C030 C1 C2 C4 -174.6(10) . . . . ?
C032 C023 C035 O00P 60.1(10) . . . . ?
C033 C01T C036 C02J -129.6(17) . . . . ?
C033 C01T C3 C02J -179.1(12) . . . . ?
C035 O00P C01J C01N -102.5(7) . . . . ?
C035 O00P C01J C022 86.6(7) . . . . ?
C035 C023 C032 C038 58.9(10) . . . . ?
C036 C01T C3 C02J 49.9(11) . . . . ?
C036 C02J C3 C01T -50.0(11) . . . . ?
C3 C01T C036 C02J -45.0(11) . . . . ?
C3 C02J C036 C01T 45.2(11) . . . . ?
C7 C01T C036 C02J -178.2(16) . . . . ?
C7 C01T C3 C02J 124(2) . . . . ?
