#------------------------------------------------------------------------------
#$Date: 2022-04-03 23:12:28 +0300 (Sun, 03 Apr 2022) $
#$Revision: 274261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/94/4519404.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_4519404
loop_
_publ_author_name
'Abe, Ryota'
'Tsuchido, Yoshitaka'
'Ide, Tomohito'
'Koizumi, Take-Aki'
'Osakada, Kohtaro'
_publ_section_title
;
 Digold(I) Thianthrenyl Complexes. Effect of Diphosphine Ligands on
 Molecular Structures in the Solid State and in Solution.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              9594
_journal_page_last               9601
_journal_paper_doi               10.1021/acsomega.1c06938
_journal_volume                  7
_journal_year                    2022
_chemical_formula_moiety         '2(C52 H42 Au2 P2 S4), C2 H2 Cl4, C2 H Cl4'
_chemical_formula_sum            'C108 H87 Au4 Cl8 P4 S8'
_chemical_formula_weight         2836.60
_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             2022-01-27
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha                91.5820(10)
_cell_angle_beta                 108.5520(10)
_cell_angle_gamma                96.7650(10)
_cell_formula_units_Z            2
_cell_length_a                   16.0501(2)
_cell_length_b                   17.0934(2)
_cell_length_c                   20.7010(3)
_cell_measurement_reflns_used    31770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8100
_cell_measurement_theta_min      3.3180
_cell_volume                     5333.93(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -42.00  25.00   0.50    1.15    --   55.45 -15.00  30.00  134
  2  ω      0.00  50.00   0.50    1.15    --   55.45 -45.00  90.00  100
  3  ω     31.00  81.00   0.50    0.29    --    0.00  19.00 150.00  100
  4  ω     83.00 138.00   0.50    1.15    --   55.45 125.00   0.00  110
  5  ω    103.00 129.00   0.50    1.15    --   55.45 125.00  60.00   52
  6  ω     78.00 103.00   0.50    1.15    --   55.45 143.00  20.00   50
  7  ω    102.00 135.00   0.50    1.15    --   55.45 125.00 -30.00   66
  8  ω    109.00 138.00   0.50    1.15    --   55.45 125.00 -90.00   58
  9  ω    107.00 133.00   0.50    1.15    --   55.45 127.00-148.00   52
 10  ω    118.00 144.00   0.50    1.15    --  110.90 127.00-148.00   52
 11  ω    115.00 141.00   0.50    1.15    --  110.90 111.00-180.00   52
 12  ω     87.00 134.00   0.50    1.15    --   55.45  61.00-120.00   94
 13  ω     79.00 137.00   0.50    1.15    --   55.45 125.00-120.00  116
 14  ω     88.00 113.00   0.50    1.15    --  110.90 111.00-180.00   50
 15  ω     76.00 124.00   0.50    1.15    --  110.90  50.00   0.00   96
 16  ω    137.00 163.00   0.50    1.15    --  110.90  50.00   0.00   52
 17  ω     95.00 120.00   0.50    1.15    --  110.90 143.00  20.00   50
 18  ω     79.00 137.00   0.50    1.15    --   55.45 125.00  90.00  116
 19  ω     88.00 138.00   0.50    1.15    --   55.45 125.00 150.00  100
 20  ω    107.00 134.00   0.50    1.15    --  110.90  77.00 150.00   54
 21  ω     73.00 100.00   0.50    1.15    --  110.90  77.00 150.00   54
 22  ω     28.00  59.00   0.50    1.15    --  110.90 -50.00  90.00   62
 23  ω     77.00 103.00   0.50    1.15    --  110.90 -91.00 120.00   52
 24  ω     72.00 108.00   0.50    1.15    --  110.90-111.00  90.00   72
 25  ω     69.00  96.00   0.50    1.15    --  110.90-127.00 135.00   54
 26  ω     62.00 114.00   0.50    1.15    --   55.45-127.00 135.00  104
 27  ω     55.00  87.00   0.50    1.15    --  110.90-111.00  30.00   64
 28  ω     63.00 122.00   0.50    1.15    --  110.90-143.00 -34.00  118
 29  ω     40.00 126.00   0.50    1.15    --   55.45-143.00 -34.00  172
 30  ω     62.00 108.00   0.50    1.15    --  110.90-111.00-180.00   92
 31  ω     38.00  64.00   0.50    1.15    --  110.90-111.00 -60.00   52
 32  ω     36.00  95.00   0.50    1.15    --  110.90 -77.00-120.00  118
 33  ω     25.00  74.00   0.50    1.15    --  110.90 -63.00 -30.00   98
 34  ω     30.00  59.00   0.50    1.15    --  110.90 -50.00   0.00   58
 35  ω     24.00 108.00   0.50    1.15    --  110.90 -77.00  60.00  168
 36  ω     32.00  67.00   0.50    1.15    --  110.90-111.00  90.00   70
 37  ω     26.00  51.00   0.50    1.15    --  110.90 -50.00 150.00   50
 38  ω     26.00  57.00   0.50    1.15    --  110.90 -50.00 120.00   62
 39  ω     15.00  73.00   0.50    1.15    --  110.90 -91.00 120.00  116
 40  ω     18.00  82.00   0.50    1.15    --   55.45-125.00  90.00  128
 41  ω     31.00  56.00   0.50    0.29    --    0.00-143.00 -34.00   50
 42  ω    -31.00  60.00   0.50    1.15    --   55.45 -61.00 -60.00  182
 43  ω     23.00 107.00   0.50    1.15    --  110.90-111.00   0.00  168
 44  ω     27.00  58.00   0.50    1.15    --  110.90 -50.00 -90.00   62
 45  ω     30.00  57.00   0.50    1.15    --  110.90 -50.00-150.00   54
 46  ω     28.00 104.00   0.50    1.15    --  110.90 -91.00-180.00  152
 47  ω     27.00  76.00   0.50    1.15    --  110.90 -63.00-180.00   98
 48  ω     26.00  59.00   0.50    1.15    --  110.90 -50.00-180.00   66
 49  ω     10.00 173.00   0.50    1.15    --  110.90  12.00-180.00  326
 50  ω     23.00  48.00   0.50    0.29    --    0.00-127.00 135.00   50
 51  ω    -42.00  13.00   0.50    1.15    --   55.45 -15.00 150.00  110
 52  ω    -17.00  23.00   0.50    0.29    --    0.00  19.00 150.00   80
 53  ω    -31.00  23.00   0.50    1.15    --   55.45 -15.00  90.00  108
 54  ω     14.00 106.00   0.50    1.15    --  110.90 -91.00  30.00  184
 55  ω     14.00 106.00   0.50    1.15    --  110.90 -91.00 -60.00  184
 56  ω     10.00 163.00   0.50    1.15    --  110.90   0.00 150.00  306
 57  ω     17.00  45.00   0.50    1.15    --   55.45  61.00-120.00   56
 58  ω     -7.00  20.00   0.50    1.15    --   55.45 -15.00 -60.00   54
 59  ω    -35.00  15.00   0.50    1.15    --   55.45 -15.00-180.00  100
 60  ω    -20.00  54.00   0.50    1.15    --  -28.75  25.00-120.00  148
 61  ω    -50.00 -24.00   0.50    0.29    --    0.00 127.00-148.00   52
 62  ω    -83.00 -58.00   0.50    1.15    --  -28.75 127.00-148.00   50
 63  ω   -103.00 -78.00   0.50    1.15    --  -28.75 143.00  20.00   50
 64  ω   -114.00 -81.00   0.50    1.15    --  -28.75 -91.00 -60.00   66
 65  ω   -106.00 -81.00   0.50    1.15    --  -28.75-143.00 -34.00   50
 66  ω   -121.00 -94.00   0.50    1.15    --  -28.75 -91.00  90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0430150000
_diffrn_orient_matrix_UB_12      0.0000844000
_diffrn_orient_matrix_UB_13      -0.0779738000
_diffrn_orient_matrix_UB_21      -0.0376372000
_diffrn_orient_matrix_UB_22      0.0767639000
_diffrn_orient_matrix_UB_23      0.0094924000
_diffrn_orient_matrix_UB_31      0.0846761000
_diffrn_orient_matrix_UB_32      0.0488253000
_diffrn_orient_matrix_UB_33      -0.0046515000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55896
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.064
_diffrn_reflns_theta_min         3.331
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_exptl_absorpt_coefficient_mu    14.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             2750
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.653
_refine_diff_density_min         -6.331
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         20232
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1259P)²+53.1503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.1961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17880
_reflns_number_total             20232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c06938_si_006.cif
_cod_data_source_block           190416_abe_au2ta2dppb_3
_cod_database_code               4519404
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         AuPSClC50H30
_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.
;
_shelx_estimated_absorpt_t_max   0.301
_shelx_estimated_absorpt_t_min   0.028
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C105-C106
 1.6 with sigma of 0.02
 C108-Cl6
 1.7 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C106 \\sim Cl1 \\sim Cl3 \\sim C105 \\sim Cl4 \\sim Cl2: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C20 \\sim C21 \\sim C23 \\sim C22 \\sim C24 \\sim C19 \\sim S3 \\sim S4: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Cl6 \\sim C108 \\sim Cl7 \\sim C107 \\sim Cl5 \\sim Cl8: within 2A with sigma
of 0.0001 and sigma for terminal atoms of 0.0002 within 2A
Uanis(S4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S4) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C77, C78, C80, C81, C82, C79
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20, C19, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55, C56
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 S6, C59
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 S4, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 Cl8, C107, Cl5, C108, Cl6, Cl7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5.a Ternary CH refined with riding coordinates:
 C106(H106), C105(H105), C107(H107)
5.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C49(H49A,H49B), C103(H10A,H10B), C52(H52A,H52B), C104(H10C,
 H10D), C51(H51A,H51B), C101(H10E,H10F), C102(H10G,H10H)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C96(H96), C3(H3), C66(H66), C36(H36), C30(H30), C32(H32), C97(H97),
 C33(H33), C4(H4), C100(H100), C98(H98), C94(H94), C48(H48), C99(H99), C34(H34),
  C26(H26), C29(H29), C93(H93), C44(H44), C47(H47), C42(H42), C35(H35),
 C90(H90), C14(H14), C45(H45), C88(H88), C67(H67), C11(H11), C10(H10), C85(H85),
  C12(H12), C91(H91), C15(H15), C92(H92), C46(H46), C38(H38), C40(H40),
 C68(H68), C28(H28), C86(H86), C27(H27), C9(H9), C41(H41), C87(H87), C76(H76),
 C16(H16), C75(H75), C39(H39), C84(H84), C73(H73), C78(H78), C79(H79), C80(H80),
  C81(H81), C82(H82), C74(H74), C64(H64), C24(H24), C21(H21), C61(H61),
 C63(H63), C56(H56), C62(H62), C58(H58), C57(H57), C23(H23), C22(H22)
5.d Fitted hexagon refined as free rotating group:
 C77(C78,C79,C80,C81,C82)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.961
_oxdiff_exptl_absorpt_empirical_full_min 0.372
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
Au4 Au 0.22746(2) 0.04923(2) 0.42478(2) 0.02365(10) Uani 1 1 d . . . . .
Au1 Au 0.32864(2) 0.20351(2) 0.50602(2) 0.02441(11) Uani 1 1 d . . . . .
Au2 Au -0.00648(3) 0.30220(2) 0.33792(2) 0.03034(11) Uani 1 1 d . . . . .
Au3 Au 0.90690(4) 0.75364(3) 1.05052(3) 0.05993(17) Uani 1 1 d . . . . .
P4 P 0.22286(13) -0.00538(12) 0.52372(11) 0.0229(4) Uani 1 1 d . . . . .
P1 P 0.46867(13) 0.19809(11) 0.50209(12) 0.0246(4) Uani 1 1 d . . . . .
P2 P 0.08060(15) 0.42059(13) 0.37848(12) 0.0279(4) Uani 1 1 d . . . . .
S2 S 0.16328(16) 0.38003(13) 0.65789(13) 0.0340(5) Uani 1 1 d . . . . .
S1 S 0.33234(15) 0.32220(14) 0.63064(13) 0.0351(5) Uani 1 1 d . . . . .
S7 S 0.28908(16) -0.04606(15) 0.30825(13) 0.0362(5) Uani 1 1 d . . . . .
S3 S -0.22237(18) 0.27928(17) 0.26284(14) 0.0445(6) Uani 1 1 d . U . . .
S8 S 0.2594(3) 0.0059(2) 0.15587(16) 0.0592(8) Uani 1 1 d . . . . .
P3 P 0.9083(2) 0.8771(2) 1.09637(15) 0.0524(8) Uani 1 1 d . . . . .
S4 S -0.3459(2) 0.1069(2) 0.22910(18) 0.0609(8) Uani 1 1 d . U . . .
Cl2 Cl 1.0239(3) 1.3485(2) 1.16779(19) 0.0726(9) Uani 1 1 d . U . . .
S5 S 0.7827(3) 0.6753(2) 0.89336(19) 0.0704(10) Uani 1 1 d . . . . .
Cl4 Cl 0.9902(3) 1.2078(3) 1.0641(2) 0.0785(10) Uani 1 1 d . U . . .
S6 S 0.7684(4) 0.4955(3) 0.8435(2) 0.0848(13) Uani 1 1 d . . . . .
Cl1 Cl 0.8360(5) 1.3151(4) 1.0653(4) 0.136(2) Uani 1 1 d . U . . .
Cl3 Cl 0.8333(7) 1.1417(4) 1.1041(4) 0.172(4) Uani 1 1 d . U . . .
C2 C 0.1273(6) 0.2010(5) 0.4820(5) 0.0299(19) Uani 1 1 d . . . . .
H2 H 0.118300 0.163540 0.446238 0.036 Uiso 1 1 calc R U . . .
C96 C 0.1921(6) -0.1598(5) 0.5626(5) 0.0274(18) Uani 1 1 d . . . . .
H96 H 0.185037 -0.135958 0.601072 0.033 Uiso 1 1 calc R U . . .
C50 C 0.4750(5) 0.0349(4) 0.4879(4) 0.0227(16) Uani 1 1 d . . . . .
H50A H 0.470970 0.042345 0.440737 0.027 Uiso 1 1 calc R U . . .
H50B H 0.415228 0.023654 0.489804 0.027 Uiso 1 1 calc R U . . .
C31 C 0.4830(6) 0.2125(5) 0.4206(5) 0.0259(17) Uani 1 1 d . . . . .
C6 C 0.2239(6) 0.2851(5) 0.5771(5) 0.0272(17) Uani 1 1 d . . . . .
C49 C 0.5212(5) 0.1103(5) 0.5317(5) 0.0270(18) Uani 1 1 d . . . . .
H49A H 0.582273 0.119006 0.532211 0.032 Uiso 1 1 calc R U . . .
H49B H 0.522000 0.103406 0.578217 0.032 Uiso 1 1 calc R U . . .
C1 C 0.2142(6) 0.2305(5) 0.5217(5) 0.0282(18) Uani 1 1 d . . . . .
C3 C 0.0542(6) 0.2257(5) 0.4942(5) 0.0294(18) Uani 1 1 d . . . . .
H3 H -0.002561 0.205282 0.466321 0.035 Uiso 1 1 calc R U . . .
C66 C 0.1833(7) 0.1561(6) 0.3073(5) 0.037(2) Uani 1 1 d . . . . .
H66 H 0.170542 0.189386 0.338205 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5451(6) 0.2743(5) 0.5627(5) 0.0284(18) Uani 1 1 d . . . . .
C65 C 0.2143(6) 0.0860(5) 0.3278(5) 0.0286(18) Uani 1 1 d . . . . .
C95 C 0.2116(5) -0.1126(5) 0.5135(5) 0.0249(17) Uani 1 1 d . . . . .
C103 C 0.1266(6) 0.0151(5) 0.5468(5) 0.0268(17) Uani 1 1 d . . . . .
H10A H 0.126059 -0.012391 0.587114 0.032 Uiso 1 1 calc R U . . .
H10B H 0.132204 0.071219 0.558490 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4085(7) 0.2192(6) 0.3631(6) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.353257 0.219590 0.368620 0.045 Uiso 1 1 calc R U . . .
C30 C 0.5889(7) 0.3397(5) 0.5437(5) 0.034(2) Uani 1 1 d . . . . .
H30 H 0.578578 0.347523 0.497704 0.040 Uiso 1 1 calc R U . . .
C52 C 0.0843(6) 0.4608(5) 0.4624(5) 0.0306(19) Uani 1 1 d . . . . .
H52A H 0.104941 0.422716 0.495756 0.037 Uiso 1 1 calc R U . . .
H52B H 0.127073 0.508268 0.475260 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1507(6) 0.3102(5) 0.5895(5) 0.0279(18) Uani 1 1 d . . . . .
C104 C 0.0386(5) -0.0098(5) 0.4903(5) 0.0252(17) Uani 1 1 d . . . . .
H10C H 0.039455 0.016483 0.449514 0.030 Uiso 1 1 calc R U . . .
H10D H 0.031769 -0.066249 0.479573 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5655(6) 0.2138(5) 0.4100(5) 0.0276(18) Uani 1 1 d . . . . .
H32 H 0.615877 0.210446 0.447173 0.033 Uiso 1 1 calc R U . . .
C43 C 0.1958(6) 0.4159(5) 0.3856(5) 0.0267(17) Uani 1 1 d . . . . .
C97 C 0.1832(6) -0.2417(5) 0.5545(5) 0.0307(19) Uani 1 1 d . . . . .
H97 H 0.169359 -0.272550 0.586884 0.037 Uiso 1 1 calc R U . . .
C37 C 0.0461(6) 0.5007(6) 0.3230(5) 0.0312(19) Uani 1 1 d . . . . .
C33 C 0.5734(7) 0.2197(5) 0.3472(6) 0.036(2) Uani 1 1 d . . . . .
H33 H 0.628630 0.219862 0.341567 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0653(5) 0.2801(5) 0.5472(5) 0.0289(19) Uani 1 1 d . . . . .
H4 H 0.016088 0.296918 0.555055 0.035 Uiso 1 1 calc R U . . .
C100 C 0.2236(5) -0.1487(5) 0.4569(5) 0.0251(17) Uani 1 1 d . . . . .
H100 H 0.235677 -0.118385 0.423518 0.030 Uiso 1 1 calc R U . . .
C89 C 0.3168(6) 0.0223(5) 0.6013(5) 0.0274(17) Uani 1 1 d . . . . .
C98 C 0.1953(6) -0.2770(5) 0.4973(5) 0.033(2) Uani 1 1 d . . . . .
H98 H 0.188493 -0.331747 0.491120 0.039 Uiso 1 1 calc R U . . .
C94 C 0.3877(6) -0.0222(6) 0.6181(5) 0.034(2) Uani 1 1 d . . . . .
H94 H 0.384676 -0.067718 0.591389 0.041 Uiso 1 1 calc R U . . .
C48 C 0.2604(6) 0.4092(5) 0.4492(5) 0.034(2) Uani 1 1 d . . . . .
H48 H 0.244680 0.410406 0.488700 0.040 Uiso 1 1 calc R U . . .
C51 C -0.0045(6) 0.4807(5) 0.4652(5) 0.0317(19) Uani 1 1 d . . . . .
H51A H -0.046431 0.432730 0.456023 0.038 Uiso 1 1 calc R U . . .
H51B H -0.027459 0.516205 0.430007 0.038 Uiso 1 1 calc R U . . .
C99 C 0.2172(6) -0.2317(5) 0.4501(5) 0.0305(19) Uani 1 1 d . . . . .
H99 H 0.227991 -0.255833 0.413290 0.037 Uiso 1 1 calc R U . . .
C34 C 0.4989(7) 0.2257(6) 0.2905(6) 0.040(2) Uani 1 1 d . . . . .
H34 H 0.504713 0.230145 0.247399 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5602(7) 0.2669(5) 0.6324(5) 0.037(2) Uani 1 1 d . . . . .
H26 H 0.528954 0.224991 0.646186 0.044 Uiso 1 1 calc R U . . .
C69 C 0.2255(8) 0.0619(6) 0.2145(6) 0.042(2) Uani 1 1 d . . . . .
C13 C -0.0839(7) 0.1950(5) 0.3015(5) 0.033(2) Uani 1 1 d . . . . .
C29 C 0.6485(7) 0.3939(6) 0.5933(6) 0.041(2) Uani 1 1 d . . . . .
H29 H 0.677944 0.437322 0.579735 0.049 Uiso 1 1 calc R U . . .
C93 C 0.4618(7) 0.0008(7) 0.6741(6) 0.046(3) Uani 1 1 d . . . . .
H93 H 0.508356 -0.029356 0.684804 0.055 Uiso 1 1 calc R U . . .
C44 C 0.2199(7) 0.4120(6) 0.3266(6) 0.041(2) Uani 1 1 d . . . . .
H44 H 0.177900 0.415711 0.284223 0.050 Uiso 1 1 calc R U . . .
C47 C 0.3474(7) 0.4010(6) 0.4539(6) 0.043(2) Uani 1 1 d . . . . .
H47 H 0.389490 0.397043 0.496258 0.052 Uiso 1 1 calc R U . . .
C70 C 0.2388(6) 0.0401(6) 0.2810(5) 0.036(2) Uani 1 1 d . . . . .
C42 C 0.0912(7) 0.5757(6) 0.3388(6) 0.041(2) Uani 1 1 d . . . . .
H42 H 0.141708 0.585974 0.377024 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2497(6) 0.4492(6) 0.6495(5) 0.0317(19) Uani 1 1 d . . . . .
C35 C 0.4161(7) 0.2250(7) 0.2987(6) 0.045(2) Uani 1 1 d . . . . .
H35 H 0.366222 0.228413 0.261206 0.054 Uiso 1 1 calc R U . . .
C90 C 0.3233(7) 0.0887(6) 0.6440(5) 0.038(2) Uani 1 1 d . . . . .
H90 H 0.275577 0.117384 0.635583 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0484(8) 0.1243(6) 0.3101(5) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.012829 0.126019 0.328329 0.050 Uiso 1 1 calc R U . . .
C83 C 0.9338(8) 0.8761(7) 1.1882(5) 0.045(3) Uani 1 1 d . . . . .
C18 C -0.1762(7) 0.1910(6) 0.2725(5) 0.038(2) Uani 1 1 d . . . . .
C45 C 0.3052(8) 0.4028(7) 0.3309(6) 0.046(3) Uani 1 1 d . . . . .
H45 H 0.320221 0.399216 0.291173 0.055 Uiso 1 1 calc R U . . .
C71 C 0.2384(8) -0.1138(7) 0.2372(6) 0.044(2) Uani 1 1 d . . . . .
C88 C 1.0188(9) 0.9063(7) 1.2338(6) 0.049(3) Uani 1 1 d . . . . .
H88 H 1.059733 0.935111 1.217461 0.059 Uiso 1 1 calc R U . . .
C67 C 0.1707(8) 0.1780(6) 0.2406(6) 0.046(3) Uani 1 1 d . . . . .
H67 H 0.148450 0.224977 0.227321 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3848(7) 0.5598(6) 0.6382(6) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.430403 0.596811 0.634989 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2439(7) 0.5294(6) 0.6551(5) 0.037(2) Uani 1 1 d . . . . .
H10 H 0.194447 0.546444 0.662417 0.044 Uiso 1 1 calc R U . . .
C85 C 0.8952(11) 0.8203(7) 1.2823(7) 0.063(4) Uani 1 1 d . . . . .
H85 H 0.854437 0.791849 1.299108 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3910(7) 0.4801(6) 0.6310(6) 0.042(2) Uani 1 1 d . . . . .
H12 H 0.439542 0.463799 0.621774 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3234(6) 0.4241(6) 0.6379(5) 0.033(2) Uani 1 1 d . . . . .
C91 C 0.3968(9) 0.1123(7) 0.6972(6) 0.049(3) Uani 1 1 d . . . . .
H91 H 0.400528 0.158704 0.723049 0.059 Uiso 1 1 calc R U . . .
C15 C -0.1004(9) 0.0511(7) 0.2925(6) 0.051(3) Uani 1 1 d . . . . .
H15 H -0.074705 0.004718 0.299567 0.061 Uiso 1 1 calc R U . . .
C92 C 0.4676(8) 0.0682(7) 0.7142(6) 0.050(3) Uani 1 1 d . . . . .
H92 H 0.517702 0.083896 0.751904 0.060 Uiso 1 1 calc R U . . .
C101 C 0.9863(8) 0.9574(7) 1.0828(6) 0.045(3) Uani 1 1 d . . . . .
H10E H 0.984767 1.005255 1.108508 0.054 Uiso 1 1 calc R U . . .
H10F H 1.046057 0.943648 1.099214 0.054 Uiso 1 1 calc R U . . .
C46 C 0.3708(8) 0.3986(6) 0.3950(6) 0.044(2) Uani 1 1 d . . . . .
H46 H 0.428955 0.394353 0.397520 0.053 Uiso 1 1 calc R U . . .
C38 C -0.0307(7) 0.4857(6) 0.2662(6) 0.040(2) Uani 1 1 d . . . . .
H38 H -0.062445 0.435340 0.255769 0.048 Uiso 1 1 calc R U . . .
C40 C 0.0613(8) 0.6367(6) 0.2974(6) 0.045(2) Uani 1 1 d . . . . .
H40 H 0.091670 0.687630 0.308094 0.054 Uiso 1 1 calc R U . . .
C68 C 0.1910(8) 0.1308(7) 0.1944(6) 0.050(3) Uani 1 1 d . . . . .
H68 H 0.181372 0.145214 0.149916 0.060 Uiso 1 1 calc R U . . .
C28 C 0.6644(7) 0.3848(6) 0.6610(6) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.704421 0.421333 0.693570 0.051 Uiso 1 1 calc R U . . .
C86 C 0.9800(10) 0.8503(6) 1.3260(6) 0.053(3) Uani 1 1 d . . . . .
H86 H 0.995624 0.841218 1.372181 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6197(8) 0.3196(6) 0.6807(6) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.630385 0.312025 0.726831 0.056 Uiso 1 1 calc R U . . .
C17 C -0.2294(8) 0.1166(7) 0.2553(6) 0.047(3) Uani 1 1 d . . . . .
C102 C 0.9618(8) 0.9723(7) 1.0060(6) 0.048(3) Uani 1 1 d . . . . .
H10G H 0.907570 0.996431 0.991647 0.058 Uiso 1 1 calc R U . . .
H10H H 0.951794 0.922602 0.979253 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3132(7) 0.5848(6) 0.6497(7) 0.046(3) Uani 1 1 d . . . . .
H9 H 0.309923 0.638553 0.654072 0.055 Uiso 1 1 calc R U . . .
C41 C -0.0134(8) 0.6209(7) 0.2409(6) 0.045(2) Uani 1 1 d . . . . .
H41 H -0.033015 0.661128 0.212882 0.054 Uiso 1 1 calc R U . . .
C87 C 1.0411(9) 0.8934(7) 1.3016(6) 0.051(3) Uani 1 1 d . . . . .
H87 H 1.096985 0.913431 1.331310 0.061 Uiso 1 1 calc R U . . .
C76 C 0.2120(9) -0.1940(7) 0.2459(7) 0.051(3) Uani 1 1 d . . . . .
H76 H 0.220698 -0.209865 0.289938 0.062 Uiso 1 1 calc R U . . .
C72 C 0.2245(9) -0.0921(8) 0.1705(6) 0.051(3) Uani 1 1 d . . . . .
C16 C -0.1915(11) 0.0487(7) 0.2643(6) 0.060(4) Uani 1 1 d . . . . .
H16 H -0.227152 0.000193 0.251420 0.072 Uiso 1 1 calc R U . . .
C75 C 0.1738(11) -0.2494(8) 0.1911(7) 0.063(4) Uani 1 1 d . . . . .
H75 H 0.159542 -0.302009 0.198336 0.075 Uiso 1 1 calc R U . . .
C39 C -0.0588(8) 0.5466(7) 0.2257(6) 0.047(3) Uani 1 1 d . . . . .
H39 H -0.109421 0.536762 0.187493 0.056 Uiso 1 1 calc R U . . .
C84 C 0.8732(9) 0.8337(8) 1.2137(6) 0.056(3) Uani 1 1 d . . . . .
H84 H 0.816984 0.814158 1.184206 0.068 Uiso 1 1 calc R U . . .
C73 C 0.1789(11) -0.1477(8) 0.1138(7) 0.063(4) Uani 1 1 d . . . . .
H73 H 0.164019 -0.130953 0.069686 0.076 Uiso 1 1 calc R U . . .
C19 C -0.3133(9) 0.2583(9) 0.1877(7) 0.0619(19) Uani 1 1 d . U . . .
C77 C 0.7994(5) 0.9078(6) 1.0649(5) 0.064(3) Uani 1 1 d G . . . .
C78 C 0.7473(7) 0.8838(6) 0.9981(5) 0.081(4) Uani 1 1 d G . . . .
H78 H 0.766965 0.849671 0.972071 0.097 Uiso 1 1 calc R U . . .
C79 C 0.6659(6) 0.9109(8) 0.9703(4) 0.091(4) Uani 1 1 d G . . . .
H79 H 0.631060 0.894839 0.925573 0.109 Uiso 1 1 calc R U . . .
C80 C 0.6366(6) 0.9619(8) 1.0092(6) 0.106(5) Uani 1 1 d G . . . .
H80 H 0.582112 0.980011 0.990589 0.128 Uiso 1 1 calc R U . . .
C81 C 0.6887(7) 0.9859(7) 1.0760(6) 0.096(5) Uani 1 1 d G . . . .
H81 H 0.669068 1.020015 1.102105 0.115 Uiso 1 1 calc R U . . .
C82 C 0.7701(7) 0.9588(7) 1.1039(4) 0.089(4) Uani 1 1 d G . . . .
H82 H 0.804973 0.974848 1.148605 0.107 Uiso 1 1 calc R U . . .
C74 C 0.1568(11) -0.2247(9) 0.1235(7) 0.067(4) Uani 1 1 d . . . . .
H74 H 0.130731 -0.261079 0.086175 0.080 Uiso 1 1 calc R U . . .
C20 C -0.3657(10) 0.1758(10) 0.1767(8) 0.0661(19) Uani 1 1 d . U . . .
C64 C 0.5846(16) 0.4954(12) 0.8055(9) 0.094(6) Uani 1 1 d . . . . .
H64 H 0.579014 0.444244 0.786607 0.113 Uiso 1 1 calc R U . . .
C60 C 0.6759(12) 0.6185(10) 0.8575(7) 0.072(4) Uani 1 1 d . . . . .
C55 C 0.8333(11) 0.5279(9) 0.9283(8) 0.067(4) Uani 1 1 d . . . . .
C53 C 0.8974(11) 0.6389(9) 1.0168(8) 0.069(4) Uani 1 1 d . . . . .
C24 C -0.3337(11) 0.3165(11) 0.1452(8) 0.076(2) Uani 1 1 d . U . . .
H24 H -0.299254 0.365790 0.153683 0.091 Uiso 1 1 calc R U . . .
C59 C 0.6722(13) 0.5376(10) 0.8383(8) 0.076(4) Uani 1 1 d . . . . .
C21 C -0.4373(11) 0.1678(12) 0.1128(9) 0.079(3) Uani 1 1 d . U . . .
H21 H -0.470377 0.118390 0.098142 0.095 Uiso 1 1 calc R U . . .
C61 C 0.6002(12) 0.6509(12) 0.8517(9) 0.083(5) Uani 1 1 d . . . . .
H61 H 0.603917 0.702844 0.868201 0.099 Uiso 1 1 calc R U . . .
C63 C 0.5097(15) 0.5285(15) 0.8013(10) 0.098(6) Uani 1 1 d . . . . .
H63 H 0.454072 0.498523 0.785043 0.117 Uiso 1 1 calc R U . . .
C54 C 0.8428(12) 0.6109(8) 0.9509(7) 0.069(4) Uani 1 1 d . . . . .
C56 C 0.8744(14) 0.4780(11) 0.9723(11) 0.090(5) Uani 1 1 d . . . . .
H56 H 0.865394 0.424693 0.958162 0.108 Uiso 1 1 calc R U . . .
C62 C 0.5186(16) 0.6070(16) 0.8217(10) 0.106(7) Uani 1 1 d . . . . .
H62 H 0.467884 0.631262 0.814922 0.127 Uiso 1 1 calc R U . . .
C58 C 0.9421(13) 0.5872(10) 1.0572(9) 0.080(5) Uani 1 1 d . . . . .
H58 H 0.982901 0.606279 1.099272 0.096 Uiso 1 1 calc R U . . .
C57 C 0.9302(15) 0.5022(13) 1.0385(12) 0.098(6) Uani 1 1 d . . . . .
H57 H 0.957917 0.466792 1.068809 0.117 Uiso 1 1 calc R U . . .
C23 C -0.4125(12) 0.2984(12) 0.0851(10) 0.085(3) Uani 1 1 d . U . . .
H23 H -0.429911 0.337193 0.054917 0.102 Uiso 1 1 calc R U . . .
C22 C -0.4586(12) 0.2288(12) 0.0732(10) 0.086(3) Uani 1 1 d . U . . .
H22 H -0.509417 0.220306 0.035067 0.104 Uiso 1 1 calc R U . . .
C106 C 0.9211(18) 1.2866(14) 1.1426(14) 0.123(5) Uani 1 1 d D U . . .
H106 H 0.897392 1.283353 1.180767 0.147 Uiso 1 1 calc R U . . .
C105 C 0.9503(19) 1.2061(14) 1.1284(13) 0.122(5) Uani 1 1 d D U . . .
H105 H 0.992253 1.188892 1.169540 0.147 Uiso 1 1 calc R U . . .
Cl5 Cl -0.2631(6) 0.6267(6) 0.1640(5) 0.1728(11) Uani 1 1 d . U . . .
Cl6 Cl -0.2962(6) 0.4872(6) 0.0514(5) 0.1729(11) Uani 1 1 d D U . . .
Cl7 Cl -0.4562(6) 0.5614(8) 0.0604(9) 0.274(7) Uani 1 1 d . . . . .
C107 C -0.294(2) 0.630(2) 0.0752(19) 0.1729(11) Uani 1 1 d . U . . .
H107 H -0.237590 0.637309 0.065746 0.207 Uiso 1 1 calc R U . . .
C108 C -0.3590(19) 0.5591(16) 0.015(2) 0.1729(11) Uani 1 1 d D U . . .
Cl8 Cl -0.3413(6) 0.7226(6) 0.0511(5) 0.1729(11) Uani 1 1 d . U . . .
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'
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
P4 Au4 Au1 90.48(5) . . ?
C65 Au4 Au1 97.6(3) . . ?
C65 Au4 P4 171.1(2) . . ?
P1 Au1 Au4 101.81(5) . . ?
C1 Au1 Au4 90.3(2) . . ?
C1 Au1 P1 167.9(2) . . ?
C13 Au2 P2 179.4(3) . . ?
C53 Au3 P3 173.3(4) . . ?
C95 P4 Au4 110.5(3) . . ?
C95 P4 C103 104.7(4) . . ?
C95 P4 C89 105.2(4) . . ?
C103 P4 Au4 112.7(3) . . ?
C89 P4 Au4 118.2(3) . . ?
C89 P4 C103 104.6(4) . . ?
C31 P1 Au1 115.7(3) . . ?
C31 P1 C49 105.2(4) . . ?
C31 P1 C25 107.2(4) . . ?
C49 P1 Au1 118.1(3) . . ?
C25 P1 Au1 108.8(3) . . ?
C25 P1 C49 100.5(4) . . ?
C52 P2 Au2 117.0(3) . . ?
C52 P2 C37 103.2(4) . . ?
C43 P2 Au2 111.9(3) . . ?
C43 P2 C52 105.0(4) . . ?
C43 P2 C37 105.9(4) . . ?
C37 P2 Au2 112.9(3) . . ?
C8 S2 C5 100.4(4) . . ?
C6 S1 C7 100.8(4) . . ?
C71 S7 C70 102.3(5) . . ?
C18 S3 C19 102.9(6) . . ?
C72 S8 C69 102.2(5) . . ?
C83 P3 Au3 110.1(4) . . ?
C83 P3 C101 105.7(5) . . ?
C101 P3 Au3 117.7(4) . . ?
C77 P3 Au3 110.4(4) . . ?
C77 P3 C83 105.5(5) . . ?
C77 P3 C101 106.6(6) . . ?
C20 S4 C17 101.2(7) . . ?
C54 S5 C60 102.6(8) . . ?
C59 S6 C55 99.7(8) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C3 C2 C1 122.3(9) . . ?
C95 C96 H96 119.5 . . ?
C97 C96 H96 119.5 . . ?
C97 C96 C95 120.9(8) . . ?
C50 C50 H50A 109.4 2_656 . ?
C50 C50 H50B 109.4 2_656 . ?
H50A C50 H50B 108.0 . . ?
C49 C50 C50 111.3(9) . 2_656 ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C36 C31 P1 119.6(7) . . ?
C32 C31 P1 122.9(7) . . ?
C32 C31 C36 117.4(9) . . ?
C1 C6 S1 118.4(6) . . ?
C5 C6 S1 120.2(7) . . ?
C5 C6 C1 121.5(8) . . ?
P1 C49 H49A 108.8 . . ?
P1 C49 H49B 108.8 . . ?
C50 C49 P1 113.7(6) . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C2 C1 Au1 126.3(7) . . ?
C2 C1 C6 116.3(8) . . ?
C6 C1 Au1 117.3(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(9) . . ?
C4 C3 H3 119.9 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 120.9(10) . . ?
C67 C66 H66 119.5 . . ?
C30 C25 P1 123.8(8) . . ?
C30 C25 C26 117.7(9) . . ?
C26 C25 P1 118.5(6) . . ?
C66 C65 Au4 121.8(7) . . ?
C66 C65 C70 117.7(9) . . ?
C70 C65 Au4 120.4(7) . . ?
C96 C95 P4 121.1(7) . . ?
C100 C95 P4 119.9(7) . . ?
C100 C95 C96 119.0(8) . . ?
P4 C103 H10A 108.9 . . ?
P4 C103 H10B 108.9 . . ?
H10A C103 H10B 107.7 . . ?
C104 C103 P4 113.6(6) . . ?
C104 C103 H10A 108.9 . . ?
C104 C103 H10B 108.9 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(9) . . ?
C35 C36 H36 119.4 . . ?
C25 C30 H30 119.9 . . ?
C25 C30 C29 120.3(10) . . ?
C29 C30 H30 119.9 . . ?
P2 C52 H52A 108.8 . . ?
P2 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C51 C52 P2 113.9(7) . . ?
C51 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
C6 C5 S2 121.3(7) . . ?
C6 C5 C4 119.7(8) . . ?
C4 C5 S2 119.0(7) . . ?
C103 C104 H10C 109.1 . . ?
C103 C104 H10D 109.1 . . ?
C104 C104 C103 112.4(9) 2_556 . ?
C104 C104 H10C 109.1 2_556 . ?
C104 C104 H10D 109.1 2_556 . ?
H10C C104 H10D 107.9 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.5(9) . . ?
C33 C32 H32 119.2 . . ?
C48 C43 P2 121.4(7) . . ?
C44 C43 P2 119.6(8) . . ?
C44 C43 C48 118.7(9) . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119.2(8) . . ?
C98 C97 H97 120.4 . . ?
C42 C37 P2 121.0(8) . . ?
C42 C37 C38 119.8(10) . . ?
C38 C37 P2 119.0(7) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(9) . . ?
C34 C33 H33 119.8 . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C95 C100 H100 120.2 . . ?
C95 C100 C99 119.7(8) . . ?
C99 C100 H100 120.2 . . ?
C94 C89 P4 119.8(7) . . ?
C90 C89 P4 122.6(7) . . ?
C90 C89 C94 117.6(9) . . ?
C97 C98 H98 119.8 . . ?
C99 C98 C97 120.5(8) . . ?
C99 C98 H98 119.8 . . ?
C89 C94 H94 119.7 . . ?
C93 C94 C89 120.6(10) . . ?
C93 C94 H94 119.7 . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.2(10) . . ?
C47 C48 H48 119.4 . . ?
C52 C51 C51 111.3(10) . 2_566 ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
C51 C51 H51A 109.4 2_566 . ?
C51 C51 H51B 109.4 2_566 . ?
H51A C51 H51B 108.0 . . ?
C100 C99 H99 119.7 . . ?
C98 C99 C100 120.5(9) . . ?
C98 C99 H99 119.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(10) . . ?
C35 C34 H34 120.1 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.7(9) . . ?
C27 C26 H26 119.1 . . ?
C70 C69 S8 121.2(8) . . ?
C68 C69 S8 118.7(9) . . ?
C68 C69 C70 120.0(10) . . ?
C14 C13 Au2 121.8(8) . . ?
C14 C13 C18 117.6(9) . . ?
C18 C13 Au2 120.4(7) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.4(9) . . ?
C28 C29 H29 119.3 . . ?
C94 C93 H93 119.7 . . ?
C92 C93 C94 120.6(11) . . ?
C92 C93 H93 119.7 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(11) . . ?
C45 C44 H44 119.9 . . ?
C48 C47 H47 120.3 . . ?
C46 C47 C48 119.4(11) . . ?
C46 C47 H47 120.3 . . ?
C65 C70 S7 119.1(7) . . ?
C69 C70 S7 119.9(8) . . ?
C69 C70 C65 121.0(9) . . ?
C37 C42 H42 120.0 . . ?
C37 C42 C40 120.1(10) . . ?
C40 C42 H42 120.0 . . ?
C10 C8 S2 119.4(7) . . ?
C10 C8 C7 119.9(8) . . ?
C7 C8 S2 120.7(7) . . ?
C36 C35 C34 119.5(11) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C89 C90 H90 119.2 . . ?
C91 C90 C89 121.5(10) . . ?
C91 C90 H90 119.2 . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.8(11) . . ?
C15 C14 H14 118.6 . . ?
C88 C83 P3 121.7(8) . . ?
C84 C83 P3 118.6(9) . . ?
C84 C83 C88 118.9(10) . . ?
C13 C18 S3 118.3(7) . . ?
C13 C18 C17 119.8(10) . . ?
C17 C18 S3 121.8(9) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 120.9(10) . . ?
C46 C45 H45 119.5 . . ?
C76 C71 S7 120.7(9) . . ?
C72 C71 S7 122.0(9) . . ?
C72 C71 C76 117.3(11) . . ?
C83 C88 H88 119.7 . . ?
C87 C88 C83 120.6(11) . . ?
C87 C88 H88 119.7 . . ?
C66 C67 H67 119.7 . . ?
C68 C67 C66 120.6(10) . . ?
C68 C67 H67 119.7 . . ?
C12 C11 H11 119.4 . . ?
C9 C11 H11 119.4 . . ?
C9 C11 C12 121.1(9) . . ?
C8 C10 H10 120.2 . . ?
C8 C10 C9 119.6(9) . . ?
C9 C10 H10 120.2 . . ?
C86 C85 H85 120.6 . . ?
C84 C85 H85 120.6 . . ?
C84 C85 C86 118.8(12) . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C7 119.5(9) . . ?
C7 C12 H12 120.2 . . ?
C8 C7 S1 120.6(7) . . ?
C8 C7 C12 119.7(9) . . ?
C12 C7 S1 119.6(7) . . ?
C90 C91 H91 119.5 . . ?
C90 C91 C92 121.0(11) . . ?
C92 C91 H91 119.5 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.5(12) . . ?
C16 C15 H15 120.7 . . ?
C93 C92 C91 118.6(11) . . ?
C93 C92 H92 120.7 . . ?
C91 C92 H92 120.7 . . ?
P3 C101 H10E 109.6 . . ?
P3 C101 H10F 109.6 . . ?
H10E C101 H10F 108.1 . . ?
C102 C101 P3 110.4(7) . . ?
C102 C101 H10E 109.6 . . ?
C102 C101 H10F 109.6 . . ?
C47 C46 C45 119.4(10) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.3(10) . . ?
C39 C38 H38 120.4 . . ?
C42 C40 H40 120.2 . . ?
C41 C40 C42 119.6(10) . . ?
C41 C40 H40 120.2 . . ?
C69 C68 H68 120.2 . . ?
C67 C68 C69 119.6(10) . . ?
C67 C68 H68 120.2 . . ?
C29 C28 H28 120.6 . . ?
C29 C28 C27 118.9(10) . . ?
C27 C28 H28 120.6 . . ?
C85 C86 H86 119.5 . . ?
C87 C86 C85 121.1(11) . . ?
C87 C86 H86 119.5 . . ?
C26 C27 C28 120.0(11) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C18 C17 S4 122.2(10) . . ?
C16 C17 S4 117.1(9) . . ?
C16 C17 C18 120.5(12) . . ?
C101 C102 C102 109.3(12) . 2_777 ?
C101 C102 H10G 109.8 . . ?
C101 C102 H10H 109.8 . . ?
C102 C102 H10G 109.8 2_777 . ?
C102 C102 H10H 109.8 2_777 . ?
H10G C102 H10H 108.3 . . ?
C11 C9 C10 120.1(10) . . ?
C11 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C40 C41 H41 119.8 . . ?
C39 C41 C40 120.4(11) . . ?
C39 C41 H41 119.8 . . ?
C88 C87 C86 119.7(12) . . ?
C88 C87 H87 120.2 . . ?
C86 C87 H87 120.2 . . ?
C71 C76 H76 118.9 . . ?
C75 C76 C71 122.2(12) . . ?
C75 C76 H76 118.9 . . ?
C71 C72 S8 119.8(10) . . ?
C71 C72 C73 120.3(12) . . ?
C73 C72 S8 119.8(9) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(11) . . ?
C17 C16 H16 119.6 . . ?
C76 C75 H75 120.4 . . ?
C76 C75 C74 119.1(13) . . ?
C74 C75 H75 120.4 . . ?
C38 C39 H39 119.5 . . ?
C41 C39 C38 120.9(11) . . ?
C41 C39 H39 119.5 . . ?
C83 C84 H84 119.5 . . ?
C85 C84 C83 120.9(13) . . ?
C85 C84 H84 119.5 . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 121.0(13) . . ?
C74 C73 H73 119.5 . . ?
C20 C19 S3 117.1(11) . . ?
C24 C19 S3 118.0(12) . . ?
C24 C19 C20 124.8(14) . . ?
C78 C77 P3 118.1(6) . . ?
C78 C77 C82 120.0 . . ?
C82 C77 P3 121.7(6) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C77 C82 H82 120.0 . . ?
C81 C82 C77 120.0 . . ?
C81 C82 H82 120.0 . . ?
C75 C74 H74 120.2 . . ?
C73 C74 C75 119.6(13) . . ?
C73 C74 H74 120.2 . . ?
C19 C20 S4 125.6(11) . . ?
C21 C20 S4 124.0(13) . . ?
C21 C20 C19 110.4(15) . . ?
C59 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C63 C64 C59 121.9(19) . . ?
C59 C60 S5 117.9(15) . . ?
C61 C60 S5 121.1(14) . . ?
C61 C60 C59 120.9(17) . . ?
C54 C55 S6 119.5(12) . . ?
C56 C55 S6 121.4(14) . . ?
C56 C55 C54 119.1(16) . . ?
C54 C53 Au3 121.0(12) . . ?
C58 C53 Au3 121.3(13) . . ?
C58 C53 C54 117.7(15) . . ?
C19 C24 H24 121.7 . . ?
C19 C24 C23 116.5(17) . . ?
C23 C24 H24 121.7 . . ?
C64 C59 S6 122.0(14) . . ?
C60 C59 S6 121.6(14) . . ?
C60 C59 C64 115.9(18) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 C20 123.1(17) . . ?
C22 C21 H21 118.5 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120(2) . . ?
C62 C61 H61 119.9 . . ?
C64 C63 H63 120.8 . . ?
C64 C63 C62 118(2) . . ?
C62 C63 H63 120.8 . . ?
C55 C54 S5 118.5(11) . . ?
C53 C54 S5 120.9(11) . . ?
C53 C54 C55 120.6(15) . . ?
C55 C56 H56 118.5 . . ?
C55 C56 C57 123.1(18) . . ?
C57 C56 H56 118.5 . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 122(2) . . ?
C63 C62 H62 119.0 . . ?
C53 C58 H58 118.2 . . ?
C53 C58 C57 123.6(17) . . ?
C57 C58 H58 118.2 . . ?
C56 C57 C58 115.6(18) . . ?
C56 C57 H57 122.2 . . ?
C58 C57 H57 122.2 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.0(19) . . ?
C22 C23 H23 119.5 . . ?
C21 C22 H22 118.0 . . ?
C23 C22 C21 124.0(18) . . ?
C23 C22 H22 118.0 . . ?
Cl2 C106 Cl1 114.9(13) . . ?
Cl2 C106 H106 109.9 . . ?
Cl1 C106 H106 109.9 . . ?
C105 C106 Cl2 101.0(18) . . ?
C105 C106 Cl1 110.9(19) . . ?
C105 C106 H106 109.9 . . ?
Cl4 C105 Cl3 111.9(14) . . ?
Cl4 C105 H105 111.5 . . ?
Cl3 C105 H105 111.5 . . ?
C106 C105 Cl4 112.0(17) . . ?
C106 C105 Cl3 97.6(17) . . ?
C106 C105 H105 111.5 . . ?
Cl5 C107 H107 104.4 . . ?
Cl5 C107 Cl8 109(2) . . ?
C108 C107 Cl5 127(2) . . ?
C108 C107 H107 104.4 . . ?
C108 C107 Cl8 105.7(18) . . ?
Cl8 C107 H107 104.4 . . ?
Cl6 C108 Cl7 107.1(17) . . ?
C107 C108 Cl6 92.6(18) . . ?
C107 C108 Cl7 89(2) . . ?
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
Au4 Au1 3.0706(5) . ?
Au4 P4 2.293(2) . ?
Au4 C65 2.073(9) . ?
Au1 P1 2.2873(19) . ?
Au1 C1 2.064(9) . ?
Au2 P2 2.291(2) . ?
Au2 C13 2.064(9) . ?
Au3 P3 2.285(4) . ?
Au3 C53 2.035(16) . ?
P4 C95 1.820(8) . ?
P4 C103 1.824(8) . ?
P4 C89 1.823(10) . ?
P1 C31 1.793(9) . ?
P1 C49 1.832(9) . ?
P1 C25 1.826(9) . ?
P2 C52 1.831(9) . ?
P2 C43 1.819(9) . ?
P2 C37 1.833(10) . ?
S2 C5 1.772(9) . ?
S2 C8 1.770(9) . ?
S1 C6 1.770(9) . ?
S1 C7 1.771(10) . ?
S7 C70 1.782(11) . ?
S7 C71 1.758(12) . ?
S3 C18 1.748(11) . ?
S3 C19 1.755(14) . ?
S8 C69 1.778(11) . ?
S8 C72 1.767(13) . ?
P3 C83 1.813(11) . ?
P3 C101 1.836(11) . ?
P3 C77 1.806(9) . ?
S4 C17 1.760(13) . ?
S4 C20 1.613(18) . ?
Cl2 C106 1.77(3) . ?
S5 C60 1.786(18) . ?
S5 C54 1.776(17) . ?
Cl4 C105 1.65(2) . ?
S6 C55 1.766(16) . ?
S6 C59 1.75(2) . ?
Cl1 C106 1.86(3) . ?
Cl3 C105 1.97(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.399(13) . ?
C2 C3 1.383(12) . ?
C96 H96 0.9300 . ?
C96 C95 1.404(12) . ?
C96 C97 1.390(12) . ?
C50 C50 1.523(15) 2_656 ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.523(11) . ?
C31 C36 1.412(14) . ?
C31 C32 1.408(12) . ?
C6 C1 1.417(12) . ?
C6 C5 1.390(12) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.372(13) . ?
C66 H66 0.9300 . ?
C66 C65 1.378(13) . ?
C66 C67 1.399(16) . ?
C25 C30 1.384(12) . ?
C25 C26 1.395(14) . ?
C65 C70 1.409(14) . ?
C95 C100 1.386(12) . ?
C103 H10A 0.9700 . ?
C103 H10B 0.9700 . ?
C103 C104 1.524(12) . ?
C36 H36 0.9300 . ?
C36 C35 1.381(16) . ?
C30 H30 0.9300 . ?
C30 C29 1.392(14) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.521(13) . ?
C5 C4 1.398(13) . ?
C104 C104 1.489(15) 2_556 ?
C104 H10C 0.9700 . ?
C104 H10D 0.9700 . ?
C32 H32 0.9300 . ?
C32 C33 1.352(14) . ?
C43 C48 1.410(14) . ?
C43 C44 1.395(14) . ?
C97 H97 0.9300 . ?
C97 C98 1.391(14) . ?
C37 C42 1.371(13) . ?
C37 C38 1.398(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.400(16) . ?
C4 H4 0.9300 . ?
C100 H100 0.9300 . ?
C100 C99 1.409(12) . ?
C89 C94 1.400(13) . ?
C89 C90 1.393(13) . ?
C98 H98 0.9300 . ?
C98 C99 1.369(14) . ?
C94 H94 0.9300 . ?
C94 C93 1.378(15) . ?
C48 H48 0.9300 . ?
C48 C47 1.393(14) . ?
C51 C51 1.527(18) 2_566 ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C99 H99 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.392(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(15) . ?
C69 C70 1.394(15) . ?
C69 C68 1.379(16) . ?
C13 C14 1.387(15) . ?
C13 C18 1.402(15) . ?
C29 H29 0.9300 . ?
C29 C28 1.359(16) . ?
C93 H93 0.9300 . ?
C93 C92 1.377(18) . ?
C44 H44 0.9300 . ?
C44 C45 1.372(16) . ?
C47 H47 0.9300 . ?
C47 C46 1.387(16) . ?
C42 H42 0.9300 . ?
C42 C40 1.399(15) . ?
C8 C10 1.390(13) . ?
C8 C7 1.392(13) . ?
C35 H35 0.9300 . ?
C90 H90 0.9300 . ?
C90 C91 1.342(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(16) . ?
C83 C88 1.416(17) . ?
C83 C84 1.391(15) . ?
C18 C17 1.414(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.417(17) . ?
C71 C76 1.420(17) . ?
C71 C72 1.395(16) . ?
C88 H88 0.9300 . ?
C88 C87 1.364(16) . ?
C67 H67 0.9300 . ?
C67 C68 1.373(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(15) . ?
C11 C9 1.359(15) . ?
C10 H10 0.9300 . ?
C10 C9 1.408(14) . ?
C85 H85 0.9300 . ?
C85 C86 1.40(2) . ?
C85 C84 1.383(18) . ?
C12 H12 0.9300 . ?
C12 C7 1.405(14) . ?
C91 H91 0.9300 . ?
C91 C92 1.396(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.39(2) . ?
C92 H92 0.9300 . ?
C101 H10E 0.9700 . ?
C101 H10F 0.9700 . ?
C101 C102 1.547(15) . ?
C46 H46 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.381(16) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(17) . ?
C68 H68 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.396(15) . ?
C86 H86 0.9300 . ?
C86 C87 1.388(18) . ?
C27 H27 0.9300 . ?
C17 C16 1.363(19) . ?
C102 C102 1.55(2) 2_777 ?
C102 H10G 0.9700 . ?
C102 H10H 0.9700 . ?
C9 H9 0.9300 . ?
C41 H41 0.9300 . ?
C41 C39 1.362(17) . ?
C87 H87 0.9300 . ?
C76 H76 0.9300 . ?
C76 C75 1.387(18) . ?
C72 C73 1.430(18) . ?
C16 H16 0.9300 . ?
C75 H75 0.9300 . ?
C75 C74 1.42(2) . ?
C39 H39 0.9300 . ?
C84 H84 0.9300 . ?
C73 H73 0.9300 . ?
C73 C74 1.36(2) . ?
C19 C20 1.53(2) . ?
C19 C24 1.35(2) . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C78 H78 0.9300 . ?
C78 C79 1.3900 . ?
C79 H79 0.9300 . ?
C79 C80 1.3900 . ?
C80 H80 0.9300 . ?
C80 C81 1.3900 . ?
C81 H81 0.9300 . ?
C81 C82 1.3900 . ?
C82 H82 0.9300 . ?
C74 H74 0.9300 . ?
C20 C21 1.44(2) . ?
C64 H64 0.9300 . ?
C64 C59 1.44(3) . ?
C64 C63 1.37(3) . ?
C60 C59 1.42(2) . ?
C60 C61 1.37(3) . ?
C55 C54 1.46(2) . ?
C55 C56 1.34(2) . ?
C53 C54 1.40(2) . ?
C53 C58 1.34(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.46(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.35(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.37(3) . ?
C63 H63 0.9300 . ?
C63 C62 1.37(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.40(3) . ?
C62 H62 0.9300 . ?
C58 H58 0.9300 . ?
C58 C57 1.47(3) . ?
C57 H57 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.30(3) . ?
C22 H22 0.9300 . ?
C106 H106 0.9800 . ?
C106 C105 1.555(18) . ?
C105 H105 0.9800 . ?
Cl5 C107 1.75(4) . ?
Cl6 C108 1.719(10) . ?
Cl7 C108 2.06(4) . ?
C107 H107 0.9800 . ?
C107 C108 1.70(5) . ?
C107 Cl8 1.85(3) . ?
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
Au4 P4 C95 C96 -168.9(6) . . . . ?
Au4 P4 C95 C100 11.9(8) . . . . ?
Au4 P4 C103 C104 54.7(7) . . . . ?
Au4 P4 C89 C94 -90.7(7) . . . . ?
Au4 P4 C89 C90 86.8(8) . . . . ?
Au4 C65 C70 S7 -4.8(10) . . . . ?
Au4 C65 C70 C69 176.3(8) . . . . ?
Au1 P1 C31 C36 -5.6(8) . . . . ?
Au1 P1 C31 C32 177.7(6) . . . . ?
Au1 P1 C49 C50 65.3(7) . . . . ?
Au1 P1 C25 C30 -112.6(7) . . . . ?
Au1 P1 C25 C26 67.0(8) . . . . ?
Au2 P2 C52 C51 -63.4(7) . . . . ?
Au2 P2 C43 C48 -102.1(7) . . . . ?
Au2 P2 C43 C44 72.4(8) . . . . ?
Au2 P2 C37 C42 -179.3(7) . . . . ?
Au2 P2 C37 C38 4.8(9) . . . . ?
Au2 C13 C14 C15 173.0(8) . . . . ?
Au2 C13 C18 S3 4.3(11) . . . . ?
Au2 C13 C18 C17 -172.4(7) . . . . ?
Au3 P3 C83 C88 103.5(10) . . . . ?
Au3 P3 C83 C84 -66.3(12) . . . . ?
Au3 P3 C101 C102 65.1(10) . . . . ?
Au3 P3 C77 C78 -34.8(6) . . . . ?
Au3 P3 C77 C82 150.1(5) . . . . ?
Au3 C53 C54 S5 2(2) . . . . ?
Au3 C53 C54 C55 -177.2(12) . . . . ?
Au3 C53 C58 C57 172.8(15) . . . . ?
P4 C95 C100 C99 178.2(7) . . . . ?
P4 C103 C104 C104 -178.3(8) . . . 2_556 ?
P4 C89 C94 C93 175.7(8) . . . . ?
P4 C89 C90 C91 -173.5(8) . . . . ?
P1 C31 C36 C35 -175.6(8) . . . . ?
P1 C31 C32 C33 175.7(7) . . . . ?
P1 C25 C30 C29 -177.9(7) . . . . ?
P1 C25 C26 C27 176.8(9) . . . . ?
P2 C52 C51 C51 -175.9(8) . . . 2_566 ?
P2 C43 C48 C47 176.1(7) . . . . ?
P2 C43 C44 C45 -175.3(8) . . . . ?
P2 C37 C42 C40 -177.0(9) . . . . ?
P2 C37 C38 C39 177.6(8) . . . . ?
S2 C5 C4 C3 -179.7(7) . . . . ?
S2 C8 C10 C9 178.8(9) . . . . ?
S2 C8 C7 S1 0.4(12) . . . . ?
S2 C8 C7 C12 179.7(8) . . . . ?
S1 C6 C1 Au1 -2.9(10) . . . . ?
S1 C6 C1 C2 178.2(7) . . . . ?
S1 C6 C5 S2 0.6(11) . . . . ?
S1 C6 C5 C4 -179.5(7) . . . . ?
S7 C71 C76 C75 -178.4(11) . . . . ?
S7 C71 C72 S8 0.6(15) . . . . ?
S7 C71 C72 C73 -176.7(10) . . . . ?
S3 C18 C17 S4 -4.9(13) . . . . ?
S3 C18 C17 C16 -179.1(9) . . . . ?
S3 C19 C20 S4 1.5(17) . . . . ?
S3 C19 C20 C21 -179.5(11) . . . . ?
S3 C19 C24 C23 -176.8(13) . . . . ?
S8 C69 C70 S7 -0.8(13) . . . . ?
S8 C69 C70 C65 178.1(7) . . . . ?
S8 C69 C68 C67 -175.1(9) . . . . ?
S8 C72 C73 C74 175.4(12) . . . . ?
P3 C83 C88 C87 -169.2(10) . . . . ?
P3 C83 C84 C85 169.4(11) . . . . ?
P3 C101 C102 C102 -168.6(11) . . . 2_777 ?
P3 C77 C78 C79 -175.2(7) . . . . ?
P3 C77 C82 C81 175.0(8) . . . . ?
S4 C17 C16 C15 -172.3(9) . . . . ?
S4 C20 C21 C22 172.6(15) . . . . ?
Cl2 C106 C105 Cl4 -64(2) . . . . ?
Cl2 C106 C105 Cl3 178.2(12) . . . . ?
S5 C60 C59 S6 -4.5(18) . . . . ?
S5 C60 C59 C64 -176.0(12) . . . . ?
S5 C60 C61 C62 177.6(14) . . . . ?
S6 C55 C54 S5 4(2) . . . . ?
S6 C55 C54 C53 -176.9(13) . . . . ?
S6 C55 C56 C57 176.4(16) . . . . ?
Cl1 C106 C105 Cl4 58(2) . . . . ?
Cl1 C106 C105 Cl3 -59.6(17) . . . . ?
C2 C3 C4 C5 -0.5(13) . . . . ?
C96 C95 C100 C99 -0.9(13) . . . . ?
C96 C97 C98 C99 1.1(14) . . . . ?
C50 C50 C49 P1 176.3(7) 2_656 . . . ?
C31 P1 C49 C50 -65.5(7) . . . . ?
C31 P1 C25 C30 13.2(9) . . . . ?
C31 P1 C25 C26 -167.2(7) . . . . ?
C31 C36 C35 C34 -1.1(16) . . . . ?
C31 C32 C33 C34 0.7(14) . . . . ?
C6 S1 C7 C8 44.3(9) . . . . ?
C6 S1 C7 C12 -135.0(9) . . . . ?
C6 C5 C4 C3 0.4(13) . . . . ?
C49 P1 C31 C36 126.6(7) . . . . ?
C49 P1 C31 C32 -50.1(8) . . . . ?
C49 P1 C25 C30 122.8(8) . . . . ?
C49 P1 C25 C26 -57.6(8) . . . . ?
C1 C2 C3 C4 -0.9(14) . . . . ?
C1 C6 C5 S2 -178.8(7) . . . . ?
C1 C6 C5 C4 1.2(13) . . . . ?
C3 C2 C1 Au1 -176.5(7) . . . . ?
C3 C2 C1 C6 2.4(13) . . . . ?
C66 C65 C70 S7 174.0(7) . . . . ?
C66 C65 C70 C69 -4.9(14) . . . . ?
C66 C67 C68 C69 -1.2(18) . . . . ?
C25 P1 C31 C36 -127.1(7) . . . . ?
C25 P1 C31 C32 56.2(8) . . . . ?
C25 P1 C49 C50 -176.7(6) . . . . ?
C25 C30 C29 C28 -0.7(16) . . . . ?
C25 C26 C27 C28 2.8(17) . . . . ?
C65 C66 C67 C68 -1.5(16) . . . . ?
C95 P4 C103 C104 -65.4(7) . . . . ?
C95 P4 C89 C94 33.2(8) . . . . ?
C95 P4 C89 C90 -149.3(8) . . . . ?
C95 C96 C97 C98 1.0(14) . . . . ?
C95 C100 C99 C98 3.1(13) . . . . ?
C103 P4 C95 C96 -47.4(8) . . . . ?
C103 P4 C95 C100 133.5(7) . . . . ?
C103 P4 C89 C94 143.1(7) . . . . ?
C103 P4 C89 C90 -39.4(8) . . . . ?
C36 C31 C32 C33 -1.1(12) . . . . ?
C30 C25 C26 C27 -3.6(15) . . . . ?
C30 C29 C28 C27 -0.1(17) . . . . ?
C52 P2 C43 C48 25.8(8) . . . . ?
C52 P2 C43 C44 -159.7(7) . . . . ?
C52 P2 C37 C42 53.5(9) . . . . ?
C52 P2 C37 C38 -122.5(8) . . . . ?
C5 S2 C8 C10 136.2(9) . . . . ?
C5 S2 C8 C7 -44.4(9) . . . . ?
C5 C6 C1 Au1 176.4(7) . . . . ?
C5 C6 C1 C2 -2.5(13) . . . . ?
C32 C31 C36 C35 1.3(14) . . . . ?
C32 C33 C34 C35 -0.4(15) . . . . ?
C43 P2 C52 C51 171.9(6) . . . . ?
C43 P2 C37 C42 -56.6(9) . . . . ?
C43 P2 C37 C38 127.5(8) . . . . ?
C43 C48 C47 C46 -0.5(15) . . . . ?
C43 C44 C45 C46 -1.3(16) . . . . ?
C97 C96 C95 P4 179.8(7) . . . . ?
C97 C96 C95 C100 -1.1(13) . . . . ?
C97 C98 C99 C100 -3.2(14) . . . . ?
C37 P2 C52 C51 61.2(7) . . . . ?
C37 P2 C43 C48 134.6(7) . . . . ?
C37 P2 C43 C44 -51.0(8) . . . . ?
C37 C42 C40 C41 -0.1(17) . . . . ?
C37 C38 C39 C41 -0.8(17) . . . . ?
C33 C34 C35 C36 0.6(16) . . . . ?
C89 P4 C95 C96 62.5(8) . . . . ?
C89 P4 C95 C100 -116.6(7) . . . . ?
C89 P4 C103 C104 -175.7(6) . . . . ?
C89 C94 C93 C92 -0.2(16) . . . . ?
C89 C90 C91 C92 -4.1(17) . . . . ?
C94 C89 C90 C91 4.0(15) . . . . ?
C94 C93 C92 C91 0.2(17) . . . . ?
C48 C43 C44 C45 -0.7(14) . . . . ?
C48 C47 C46 C45 -1.5(15) . . . . ?
C26 C25 C30 C29 2.5(14) . . . . ?
C69 S8 C72 C71 -43.1(12) . . . . ?
C69 S8 C72 C73 134.3(11) . . . . ?
C13 C14 C15 C16 1.0(16) . . . . ?
C13 C18 C17 S4 171.7(8) . . . . ?
C13 C18 C17 C16 -2.5(16) . . . . ?
C29 C28 C27 C26 -0.9(17) . . . . ?
C44 C43 C48 C47 1.6(13) . . . . ?
C44 C45 C46 C47 2.4(16) . . . . ?
C70 S7 C71 C76 -139.6(9) . . . . ?
C70 S7 C71 C72 42.2(11) . . . . ?
C70 C69 C68 C67 0.8(18) . . . . ?
C42 C37 C38 C39 1.6(15) . . . . ?
C42 C40 C41 C39 0.9(18) . . . . ?
C8 S2 C5 C6 44.0(8) . . . . ?
C8 S2 C5 C4 -136.0(7) . . . . ?
C8 C10 C9 C11 0.9(18) . . . . ?
C90 C89 C94 C93 -1.9(14) . . . . ?
C90 C91 C92 C93 1.9(18) . . . . ?
C14 C13 C18 S3 178.8(7) . . . . ?
C14 C13 C18 C17 2.1(14) . . . . ?
C14 C15 C16 C17 -1.4(17) . . . . ?
C83 P3 C101 C102 -171.5(9) . . . . ?
C83 P3 C77 C78 -153.8(6) . . . . ?
C83 P3 C77 C82 31.1(7) . . . . ?
C83 C88 C87 C86 0.1(19) . . . . ?
C18 S3 C19 C20 38.4(11) . . . . ?
C18 S3 C19 C24 -143.7(12) . . . . ?
C18 C13 C14 C15 -1.4(15) . . . . ?
C18 C17 C16 C15 2.1(17) . . . . ?
C71 S7 C70 C65 139.5(8) . . . . ?
C71 S7 C70 C69 -41.6(9) . . . . ?
C71 C76 C75 C74 -3(2) . . . . ?
C71 C72 C73 C74 -7(2) . . . . ?
C88 C83 C84 C85 -1(2) . . . . ?
C67 C66 C65 Au4 -176.8(8) . . . . ?
C67 C66 C65 C70 4.4(14) . . . . ?
C11 C12 C7 S1 -178.6(9) . . . . ?
C11 C12 C7 C8 2.1(16) . . . . ?
C10 C8 C7 S1 179.9(8) . . . . ?
C10 C8 C7 C12 -0.8(15) . . . . ?
C85 C86 C87 C88 -1(2) . . . . ?
C12 C11 C9 C10 0(2) . . . . ?
C7 S1 C6 C1 134.6(7) . . . . ?
C7 S1 C6 C5 -44.7(8) . . . . ?
C7 C8 C10 C9 -0.7(16) . . . . ?
C101 P3 C83 C88 -24.6(12) . . . . ?
C101 P3 C83 C84 165.6(11) . . . . ?
C101 P3 C77 C78 94.1(7) . . . . ?
C101 P3 C77 C82 -81.0(7) . . . . ?
C38 C37 C42 C40 -1.1(16) . . . . ?
C40 C41 C39 C38 -0.5(18) . . . . ?
C68 C69 C70 S7 -176.6(9) . . . . ?
C68 C69 C70 C65 2.3(16) . . . . ?
C86 C85 C84 C83 0(2) . . . . ?
C17 S4 C20 C19 -41.6(13) . . . . ?
C17 S4 C20 C21 139.5(13) . . . . ?
C9 C11 C12 C7 -1.9(19) . . . . ?
C76 C71 C72 S8 -177.7(9) . . . . ?
C76 C71 C72 C73 5.0(18) . . . . ?
C76 C75 C74 C73 1(2) . . . . ?
C72 S8 C69 C70 43.3(11) . . . . ?
C72 S8 C69 C68 -140.9(10) . . . . ?
C72 C71 C76 C75 -0.1(19) . . . . ?
C72 C73 C74 C75 4(2) . . . . ?
C84 C83 C88 C87 1(2) . . . . ?
C84 C85 C86 C87 1(2) . . . . ?
C19 S3 C18 C13 146.7(9) . . . . ?
C19 S3 C18 C17 -36.7(10) . . . . ?
C19 C20 C21 C22 -6(2) . . . . ?
C19 C24 C23 C22 -2(3) . . . . ?
C77 P3 C83 C88 -137.4(11) . . . . ?
C77 P3 C83 C84 52.8(12) . . . . ?
C77 P3 C101 C102 -59.5(10) . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C77 C82 C81 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C77 0.0 . . . . ?
C82 C77 C78 C79 0.0 . . . . ?
C20 S4 C17 C18 44.0(11) . . . . ?
C20 S4 C17 C16 -141.7(10) . . . . ?
C20 C19 C24 C23 1(2) . . . . ?
C20 C21 C22 C23 7(3) . . . . ?
C64 C63 C62 C61 -6(3) . . . . ?
C60 S5 C54 C55 43.4(15) . . . . ?
C60 S5 C54 C53 -135.9(14) . . . . ?
C60 C61 C62 C63 5(3) . . . . ?
C55 S6 C59 C64 -138.4(15) . . . . ?
C55 S6 C59 C60 50.5(15) . . . . ?
C55 C56 C57 C58 -1(3) . . . . ?
C53 C58 C57 C56 6(3) . . . . ?
C24 C19 C20 S4 -176.2(13) . . . . ?
C24 C19 C20 C21 3(2) . . . . ?
C24 C23 C22 C21 -2(3) . . . . ?
C59 S6 C55 C54 -49.5(15) . . . . ?
C59 S6 C55 C56 130.8(17) . . . . ?
C59 C64 C63 C62 8(3) . . . . ?
C59 C60 C61 C62 -6(3) . . . . ?
C61 C60 C59 S6 178.5(13) . . . . ?
C61 C60 C59 C64 7(2) . . . . ?
C63 C64 C59 S6 -179.8(16) . . . . ?
C63 C64 C59 C60 -8(3) . . . . ?
C54 S5 C60 C59 -43.4(13) . . . . ?
C54 S5 C60 C61 133.5(13) . . . . ?
C54 C55 C56 C57 -3(3) . . . . ?
C54 C53 C58 C57 -6(3) . . . . ?
C56 C55 C54 S5 -176.4(15) . . . . ?
C56 C55 C54 C53 3(3) . . . . ?
C58 C53 C54 S5 -178.9(14) . . . . ?
C58 C53 C54 C55 2(3) . . . . ?
Cl5 C107 C108 Cl6 -52(3) . . . . ?
Cl5 C107 C108 Cl7 55(3) . . . . ?
Cl8 C107 C108 Cl6 178.6(19) . . . . ?
Cl8 C107 C108 Cl7 -74.3(19) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.461 0.801 0.131 216.3 76.0 ?
2 0.539 0.199 0.869 216.3 71.2 ?
