#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558086.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_1558086
loop_
_publ_author_name
'Fu, Xuemei'
'Lin, Xinzhang'
'Ren, Xiuqing'
'Wu, Ren'an'
'Liu, Chao'
'Huang, Jiahui'
_publ_section_title
;
 The synthesis and structure of the
 [PdAu₁₃(PPh₃)₃(SR)₇]⁺
 nanocluster.
;
_journal_issue                   22
_journal_name_full               Nanoscale
_journal_page_first              11825
_journal_page_last               11829
_journal_paper_doi               10.1039/d0nr01356k
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C124 H150 Au13 P3 Pd S7'
_chemical_formula_sum            'C124 H150 Au13 P3 Pd S7'
_chemical_formula_weight         4624.73
_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             2019-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                95.508(2)
_cell_angle_beta                 90.634(2)
_cell_angle_gamma                106.355(2)
_cell_formula_units_Z            2
_cell_length_a                   17.1801(5)
_cell_length_b                   17.7175(5)
_cell_length_c                   22.9577(7)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    173.01
_cell_measurement_theta_max      68.129
_cell_measurement_theta_min      2.613
_cell_volume                     6669.0(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.01
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75442
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.394
_diffrn_reflns_theta_min         2.682
_exptl_absorpt_coefficient_mu    28.867
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1200 before and 0.0850 after correction. The Ratio of minimum to maximum transmission is 0.6448. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.281
_refine_diff_density_min         -2.211
_refine_diff_density_rms         0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1415
_refine_ls_number_reflns         24174
_refine_ls_number_restraints     345
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1631P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16739
_reflns_number_total             24174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nr01356k2.cif
_cod_data_source_block           fxm190705_sq
_cod_depositor_comments          'Adding full bibliography for 1558086.cif.'
_cod_database_code               1558086
_shelx_shelxl_version_number     2018/3
_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   0.160
_shelx_estimated_absorpt_t_min   0.129
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C91-C85 = C90-C85 = C86-C85 = C90-C89 = C86-C87 = C91-C94 = C94-C93 = C94-C92
 = C87-C92 = C89-C93 = C88-C87 = C88-C89 = C107-C108 = C113-C114 = C119-C123
 1.54 with sigma of 0.01
 C90A-C85 = C86A-C85 = C91A-C85 = C91A-C94A = C90A-C89A = C86A-C87A = C89A-
 C88A = C89A-C93A = C92A-C87A = C92A-C94A = C94A-C93A = C87A-C88A
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C57, C62, C117, C118, C123, C124, C39, C40, C53, C54, C119, C124, C57, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C89A) \\sim Ueq, Uanis(C88A) \\sim Ueq, Uanis(C94) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C85, C86, C87, C92, C88, C89, C93, C94, C91, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C86A, C87A, C92A, C94A, C93A, C88A, C89A, C90A, C91A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C105, C111, C114, C112, C110, C108, C113, C109, C107, C106
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(H88C)=
 Sof(H88D)=Sof(C89A)=Sof(H89A)=Sof(C90A)=Sof(H90C)=Sof(H90D)=Sof(C91A)=
 Sof(H91C)=Sof(H91D)=Sof(C92A)=Sof(H92C)=Sof(H92D)=Sof(C93A)=Sof(H93C)=
 Sof(H93D)=Sof(C94A)=Sof(H94A)=1-FVAR(1)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88A)=Sof(H88B)=
 Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C91)=Sof(H91A)=Sof(H91B)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94)=
 FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C57(H57), C59(H59), C64(H64), C67(H67), C69(H69), C74(H74), C77(H77),
 C79(H79), C84(H84), C87(H87), C87A(H87A), C89(H89), C89A(H89A), C94(H94),
 C94A(H94A), C97(H97), C99(H99), C104(H104), C107(H107), C109(H109), C114(H114),
  C117(H117), C119(H119), C124(H124)
7.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C58(H58A,H58B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,
 H62B), C63(H63A,H63B), C66(H66A,H66B), C68(H68A,H68B), C70(H70A,H70B),
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C76(H76A,H76B), C78(H78A,H78B),
  C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B), C86(H86A,
 H86B), C86A(H86C,H86D), C88(H88A,H88B), C88A(H88C,H88D), C90(H90A,H90B),
 C90A(H90C,H90D), C91(H91A,H91B), C91A(H91C,H91D), C92(H92A,H92B), C92A(H92C,
 H92D), C93(H93A,H93B), C93A(H93C,H93D), C96(H96A,H96B), C98(H98A,H98B),
 C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C103(H10G,H10H), C106(H10I,
 H10J), C108(H10K,H10L), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F),
 C113(H11G,H11H), C116(H11I,H11J), C118(H11K,H11L), C120(H12A,H12B), C121(H12C,
 H12D), C122(H12E,H12F), C123(H12G,H12H)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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
Au1 Au 0.63749(4) 0.81541(4) 0.64626(3) 0.04205(18) Uani 1 1 d . . . . .
Au2 Au 0.49165(5) 0.75188(5) 0.76664(4) 0.0537(2) Uani 1 1 d . . . . .
Au3 Au 0.55419(4) 0.65774(4) 0.66850(3) 0.03974(17) Uani 1 1 d . . . . .
Au4 Au 0.68368(4) 0.68023(4) 0.60121(3) 0.03989(17) Uani 1 1 d . . . . .
Au5 Au 0.84035(5) 0.81176(5) 0.58030(4) 0.0509(2) Uani 1 1 d . . . . .
Au6 Au 0.79389(5) 0.88242(5) 0.69978(3) 0.04654(19) Uani 1 1 d . . . . .
Au7 Au 0.66616(5) 0.86410(5) 0.76791(3) 0.04610(19) Uani 1 1 d . . . . .
Au8 Au 0.70086(5) 0.65192(5) 0.80921(3) 0.04498(18) Uani 1 1 d . . . . .
Au9 Au 0.67327(4) 0.58000(4) 0.69051(3) 0.03805(17) Uani 1 1 d . . . . .
Au10 Au 0.82889(4) 0.67727(5) 0.73980(3) 0.04573(19) Uani 1 1 d . . . . .
Au11 Au 0.80104(4) 0.81141(5) 0.80513(3) 0.04608(19) Uani 1 1 d . . . . .
Au12 Au 0.75722(6) 0.54370(6) 0.88626(4) 0.0625(2) Uani 1 1 d . . . . .
Au13 Au 0.91473(6) 0.57144(6) 0.79871(5) 0.0642(2) Uani 1 1 d . . . . .
Pd1 Pd 0.70326(7) 0.73399(7) 0.71644(5) 0.0367(3) Uani 1 1 d . . . . .
S1 S 0.4213(3) 0.6522(3) 0.69726(19) 0.0486(10) Uani 1 1 d . . . . .
S2 S 0.7597(3) 0.7092(3) 0.51731(18) 0.0452(9) Uani 1 1 d . . . . .
S3 S 0.9140(3) 0.9151(3) 0.6463(2) 0.0534(11) Uani 1 1 d . . . . .
S4 S 0.5607(3) 0.8520(3) 0.8356(2) 0.0555(11) Uani 1 1 d . . . . .
S5 S 0.6357(3) 0.5736(3) 0.8813(2) 0.0559(11) Uani 1 1 d . . . . .
S6 S 0.9393(3) 0.6302(3) 0.7135(2) 0.0579(12) Uani 1 1 d . . . . .
S7 S 0.8782(4) 0.5115(4) 0.8823(3) 0.0723(15) Uani 1 1 d . . . . .
P1 P 0.5841(3) 0.8873(3) 0.58833(19) 0.0451(10) Uani 1 1 d . . . . .
P2 P 0.6423(2) 0.4481(3) 0.66207(18) 0.0382(8) Uani 1 1 d . . . . .
P3 P 0.8834(3) 0.8865(3) 0.8803(2) 0.0536(11) Uani 1 1 d . . . . .
C1 C 0.6364(12) 0.9074(13) 0.5192(8) 0.053(5) Uani 1 1 d . . . . .
C2 C 0.6568(17) 0.8474(17) 0.4879(9) 0.073(6) Uani 1 1 d . . . . .
H2 H 0.645694 0.797494 0.502878 0.088 Uiso 1 1 calc R . . . .
C3 C 0.694(2) 0.857(2) 0.4345(12) 0.117(14) Uani 1 1 d . . . . .
H3 H 0.706548 0.814367 0.412341 0.140 Uiso 1 1 calc R . . . .
C4 C 0.711(2) 0.931(3) 0.4147(12) 0.124(15) Uani 1 1 d . . . . .
H4 H 0.737392 0.938864 0.378853 0.148 Uiso 1 1 calc R . . . .
C5 C 0.6911(15) 0.9917(19) 0.4440(10) 0.076(7) Uani 1 1 d . . . . .
H5 H 0.702159 1.041699 0.429035 0.091 Uiso 1 1 calc R . . . .
C6 C 0.6531(15) 0.9783(17) 0.4986(10) 0.069(6) Uani 1 1 d . . . . .
H6 H 0.639270 1.020508 0.520752 0.083 Uiso 1 1 calc R . . . .
C7 C 0.5874(13) 0.9844(12) 0.6247(8) 0.051(4) Uani 1 1 d . . . . .
C8 C 0.6532(11) 1.0219(11) 0.6605(9) 0.052(4) Uani 1 1 d . . . . .
H8 H 0.694497 0.996885 0.666236 0.063 Uiso 1 1 calc R . . . .
C9 C 0.6606(15) 1.0976(11) 0.6890(10) 0.063(6) Uani 1 1 d . . . . .
H9 H 0.707262 1.122986 0.713604 0.075 Uiso 1 1 calc R . . . .
C10 C 0.6001(17) 1.1372(12) 0.6822(10) 0.070(6) Uani 1 1 d . . . . .
H10 H 0.605005 1.188330 0.701487 0.084 Uiso 1 1 calc R . . . .
C11 C 0.5328(14) 1.0963(12) 0.6453(9) 0.058(5) Uani 1 1 d . . . . .
H11 H 0.490436 1.120094 0.640106 0.069 Uiso 1 1 calc R . . . .
C12 C 0.5262(11) 1.0219(11) 0.6160(9) 0.048(4) Uani 1 1 d . . . . .
H12 H 0.480622 0.996508 0.590391 0.058 Uiso 1 1 calc R . . . .
C13 C 0.4797(12) 0.8441(12) 0.5628(7) 0.049(5) Uani 1 1 d . . . . .
C14 C 0.4523(13) 0.8515(12) 0.5078(8) 0.053(5) Uani 1 1 d . . . . .
H14 H 0.487959 0.878770 0.480454 0.063 Uiso 1 1 calc R . . . .
C15 C 0.3679(15) 0.8165(16) 0.4934(10) 0.068(6) Uani 1 1 d . . . . .
H15 H 0.347318 0.822293 0.456025 0.081 Uiso 1 1 calc R . . . .
C16 C 0.3152(15) 0.7750(16) 0.5313(12) 0.074(7) Uani 1 1 d . . . . .
H16 H 0.259540 0.752507 0.519810 0.089 Uiso 1 1 calc R . . . .
C17 C 0.3442(13) 0.765(2) 0.5885(13) 0.087(8) Uani 1 1 d . . . . .
H17 H 0.309175 0.735304 0.614856 0.104 Uiso 1 1 calc R . . . .
C18 C 0.4266(14) 0.8022(14) 0.6035(10) 0.063(5) Uani 1 1 d . . . . .
H18 H 0.447233 0.799173 0.641513 0.076 Uiso 1 1 calc R . . . .
C19 C 0.5860(11) 0.4211(12) 0.5925(7) 0.047(4) Uani 1 1 d . . . . .
C20 C 0.6145(11) 0.3912(10) 0.5431(8) 0.047(4) Uani 1 1 d . . . . .
H20 H 0.666331 0.381898 0.543199 0.056 Uiso 1 1 calc R . . . .
C21 C 0.5629(14) 0.3740(14) 0.4904(9) 0.063(6) Uani 1 1 d . . . . .
H21 H 0.579606 0.350902 0.455416 0.076 Uiso 1 1 calc R . . . .
C22 C 0.4892(18) 0.3914(19) 0.4910(13) 0.086(7) Uani 1 1 d . U . . .
H22 H 0.455775 0.383425 0.456395 0.104 Uiso 1 1 calc R . . . .
C23 C 0.468(2) 0.418(2) 0.5396(14) 0.100(9) Uani 1 1 d . U . . .
H23 H 0.416179 0.427335 0.539680 0.120 Uiso 1 1 calc R . . . .
C24 C 0.5102(14) 0.4358(16) 0.5907(11) 0.071(6) Uani 1 1 d . U . . .
H24 H 0.489524 0.457325 0.624599 0.085 Uiso 1 1 calc R . . . .
C25 C 0.5815(10) 0.3826(10) 0.7128(8) 0.043(4) Uani 1 1 d . . . . .
C26 C 0.5230(14) 0.3135(13) 0.6946(11) 0.067(6) Uani 1 1 d . . . . .
H26 H 0.511039 0.299313 0.653858 0.080 Uiso 1 1 calc R . . . .
C27 C 0.4822(16) 0.2656(14) 0.7324(13) 0.079(8) Uani 1 1 d . . . . .
H27 H 0.443461 0.216920 0.718849 0.095 Uiso 1 1 calc R . . . .
C28 C 0.4975(19) 0.2881(16) 0.7906(13) 0.082(7) Uani 1 1 d . . . . .
H28 H 0.467943 0.254828 0.817811 0.099 Uiso 1 1 calc R . . . .
C29 C 0.5565(16) 0.3602(18) 0.8124(11) 0.076(7) Uani 1 1 d . . . . .
H29 H 0.567862 0.374855 0.853212 0.091 Uiso 1 1 calc R . . . .
C30 C 0.5961(11) 0.4074(13) 0.7712(8) 0.053(5) Uani 1 1 d . . . . .
H30 H 0.633533 0.457309 0.783368 0.064 Uiso 1 1 calc R . . . .
C31 C 0.7280(11) 0.4059(11) 0.6520(7) 0.043(4) Uani 1 1 d . . . . .
C32 C 0.7163(12) 0.3243(12) 0.6390(11) 0.060(5) Uani 1 1 d . . . . .
H32 H 0.663008 0.289101 0.634365 0.072 Uiso 1 1 calc R . . . .
C33 C 0.7827(15) 0.2960(14) 0.6331(11) 0.067(6) Uani 1 1 d . . . . .
H33 H 0.774909 0.240593 0.626508 0.080 Uiso 1 1 calc R . . . .
C34 C 0.8592(13) 0.3455(13) 0.6364(9) 0.058(5) Uani 1 1 d . . . . .
H34 H 0.904016 0.324879 0.629312 0.069 Uiso 1 1 calc R . . . .
C35 C 0.8725(9) 0.4277(10) 0.6505(8) 0.045(4) Uani 1 1 d . . . . .
H35 H 0.926093 0.462434 0.654467 0.054 Uiso 1 1 calc R . . . .
C36 C 0.8075(11) 0.4563(10) 0.6583(8) 0.046(4) Uani 1 1 d . . . . .
H36 H 0.816007 0.511421 0.668090 0.056 Uiso 1 1 calc R . . . .
C37 C 0.9819(13) 0.9480(14) 0.8603(9) 0.060(5) Uani 1 1 d . . . . .
C38 C 1.0557(16) 0.9531(17) 0.8931(10) 0.078(7) Uani 1 1 d . . . . .
H38 H 1.054893 0.921321 0.924224 0.094 Uiso 1 1 calc R . . . .
C39 C 1.1280(18) 1.005(2) 0.8784(12) 0.096(9) Uani 1 1 d . U . . .
H39 H 1.176993 1.009817 0.899889 0.115 Uiso 1 1 calc R . . . .
C40 C 1.1282(19) 1.0503(19) 0.8325(15) 0.096(8) Uani 1 1 d . U . . .
H40 H 1.177595 1.086562 0.823025 0.115 Uiso 1 1 calc R . . . .
C41 C 1.0594(19) 1.0437(18) 0.8009(13) 0.089(8) Uani 1 1 d . . . . .
H41 H 1.060899 1.076095 0.769976 0.106 Uiso 1 1 calc R . . . .
C42 C 0.9871(16) 0.9909(16) 0.8127(11) 0.074(7) Uani 1 1 d . . . . .
H42 H 0.940483 0.983952 0.787910 0.089 Uiso 1 1 calc R . . . .
C43 C 0.9051(12) 0.8270(14) 0.9350(8) 0.057(5) Uani 1 1 d . . . . .
C44 C 0.9214(14) 0.7563(14) 0.9195(10) 0.067(6) Uani 1 1 d . . . . .
H44 H 0.922797 0.738829 0.879206 0.080 Uiso 1 1 calc R . . . .
C45 C 0.9357(16) 0.7105(15) 0.9609(10) 0.070(6) Uani 1 1 d . . . . .
H45 H 0.949000 0.663182 0.948062 0.084 Uiso 1 1 calc R . . . .
C46 C 0.932(2) 0.7298(18) 1.0209(14) 0.093(9) Uani 1 1 d . . . . .
H46 H 0.938306 0.696151 1.049230 0.111 Uiso 1 1 calc R . . . .
C47 C 0.9165(17) 0.8065(19) 1.0366(11) 0.082(7) Uani 1 1 d . . . . .
H47 H 0.915430 0.824692 1.076771 0.098 Uiso 1 1 calc R . . . .
C48 C 0.9043(15) 0.8506(15) 0.9966(10) 0.069(6) Uani 1 1 d . . . . .
H48 H 0.894647 0.899824 1.008748 0.082 Uiso 1 1 calc R . . . .
C49 C 0.8403(13) 0.9579(14) 0.9212(9) 0.060(5) Uani 1 1 d . . . . .
C50 C 0.8931(15) 1.0344(14) 0.9422(11) 0.068(6) Uani 1 1 d . . . . .
H50 H 0.949083 1.049986 0.933894 0.082 Uiso 1 1 calc R . . . .
C51 C 0.8559(19) 1.0857(17) 0.9766(11) 0.084(8) Uani 1 1 d . . . . .
H51 H 0.889013 1.135035 0.994492 0.101 Uiso 1 1 calc R . . . .
C52 C 0.774(2) 1.066(2) 0.9842(14) 0.097(9) Uani 1 1 d . . . . .
H52 H 0.752213 1.102720 1.005744 0.117 Uiso 1 1 calc R . . . .
C53 C 0.7231(19) 0.9937(19) 0.9616(13) 0.099(10) Uani 1 1 d . U . . .
H53 H 0.666222 0.980155 0.966642 0.119 Uiso 1 1 calc R . . . .
C54 C 0.7613(13) 0.9396(17) 0.9296(11) 0.071(6) Uani 1 1 d . U . . .
H54 H 0.728175 0.889004 0.913970 0.085 Uiso 1 1 calc R . . . .
C55 C 0.3759(11) 0.5653(12) 0.7380(9) 0.054(5) Uani 1 1 d . . . . .
C56 C 0.4380(14) 0.5461(16) 0.7749(13) 0.074(7) Uani 1 1 d . . . . .
H56A H 0.462715 0.591197 0.804549 0.089 Uiso 1 1 calc R . . . .
H56B H 0.481496 0.535672 0.750248 0.089 Uiso 1 1 calc R . . . .
C57 C 0.3972(17) 0.474(2) 0.8046(16) 0.100(8) Uani 1 1 d . U . . .
H57 H 0.438592 0.459578 0.828805 0.120 Uiso 1 1 calc R . . . .
C58 C 0.330(2) 0.490(2) 0.8452(15) 0.103(9) Uani 1 1 d . U . . .
H58A H 0.301953 0.441903 0.863643 0.124 Uiso 1 1 calc R . . . .
H58B H 0.353738 0.533073 0.876505 0.124 Uiso 1 1 calc R . . . .
C59 C 0.2700(14) 0.5135(18) 0.8078(11) 0.072(7) Uani 1 1 d . . . . .
H59 H 0.227645 0.526269 0.833310 0.087 Uiso 1 1 calc R . . . .
C60 C 0.3126(17) 0.5865(18) 0.7780(11) 0.078(7) Uani 1 1 d . . . . .
H60A H 0.339439 0.630690 0.807762 0.093 Uiso 1 1 calc R . . . .
H60B H 0.272636 0.603075 0.754689 0.093 Uiso 1 1 calc R . . . .
C61 C 0.3358(12) 0.4986(13) 0.6918(10) 0.059(5) Uani 1 1 d . . . . .
H61A H 0.377239 0.485461 0.666257 0.070 Uiso 1 1 calc R . . . .
H61B H 0.296714 0.514536 0.667127 0.070 Uiso 1 1 calc R . . . .
C62 C 0.355(2) 0.403(2) 0.760(2) 0.122(12) Uani 1 1 d . U . . .
H62A H 0.395909 0.391246 0.733118 0.146 Uiso 1 1 calc R . . . .
H62B H 0.331556 0.356296 0.780693 0.146 Uiso 1 1 calc R . . . .
C63 C 0.2285(18) 0.448(2) 0.7603(16) 0.096(9) Uani 1 1 d . . . . .
H63A H 0.193815 0.402677 0.778601 0.115 Uiso 1 1 calc R . . . .
H63B H 0.193192 0.467688 0.734778 0.115 Uiso 1 1 calc R . . . .
C64 C 0.289(2) 0.422(2) 0.7248(17) 0.107(11) Uani 1 1 d . . . . .
H64 H 0.261631 0.376536 0.695601 0.129 Uiso 1 1 calc R . . . .
C65 C 0.8147(10) 0.6365(11) 0.4983(8) 0.044(4) Uani 1 1 d . . . . .
C66 C 0.8602(11) 0.6164(10) 0.5485(8) 0.043(4) Uani 1 1 d . . . . .
H66A H 0.899698 0.665414 0.566596 0.051 Uiso 1 1 calc R . . . .
H66B H 0.821232 0.595603 0.578538 0.051 Uiso 1 1 calc R . . . .
C67 C 0.9045(11) 0.5569(13) 0.5306(10) 0.056(5) Uani 1 1 d . . . . .
H67 H 0.933151 0.544906 0.565129 0.067 Uiso 1 1 calc R . . . .
C68 C 0.8426(13) 0.4813(13) 0.5012(10) 0.060(5) Uani 1 1 d . . . . .
H68A H 0.871450 0.441809 0.488599 0.072 Uiso 1 1 calc R . . . .
H68B H 0.802934 0.458547 0.530371 0.072 Uiso 1 1 calc R . . . .
C69 C 0.7984(12) 0.4965(12) 0.4501(9) 0.054(5) Uani 1 1 d . . . . .
H69 H 0.759346 0.446278 0.432072 0.065 Uiso 1 1 calc R . . . .
C70 C 0.7530(9) 0.5582(10) 0.4699(7) 0.040(4) Uani 1 1 d . . . . .
H70A H 0.712186 0.536638 0.498635 0.048 Uiso 1 1 calc R . . . .
H70B H 0.724116 0.569536 0.435689 0.048 Uiso 1 1 calc R . . . .
C71 C 0.8738(13) 0.6673(12) 0.4516(10) 0.056(5) Uani 1 1 d . . . . .
H71A H 0.843669 0.676786 0.417321 0.067 Uiso 1 1 calc R . . . .
H71B H 0.912603 0.718167 0.467155 0.067 Uiso 1 1 calc R . . . .
C72 C 0.9676(12) 0.5950(14) 0.4839(11) 0.063(6) Uani 1 1 d . . . . .
H72A H 1.005066 0.645580 0.501440 0.076 Uiso 1 1 calc R . . . .
H72B H 1.000015 0.558740 0.470897 0.076 Uiso 1 1 calc R . . . .
C73 C 0.8622(15) 0.5320(15) 0.4055(11) 0.068(6) Uani 1 1 d . . . . .
H73A H 0.893347 0.494145 0.393551 0.081 Uiso 1 1 calc R . . . .
H73B H 0.834422 0.541524 0.370131 0.081 Uiso 1 1 calc R . . . .
C74 C 0.9195(14) 0.6088(14) 0.4328(13) 0.072(7) Uani 1 1 d . . . . .
H74 H 0.958324 0.631545 0.402624 0.086 Uiso 1 1 calc R . . . .
C75 C 0.9198(13) 1.0126(12) 0.6145(10) 0.057(5) Uani 1 1 d . . . . .
C76 C 1.0116(14) 1.0478(14) 0.6058(11) 0.070(6) Uani 1 1 d . . . . .
H76A H 1.031465 1.012279 0.577586 0.084 Uiso 1 1 calc R . . . .
H76B H 1.042614 1.054619 0.643524 0.084 Uiso 1 1 calc R . . . .
C77 C 1.0222(14) 1.1296(14) 0.5819(9) 0.062(5) Uani 1 1 d . . . . .
H77 H 1.081158 1.154084 0.575906 0.074 Uiso 1 1 calc R . . . .
C78 C 0.9919(14) 1.1851(13) 0.6282(10) 0.062(5) Uani 1 1 d . . . . .
H78A H 1.023100 1.192222 0.665799 0.075 Uiso 1 1 calc R . . . .
H78B H 0.999594 1.237724 0.614037 0.075 Uiso 1 1 calc R . . . .
C79 C 0.9022(14) 1.1462(11) 0.6364(10) 0.062(6) Uani 1 1 d . . . . .
H79 H 0.881086 1.180391 0.665675 0.074 Uiso 1 1 calc R . . . .
C80 C 0.8923(16) 1.0640(12) 0.6594(10) 0.066(6) Uani 1 1 d . . . . .
H80A H 0.925032 1.070696 0.696253 0.079 Uiso 1 1 calc R . . . .
H80B H 0.834691 1.039523 0.667445 0.079 Uiso 1 1 calc R . . . .
C81 C 0.8701(12) 0.9982(10) 0.5585(10) 0.054(5) Uani 1 1 d . . . . .
H81A H 0.811697 0.977279 0.565953 0.065 Uiso 1 1 calc R . . . .
H81B H 0.885961 0.959390 0.530670 0.065 Uiso 1 1 calc R . . . .
C82 C 0.9774(16) 1.1192(14) 0.5257(10) 0.070(6) Uani 1 1 d . . . . .
H82A H 0.999006 1.086006 0.496769 0.084 Uiso 1 1 calc R . . . .
H82B H 0.984762 1.171382 0.510945 0.084 Uiso 1 1 calc R . . . .
C83 C 0.8544(14) 1.1345(15) 0.5791(13) 0.074(7) Uani 1 1 d . . . . .
H83A H 0.859831 1.186379 0.564333 0.089 Uiso 1 1 calc R . . . .
H83B H 0.796181 1.109588 0.585108 0.089 Uiso 1 1 calc R . . . .
C84 C 0.8870(12) 1.0800(14) 0.5328(12) 0.065(6) Uani 1 1 d . . . . .
H84 H 0.856649 1.073439 0.494329 0.078 Uiso 1 1 calc R . . . .
C85 C 0.5085(11) 0.9298(12) 0.8392(8) 0.061(4) Uani 1 1 d D U . . .
C86 C 0.492(5) 0.948(4) 0.9041(11) 0.093(15) Uani 0.47(3) 1 d D U P A 1
H86A H 0.452621 0.901627 0.917629 0.111 Uiso 0.47(3) 1 calc R . P A 1
H86B H 0.543413 0.958319 0.927776 0.111 Uiso 0.47(3) 1 calc R . P A 1
C86A C 0.553(3) 0.998(2) 0.885(2) 0.091(12) Uani 0.53(3) 1 d D U P A 2
H86C H 0.607240 1.025075 0.870564 0.109 Uiso 0.53(3) 1 calc R . P A 2
H86D H 0.561753 0.976874 0.922014 0.109 Uiso 0.53(3) 1 calc R . P A 2
C87 C 0.459(3) 1.021(3) 0.915(2) 0.073(11) Uani 0.47(3) 1 d D U P A 1
H87 H 0.453106 1.035674 0.956995 0.088 Uiso 0.47(3) 1 calc R . P A 1
C87A C 0.503(3) 1.057(3) 0.895(2) 0.089(11) Uani 0.53(3) 1 d D U P A 2
H87A H 0.525412 1.100318 0.927409 0.106 Uiso 0.53(3) 1 calc R . P A 2
C88 C 0.378(3) 0.996(5) 0.879(2) 0.089(13) Uani 0.47(3) 1 d D U P A 1
H88A H 0.342397 0.947129 0.892501 0.107 Uiso 0.47(3) 1 calc R . P A 1
H88B H 0.350581 1.038148 0.885817 0.107 Uiso 0.47(3) 1 calc R . P A 1
C88A C 0.504(4) 1.086(3) 0.834(2) 0.093(11) Uani 0.53(3) 1 d D U P A 2
H88C H 0.482654 1.132310 0.836048 0.112 Uiso 0.53(3) 1 calc R . P A 2
H88D H 0.561306 1.103514 0.822081 0.112 Uiso 0.53(3) 1 calc R . P A 2
C89 C 0.390(3) 0.982(2) 0.813(2) 0.077(10) Uani 0.47(3) 1 d D U P A 1
H89 H 0.336373 0.965833 0.791314 0.093 Uiso 0.47(3) 1 calc R . P A 1
C89A C 0.455(2) 1.023(2) 0.787(2) 0.078(9) Uani 0.53(3) 1 d D U P A 2
H89A H 0.458700 1.047422 0.748948 0.093 Uiso 0.53(3) 1 calc R . P A 2
C90 C 0.435(2) 0.919(3) 0.7972(18) 0.066(9) Uani 0.47(3) 1 d D U P A 1
H90A H 0.396901 0.865293 0.799058 0.080 Uiso 0.47(3) 1 calc R . P A 1
H90B H 0.453357 0.922101 0.756546 0.080 Uiso 0.47(3) 1 calc R . P A 1
C90A C 0.496(4) 0.956(4) 0.7787(12) 0.096(13) Uani 0.53(3) 1 d D U P A 2
H90C H 0.548427 0.974509 0.760182 0.115 Uiso 0.53(3) 1 calc R . P A 2
H90D H 0.460774 0.910522 0.752965 0.115 Uiso 0.53(3) 1 calc R . P A 2
C91 C 0.565(2) 1.0075(18) 0.821(3) 0.075(10) Uani 0.47(3) 1 d D U P A 1
H91A H 0.613123 1.024018 0.848564 0.090 Uiso 0.47(3) 1 calc R . P A 1
H91B H 0.584779 0.995760 0.781769 0.090 Uiso 0.47(3) 1 calc R . P A 1
C91A C 0.4192(17) 0.893(3) 0.854(3) 0.113(14) Uani 0.53(3) 1 d D U P A 2
H91C H 0.395430 0.847330 0.824301 0.136 Uiso 0.53(3) 1 calc R . P A 2
H91D H 0.417931 0.872945 0.892344 0.136 Uiso 0.53(3) 1 calc R . P A 2
C92 C 0.507(4) 1.091(3) 0.883(2) 0.088(12) Uani 0.47(3) 1 d D U P A 1
H92A H 0.474633 1.129290 0.884110 0.105 Uiso 0.47(3) 1 calc R . P A 1
H92B H 0.557674 1.116709 0.906164 0.105 Uiso 0.47(3) 1 calc R . P A 1
C92A C 0.416(4) 1.006(4) 0.904(3) 0.117(15) Uani 0.53(3) 1 d D U P A 2
H92C H 0.419479 0.974626 0.937058 0.140 Uiso 0.53(3) 1 calc R . P A 2
H92D H 0.384606 1.043133 0.918212 0.140 Uiso 0.53(3) 1 calc R . P A 2
C93 C 0.447(3) 1.053(3) 0.787(3) 0.084(11) Uani 0.47(3) 1 d D U P A 1
H93A H 0.452844 1.039258 0.744749 0.101 Uiso 0.47(3) 1 calc R . P A 1
H93B H 0.422447 1.097845 0.790669 0.101 Uiso 0.47(3) 1 calc R . P A 1
C93A C 0.364(2) 0.989(5) 0.798(3) 0.114(16) Uani 0.53(3) 1 d D U P A 2
H93C H 0.335767 0.950687 0.765221 0.137 Uiso 0.53(3) 1 calc R . P A 2
H93D H 0.337506 1.032159 0.803841 0.137 Uiso 0.53(3) 1 calc R . P A 2
C94 C 0.531(3) 1.079(3) 0.819(2) 0.080(10) Uani 0.47(3) 1 d D U P A 1
H94 H 0.569298 1.126211 0.804727 0.096 Uiso 0.47(3) 1 calc R . P A 1
C94A C 0.365(3) 0.949(3) 0.854(2) 0.107(14) Uani 0.53(3) 1 d D U P A 2
H94A H 0.308706 0.923029 0.866574 0.128 Uiso 0.53(3) 1 calc R . P A 2
C95 C 0.6216(12) 0.6407(14) 0.9455(7) 0.055(5) Uani 1 1 d . . . . .
C96 C 0.6043(19) 0.5915(15) 0.9988(8) 0.076(7) Uani 1 1 d . . . . .
H96A H 0.556647 0.544834 0.989573 0.091 Uiso 1 1 calc R . . . .
H96B H 0.651646 0.572738 1.007988 0.091 Uiso 1 1 calc R . . . .
C97 C 0.5878(19) 0.643(2) 1.0509(10) 0.085(8) Uani 1 1 d . . . . .
H97 H 0.575800 0.612178 1.085386 0.101 Uiso 1 1 calc R . . . .
C98 C 0.6599(19) 0.713(2) 1.0651(11) 0.099(10) Uani 1 1 d . . . . .
H98A H 0.707655 0.694098 1.073614 0.118 Uiso 1 1 calc R . . . .
H98B H 0.650107 0.744614 1.100588 0.118 Uiso 1 1 calc R . . . .
C99 C 0.6784(18) 0.7667(18) 1.0115(9) 0.084(8) Uani 1 1 d . . . . .
H99 H 0.725839 0.814434 1.021267 0.101 Uiso 1 1 calc R . . . .
C100 C 0.6973(14) 0.7095(16) 0.9602(9) 0.071(7) Uani 1 1 d . . . . .
H10A H 0.713295 0.738206 0.925370 0.085 Uiso 1 1 calc R . . . .
H10B H 0.742701 0.689564 0.972432 0.085 Uiso 1 1 calc R . . . .
C101 C 0.5492(18) 0.6627(17) 0.9315(10) 0.083(8) Uani 1 1 d . . . . .
H10C H 0.502798 0.614530 0.923693 0.100 Uiso 1 1 calc R . . . .
H10D H 0.557117 0.690506 0.895662 0.100 Uiso 1 1 calc R . . . .
C102 C 0.5167(17) 0.6706(18) 1.0359(11) 0.082(7) Uani 1 1 d . . . . .
H10E H 0.505523 0.704330 1.069832 0.098 Uiso 1 1 calc R . . . .
H10F H 0.468542 0.624118 1.028012 0.098 Uiso 1 1 calc R . . . .
C103 C 0.6024(19) 0.7898(16) 0.9954(13) 0.087(8) Uani 1 1 d . . . . .
H10G H 0.590276 0.824841 1.028166 0.105 Uiso 1 1 calc R . . . .
H10H H 0.612212 0.819454 0.960531 0.105 Uiso 1 1 calc R . . . .
C104 C 0.5300(15) 0.7171(17) 0.9826(9) 0.070(6) Uani 1 1 d . . . . .
H104 H 0.480296 0.732840 0.972692 0.084 Uiso 1 1 calc R . . . .
C105 C 1.0348(12) 0.7108(16) 0.7179(11) 0.069(5) Uani 1 1 d . U . . .
C106 C 1.1026(14) 0.671(2) 0.7017(18) 0.105(9) Uani 1 1 d . U . . .
H10I H 1.090496 0.641749 0.662265 0.126 Uiso 1 1 calc R . . . .
H10J H 1.105294 0.633338 0.730181 0.126 Uiso 1 1 calc R . . . .
C107 C 1.1855(15) 0.736(2) 0.7026(15) 0.101(8) Uani 1 1 d D U . . .
H107 H 1.231045 0.712599 0.694374 0.122 Uiso 1 1 calc R . . . .
C108 C 1.198(3) 0.785(3) 0.7628(19) 0.164(13) Uani 1 1 d D U . . .
H10K H 1.251179 0.826145 0.764206 0.197 Uiso 1 1 calc R . . . .
H10L H 1.200438 0.749864 0.793383 0.197 Uiso 1 1 calc R . . . .
C109 C 1.136(2) 0.822(3) 0.775(3) 0.149(11) Uani 1 1 d . U . . .
H109 H 1.147169 0.852799 0.814989 0.179 Uiso 1 1 calc R . . . .
C110 C 1.055(2) 0.758(2) 0.7742(17) 0.115(9) Uani 1 1 d . U . . .
H11A H 1.056661 0.723212 0.804938 0.138 Uiso 1 1 calc R . . . .
H11B H 1.011483 0.783794 0.783509 0.138 Uiso 1 1 calc R . . . .
C111 C 1.0288(18) 0.760(2) 0.6699(19) 0.108(8) Uani 1 1 d . U . . .
H11C H 0.981778 0.781831 0.676243 0.129 Uiso 1 1 calc R . . . .
H11D H 1.019110 0.726999 0.631997 0.129 Uiso 1 1 calc R . . . .
C112 C 1.176(2) 0.790(3) 0.654(2) 0.127(11) Uani 1 1 d . U . . .
H11E H 1.228320 0.830682 0.651543 0.153 Uiso 1 1 calc R . . . .
H11F H 1.163445 0.757047 0.616216 0.153 Uiso 1 1 calc R . . . .
C113 C 1.125(2) 0.877(3) 0.729(2) 0.155(12) Uani 1 1 d D U . . .
H11G H 1.175084 0.921474 0.728545 0.186 Uiso 1 1 calc R . . . .
H11H H 1.079623 0.898821 0.739143 0.186 Uiso 1 1 calc R . . . .
C114 C 1.1079(17) 0.8310(19) 0.6672(18) 0.121(9) Uani 1 1 d D U . . .
H114 H 1.102950 0.865791 0.636423 0.145 Uiso 1 1 calc R . . . .
C115 C 0.8537(14) 0.4022(12) 0.8613(12) 0.071(7) Uani 1 1 d . . . . .
C116 C 0.814(3) 0.363(2) 0.9107(15) 0.125(14) Uani 1 1 d . . . . .
H11I H 0.764612 0.379994 0.918878 0.150 Uiso 1 1 calc R . . . .
H11J H 0.851065 0.380637 0.945842 0.150 Uiso 1 1 calc R . . . .
C117 C 0.789(3) 0.269(2) 0.8995(18) 0.127(11) Uani 1 1 d . U . . .
H117 H 0.760353 0.243420 0.933282 0.152 Uiso 1 1 calc R . . . .
C118 C 0.867(3) 0.255(3) 0.8936(19) 0.133(12) Uani 1 1 d . U . . .
H11K H 0.860021 0.197474 0.888218 0.159 Uiso 1 1 calc R . . . .
H11L H 0.900196 0.276662 0.930287 0.159 Uiso 1 1 calc R . . . .
C119 C 0.913(2) 0.292(2) 0.8432(16) 0.124(9) Uani 1 1 d D U . . .
H119 H 0.964960 0.278044 0.839629 0.149 Uiso 1 1 calc R . . . .
C120 C 0.929(2) 0.3782(18) 0.8580(18) 0.108(11) Uani 1 1 d . . . . .
H12A H 0.963451 0.406241 0.827917 0.129 Uiso 1 1 calc R . . . .
H12B H 0.959673 0.394016 0.896140 0.129 Uiso 1 1 calc R . . . .
C121 C 0.8048(17) 0.3768(18) 0.8066(12) 0.082(7) Uani 1 1 d . . . . .
H12C H 0.835947 0.400368 0.773533 0.098 Uiso 1 1 calc R . . . .
H12D H 0.754828 0.394179 0.809200 0.098 Uiso 1 1 calc R . . . .
C122 C 0.740(2) 0.245(2) 0.8459(18) 0.112(11) Uani 1 1 d . . . . .
H12E H 0.688670 0.258758 0.851202 0.134 Uiso 1 1 calc R . . . .
H12F H 0.727329 0.187047 0.836826 0.134 Uiso 1 1 calc R . . . .
C123 C 0.861(3) 0.263(2) 0.7859(15) 0.141(10) Uani 1 1 d D U . . .
H12G H 0.888478 0.290304 0.752922 0.169 Uiso 1 1 calc R . . . .
H12H H 0.850017 0.205632 0.776587 0.169 Uiso 1 1 calc R . . . .
C124 C 0.782(3) 0.284(2) 0.7965(14) 0.112(9) Uani 1 1 d . U . . .
H124 H 0.746032 0.265496 0.760443 0.135 Uiso 1 1 calc R . . . .
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
Au4 Au1 Au3 56.21(2) . . ?
Au4 Au1 Au7 117.48(3) . . ?
Au6 Au1 Au3 117.03(3) . . ?
Au6 Au1 Au4 90.10(3) . . ?
Au6 Au1 Au7 56.29(2) . . ?
Au7 Au1 Au3 91.46(3) . . ?
Pd1 Au1 Au3 58.15(3) . . ?
Pd1 Au1 Au4 58.53(3) . . ?
Pd1 Au1 Au6 58.89(3) . . ?
Pd1 Au1 Au7 58.97(3) . . ?
P1 Au1 Au3 123.29(13) . . ?
P1 Au1 Au4 122.63(11) . . ?
P1 Au1 Au6 119.68(13) . . ?
P1 Au1 Au7 119.85(11) . . ?
P1 Au1 Pd1 178.42(13) . . ?
Au3 Au2 Au7 82.99(3) . . ?
S1 Au2 Au3 49.85(11) . . ?
S1 Au2 Au7 130.62(12) . . ?
S4 Au2 Au3 130.65(13) . . ?
S4 Au2 Au7 49.69(13) . . ?
S4 Au2 S1 179.33(18) . . ?
Au1 Au3 Au2 79.57(3) . . ?
Au4 Au3 Au1 61.56(3) . . ?
Au4 Au3 Au2 137.47(3) . . ?
Au4 Au3 Au9 61.26(2) . . ?
Au4 Au3 Pd1 60.41(3) . . ?
Au9 Au3 Au1 107.48(3) . . ?
Au9 Au3 Au2 121.76(3) . . ?
Pd1 Au3 Au1 58.01(3) . . ?
Pd1 Au3 Au2 85.36(3) . . ?
Pd1 Au3 Au9 56.83(3) . . ?
S1 Au3 Au1 109.46(12) . . ?
S1 Au3 Au2 48.35(11) . . ?
S1 Au3 Au4 159.09(12) . . ?
S1 Au3 Au9 137.58(12) . . ?
S1 Au3 Pd1 133.34(11) . . ?
Au1 Au4 Au5 80.20(3) . . ?
Au3 Au4 Au1 62.23(3) . . ?
Au3 Au4 Au5 139.45(3) . . ?
Au3 Au4 Au9 62.06(2) . . ?
Au3 Au4 Pd1 60.17(3) . . ?
Au9 Au4 Au1 108.57(3) . . ?
Au9 Au4 Au5 122.93(3) . . ?
Pd1 Au4 Au1 58.16(3) . . ?
Pd1 Au4 Au5 88.04(3) . . ?
Pd1 Au4 Au9 57.01(3) . . ?
S2 Au4 Au1 109.29(11) . . ?
S2 Au4 Au3 157.57(11) . . ?
S2 Au4 Au5 47.78(11) . . ?
S2 Au4 Au9 137.38(11) . . ?
S2 Au4 Pd1 135.53(12) . . ?
Au4 Au5 Au6 80.37(3) . . ?
S2 Au5 Au4 48.96(11) . . ?
S2 Au5 Au6 127.45(11) . . ?
S2 Au5 S3 176.48(16) . . ?
S3 Au5 Au4 128.11(13) . . ?
S3 Au5 Au6 49.16(12) . . ?
Au1 Au6 Au5 80.18(3) . . ?
Au1 Au6 Au11 108.23(3) . . ?
Au7 Au6 Au1 62.07(3) . . ?
Au7 Au6 Au5 139.42(3) . . ?
Au7 Au6 Au11 62.82(3) . . ?
Au7 Au6 Pd1 60.79(3) . . ?
Au11 Au6 Au5 121.98(3) . . ?
Pd1 Au6 Au1 58.19(3) . . ?
Pd1 Au6 Au5 87.66(3) . . ?
Pd1 Au6 Au11 56.43(3) . . ?
S3 Au6 Au1 123.23(13) . . ?
S3 Au6 Au5 47.65(12) . . ?
S3 Au6 Au7 172.56(12) . . ?
S3 Au6 Au11 117.06(13) . . ?
S3 Au6 Pd1 125.95(12) . . ?
Au1 Au7 Au2 79.23(3) . . ?
Au1 Au7 Au11 107.02(3) . . ?
Au6 Au7 Au1 61.64(3) . . ?
Au6 Au7 Au2 136.79(3) . . ?
Au6 Au7 Au11 61.59(3) . . ?
Au6 Au7 Pd1 60.44(3) . . ?
Au11 Au7 Au2 119.71(4) . . ?
Pd1 Au7 Au1 57.95(3) . . ?
Pd1 Au7 Au2 84.24(4) . . ?
Pd1 Au7 Au11 55.95(3) . . ?
S4 Au7 Au1 123.35(12) . . ?
S4 Au7 Au2 47.55(12) . . ?
S4 Au7 Au6 175.00(12) . . ?
S4 Au7 Au11 114.79(13) . . ?
S4 Au7 Pd1 121.11(13) . . ?
Au9 Au8 Au11 106.81(3) . . ?
Au9 Au8 Au12 109.87(3) . . ?
Au10 Au8 Au9 62.57(3) . . ?
Au10 Au8 Au11 61.39(3) . . ?
Au10 Au8 Au12 96.13(3) . . ?
Au11 Au8 Au12 119.10(3) . . ?
Pd1 Au8 Au9 56.55(3) . . ?
Pd1 Au8 Au10 60.14(3) . . ?
Pd1 Au8 Au11 56.42(3) . . ?
Pd1 Au8 Au12 155.71(4) . . ?
S5 Au8 Au9 116.26(12) . . ?
S5 Au8 Au10 143.24(14) . . ?
S5 Au8 Au11 136.86(12) . . ?
S5 Au8 Au12 48.00(14) . . ?
S5 Au8 Pd1 153.62(14) . . ?
Au3 Au9 Au8 91.94(3) . . ?
Au3 Au9 Au10 117.13(3) . . ?
Au4 Au9 Au3 56.68(2) . . ?
Au4 Au9 Au8 117.66(3) . . ?
Au4 Au9 Au10 90.00(3) . . ?
Au8 Au9 Au10 55.66(2) . . ?
Pd1 Au9 Au3 59.04(3) . . ?
Pd1 Au9 Au4 59.48(3) . . ?
Pd1 Au9 Au8 58.19(3) . . ?
Pd1 Au9 Au10 58.09(3) . . ?
P2 Au9 Au3 117.61(11) . . ?
P2 Au9 Au4 116.79(11) . . ?
P2 Au9 Au8 125.55(11) . . ?
P2 Au9 Au10 125.11(11) . . ?
P2 Au9 Pd1 175.77(11) . . ?
Au8 Au10 Au9 61.77(2) . . ?
Au8 Au10 Au11 62.52(3) . . ?
Au8 Au10 Au13 96.02(3) . . ?
Au8 Au10 Pd1 59.85(3) . . ?
Au9 Au10 Au13 108.69(3) . . ?
Au11 Au10 Au9 107.05(3) . . ?
Au11 Au10 Au13 120.29(3) . . ?
Pd1 Au10 Au9 56.21(3) . . ?
Pd1 Au10 Au11 56.71(3) . . ?
Pd1 Au10 Au13 155.06(5) . . ?
S6 Au10 Au8 142.33(15) . . ?
S6 Au10 Au9 114.82(13) . . ?
S6 Au10 Au11 138.07(13) . . ?
S6 Au10 Au13 47.57(15) . . ?
S6 Au10 Pd1 153.44(14) . . ?
Au6 Au11 Au7 55.59(3) . . ?
Au6 Au11 Au8 117.41(3) . . ?
Au8 Au11 Au7 92.60(3) . . ?
Au10 Au11 Au6 90.23(3) . . ?
Au10 Au11 Au7 117.75(3) . . ?
Au10 Au11 Au8 56.09(3) . . ?
Pd1 Au11 Au6 59.28(3) . . ?
Pd1 Au11 Au7 59.07(3) . . ?
Pd1 Au11 Au8 58.15(3) . . ?
Pd1 Au11 Au10 58.73(3) . . ?
P3 Au11 Au6 117.43(15) . . ?
P3 Au11 Au7 117.23(14) . . ?
P3 Au11 Au8 125.14(15) . . ?
P3 Au11 Au10 124.83(14) . . ?
P3 Au11 Pd1 175.85(15) . . ?
Au8 Au12 Au13 84.20(3) . . ?
S5 Au12 Au8 49.50(12) . . ?
S5 Au12 Au13 132.76(12) . . ?
S5 Au12 S7 174.9(2) . . ?
S7 Au12 Au8 127.08(18) . . ?
S7 Au12 Au13 43.17(17) . . ?
Au10 Au13 Au12 83.64(3) . . ?
S6 Au13 Au10 48.94(12) . . ?
S6 Au13 Au12 131.74(12) . . ?
S7 Au13 Au10 126.78(16) . . ?
S7 Au13 Au12 43.54(16) . . ?
S7 Au13 S6 174.9(2) . . ?
Au1 Pd1 Au3 63.84(3) . . ?
Au1 Pd1 Au4 63.31(3) . . ?
Au1 Pd1 Au6 62.92(4) . . ?
Au1 Pd1 Au7 63.08(3) . . ?
Au3 Pd1 Au4 59.42(3) . . ?
Au3 Pd1 Au6 126.76(5) . . ?
Au3 Pd1 Au7 97.33(4) . . ?
Au4 Pd1 Au6 95.25(4) . . ?
Au4 Pd1 Au7 126.38(5) . . ?
Au6 Pd1 Au7 58.77(3) . . ?
Au8 Pd1 Au1 152.41(5) . . ?
Au8 Pd1 Au3 99.16(5) . . ?
Au8 Pd1 Au4 128.73(5) . . ?
Au8 Pd1 Au6 129.70(5) . . ?
Au8 Pd1 Au7 100.50(4) . . ?
Au8 Pd1 Au10 60.01(3) . . ?
Au9 Pd1 Au1 118.64(5) . . ?
Au9 Pd1 Au3 64.13(3) . . ?
Au9 Pd1 Au4 63.50(3) . . ?
Au9 Pd1 Au6 148.54(5) . . ?
Au9 Pd1 Au7 152.45(5) . . ?
Au9 Pd1 Au8 65.26(4) . . ?
Au9 Pd1 Au10 65.69(3) . . ?
Au10 Pd1 Au1 147.58(5) . . ?
Au10 Pd1 Au3 129.81(5) . . ?
Au10 Pd1 Au4 96.65(4) . . ?
Au10 Pd1 Au6 96.41(4) . . ?
Au10 Pd1 Au7 129.47(5) . . ?
Au11 Pd1 Au1 119.14(5) . . ?
Au11 Pd1 Au3 151.95(5) . . ?
Au11 Pd1 Au4 148.55(5) . . ?
Au11 Pd1 Au6 64.28(3) . . ?
Au11 Pd1 Au7 64.98(3) . . ?
Au11 Pd1 Au8 65.44(4) . . ?
Au11 Pd1 Au9 122.15(5) . . ?
Au11 Pd1 Au10 64.56(3) . . ?
Au2 S1 Au3 81.80(15) . . ?
C55 S1 Au2 106.0(6) . . ?
C55 S1 Au3 112.4(6) . . ?
Au5 S2 Au4 83.26(14) . . ?
C65 S2 Au4 111.3(6) . . ?
C65 S2 Au5 109.3(6) . . ?
Au5 S3 Au6 83.19(16) . . ?
C75 S3 Au5 108.4(7) . . ?
C75 S3 Au6 107.2(7) . . ?
Au2 S4 Au7 82.76(15) . . ?
C85 S4 Au2 107.8(6) . . ?
C85 S4 Au7 116.0(6) . . ?
Au12 S5 Au8 82.50(17) . . ?
C95 S5 Au8 108.2(7) . . ?
C95 S5 Au12 113.0(6) . . ?
Au13 S6 Au10 83.49(18) . . ?
C105 S6 Au10 111.5(8) . . ?
C105 S6 Au13 112.6(9) . . ?
Au13 S7 Au12 93.3(2) . . ?
C115 S7 Au12 107.6(8) . . ?
C115 S7 Au13 106.8(9) . . ?
C1 P1 Au1 114.6(6) . . ?
C7 P1 Au1 112.4(6) . . ?
C7 P1 C1 105.0(10) . . ?
C13 P1 Au1 116.5(6) . . ?
C13 P1 C1 102.1(8) . . ?
C13 P1 C7 105.0(9) . . ?
C19 P2 Au9 112.3(7) . . ?
C19 P2 C25 105.3(9) . . ?
C19 P2 C31 104.0(8) . . ?
C25 P2 Au9 115.9(6) . . ?
C31 P2 Au9 116.8(6) . . ?
C31 P2 C25 100.9(8) . . ?
C37 P3 Au11 116.2(7) . . ?
C37 P3 C49 102.8(10) . . ?
C43 P3 Au11 112.2(7) . . ?
C43 P3 C37 105.9(10) . . ?
C43 P3 C49 104.5(10) . . ?
C49 P3 Au11 114.0(7) . . ?
C2 C1 P1 118.3(17) . . ?
C6 C1 P1 122.4(17) . . ?
C6 C1 C2 119(2) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 122(3) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 121.2 . . ?
C4 C3 C2 118(3) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 123(2) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117(3) . . ?
C6 C5 H5 121.4 . . ?
C1 C6 C5 121(2) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 P1 117.2(15) . . ?
C8 C7 C12 119.8(18) . . ?
C12 C7 P1 123.0(15) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122(2) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 122.0 . . ?
C11 C10 C9 116.0(19) . . ?
C11 C10 H10 122.0 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122(2) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(19) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 P1 122.6(17) . . ?
C14 C13 C18 122(2) . . ?
C18 C13 P1 115.9(13) . . ?
C13 C14 H14 121.4 . . ?
C13 C14 C15 117(2) . . ?
C15 C14 H14 121.4 . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 123(2) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 121.4 . . ?
C18 C17 C16 117(3) . . ?
C18 C17 H17 121.4 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121(2) . . ?
C17 C18 H18 119.4 . . ?
C20 C19 P2 124.0(14) . . ?
C20 C19 C24 120.0(18) . . ?
C24 C19 P2 116.0(15) . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C21 117.5(17) . . ?
C21 C20 H20 121.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 121.4 . . ?
C23 C22 C21 117(3) . . ?
C23 C22 H22 121.4 . . ?
C22 C23 H23 116.1 . . ?
C22 C23 C24 128(3) . . ?
C24 C23 H23 116.1 . . ?
C19 C24 H24 121.3 . . ?
C23 C24 C19 117(2) . . ?
C23 C24 H24 121.3 . . ?
C26 C25 P2 123.5(16) . . ?
C30 C25 P2 116.2(14) . . ?
C30 C25 C26 120.3(19) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122(2) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118(2) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122(2) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 121.7 . . ?
C30 C29 C28 117(2) . . ?
C30 C29 H29 121.7 . . ?
C25 C30 C29 120(2) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 P2 121.9(14) . . ?
C36 C31 P2 119.3(13) . . ?
C36 C31 C32 118.9(16) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.3(19) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121(2) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(18) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(16) . . ?
C36 C35 H35 120.5 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(16) . . ?
C35 C36 H36 119.4 . . ?
C38 C37 P3 121.7(19) . . ?
C42 C37 P3 120.1(17) . . ?
C42 C37 C38 118(2) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119(3) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 120(3) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121(3) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121(3) . . ?
C42 C41 H41 119.5 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 121(2) . . ?
C41 C42 H42 119.7 . . ?
C44 C43 P3 121.5(16) . . ?
C44 C43 C48 117(2) . . ?
C48 C43 P3 121.7(18) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121(2) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 118.4 . . ?
C44 C45 C46 123(2) . . ?
C46 C45 H45 118.4 . . ?
C45 C46 H46 122.8 . . ?
C45 C46 C47 114(3) . . ?
C47 C46 H46 122.8 . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 122(3) . . ?
C48 C47 H47 119.1 . . ?
C43 C48 H48 118.9 . . ?
C47 C48 C43 122(2) . . ?
C47 C48 H48 118.9 . . ?
C50 C49 P3 118.9(17) . . ?
C54 C49 P3 120.0(18) . . ?
C54 C49 C50 121(2) . . ?
C49 C50 H50 122.1 . . ?
C51 C50 C49 116(2) . . ?
C51 C50 H50 122.1 . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 122(2) . . ?
C52 C51 H51 119.1 . . ?
C51 C52 H52 118.9 . . ?
C51 C52 C53 122(3) . . ?
C53 C52 H52 118.9 . . ?
C52 C53 H53 122.0 . . ?
C52 C53 C54 116(3) . . ?
C54 C53 H53 122.0 . . ?
C49 C54 C53 123(2) . . ?
C49 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
C56 C55 S1 111.7(14) . . ?
C56 C55 C60 109(2) . . ?
C56 C55 C61 113(2) . . ?
C60 C55 S1 107.5(16) . . ?
C61 C55 S1 105.5(15) . . ?
C61 C55 C60 110.8(18) . . ?
C55 C56 H56A 110.0 . . ?
C55 C56 H56B 110.0 . . ?
C55 C56 C57 108(2) . . ?
H56A C56 H56B 108.4 . . ?
C57 C56 H56A 110.0 . . ?
C57 C56 H56B 110.0 . . ?
C56 C57 H57 109.3 . . ?
C56 C57 C58 111(3) . . ?
C56 C57 C62 112(3) . . ?
C58 C57 H57 109.3 . . ?
C62 C57 H57 109.3 . . ?
C62 C57 C58 107(3) . . ?
C57 C58 H58A 110.2 . . ?
C57 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?
C59 C58 C57 108(2) . . ?
C59 C58 H58A 110.2 . . ?
C59 C58 H58B 110.2 . . ?
C58 C59 H59 108.7 . . ?
C58 C59 C60 110(2) . . ?
C58 C59 C63 112(3) . . ?
C60 C59 H59 108.7 . . ?
C63 C59 H59 108.7 . . ?
C63 C59 C60 108(2) . . ?
C55 C60 H60A 110.1 . . ?
C55 C60 H60B 110.1 . . ?
C59 C60 C55 108(2) . . ?
C59 C60 H60A 110.1 . . ?
C59 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
C55 C61 H61A 110.1 . . ?
C55 C61 H61B 110.1 . . ?
C55 C61 C64 108(2) . . ?
H61A C61 H61B 108.4 . . ?
C64 C61 H61A 110.1 . . ?
C64 C61 H61B 110.1 . . ?
C57 C62 H62A 109.6 . . ?
C57 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C64 C62 C57 110(3) . . ?
C64 C62 H62A 109.6 . . ?
C64 C62 H62B 109.6 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C64 C63 C59 111(2) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C61 C64 H64 110.6 . . ?
C62 C64 C61 105(2) . . ?
C62 C64 H64 110.6 . . ?
C63 C64 C61 105(3) . . ?
C63 C64 C62 115(3) . . ?
C63 C64 H64 110.6 . . ?
C66 C65 S2 115.6(12) . . ?
C66 C65 C70 108.2(15) . . ?
C66 C65 C71 109.2(15) . . ?
C70 C65 S2 108.7(11) . . ?
C71 C65 S2 108.0(13) . . ?
C71 C65 C70 106.8(15) . . ?
C65 C66 H66A 108.9 . . ?
C65 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C67 C66 C65 113.5(16) . . ?
C67 C66 H66A 108.9 . . ?
C67 C66 H66B 108.9 . . ?
C66 C67 H67 110.8 . . ?
C66 C67 C68 108.4(15) . . ?
C66 C67 C72 106.2(17) . . ?
C68 C67 H67 110.8 . . ?
C68 C67 C72 109.6(18) . . ?
C72 C67 H67 110.8 . . ?
C67 C68 H68A 109.1 . . ?
C67 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 C67 112.6(18) . . ?
C69 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C68 C69 H69 110.5 . . ?
C68 C69 C70 109.1(16) . . ?
C68 C69 C73 107.7(18) . . ?
C70 C69 H69 110.5 . . ?
C70 C69 C73 108.5(17) . . ?
C73 C69 H69 110.5 . . ?
C65 C70 H70A 109.6 . . ?
C65 C70 H70B 109.6 . . ?
C69 C70 C65 110.1(13) . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H70A C70 H70B 108.2 . . ?
C65 C71 H71A 109.5 . . ?
C65 C71 H71B 109.5 . . ?
H71A C71 H71B 108.1 . . ?
C74 C71 C65 110.6(17) . . ?
C74 C71 H71A 109.5 . . ?
C74 C71 H71B 109.5 . . ?
C67 C72 H72A 110.2 . . ?
C67 C72 H72B 110.2 . . ?
H72A C72 H72B 108.5 . . ?
C74 C72 C67 107.3(16) . . ?
C74 C72 H72A 110.2 . . ?
C74 C72 H72B 110.2 . . ?
C69 C73 H73A 109.7 . . ?
C69 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C74 C73 C69 109.9(18) . . ?
C74 C73 H73A 109.7 . . ?
C74 C73 H73B 109.7 . . ?
C71 C74 C72 111(2) . . ?
C71 C74 C73 110.8(18) . . ?
C71 C74 H74 108.2 . . ?
C72 C74 C73 111(2) . . ?
C72 C74 H74 108.2 . . ?
C73 C74 H74 108.2 . . ?
C76 C75 S3 103.3(16) . . ?
C80 C75 S3 107.8(15) . . ?
C80 C75 C76 109.6(18) . . ?
C80 C75 C81 112.0(19) . . ?
C81 C75 S3 110.9(13) . . ?
C81 C75 C76 112.8(18) . . ?
C75 C76 H76A 110.4 . . ?
C75 C76 H76B 110.4 . . ?
C75 C76 C77 106.7(19) . . ?
H76A C76 H76B 108.6 . . ?
C77 C76 H76A 110.4 . . ?
C77 C76 H76B 110.4 . . ?
C76 C77 H77 108.8 . . ?
C76 C77 C78 109.2(16) . . ?
C78 C77 H77 108.8 . . ?
C82 C77 C76 110.3(19) . . ?
C82 C77 H77 108.8 . . ?
C82 C77 C78 111(2) . . ?
C77 C78 H78A 110.2 . . ?
C77 C78 H78B 110.2 . . ?
H78A C78 H78B 108.5 . . ?
C79 C78 C77 107.6(17) . . ?
C79 C78 H78A 110.2 . . ?
C79 C78 H78B 110.2 . . ?
C78 C79 H79 109.4 . . ?
C78 C79 C80 109(2) . . ?
C80 C79 H79 109.4 . . ?
C83 C79 C78 110.5(18) . . ?
C83 C79 H79 109.4 . . ?
C83 C79 C80 109.1(18) . . ?
C75 C80 C79 109.0(17) . . ?
C75 C80 H80A 109.9 . . ?
C75 C80 H80B 109.9 . . ?
C79 C80 H80A 109.9 . . ?
C79 C80 H80B 109.9 . . ?
H80A C80 H80B 108.3 . . ?
C75 C81 H81A 110.4 . . ?
C75 C81 H81B 110.4 . . ?
C75 C81 C84 106.6(17) . . ?
H81A C81 H81B 108.6 . . ?
C84 C81 H81A 110.4 . . ?
C84 C81 H81B 110.4 . . ?
C77 C82 H82A 109.6 . . ?
C77 C82 H82B 109.6 . . ?
C77 C82 C84 110(2) . . ?
H82A C82 H82B 108.1 . . ?
C84 C82 H82A 109.6 . . ?
C84 C82 H82B 109.6 . . ?
C79 C83 H83A 109.7 . . ?
C79 C83 H83B 109.7 . . ?
C79 C83 C84 109.7(18) . . ?
H83A C83 H83B 108.2 . . ?
C84 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
C81 C84 C83 105.4(19) . . ?
C81 C84 H84 110.0 . . ?
C82 C84 C81 112.9(19) . . ?
C82 C84 C83 108.3(18) . . ?
C82 C84 H84 110.0 . . ?
C83 C84 H84 110.0 . . ?
C86 C85 S4 107.1(19) . . ?
C86 C85 C91 105(4) . . ?
C86A C85 S4 109.2(19) . . ?
C86A C85 C90A 114(4) . . ?
C86A C85 C91A 113(4) . . ?
C90 C85 S4 118.3(19) . . ?
C90 C85 C86 114(3) . . ?
C90 C85 C91 100(3) . . ?
C90A C85 S4 112.6(18) . . ?
C90A C85 C91A 99(4) . . ?
C91 C85 S4 110.6(19) . . ?
C91A C85 S4 109(2) . . ?
C85 C86 H86A 109.1 . . ?
C85 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
C87 C86 C85 112(3) . . ?
C87 C86 H86A 109.1 . . ?
C87 C86 H86B 109.1 . . ?
C85 C86A H86C 109.8 . . ?
C85 C86A H86D 109.8 . . ?
C85 C86A C87A 110(3) . . ?
H86C C86A H86D 108.2 . . ?
C87A C86A H86C 109.8 . . ?
C87A C86A H86D 109.8 . . ?
C86 C87 H87 112.8 . . ?
C86 C87 C88 104(5) . . ?
C86 C87 C92 113(5) . . ?
C88 C87 H87 112.8 . . ?
C88 C87 C92 100(5) . . ?
C92 C87 H87 112.8 . . ?
C86A C87A H87A 114.1 . . ?
C88A C87A C86A 100(5) . . ?
C88A C87A H87A 114.1 . . ?
C92A C87A C86A 105(5) . . ?
C92A C87A H87A 114.1 . . ?
C92A C87A C88A 108(5) . . ?
C87 C88 H88A 109.3 . . ?
C87 C88 H88B 109.3 . . ?
H88A C88 H88B 107.9 . . ?
C89 C88 C87 112(4) . . ?
C89 C88 H88A 109.3 . . ?
C89 C88 H88B 109.3 . . ?
C87A C88A H88C 108.8 . . ?
C87A C88A H88D 108.8 . . ?
H88C C88A H88D 107.7 . . ?
C89A C88A C87A 114(5) . . ?
C89A C88A H88C 108.8 . . ?
C89A C88A H88D 108.8 . . ?
C88 C89 H89 109.3 . . ?
C88 C89 C90 114(4) . . ?
C90 C89 H89 109.3 . . ?
C93 C89 C88 114(5) . . ?
C93 C89 H89 109.3 . . ?
C93 C89 C90 101(4) . . ?
C88A C89A H89A 107.5 . . ?
C90A C89A C88A 108(5) . . ?
C90A C89A H89A 107.5 . . ?
C90A C89A C93A 110(5) . . ?
C93A C89A C88A 116(5) . . ?
C93A C89A H89A 107.5 . . ?
C85 C90 C89 111(3) . . ?
C85 C90 H90A 109.4 . . ?
C85 C90 H90B 109.4 . . ?
C89 C90 H90A 109.4 . . ?
C89 C90 H90B 109.4 . . ?
H90A C90 H90B 108.0 . . ?
C85 C90A H90C 110.0 . . ?
C85 C90A H90D 110.0 . . ?
C89A C90A C85 109(3) . . ?
C89A C90A H90C 110.0 . . ?
C89A C90A H90D 110.0 . . ?
H90C C90A H90D 108.4 . . ?
C85 C91 H91A 107.8 . . ?
C85 C91 H91B 107.8 . . ?
H91A C91 H91B 107.1 . . ?
C94 C91 C85 118(3) . . ?
C94 C91 H91A 107.8 . . ?
C94 C91 H91B 107.8 . . ?
C85 C91A H91C 108.3 . . ?
C85 C91A H91D 108.3 . . ?
H91C C91A H91D 107.4 . . ?
C94A C91A C85 116(3) . . ?
C94A C91A H91C 108.3 . . ?
C94A C91A H91D 108.3 . . ?
C87 C92 H92A 107.1 . . ?
C87 C92 H92B 107.1 . . ?
H92A C92 H92B 106.8 . . ?
C94 C92 C87 121(5) . . ?
C94 C92 H92A 107.1 . . ?
C94 C92 H92B 107.1 . . ?
C87A C92A H92C 106.9 . . ?
C87A C92A H92D 106.9 . . ?
H92C C92A H92D 106.7 . . ?
C94A C92A C87A 122(5) . . ?
C94A C92A H92C 106.9 . . ?
C94A C92A H92D 106.9 . . ?
C89 C93 H93A 109.5 . . ?
C89 C93 H93B 109.5 . . ?
H93A C93 H93B 108.1 . . ?
C94 C93 C89 111(4) . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C89A C93A H93C 111.1 . . ?
C89A C93A H93D 111.1 . . ?
C89A C93A C94A 103(4) . . ?
H93C C93A H93D 109.1 . . ?
C94A C93A H93C 111.1 . . ?
C94A C93A H93D 111.1 . . ?
C91 C94 H94 114.2 . . ?
C92 C94 C91 101(4) . . ?
C92 C94 H94 114.2 . . ?
C93 C94 C91 111(4) . . ?
C93 C94 C92 101(5) . . ?
C93 C94 H94 114.2 . . ?
C91A C94A C92A 93(5) . . ?
C91A C94A C93A 115(5) . . ?
C91A C94A H94A 111.9 . . ?
C92A C94A C93A 112(5) . . ?
C92A C94A H94A 111.9 . . ?
C93A C94A H94A 111.9 . . ?
C96 C95 S5 107.5(16) . . ?
C100 C95 S5 111.7(14) . . ?
C100 C95 C96 108.4(17) . . ?
C101 C95 S5 105.8(14) . . ?
C101 C95 C96 108(2) . . ?
C101 C95 C100 115(2) . . ?
C95 C96 H96A 110.0 . . ?
C95 C96 H96B 110.0 . . ?
H96A C96 H96B 108.3 . . ?
C97 C96 C95 109(2) . . ?
C97 C96 H96A 110.0 . . ?
C97 C96 H96B 110.0 . . ?
C96 C97 H97 109.5 . . ?
C98 C97 C96 110(2) . . ?
C98 C97 H97 109.5 . . ?
C102 C97 C96 109(2) . . ?
C102 C97 H97 109.5 . . ?
C102 C97 C98 110(3) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 C99 111(2) . . ?
H98A C98 H98B 108.0 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
C98 C99 H99 111.4 . . ?
C100 C99 C98 103(2) . . ?
C100 C99 H99 111.4 . . ?
C103 C99 C98 109(2) . . ?
C103 C99 H99 111.4 . . ?
C103 C99 C100 110(2) . . ?
C95 C100 C99 108.6(19) . . ?
C95 C100 H10A 110.0 . . ?
C95 C100 H10B 110.0 . . ?
C99 C100 H10A 110.0 . . ?
C99 C100 H10B 110.0 . . ?
H10A C100 H10B 108.3 . . ?
C95 C101 H10C 109.5 . . ?
C95 C101 H10D 109.5 . . ?
C95 C101 C104 110.5(17) . . ?
H10C C101 H10D 108.1 . . ?
C104 C101 H10C 109.5 . . ?
C104 C101 H10D 109.5 . . ?
C97 C102 H10E 109.1 . . ?
C97 C102 H10F 109.1 . . ?
C97 C102 C104 112(2) . . ?
H10E C102 H10F 107.9 . . ?
C104 C102 H10E 109.1 . . ?
C104 C102 H10F 109.1 . . ?
C99 C103 H10G 109.4 . . ?
C99 C103 H10H 109.4 . . ?
H10G C103 H10H 108.0 . . ?
C104 C103 C99 111(2) . . ?
C104 C103 H10G 109.4 . . ?
C104 C103 H10H 109.4 . . ?
C101 C104 H104 110.5 . . ?
C102 C104 C101 107(2) . . ?
C102 C104 H104 110.5 . . ?
C103 C104 C101 109(2) . . ?
C103 C104 C102 109(2) . . ?
C103 C104 H104 110.5 . . ?
C106 C105 S6 106.1(19) . . ?
C110 C105 S6 116(2) . . ?
C110 C105 C106 110(3) . . ?
C110 C105 C111 111(3) . . ?
C111 C105 S6 106.3(18) . . ?
C111 C105 C106 107(3) . . ?
C105 C106 H10I 109.9 . . ?
C105 C106 H10J 109.9 . . ?
C105 C106 C107 109(3) . . ?
H10I C106 H10J 108.3 . . ?
C107 C106 H10I 109.9 . . ?
C107 C106 H10J 109.9 . . ?
C106 C107 H107 111.2 . . ?
C108 C107 C106 108(3) . . ?
C108 C107 H107 111.2 . . ?
C108 C107 C112 109(4) . . ?
C112 C107 C106 106(3) . . ?
C112 C107 H107 111.2 . . ?
C107 C108 H10K 109.0 . . ?
C107 C108 H10L 109.0 . . ?
C107 C108 C109 113(4) . . ?
H10K C108 H10L 107.8 . . ?
C109 C108 H10K 109.0 . . ?
C109 C108 H10L 109.0 . . ?
C108 C109 H109 109.9 . . ?
C108 C109 C110 109(4) . . ?
C108 C109 C113 113(5) . . ?
C110 C109 H109 109.9 . . ?
C110 C109 C113 105(4) . . ?
C113 C109 H109 109.9 . . ?
C105 C110 C109 113(3) . . ?
C105 C110 H11A 109.0 . . ?
C105 C110 H11B 109.0 . . ?
C109 C110 H11A 109.0 . . ?
C109 C110 H11B 109.0 . . ?
H11A C110 H11B 107.8 . . ?
C105 C111 H11C 109.2 . . ?
C105 C111 H11D 109.2 . . ?
C105 C111 C114 112(3) . . ?
H11C C111 H11D 107.9 . . ?
C114 C111 H11C 109.2 . . ?
C114 C111 H11D 109.2 . . ?
C107 C112 H11E 109.1 . . ?
C107 C112 H11F 109.1 . . ?
H11E C112 H11F 107.8 . . ?
C114 C112 C107 113(3) . . ?
C114 C112 H11E 109.1 . . ?
C114 C112 H11F 109.1 . . ?
C109 C113 H11G 109.4 . . ?
C109 C113 H11H 109.4 . . ?
C109 C113 C114 111(4) . . ?
H11G C113 H11H 108.0 . . ?
C114 C113 H11G 109.4 . . ?
C114 C113 H11H 109.4 . . ?
C111 C114 C113 107(3) . . ?
C111 C114 H114 112.1 . . ?
C112 C114 C111 104(3) . . ?
C112 C114 C113 108(3) . . ?
C112 C114 H114 112.1 . . ?
C113 C114 H114 112.1 . . ?
C116 C115 S7 107(2) . . ?
C116 C115 C120 103(3) . . ?
C120 C115 S7 109.9(17) . . ?
C121 C115 S7 112.5(17) . . ?
C121 C115 C116 113(3) . . ?
C121 C115 C120 111(3) . . ?
C115 C116 H11I 109.0 . . ?
C115 C116 H11J 109.0 . . ?
C115 C116 C117 113(3) . . ?
H11I C116 H11J 107.8 . . ?
C117 C116 H11I 109.0 . . ?
C117 C116 H11J 109.0 . . ?
C116 C117 H117 111.7 . . ?
C118 C117 C116 101(4) . . ?
C118 C117 H117 111.7 . . ?
C118 C117 C122 112(4) . . ?
C122 C117 C116 108(3) . . ?
C122 C117 H117 111.7 . . ?
C117 C118 H11K 108.9 . . ?
C117 C118 H11L 108.9 . . ?
C117 C118 C119 113(3) . . ?
H11K C118 H11L 107.7 . . ?
C119 C118 H11K 108.9 . . ?
C119 C118 H11L 108.9 . . ?
C118 C119 H119 109.9 . . ?
C118 C119 C123 110(4) . . ?
C120 C119 C118 105(3) . . ?
C120 C119 H119 109.9 . . ?
C120 C119 C123 111(3) . . ?
C123 C119 H119 110.0 . . ?
C115 C120 H12A 109.3 . . ?
C115 C120 H12B 109.3 . . ?
C119 C120 C115 112(3) . . ?
C119 C120 H12A 109.3 . . ?
C119 C120 H12B 109.3 . . ?
H12A C120 H12B 107.9 . . ?
C115 C121 H12C 110.2 . . ?
C115 C121 H12D 110.2 . . ?
C115 C121 C124 108(2) . . ?
H12C C121 H12D 108.5 . . ?
C124 C121 H12C 110.2 . . ?
C124 C121 H12D 110.2 . . ?
C117 C122 H12E 109.3 . . ?
C117 C122 H12F 109.3 . . ?
C117 C122 C124 112(3) . . ?
H12E C122 H12F 107.9 . . ?
C124 C122 H12E 109.3 . . ?
C124 C122 H12F 109.3 . . ?
C119 C123 H12G 110.5 . . ?
C119 C123 H12H 110.5 . . ?
H12G C123 H12H 108.7 . . ?
C124 C123 C119 106(3) . . ?
C124 C123 H12G 110.5 . . ?
C124 C123 H12H 110.5 . . ?
C121 C124 H124 108.7 . . ?
C122 C124 C121 113(3) . . ?
C122 C124 C123 111(3) . . ?
C122 C124 H124 108.7 . . ?
C123 C124 C121 107(3) . . ?
C123 C124 H124 108.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au3 2.8550(10) . ?
Au1 Au4 2.8372(10) . ?
Au1 Au6 2.8265(10) . ?
Au1 Au7 2.8379(10) . ?
Au1 Pd1 2.6977(13) . ?
Au1 P1 2.278(4) . ?
Au2 Au3 3.0584(10) . ?
Au2 Au7 3.0940(12) . ?
Au2 S1 2.309(5) . ?
Au2 S4 2.301(5) . ?
Au3 Au4 2.6813(10) . ?
Au3 Au9 2.8347(9) . ?
Au3 Pd1 2.7017(13) . ?
Au3 S1 2.362(5) . ?
Au4 Au5 3.1010(11) . ?
Au4 Au9 2.8135(10) . ?
Au4 Pd1 2.7083(12) . ?
Au4 S2 2.355(4) . ?
Au5 Au6 3.1114(11) . ?
Au5 S2 2.312(5) . ?
Au5 S3 2.316(5) . ?
Au6 Au7 2.6719(11) . ?
Au6 Au11 2.8483(11) . ?
Au6 Pd1 2.7178(14) . ?
Au6 S3 2.371(5) . ?
Au7 Au11 2.8808(10) . ?
Au7 Pd1 2.7271(13) . ?
Au7 S4 2.378(5) . ?
Au8 Au9 2.8704(9) . ?
Au8 Au10 2.6901(10) . ?
Au8 Au11 2.8759(11) . ?
Au8 Au12 3.0661(12) . ?
Au8 Pd1 2.6859(14) . ?
Au8 S5 2.352(5) . ?
Au9 Au10 2.8917(10) . ?
Au9 Pd1 2.6370(13) . ?
Au9 P2 2.275(4) . ?
Au10 Au11 2.8458(11) . ?
Au10 Au13 3.0853(12) . ?
Au10 Pd1 2.6936(13) . ?
Au10 S6 2.341(5) . ?
Au11 Pd1 2.6342(13) . ?
Au11 P3 2.279(5) . ?
Au12 Au13 3.3415(15) . ?
Au12 S5 2.298(6) . ?
Au12 S7 2.306(6) . ?
Au13 S6 2.292(6) . ?
Au13 S7 2.290(7) . ?
S1 C55 1.86(2) . ?
S2 C65 1.824(17) . ?
S3 C75 1.92(2) . ?
S4 C85 1.84(2) . ?
S5 C95 1.86(2) . ?
S6 C105 1.84(2) . ?
S7 C115 1.88(2) . ?
P1 C1 1.85(2) . ?
P1 C7 1.825(19) . ?
P1 C13 1.81(2) . ?
P2 C19 1.810(18) . ?
P2 C25 1.843(18) . ?
P2 C31 1.836(17) . ?
P3 C37 1.83(2) . ?
P3 C43 1.81(2) . ?
P3 C49 1.83(2) . ?
C1 C2 1.36(3) . ?
C1 C6 1.34(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.39(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.38(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.34(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.43(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.36(3) . ?
C7 C12 1.42(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.41(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.42(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.39(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.37(2) . ?
C13 C18 1.42(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.43(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.37(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.44(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.40(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.36(2) . ?
C19 C24 1.40(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.45(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.38(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.27(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.33(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.37(3) . ?
C25 C30 1.37(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.34(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.36(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.43(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.38(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.40(3) . ?
C31 C36 1.40(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.37(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.36(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.41(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.36(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.44(3) . ?
C37 C42 1.38(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.39(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.38(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.35(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.38(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.37(3) . ?
C43 C48 1.43(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.37(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.39(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.47(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.31(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.44(3) . ?
C49 C54 1.32(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.44(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.36(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.38(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.46(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.49(3) . ?
C55 C60 1.53(3) . ?
C55 C61 1.51(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.50(4) . ?
C57 H57 1.0000 . ?
C57 C58 1.57(5) . ?
C57 C62 1.54(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.50(4) . ?
C59 H59 1.0000 . ?
C59 C60 1.52(4) . ?
C59 C63 1.52(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C64 1.63(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C64 1.52(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.47(5) . ?
C64 H64 1.0000 . ?
C65 C66 1.51(2) . ?
C65 C70 1.57(2) . ?
C65 C71 1.52(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.49(3) . ?
C67 H67 1.0000 . ?
C67 C68 1.55(3) . ?
C67 C72 1.59(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.48(3) . ?
C69 H69 1.0000 . ?
C69 C70 1.55(3) . ?
C69 C73 1.55(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C74 1.50(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C74 1.51(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.51(4) . ?
C74 H74 1.0000 . ?
C75 C76 1.55(3) . ?
C75 C80 1.48(3) . ?
C75 C81 1.50(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.56(4) . ?
C77 H77 1.0000 . ?
C77 C78 1.57(3) . ?
C77 C82 1.46(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.52(3) . ?
C79 H79 1.0000 . ?
C79 C80 1.56(3) . ?
C79 C83 1.51(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C84 1.57(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C84 1.53(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.58(3) . ?
C84 H84 1.0000 . ?
C85 C86 1.540(10) . ?
C85 C86A 1.537(10) . ?
C85 C90 1.539(10) . ?
C85 C90A 1.539(10) . ?
C85 C91 1.543(10) . ?
C85 C91A 1.542(10) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.540(10) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C86A C87A 1.541(10) . ?
C87 H87 1.0000 . ?
C87 C88 1.540(10) . ?
C87 C92 1.540(10) . ?
C87A H87A 1.0000 . ?
C87A C88A 1.540(10) . ?
C87A C92A 1.539(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.540(10) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C88A C89A 1.538(10) . ?
C89 H89 1.0000 . ?
C89 C90 1.543(10) . ?
C89 C93 1.539(10) . ?
C89A H89A 1.0000 . ?
C89A C90A 1.537(10) . ?
C89A C93A 1.538(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C94 1.542(10) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C91A C94A 1.538(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C94 1.538(10) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C92A C94A 1.539(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.536(10) . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C93A C94A 1.539(10) . ?
C94 H94 1.0000 . ?
C94A H94A 1.0000 . ?
C95 C96 1.55(3) . ?
C95 C100 1.52(3) . ?
C95 C101 1.45(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.52(3) . ?
C97 H97 1.0000 . ?
C97 C98 1.49(5) . ?
C97 C102 1.48(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.61(4) . ?
C99 H99 1.0000 . ?
C99 C100 1.58(3) . ?
C99 C103 1.53(4) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C104 1.54(4) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C104 1.52(4) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 C104 1.52(4) . ?
C104 H104 1.0000 . ?
C105 C106 1.55(3) . ?
C105 C110 1.45(4) . ?
C105 C111 1.49(4) . ?
C106 H10I 0.9900 . ?
C106 H10J 0.9900 . ?
C106 C107 1.56(4) . ?
C107 H107 1.0000 . ?
C107 C108 1.536(10) . ?
C107 C112 1.56(5) . ?
C108 H10K 0.9900 . ?
C108 H10L 0.9900 . ?
C108 C109 1.42(6) . ?
C109 H109 1.0000 . ?
C109 C110 1.53(5) . ?
C109 C113 1.56(7) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C114 1.57(4) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C114 1.56(4) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.542(10) . ?
C114 H114 1.0000 . ?
C115 C116 1.46(5) . ?
C115 C120 1.47(4) . ?
C115 C121 1.46(3) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C116 C117 1.60(5) . ?
C117 H117 1.0000 . ?
C117 C118 1.43(6) . ?
C117 C122 1.44(5) . ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C118 C119 1.50(6) . ?
C119 H119 1.0000 . ?
C119 C120 1.48(5) . ?
C119 C123 1.543(10) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C124 1.57(5) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C122 C124 1.47(5) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C124 1.51(6) . ?
C124 H124 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C1 C2 44(2) . . . . ?
Au1 P1 C1 C6 -137.4(16) . . . . ?
Au1 P1 C7 C8 36.5(18) . . . . ?
Au1 P1 C7 C12 -145.0(15) . . . . ?
Au1 P1 C13 C14 -142.9(14) . . . . ?
Au1 P1 C13 C18 37.8(16) . . . . ?
Au2 S1 C55 C56 -52.9(17) . . . . ?
Au2 S1 C55 C60 66.2(15) . . . . ?
Au2 S1 C55 C61 -175.5(12) . . . . ?
Au2 S4 C85 C86 128(4) . . . . ?
Au2 S4 C85 C86A -180(3) . . . . ?
Au2 S4 C85 C90 -2(2) . . . . ?
Au2 S4 C85 C90A -52(3) . . . . ?
Au2 S4 C85 C91 -117(3) . . . . ?
Au2 S4 C85 C91A 57(3) . . . . ?
Au3 S1 C55 C56 34.7(18) . . . . ?
Au3 S1 C55 C60 153.7(13) . . . . ?
Au3 S1 C55 C61 -88.0(13) . . . . ?
Au4 S2 C65 C66 -46.8(15) . . . . ?
Au4 S2 C65 C70 75.0(12) . . . . ?
Au4 S2 C65 C71 -169.5(11) . . . . ?
Au5 S2 C65 C66 43.4(15) . . . . ?
Au5 S2 C65 C70 165.2(10) . . . . ?
Au5 S2 C65 C71 -79.3(13) . . . . ?
Au7 S4 C85 C86 -141(4) . . . . ?
Au7 S4 C85 C86A -89(3) . . . . ?
Au7 S4 C85 C90 88(2) . . . . ?
Au7 S4 C85 C90A 39(3) . . . . ?
Au7 S4 C85 C91 -27(3) . . . . ?
Au7 S4 C85 C91A 147(3) . . . . ?
Au8 S5 C95 C96 -162.6(15) . . . . ?
Au8 S5 C95 C100 -43.8(17) . . . . ?
Au8 S5 C95 C101 82.2(16) . . . . ?
Au9 P2 C19 C20 115.3(17) . . . . ?
Au9 P2 C19 C24 -62.0(19) . . . . ?
Au9 P2 C25 C26 143.8(15) . . . . ?
Au9 P2 C25 C30 -34.5(16) . . . . ?
Au9 P2 C31 C32 175.0(15) . . . . ?
Au9 P2 C31 C36 -4.2(16) . . . . ?
Au10 S6 C105 C106 178.0(19) . . . . ?
Au10 S6 C105 C110 56(3) . . . . ?
Au10 S6 C105 C111 -69(2) . . . . ?
Au11 P3 C37 C38 -135.5(18) . . . . ?
Au11 P3 C37 C42 44(2) . . . . ?
Au11 P3 C43 C44 41(2) . . . . ?
Au11 P3 C43 C48 -137.2(17) . . . . ?
Au11 P3 C49 C50 -142.7(17) . . . . ?
Au11 P3 C49 C54 35(2) . . . . ?
Au12 S5 C95 C96 -73.1(16) . . . . ?
Au12 S5 C95 C100 45.6(18) . . . . ?
Au12 S5 C95 C101 171.7(14) . . . . ?
Au12 S7 C115 C116 -69(2) . . . . ?
Au12 S7 C115 C120 180(2) . . . . ?
Au12 S7 C115 C121 55(2) . . . . ?
Au13 S6 C105 C106 86(2) . . . . ?
Au13 S6 C105 C110 -36(3) . . . . ?
Au13 S6 C105 C111 -161(2) . . . . ?
Au13 S7 C115 C116 -168(2) . . . . ?
Au13 S7 C115 C120 81(2) . . . . ?
Au13 S7 C115 C121 -44(2) . . . . ?
S1 C55 C56 C57 -178(2) . . . . ?
S1 C55 C60 C59 175.4(16) . . . . ?
S1 C55 C61 C64 -175.8(18) . . . . ?
S2 C65 C66 C67 -179.7(13) . . . . ?
S2 C65 C70 C69 177.0(13) . . . . ?
S2 C65 C71 C74 -178.4(16) . . . . ?
S3 C75 C76 C77 -178.1(14) . . . . ?
S3 C75 C80 C79 176.0(16) . . . . ?
S3 C75 C81 C84 -173.7(13) . . . . ?
S4 C85 C86 C87 172(4) . . . . ?
S4 C85 C86A C87A -171(4) . . . . ?
S4 C85 C90 C89 171(3) . . . . ?
S4 C85 C90A C89A -178(3) . . . . ?
S4 C85 C91 C94 177(4) . . . . ?
S4 C85 C91A C94A -176(4) . . . . ?
S5 C95 C96 C97 -176.8(19) . . . . ?
S5 C95 C100 C99 175.7(18) . . . . ?
S5 C95 C101 C104 178.6(17) . . . . ?
S6 C105 C106 C107 178(2) . . . . ?
S6 C105 C110 C109 178(3) . . . . ?
S6 C105 C111 C114 -178(2) . . . . ?
S7 C115 C116 C117 -180(3) . . . . ?
S7 C115 C120 C119 178(3) . . . . ?
S7 C115 C121 C124 -175(2) . . . . ?
P1 C1 C2 C3 178(3) . . . . ?
P1 C1 C6 C5 -177.9(18) . . . . ?
P1 C7 C8 C9 178.8(16) . . . . ?
P1 C7 C12 C11 -179.9(15) . . . . ?
P1 C13 C14 C15 -178.3(15) . . . . ?
P1 C13 C18 C17 -179(2) . . . . ?
P2 C19 C20 C21 -178.7(16) . . . . ?
P2 C19 C24 C23 178(2) . . . . ?
P2 C25 C26 C27 177.2(19) . . . . ?
P2 C25 C30 C29 -176.6(17) . . . . ?
P2 C31 C32 C33 -178.8(18) . . . . ?
P2 C31 C36 C35 -179.2(15) . . . . ?
P3 C37 C38 C39 -175(2) . . . . ?
P3 C37 C42 C41 173(2) . . . . ?
P3 C43 C44 C45 -178.3(19) . . . . ?
P3 C43 C48 C47 177(2) . . . . ?
P3 C49 C50 C51 -176.8(19) . . . . ?
P3 C49 C54 C53 -180(2) . . . . ?
C1 P1 C7 C8 -88.7(17) . . . . ?
C1 P1 C7 C12 89.9(18) . . . . ?
C1 P1 C13 C14 -17.3(18) . . . . ?
C1 P1 C13 C18 163.4(15) . . . . ?
C1 C2 C3 C4 2(5) . . . . ?
C2 C1 C6 C5 1(3) . . . . ?
C2 C3 C4 C5 -2(6) . . . . ?
C3 C4 C5 C6 2(5) . . . . ?
C4 C5 C6 C1 -1(4) . . . . ?
C6 C1 C2 C3 -1(4) . . . . ?
C7 P1 C1 C2 167.8(18) . . . . ?
C7 P1 C1 C6 -14(2) . . . . ?
C7 P1 C13 C14 92.1(17) . . . . ?
C7 P1 C13 C18 -87.2(16) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C8 C7 C12 C11 -1(3) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C10 C11 C12 C7 2(3) . . . . ?
C12 C7 C8 C9 0(3) . . . . ?
C13 P1 C1 C2 -82.8(19) . . . . ?
C13 P1 C1 C6 95.8(19) . . . . ?
C13 P1 C7 C8 164.0(16) . . . . ?
C13 P1 C7 C12 -17.4(19) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C14 C13 C18 C17 1(3) . . . . ?
C14 C15 C16 C17 0(4) . . . . ?
C15 C16 C17 C18 2(4) . . . . ?
C16 C17 C18 C13 -3(4) . . . . ?
C18 C13 C14 C15 1(3) . . . . ?
C19 P2 C25 C26 19.0(19) . . . . ?
C19 P2 C25 C30 -159.3(15) . . . . ?
C19 P2 C31 C32 -60.7(18) . . . . ?
C19 P2 C31 C36 120.2(14) . . . . ?
C19 C20 C21 C22 3(3) . . . . ?
C20 C19 C24 C23 1(4) . . . . ?
C20 C21 C22 C23 -4(4) . . . . ?
C21 C22 C23 C24 3(6) . . . . ?
C22 C23 C24 C19 -2(6) . . . . ?
C24 C19 C20 C21 -1(3) . . . . ?
C25 P2 C19 C20 -117.6(18) . . . . ?
C25 P2 C19 C24 65(2) . . . . ?
C25 P2 C31 C32 48.3(18) . . . . ?
C25 P2 C31 C36 -130.8(14) . . . . ?
C25 C26 C27 C28 3(4) . . . . ?
C26 C25 C30 C29 5(3) . . . . ?
C26 C27 C28 C29 -1(4) . . . . ?
C27 C28 C29 C30 2(4) . . . . ?
C28 C29 C30 C25 -4(3) . . . . ?
C30 C25 C26 C27 -5(3) . . . . ?
C31 P2 C19 C20 -12(2) . . . . ?
C31 P2 C19 C24 170.8(18) . . . . ?
C31 P2 C25 C26 -89.0(18) . . . . ?
C31 P2 C25 C30 92.7(15) . . . . ?
C31 C32 C33 C34 -4(4) . . . . ?
C32 C31 C36 C35 2(3) . . . . ?
C32 C33 C34 C35 5(4) . . . . ?
C33 C34 C35 C36 -3(3) . . . . ?
C34 C35 C36 C31 -1(3) . . . . ?
C36 C31 C32 C33 0(3) . . . . ?
C37 P3 C43 C44 -86(2) . . . . ?
C37 P3 C43 C48 95.0(19) . . . . ?
C37 P3 C49 C50 -16(2) . . . . ?
C37 P3 C49 C54 162(2) . . . . ?
C37 C38 C39 C40 -1(4) . . . . ?
C38 C37 C42 C41 -7(4) . . . . ?
C38 C39 C40 C41 -1(5) . . . . ?
C39 C40 C41 C42 -1(5) . . . . ?
C40 C41 C42 C37 5(5) . . . . ?
C42 C37 C38 C39 5(4) . . . . ?
C43 P3 C37 C38 -10(2) . . . . ?
C43 P3 C37 C42 169.5(19) . . . . ?
C43 P3 C49 C50 94(2) . . . . ?
C43 P3 C49 C54 -88(2) . . . . ?
C43 C44 C45 C46 3(4) . . . . ?
C44 C43 C48 C47 -2(4) . . . . ?
C44 C45 C46 C47 -4(4) . . . . ?
C45 C46 C47 C48 3(4) . . . . ?
C46 C47 C48 C43 0(4) . . . . ?
C48 C43 C44 C45 0(3) . . . . ?
C49 P3 C37 C38 99(2) . . . . ?
C49 P3 C37 C42 -81(2) . . . . ?
C49 P3 C43 C44 165.4(18) . . . . ?
C49 P3 C43 C48 -13(2) . . . . ?
C49 C50 C51 C52 -6(4) . . . . ?
C50 C49 C54 C53 -2(4) . . . . ?
C50 C51 C52 C53 3(5) . . . . ?
C51 C52 C53 C54 1(5) . . . . ?
C52 C53 C54 C49 -1(5) . . . . ?
C54 C49 C50 C51 5(4) . . . . ?
C55 C56 C57 C58 -61(3) . . . . ?
C55 C56 C57 C62 58(3) . . . . ?
C55 C61 C64 C62 -61(3) . . . . ?
C55 C61 C64 C63 61(3) . . . . ?
C56 C55 C60 C59 -64(3) . . . . ?
C56 C55 C61 C64 62(3) . . . . ?
C56 C57 C58 C59 58(4) . . . . ?
C56 C57 C62 C64 -62(3) . . . . ?
C57 C58 C59 C60 -58(4) . . . . ?
C57 C58 C59 C63 62(3) . . . . ?
C57 C62 C64 C61 61(3) . . . . ?
C57 C62 C64 C63 -54(4) . . . . ?
C58 C57 C62 C64 59(3) . . . . ?
C58 C59 C60 C55 62(3) . . . . ?
C58 C59 C63 C64 -55(4) . . . . ?
C59 C63 C64 C61 -65(3) . . . . ?
C59 C63 C64 C62 50(4) . . . . ?
C60 C55 C56 C57 63(3) . . . . ?
C60 C55 C61 C64 -60(3) . . . . ?
C60 C59 C63 C64 67(3) . . . . ?
C61 C55 C56 C57 -60(3) . . . . ?
C61 C55 C60 C59 61(3) . . . . ?
C62 C57 C58 C59 -63(3) . . . . ?
C63 C59 C60 C55 -61(2) . . . . ?
C65 C66 C67 C68 -57(2) . . . . ?
C65 C66 C67 C72 60(2) . . . . ?
C65 C71 C74 C72 -61(2) . . . . ?
C65 C71 C74 C73 63(3) . . . . ?
C66 C65 C70 C69 -56.7(19) . . . . ?
C66 C65 C71 C74 55(2) . . . . ?
C66 C67 C68 C69 58(2) . . . . ?
C66 C67 C72 C74 -61(2) . . . . ?
C67 C68 C69 C70 -59(2) . . . . ?
C67 C68 C69 C73 59(2) . . . . ?
C67 C72 C74 C71 63(2) . . . . ?
C67 C72 C74 C73 -60(2) . . . . ?
C68 C67 C72 C74 56(2) . . . . ?
C68 C69 C70 C65 58(2) . . . . ?
C68 C69 C73 C74 -61(2) . . . . ?
C69 C73 C74 C71 -59(3) . . . . ?
C69 C73 C74 C72 64(2) . . . . ?
C70 C65 C66 C67 58.2(19) . . . . ?
C70 C65 C71 C74 -62(2) . . . . ?
C70 C69 C73 C74 57(2) . . . . ?
C71 C65 C66 C67 -58(2) . . . . ?
C71 C65 C70 C69 60.7(19) . . . . ?
C72 C67 C68 C69 -58(2) . . . . ?
C73 C69 C70 C65 -59(2) . . . . ?
C75 C76 C77 C78 61(2) . . . . ?
C75 C76 C77 C82 -61(2) . . . . ?
C75 C81 C84 C82 55(2) . . . . ?
C75 C81 C84 C83 -63(2) . . . . ?
C76 C75 C80 C79 64(3) . . . . ?
C76 C75 C81 C84 -58(2) . . . . ?
C76 C77 C78 C79 -61(2) . . . . ?
C76 C77 C82 C84 59(2) . . . . ?
C77 C78 C79 C80 61(2) . . . . ?
C77 C78 C79 C83 -59(2) . . . . ?
C77 C82 C84 C81 -57(3) . . . . ?
C77 C82 C84 C83 59(3) . . . . ?
C78 C77 C82 C84 -62(2) . . . . ?
C78 C79 C80 C75 -63(2) . . . . ?
C78 C79 C83 C84 60(2) . . . . ?
C79 C83 C84 C81 63(2) . . . . ?
C79 C83 C84 C82 -58(3) . . . . ?
C80 C75 C76 C77 -63(2) . . . . ?
C80 C75 C81 C84 66(2) . . . . ?
C80 C79 C83 C84 -60(2) . . . . ?
C81 C75 C76 C77 62(2) . . . . ?
C81 C75 C80 C79 -62(2) . . . . ?
C82 C77 C78 C79 61(2) . . . . ?
C83 C79 C80 C75 57(2) . . . . ?
C85 C86 C87 C88 62(6) . . . . ?
C85 C86 C87 C92 -46(7) . . . . ?
C85 C86A C87A C88A -64(5) . . . . ?
C85 C86A C87A C92A 48(6) . . . . ?
C85 C91 C94 C92 60(6) . . . . ?
C85 C91 C94 C93 -46(6) . . . . ?
C85 C91A C94A C92A -61(6) . . . . ?
C85 C91A C94A C93A 55(7) . . . . ?
C86 C85 C90 C89 43(5) . . . . ?
C86 C85 C91 C94 -67(5) . . . . ?
C86 C87 C88 C89 -63(6) . . . . ?
C86 C87 C92 C94 44(8) . . . . ?
C86A C85 C90A C89A -53(6) . . . . ?
C86A C85 C91A C94A 62(6) . . . . ?
C86A C87A C88A C89A 69(5) . . . . ?
C86A C87A C92A C94A -67(8) . . . . ?
C87 C88 C89 C90 57(6) . . . . ?
C87 C88 C89 C93 -57(6) . . . . ?
C87 C92 C94 C91 -47(7) . . . . ?
C87 C92 C94 C93 67(6) . . . . ?
C87A C88A C89A C90A -65(6) . . . . ?
C87A C88A C89A C93A 59(7) . . . . ?
C87A C92A C94A C91A 69(7) . . . . ?
C87A C92A C94A C93A -50(9) . . . . ?
C88 C87 C92 C94 -66(6) . . . . ?
C88 C89 C90 C85 -44(5) . . . . ?
C88 C89 C93 C94 58(6) . . . . ?
C88A C87A C92A C94A 39(9) . . . . ?
C88A C89A C90A C85 51(6) . . . . ?
C88A C89A C93A C94A -63(7) . . . . ?
C89 C93 C94 C91 52(6) . . . . ?
C89 C93 C94 C92 -55(5) . . . . ?
C89A C93A C94A C91A -49(7) . . . . ?
C89A C93A C94A C92A 55(7) . . . . ?
C90 C85 C86 C87 -55(7) . . . . ?
C90 C85 C91 C94 52(5) . . . . ?
C90 C89 C93 C94 -64(5) . . . . ?
C90A C85 C86A C87A 62(5) . . . . ?
C90A C85 C91A C94A -59(6) . . . . ?
C90A C89A C93A C94A 60(6) . . . . ?
C91 C85 C86 C87 54(6) . . . . ?
C91 C85 C90 C89 -69(4) . . . . ?
C91A C85 C86A C87A -50(6) . . . . ?
C91A C85 C90A C89A 67(5) . . . . ?
C92 C87 C88 C89 54(6) . . . . ?
C92A C87A C88A C89A -41(7) . . . . ?
C93 C89 C90 C85 78(4) . . . . ?
C93A C89A C90A C85 -76(6) . . . . ?
C95 C96 C97 C98 -61(3) . . . . ?
C95 C96 C97 C102 60(3) . . . . ?
C95 C101 C104 C102 -60(3) . . . . ?
C95 C101 C104 C103 58(3) . . . . ?
C96 C95 C100 C99 -66(3) . . . . ?
C96 C95 C101 C104 64(3) . . . . ?
C96 C97 C98 C99 63(3) . . . . ?
C96 C97 C102 C104 -59(3) . . . . ?
C97 C98 C99 C100 -62(3) . . . . ?
C97 C98 C99 C103 55(3) . . . . ?
C97 C102 C104 C101 57(3) . . . . ?
C97 C102 C104 C103 -61(3) . . . . ?
C98 C97 C102 C104 61(3) . . . . ?
C98 C99 C100 C95 63(3) . . . . ?
C98 C99 C103 C104 -55(3) . . . . ?
C99 C103 C104 C101 -59(3) . . . . ?
C99 C103 C104 C102 58(3) . . . . ?
C100 C95 C96 C97 62(3) . . . . ?
C100 C95 C101 C104 -58(3) . . . . ?
C100 C99 C103 C104 58(3) . . . . ?
C101 C95 C96 C97 -63(3) . . . . ?
C101 C95 C100 C99 55(3) . . . . ?
C102 C97 C98 C99 -57(3) . . . . ?
C103 C99 C100 C95 -53(3) . . . . ?
C105 C106 C107 C108 55(4) . . . . ?
C105 C106 C107 C112 -62(4) . . . . ?
C105 C111 C114 C112 61(4) . . . . ?
C105 C111 C114 C113 -54(4) . . . . ?
C106 C105 C110 C109 58(5) . . . . ?
C106 C105 C111 C114 -65(4) . . . . ?
C106 C107 C108 C109 -60(6) . . . . ?
C106 C107 C112 C114 62(4) . . . . ?
C107 C108 C109 C110 60(6) . . . . ?
C107 C108 C109 C113 -57(5) . . . . ?
C107 C112 C114 C111 -60(4) . . . . ?
C107 C112 C114 C113 55(4) . . . . ?
C108 C107 C112 C114 -54(4) . . . . ?
C108 C109 C110 C105 -59(6) . . . . ?
C108 C109 C113 C114 57(4) . . . . ?
C109 C113 C114 C111 59(4) . . . . ?
C109 C113 C114 C112 -53(4) . . . . ?
C110 C105 C106 C107 -56(4) . . . . ?
C110 C105 C111 C114 55(4) . . . . ?
C110 C109 C113 C114 -62(4) . . . . ?
C111 C105 C106 C107 65(3) . . . . ?
C111 C105 C110 C109 -60(4) . . . . ?
C112 C107 C108 C109 55(5) . . . . ?
C113 C109 C110 C105 62(5) . . . . ?
C115 C116 C117 C118 63(4) . . . . ?
C115 C116 C117 C122 -55(5) . . . . ?
C115 C121 C124 C122 56(4) . . . . ?
C115 C121 C124 C123 -66(3) . . . . ?
C116 C115 C120 C119 65(4) . . . . ?
C116 C115 C121 C124 -54(4) . . . . ?
C116 C117 C118 C119 -61(4) . . . . ?
C116 C117 C122 C124 55(5) . . . . ?
C117 C118 C119 C120 65(4) . . . . ?
C117 C118 C119 C123 -55(5) . . . . ?
C117 C122 C124 C121 -60(4) . . . . ?
C117 C122 C124 C123 60(4) . . . . ?
C118 C117 C122 C124 -55(5) . . . . ?
C118 C119 C120 C115 -64(4) . . . . ?
C118 C119 C123 C124 56(4) . . . . ?
C119 C123 C124 C121 64(4) . . . . ?
C119 C123 C124 C122 -60(4) . . . . ?
C120 C115 C116 C117 -64(4) . . . . ?
C120 C115 C121 C124 61(3) . . . . ?
C120 C119 C123 C124 -60(5) . . . . ?
C121 C115 C116 C117 56(4) . . . . ?
C121 C115 C120 C119 -56(4) . . . . ?
C122 C117 C118 C119 54(5) . . . . ?
C123 C119 C120 C115 55(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 1294 -55 ' '
2 0.115 0.720 0.527 35 -4 ' '
3 0.884 0.280 0.473 35 -4 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306389
