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#$Date: 2024-12-06 18:43:30 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/26/1572603.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_1572603
loop_
_publ_author_name
'Yuan, Xiting'
'Ye, Zichen'
'Malola, Sami'
'Shekhah, Osama'
'Jiang, Hao'
'Hu, Xinyan'
'Wang, Jian-Xin'
'Wang, Hong'
'Shkurenko, Aleksander'
'Jia, Jiangtao'
'Guillerm, Vincent'
'Mohammed, Omar F.'
'Chen, Xiaolan'
'Zheng, Nanfeng'
'Häkkinen, Hannu'
'Eddaoudi, Mohamed'
_publ_section_title
;
 Synthesis and crystallization of a carboxylate functionalized
 N-heterocyclic carbene-based Au₁₃ cluster with strong
 photo-luminescence.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              16112
_journal_page_last               16117
_journal_paper_doi               10.1039/d4sc04594g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'((Na (H2 O)3)0.67) H6.33 (Au13 (C33 H26 N4 O4)5 Cl2), 2.42(H2 O)'
_chemical_formula_sum            'C165 H145.17 Au13 Cl2 N20 Na0.67 O24.42'
_chemical_formula_weight         5445.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-06 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.118(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.064(1)
_cell_length_b                   27.538(1)
_cell_length_c                   35.319(1)
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      64.68
_cell_measurement_theta_min      2.50
_cell_volume                     25345.4(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            291486
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        62.385
_diffrn_reflns_theta_max         65.850
_diffrn_reflns_theta_min         3.851
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    14.342
_exptl_absorpt_correction_T_max  0.0999
_exptl_absorpt_correction_T_min  0.0156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1168 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.1562.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             10156
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2095
_refine_ls_number_reflns         41296
_refine_ls_number_restraints     2655
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1224P)²+69.4463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28907
_reflns_number_total             41296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04594g2.cif
_cod_data_source_block           KME_1502_sq
_cod_depositor_comments          'Adding full bibliography for 1572603.cif.'
_cod_original_cell_volume        25345(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572603
_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_min   0.480
_shelx_estimated_absorpt_t_max   0.534
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.74044(2) 0.27366(2) 0.42002(2) 0.09532(15) Uani 1 1 d . . . . .
Au2 Au 0.73506(2) 0.17897(2) 0.39850(2) 0.09793(15) Uani 1 1 d . . . . .
Au3 Au 0.74615(2) 0.36846(2) 0.44151(2) 0.10345(16) Uani 1 1 d . . . . .
Au4 Au 0.82832(2) 0.23380(2) 0.39138(2) 0.10253(16) Uani 1 1 d . . . . .
Au5 Au 0.83090(2) 0.30387(2) 0.45417(2) 0.10466(16) Uani 1 1 d . . . . .
Au6 Au 0.73882(2) 0.25567(2) 0.34301(2) 0.09923(15) Uani 1 1 d . . . . .
Au7 Au 0.80157(2) 0.33262(2) 0.37689(2) 0.10185(16) Uani 1 1 d . . . . .
Au8 Au 0.64815(2) 0.24355(2) 0.38811(2) 0.09793(15) Uani 1 1 d . . . . .
Au9 Au 0.69123(2) 0.34017(2) 0.37380(2) 0.09975(16) Uani 1 1 d . . . . .
Au10 Au 0.68087(2) 0.21343(2) 0.46338(2) 0.10004(16) Uani 1 1 d . . . . .
Au11 Au 0.65146(2) 0.31422(2) 0.44709(2) 0.10173(16) Uani 1 1 d . . . . .
Au12 Au 0.79135(2) 0.20842(2) 0.46613(2) 0.10087(16) Uani 1 1 d . . . . .
Au13 Au 0.73690(2) 0.29275(2) 0.49694(2) 0.10314(16) Uani 1 1 d . . . . .
Cl1 Cl 0.73051(12) 0.09556(9) 0.37989(9) 0.0973(7) Uani 1 1 d . . . . .
Cl2 Cl 0.75144(15) 0.45166(11) 0.46066(9) 0.1088(9) Uani 1 1 d . . . . .
O1A O 1.1332(8) 0.2192(8) 0.3281(9) 0.212(7) Uani 0.6667 1 d D U P A 1
O2A O 1.1363(9) 0.1424(9) 0.3111(10) 0.249(9) Uani 0.6667 1 d D U P A 1
O3A O 1.1220(6) 0.3501(8) 0.5881(6) 0.185(8) Uani 0.6667 1 d D U P A 1
O4A O 1.1152(7) 0.2785(7) 0.5582(7) 0.180(8) Uani 0.6667 1 d D U P A 1
H4A H 1.146217 0.275043 0.564535 0.270 Uiso 0.6667 1 calc R U P A 1
O5A O 1.1055(15) 0.2447(13) 0.2949(17) 0.222(14) Uani 0.3333 1 d D U P A 2
O6A O 1.1107(10) 0.1673(11) 0.2665(10) 0.142(9) Uani 0.3333 1 d D U P A 2
H6A H 1.140682 0.173289 0.259727 0.213 Uiso 0.3333 1 calc R U P A 2
O7A O 1.1424(17) 0.372(2) 0.5375(16) 0.253(18) Uani 0.3333 1 d D U P A 2
O8A O 1.1333(19) 0.3109(19) 0.4890(15) 0.267(19) Uani 0.3333 1 d D U P A 2
H8A H 1.164940 0.305536 0.487860 0.401 Uiso 0.3333 1 calc R U P A 2
N1A N 0.9399(5) 0.2305(5) 0.3727(4) 0.152(3) Uani 0.6667 1 d D U P A 1
N2A N 0.8981(6) 0.1703(4) 0.3458(4) 0.142(3) Uani 0.6667 1 d D U P A 1
N3A N 0.9400(5) 0.2945(5) 0.4862(4) 0.140(3) Uani 0.6667 1 d D U P A 1
N4A N 0.9036(5) 0.3612(5) 0.5050(3) 0.143(3) Uani 0.6667 1 d D U P A 1
N5A N 0.9377(6) 0.2333(9) 0.3630(6) 0.152(3) Uani 0.3333 1 d D U P A 2
N6A N 0.8989(12) 0.1711(7) 0.3450(5) 0.142(3) Uani 0.3333 1 d D U P A 2
N7A N 0.9425(6) 0.3010(8) 0.4732(6) 0.140(3) Uani 0.3333 1 d D U P A 2
N8A N 0.9086(9) 0.3600(6) 0.5050(5) 0.143(3) Uani 0.3333 1 d D U P A 2
C1A C 0.8927(5) 0.2098(4) 0.3683(3) 0.138(4) Uani 1 1 d D U . . .
C2A C 0.9492(5) 0.1656(8) 0.3359(6) 0.153(5) Uani 0.6667 1 d DG U P A 1
C3A C 0.9759(7) 0.2041(7) 0.3523(5) 0.159(5) Uani 0.6667 1 d DG U P A 1
C4A C 1.0282(7) 0.2092(6) 0.3465(5) 0.176(6) Uani 0.6667 1 d DG U P A 1
H4AA H 1.046511 0.235499 0.357749 0.211 Uiso 0.6667 1 calc R U P A 1
C5A C 1.0538(6) 0.1758(6) 0.3242(6) 0.186(6) Uani 0.6667 1 d DG U P A 1
C6A C 1.0270(7) 0.1373(6) 0.3077(6) 0.179(6) Uani 0.6667 1 d DG U P A 1
H6AA H 1.044508 0.114430 0.292486 0.214 Uiso 0.6667 1 calc R U P A 1
C7A C 0.9747(6) 0.1322(7) 0.3136(6) 0.163(6) Uani 0.6667 1 d G U P A 1
H7A H 0.956437 0.105909 0.302302 0.196 Uiso 0.6667 1 calc R U P A 1
C8A C 1.1109(6) 0.1795(7) 0.3207(5) 0.213(6) Uani 0.6667 1 d D U P A 1
C9A C 0.8966(5) 0.3220(4) 0.4816(3) 0.134(4) Uani 1 1 d D U . . .
C10A C 0.9508(4) 0.3578(7) 0.5242(5) 0.142(5) Uani 0.6667 1 d DG U P A 1
C11A C 0.9744(5) 0.3154(6) 0.5124(4) 0.141(5) Uani 0.6667 1 d DG U P A 1
C12A C 1.0229(6) 0.3032(5) 0.5266(4) 0.154(5) Uani 0.6667 1 d DG U P A 1
H12A H 1.039052 0.274177 0.518487 0.185 Uiso 0.6667 1 calc R U P A 1
C13A C 1.0476(5) 0.3334(6) 0.5526(5) 0.157(6) Uani 0.6667 1 d DG U P A 1
C14A C 1.0240(5) 0.3759(5) 0.5645(5) 0.150(6) Uani 0.6667 1 d DG U P A 1
H14A H 1.040870 0.396554 0.582251 0.180 Uiso 0.6667 1 calc R U P A 1
C15A C 0.9755(5) 0.3881(6) 0.5503(5) 0.150(5) Uani 0.6667 1 d G U P A 1
H15A H 0.959349 0.417088 0.558376 0.180 Uiso 0.6667 1 calc R U P A 1
C16A C 1.0997(5) 0.3208(6) 0.5683(4) 0.166(8) Uani 0.6667 1 d D U P A 1
C17A C 0.9553(12) 0.2707(7) 0.3966(6) 0.149(5) Uani 0.6667 1 d D U P A 1
H17A H 0.924526 0.290235 0.402251 0.179 Uiso 0.6667 1 calc R U P A 1
H17B H 0.978882 0.291726 0.382204 0.179 Uiso 0.6667 1 calc R U P A 1
C18A C 0.9816(8) 0.2568(10) 0.4336(6) 0.152(6) Uani 0.6667 1 d D U P A 1
H18A H 1.001100 0.226378 0.429850 0.183 Uiso 0.6667 1 calc R U P A 1
H18B H 1.006508 0.282496 0.440783 0.183 Uiso 0.6667 1 calc R U P A 1
C19A C 0.9453(9) 0.2495(6) 0.4658(6) 0.142(6) Uani 0.6667 1 d D U P A 1
H19A H 0.911342 0.238961 0.455696 0.171 Uiso 0.6667 1 calc R U P A 1
H19B H 0.958635 0.223987 0.483020 0.171 Uiso 0.6667 1 calc R U P A 1
C20A C 0.8558(9) 0.1381(9) 0.3377(5) 0.151(6) Uani 0.6667 1 d D U P A 1
H20A H 0.826315 0.150076 0.352225 0.181 Uiso 0.6667 1 calc R U P A 1
H20B H 0.865173 0.105985 0.348358 0.181 Uiso 0.6667 1 calc R U P A 1
C21A C 0.8366(11) 0.1295(8) 0.2979(5) 0.169(6) Uani 0.6667 1 d DG U P A 1
C22A C 0.8466(10) 0.1638(8) 0.2702(6) 0.178(6) Uani 0.6667 1 d DG U P A 1
H22A H 0.865890 0.192102 0.276377 0.213 Uiso 0.6667 1 calc R U P A 1
C23A C 0.8284(11) 0.1568(9) 0.2333(5) 0.186(6) Uani 0.6667 1 d G U P A 1
H23A H 0.835227 0.180276 0.214352 0.223 Uiso 0.6667 1 calc R U P A 1
C24A C 0.8002(11) 0.1154(10) 0.2242(5) 0.185(7) Uani 0.6667 1 d G U P A 1
H24A H 0.787766 0.110630 0.199025 0.222 Uiso 0.6667 1 calc R U P A 1
C25A C 0.7902(10) 0.0811(9) 0.2519(7) 0.189(7) Uani 0.6667 1 d G U P A 1
H25A H 0.770969 0.052808 0.245723 0.227 Uiso 0.6667 1 calc R U P A 1
C26A C 0.8085(10) 0.0881(8) 0.2888(6) 0.182(7) Uani 0.6667 1 d DG U P A 1
H26A H 0.801631 0.064633 0.307749 0.219 Uiso 0.6667 1 calc R U P A 1
C27A C 0.8679(13) 0.4001(10) 0.5106(6) 0.155(5) Uani 0.6667 1 d D U P A 1
H27A H 0.837028 0.394605 0.494370 0.185 Uiso 0.6667 1 calc R U P A 1
H27B H 0.883738 0.431061 0.502617 0.185 Uiso 0.6667 1 calc R U P A 1
C28A C 0.8518(12) 0.4045(7) 0.5516(5) 0.175(6) Uani 0.6667 1 d DG U P A 1
C29A C 0.8381(11) 0.4498(6) 0.5657(6) 0.193(7) Uani 0.6667 1 d DG U P A 1
H29A H 0.839298 0.477562 0.549780 0.231 Uiso 0.6667 1 calc R U P A 1
C30A C 0.8228(11) 0.4543(8) 0.6030(7) 0.205(8) Uani 0.6667 1 d G U P A 1
H30A H 0.813498 0.485265 0.612584 0.245 Uiso 0.6667 1 calc R U P A 1
C31A C 0.8211(11) 0.4137(11) 0.6262(5) 0.203(7) Uani 0.6667 1 d G U P A 1
H31A H 0.810643 0.416797 0.651724 0.243 Uiso 0.6667 1 calc R U P A 1
C32A C 0.8347(11) 0.3684(9) 0.6122(6) 0.194(7) Uani 0.6667 1 d G U P A 1
H32A H 0.833589 0.340626 0.628062 0.233 Uiso 0.6667 1 calc R U P A 1
C33A C 0.8501(12) 0.3638(7) 0.5749(6) 0.188(7) Uani 0.6667 1 d DG U P A 1
H33A H 0.859390 0.332922 0.565258 0.226 Uiso 0.6667 1 calc R U P A 1
C34A C 0.9442(11) 0.1667(16) 0.3251(9) 0.152(5) Uani 0.3333 1 d DG U P A 2
C35A C 0.9684(13) 0.2088(14) 0.3377(7) 0.159(5) Uani 0.3333 1 d DG U P A 2
C36A C 1.0167(13) 0.2208(12) 0.3245(8) 0.171(6) Uani 0.3333 1 d DG U P A 2
H36A H 1.033266 0.249607 0.333152 0.205 Uiso 0.3333 1 calc R U P A 2
C37A C 1.0408(11) 0.1906(11) 0.2988(9) 0.182(6) Uani 0.3333 1 d DG U P A 2
C38A C 1.0165(12) 0.1485(11) 0.2862(10) 0.171(6) Uani 0.3333 1 d DG U P A 2
H38A H 1.033005 0.127883 0.268641 0.205 Uiso 0.3333 1 calc R U P A 2
C39A C 0.9682(12) 0.1365(13) 0.2994(11) 0.163(6) Uani 0.3333 1 d G U P A 2
H39A H 0.951673 0.107745 0.290751 0.195 Uiso 0.3333 1 calc R U P A 2
C40A C 1.0930(11) 0.2040(11) 0.2853(9) 0.193(7) Uani 0.3333 1 d D U P A 2
C41A C 0.9617(9) 0.3619(13) 0.5104(9) 0.147(5) Uani 0.3333 1 d DG U P A 2
C42A C 0.9843(11) 0.3245(11) 0.4903(7) 0.148(5) Uani 0.3333 1 d DG U P A 2
C43A C 1.0373(11) 0.3187(10) 0.4915(8) 0.155(7) Uani 0.3333 1 d DG U P A 2
H43A H 1.052735 0.293136 0.477722 0.186 Uiso 0.3333 1 calc R U P A 2
C44A C 1.0676(9) 0.3504(10) 0.5128(8) 0.167(7) Uani 0.3333 1 d DG U P A 2
C45A C 1.0450(11) 0.3878(10) 0.5330(9) 0.158(6) Uani 0.3333 1 d DG U P A 2
H45A H 1.065788 0.409469 0.547541 0.189 Uiso 0.3333 1 calc R U P A 2
C46A C 0.9920(11) 0.3936(11) 0.5317(9) 0.154(6) Uani 0.3333 1 d G U P A 2
H46A H 0.976585 0.419173 0.545505 0.184 Uiso 0.3333 1 calc R U P A 2
C47A C 1.1249(10) 0.3443(13) 0.5141(9) 0.197(11) Uani 0.3333 1 d D U P A 2
C48A C 0.948(2) 0.2787(11) 0.3815(10) 0.147(6) Uani 0.3333 1 d D U P A 2
H48A H 0.914712 0.291611 0.390924 0.176 Uiso 0.3333 1 calc R U P A 2
H48B H 0.960519 0.301974 0.362615 0.176 Uiso 0.3333 1 calc R U P A 2
C49A C 0.9854(14) 0.276(2) 0.4141(10) 0.146(7) Uani 0.3333 1 d D U P A 2
H49A H 1.002228 0.307770 0.417597 0.175 Uiso 0.3333 1 calc R U P A 2
H49B H 1.012320 0.251703 0.408192 0.175 Uiso 0.3333 1 calc R U P A 2
C50A C 0.959(2) 0.2614(11) 0.4502(9) 0.146(6) Uani 0.3333 1 d D U P A 2
H50A H 0.929210 0.240938 0.443553 0.176 Uiso 0.3333 1 calc R U P A 2
H50B H 0.983375 0.241165 0.465471 0.176 Uiso 0.3333 1 calc R U P A 2
C51A C 0.866(2) 0.1319(14) 0.3333(12) 0.152(6) Uani 0.3333 1 d D U P A 2
H51A H 0.837006 0.128622 0.350933 0.182 Uiso 0.3333 1 calc R U P A 2
H51B H 0.885143 0.100961 0.333000 0.182 Uiso 0.3333 1 calc R U P A 2
C52A C 0.846(2) 0.1445(14) 0.2937(10) 0.168(6) Uani 0.3333 1 d DG U P A 2
C53A C 0.863(2) 0.1865(13) 0.2759(11) 0.176(7) Uani 0.3333 1 d DG U P A 2
H53A H 0.882277 0.209868 0.289667 0.211 Uiso 0.3333 1 calc R U P A 2
C54A C 0.851(2) 0.1944(16) 0.2378(11) 0.180(8) Uani 0.3333 1 d G U P A 2
H54A H 0.862007 0.223053 0.225657 0.216 Uiso 0.3333 1 calc R U P A 2
C55A C 0.822(2) 0.160(2) 0.2176(9) 0.186(7) Uani 0.3333 1 d G U P A 2
H55A H 0.813693 0.165562 0.191652 0.223 Uiso 0.3333 1 calc R U P A 2
C56A C 0.805(2) 0.1182(18) 0.2355(11) 0.184(7) Uani 0.3333 1 d G U P A 2
H56A H 0.785650 0.094886 0.221657 0.221 Uiso 0.3333 1 calc R U P A 2
C57A C 0.817(2) 0.1104(15) 0.2735(11) 0.180(6) Uani 0.3333 1 d DG U P A 2
H57A H 0.805920 0.081700 0.285668 0.216 Uiso 0.3333 1 calc R U P A 2
C58A C 0.869(3) 0.391(2) 0.5188(13) 0.160(6) Uani 0.3333 1 d D U P A 2
H58A H 0.837172 0.384881 0.503676 0.192 Uiso 0.3333 1 calc R U P A 2
H58B H 0.879051 0.425067 0.514740 0.192 Uiso 0.3333 1 calc R U P A 2
C59A C 0.857(3) 0.3839(13) 0.5602(10) 0.180(6) Uani 0.3333 1 d DG U P A 2
C60A C 0.844(2) 0.4238(13) 0.5822(12) 0.191(7) Uani 0.3333 1 d DG U P A 2
H60A H 0.841131 0.455001 0.570929 0.230 Uiso 0.3333 1 calc R U P A 2
C61A C 0.836(2) 0.4180(18) 0.6207(12) 0.200(8) Uani 0.3333 1 d G U P A 2
H61A H 0.827541 0.445280 0.635784 0.240 Uiso 0.3333 1 calc R U P A 2
C62A C 0.841(2) 0.372(2) 0.6372(9) 0.196(8) Uani 0.3333 1 d G U P A 2
H62A H 0.835579 0.368450 0.663573 0.235 Uiso 0.3333 1 calc R U P A 2
C63A C 0.854(2) 0.3325(16) 0.6152(11) 0.191(8) Uani 0.3333 1 d G U P A 2
H63A H 0.857207 0.301340 0.626508 0.229 Uiso 0.3333 1 calc R U P A 2
C64A C 0.862(2) 0.3383(12) 0.5767(11) 0.191(8) Uani 0.3333 1 d DG U P A 2
H64A H 0.870799 0.311061 0.561654 0.229 Uiso 0.3333 1 calc R U P A 2
O1B O 0.7073(7) 0.2406(7) 0.0909(3) 0.230(8) Uani 1 1 d D U . . .
O2B O 0.7370(9) 0.3112(6) 0.1147(5) 0.258(10) Uani 1 1 d D U . . .
H2B H 0.727457 0.323271 0.093847 0.387 Uiso 1 1 calc R U . . .
O3B O 0.9581(6) 0.4420(6) 0.1960(3) 0.191(6) Uani 1 1 d D U . . .
O4B O 1.0120(5) 0.4946(5) 0.2254(4) 0.180(5) Uani 1 1 d D U . . .
H4B H 1.022807 0.499552 0.203477 0.270 Uiso 1 1 calc R U . . .
N1B N 0.7408(3) 0.2787(4) 0.2589(3) 0.118(3) Uani 1 1 d D U . . .
N2B N 0.7099(4) 0.2072(4) 0.2691(2) 0.125(3) Uani 1 1 d D U . . .
N3B N 0.8641(3) 0.3651(3) 0.3098(3) 0.119(3) Uani 1 1 d D U . . .
N4B N 0.8690(4) 0.4165(4) 0.3559(3) 0.128(3) Uani 1 1 d D U . . .
C1B C 0.7294(3) 0.2466(4) 0.2872(3) 0.110(3) Uani 1 1 d D U . . .
C2B C 0.7079(4) 0.2134(4) 0.23031(19) 0.126(4) Uani 1 1 d DG U . . .
C3B C 0.7283(4) 0.2593(4) 0.2240(2) 0.128(4) Uani 1 1 d DG U . . .
C4B C 0.7330(4) 0.2764(3) 0.1872(3) 0.150(5) Uani 1 1 d DG U . . .
H4BA H 0.746959 0.307791 0.182928 0.180 Uiso 1 1 calc R U . . .
C5B C 0.7173(5) 0.2478(4) 0.15676(19) 0.160(5) Uani 1 1 d DG U . . .
C6B C 0.6970(5) 0.2019(4) 0.1631(2) 0.143(5) Uani 1 1 d DG U . . .
H6B H 0.686233 0.182288 0.142234 0.171 Uiso 1 1 calc R U . . .
C7B C 0.6922(4) 0.1847(3) 0.1998(3) 0.142(5) Uani 1 1 d G U . . .
H7B H 0.678314 0.153350 0.204139 0.170 Uiso 1 1 calc R U . . .
C8B C 0.7203(5) 0.2670(5) 0.1170(3) 0.201(7) Uani 1 1 d D U . . .
C9B C 0.8478(4) 0.3734(4) 0.3456(3) 0.111(3) Uani 1 1 d D U . . .
C10B C 0.8996(3) 0.4355(4) 0.3282(2) 0.120(4) Uani 1 1 d DG U . . .
C11B C 0.8957(3) 0.4027(3) 0.2984(3) 0.112(3) Uani 1 1 d DG U . . .
C12B C 0.9211(4) 0.4116(3) 0.2649(2) 0.125(4) Uani 1 1 d DG U . . .
H12B H 0.918469 0.389193 0.244489 0.150 Uiso 1 1 calc R U . . .
C13B C 0.9505(4) 0.4534(3) 0.2612(2) 0.135(4) Uani 1 1 d DG U . . .
C14B C 0.9544(4) 0.4863(3) 0.2910(3) 0.136(4) Uani 1 1 d DG U . . .
H14B H 0.974465 0.514852 0.288450 0.163 Uiso 1 1 calc R U . . .
C15B C 0.9289(4) 0.4773(3) 0.3245(2) 0.133(4) Uani 1 1 d G U . . .
H15B H 0.931582 0.499759 0.344841 0.160 Uiso 1 1 calc R U . . .
C16B C 0.9752(4) 0.4634(4) 0.2239(3) 0.158(6) Uani 1 1 d D U . . .
C17B C 0.7629(5) 0.3261(5) 0.2639(5) 0.137(5) Uani 1 1 d D U . . .
H17C H 0.759570 0.335392 0.290818 0.164 Uiso 1 1 calc R U . . .
H17D H 0.742240 0.349384 0.248652 0.164 Uiso 1 1 calc R U . . .
C18B C 0.8186(5) 0.3317(7) 0.2533(4) 0.148(5) Uani 1 1 d D U . . .
H18C H 0.826700 0.308369 0.232955 0.177 Uiso 1 1 calc R U . . .
H18D H 0.824262 0.364898 0.243456 0.177 Uiso 1 1 calc R U . . .
C19B C 0.8540(5) 0.3229(5) 0.2870(4) 0.136(4) Uani 1 1 d D U . . .
H19C H 0.838771 0.297532 0.303109 0.163 Uiso 1 1 calc R U . . .
H19D H 0.887069 0.310224 0.277757 0.163 Uiso 1 1 calc R U . . .
C20B C 0.6923(5) 0.1633(5) 0.2867(4) 0.148(5) Uani 1 1 d D U . . .
H20C H 0.699232 0.165623 0.314284 0.178 Uiso 1 1 calc R U . . .
H20D H 0.712800 0.135822 0.277015 0.178 Uiso 1 1 calc R U . . .
C21B C 0.6366(5) 0.1520(5) 0.2804(4) 0.181(6) Uani 1 1 d DG U . . .
C22B C 0.6018(6) 0.1891(5) 0.2728(4) 0.219(8) Uani 1 1 d DG U . . .
H22B H 0.613044 0.221976 0.273039 0.263 Uiso 1 1 calc R U . . .
C23B C 0.5507(6) 0.1783(7) 0.2648(5) 0.246(9) Uani 1 1 d G U . . .
H23B H 0.526908 0.203690 0.259667 0.295 Uiso 1 1 calc R U . . .
C24B C 0.5343(6) 0.1302(8) 0.2645(5) 0.257(10) Uani 1 1 d G U . . .
H24B H 0.499330 0.122824 0.259053 0.308 Uiso 1 1 calc R U . . .
C25B C 0.5691(7) 0.0931(6) 0.2721(5) 0.238(9) Uani 1 1 d G U . . .
H25B H 0.557887 0.060243 0.271810 0.286 Uiso 1 1 calc R U . . .
C26B C 0.6203(7) 0.1039(5) 0.2800(5) 0.233(8) Uani 1 1 d DG U . . .
H26B H 0.644024 0.078528 0.285182 0.280 Uiso 1 1 calc R U . . .
C27B C 0.8625(5) 0.4410(5) 0.3915(4) 0.136(5) Uani 1 1 d D U . . .
H27C H 0.836384 0.423664 0.406317 0.163 Uiso 1 1 calc R U . . .
H27D H 0.849941 0.474382 0.386698 0.163 Uiso 1 1 calc R U . . .
C28B C 0.9123(5) 0.4431(5) 0.4141(4) 0.151(5) Uani 1 1 d DG U . . .
C29B C 0.9230(6) 0.4836(5) 0.4364(4) 0.204(7) Uani 1 1 d DG U . . .
H29B H 0.899186 0.509722 0.437173 0.245 Uiso 1 1 calc R U . . .
C30B C 0.9685(7) 0.4859(6) 0.4574(5) 0.247(9) Uani 1 1 d G U . . .
H30B H 0.975817 0.513598 0.472679 0.296 Uiso 1 1 calc R U . . .
C31B C 1.0033(6) 0.4477(7) 0.4563(5) 0.246(9) Uani 1 1 d G U . . .
H31B H 1.034411 0.449312 0.470672 0.295 Uiso 1 1 calc R U . . .
C32B C 0.9926(5) 0.4072(6) 0.4340(5) 0.221(8) Uani 1 1 d G U . . .
H32B H 1.016375 0.381149 0.433158 0.265 Uiso 1 1 calc R U . . .
C33B C 0.9471(6) 0.4049(5) 0.4129(4) 0.183(7) Uani 1 1 d DG U . . .
H33B H 0.939745 0.377272 0.397651 0.220 Uiso 1 1 calc R U . . .
O1C O 0.3486(6) 0.2700(5) 0.3116(6) 0.219(7) Uani 1 1 d D U . . .
O2C O 0.3234(5) 0.1926(6) 0.3148(6) 0.220(7) Uani 1 1 d D U . . .
O3C O 0.5222(8) 0.5280(5) 0.2071(5) 0.261(10) Uani 1 1 d D U . . .
O4C O 0.5261(7) 0.4511(4) 0.1935(4) 0.210(7) Uani 1 1 d D U . . .
H4C H 0.506282 0.459804 0.175726 0.316 Uiso 1 1 calc R U . . .
N1C N 0.5400(4) 0.2577(3) 0.3573(3) 0.121(3) Uani 1 1 d D U . . .
N2C N 0.5580(3) 0.1799(3) 0.3665(3) 0.115(3) Uani 1 1 d D U . . .
N3C N 0.6241(4) 0.3778(3) 0.3089(2) 0.114(3) Uani 1 1 d D U . . .
N4C N 0.6682(3) 0.4375(3) 0.3361(2) 0.112(3) Uani 1 1 d D U . . .
C1C C 0.5775(5) 0.2254(4) 0.3683(3) 0.111(3) Uani 1 1 d D U . . .
C2C C 0.5073(3) 0.1824(4) 0.3532(3) 0.126(4) Uani 1 1 d DG U . . .
C3C C 0.4962(3) 0.2313(3) 0.3476(3) 0.124(4) Uani 1 1 d DG U . . .
C4C C 0.4473(4) 0.2454(3) 0.3355(3) 0.151(5) Uani 1 1 d DG U . . .
H4CA H 0.439777 0.278782 0.331710 0.181 Uiso 1 1 calc R U . . .
C5C C 0.4096(3) 0.2106(4) 0.3290(4) 0.164(5) Uani 1 1 d DG U . . .
C6C C 0.4206(3) 0.1617(3) 0.3346(4) 0.147(5) Uani 1 1 d DG U . . .
H6C H 0.394810 0.137894 0.330172 0.177 Uiso 1 1 calc R U . . .
C7C C 0.4695(4) 0.1476(3) 0.3467(3) 0.143(5) Uani 1 1 d G U . . .
H7C H 0.477044 0.114191 0.350501 0.172 Uiso 1 1 calc R U . . .
C8C C 0.3566(4) 0.2255(5) 0.3174(4) 0.193(7) Uani 1 1 d D U . . .
C9C C 0.6587(4) 0.3884(4) 0.3369(3) 0.107(3) Uani 1 1 d D U . . .
C10C C 0.6395(4) 0.4579(3) 0.3072(2) 0.121(4) Uani 1 1 d DG U . . .
C11C C 0.6123(4) 0.4204(2) 0.2897(3) 0.121(4) Uani 1 1 d DG U . . .
C12C C 0.5792(4) 0.4303(2) 0.2594(3) 0.139(5) Uani 1 1 d DG U . . .
H12C H 0.560643 0.404629 0.247422 0.166 Uiso 1 1 calc R U . . .
C13C C 0.5732(4) 0.4777(3) 0.2465(3) 0.154(5) Uani 1 1 d DG U . . .
C14C C 0.6003(4) 0.5152(2) 0.2640(3) 0.152(5) Uani 1 1 d DG U . . .
H14C H 0.596236 0.547601 0.255167 0.182 Uiso 1 1 calc R U . . .
C15C C 0.6335(4) 0.5053(3) 0.2943(3) 0.136(5) Uani 1 1 d G U . . .
H15C H 0.652005 0.530984 0.306255 0.163 Uiso 1 1 calc R U . . .
C16C C 0.5380(5) 0.4882(4) 0.2139(3) 0.181(6) Uani 1 1 d D U . . .
C17C C 0.5433(6) 0.3099(4) 0.3533(3) 0.122(4) Uani 1 1 d D U . . .
H17E H 0.573536 0.321909 0.367919 0.147 Uiso 1 1 calc R U . . .
H17F H 0.512316 0.324999 0.364103 0.147 Uiso 1 1 calc R U . . .
C18C C 0.5477(5) 0.3251(6) 0.3125(4) 0.132(4) Uani 1 1 d D U . . .
H18E H 0.530470 0.300511 0.296301 0.158 Uiso 1 1 calc R U . . .
H18F H 0.529257 0.356245 0.308816 0.158 Uiso 1 1 calc R U . . .
C19C C 0.6021(5) 0.3313(4) 0.2994(4) 0.125(4) Uani 1 1 d D U . . .
H19E H 0.623702 0.305512 0.310994 0.150 Uiso 1 1 calc R U . . .
H19F H 0.602679 0.327025 0.271616 0.150 Uiso 1 1 calc R U . . .
C20C C 0.5846(5) 0.1360(4) 0.3766(4) 0.124(4) Uani 1 1 d D U . . .
H20E H 0.620445 0.143905 0.384035 0.149 Uiso 1 1 calc R U . . .
H20F H 0.585513 0.114257 0.354275 0.149 Uiso 1 1 calc R U . . .
C21C C 0.5594(4) 0.1098(4) 0.4088(3) 0.138(5) Uani 1 1 d DG U . . .
C22C C 0.5349(5) 0.1362(4) 0.4367(3) 0.155(6) Uani 1 1 d DG U . . .
H22C H 0.534580 0.170697 0.435653 0.186 Uiso 1 1 calc R U . . .
C23C C 0.5109(5) 0.1122(6) 0.4661(3) 0.190(7) Uani 1 1 d G U . . .
H23C H 0.494184 0.130256 0.485140 0.228 Uiso 1 1 calc R U . . .
C24C C 0.5114(5) 0.0618(6) 0.4675(4) 0.198(7) Uani 1 1 d G U . . .
H24C H 0.494964 0.045345 0.487636 0.238 Uiso 1 1 calc R U . . .
C25C C 0.5358(6) 0.0353(4) 0.4396(5) 0.203(7) Uani 1 1 d G U . . .
H25C H 0.536141 0.000876 0.440644 0.244 Uiso 1 1 calc R U . . .
C26C C 0.5598(5) 0.0594(4) 0.4102(4) 0.174(6) Uani 1 1 d DG U . . .
H26C H 0.576539 0.041316 0.391157 0.208 Uiso 1 1 calc R U . . .
C27C C 0.7026(5) 0.4629(5) 0.3610(3) 0.120(4) Uani 1 1 d D U . . .
H27E H 0.718160 0.439297 0.378923 0.144 Uiso 1 1 calc R U . . .
H27F H 0.682552 0.486372 0.375937 0.144 Uiso 1 1 calc R U . . .
C28C C 0.7450(4) 0.4899(4) 0.3419(4) 0.139(5) Uani 1 1 d DG U . . .
C29C C 0.7647(5) 0.5310(4) 0.3599(3) 0.163(6) Uani 1 1 d G U . . .
H29C H 0.751468 0.540973 0.383574 0.195 Uiso 1 1 calc R U . . .
C30C C 0.8036(5) 0.5575(4) 0.3433(5) 0.183(7) Uani 1 1 d G U . . .
H30C H 0.817083 0.585552 0.355577 0.219 Uiso 1 1 calc R U . . .
C31C C 0.8229(4) 0.5429(5) 0.3087(5) 0.180(7) Uani 1 1 d G U . . .
H31C H 0.849573 0.561004 0.297322 0.216 Uiso 1 1 calc R U . . .
C32C C 0.8033(5) 0.5018(6) 0.2907(3) 0.175(6) Uani 1 1 d G U . . .
H32C H 0.816449 0.491874 0.267062 0.210 Uiso 1 1 calc R U . . .
C33C C 0.7643(5) 0.4754(4) 0.3073(4) 0.164(6) Uani 1 1 d G U . . .
H33C H 0.750834 0.447293 0.295058 0.197 Uiso 1 1 calc R U . . .
O1D O 0.4902(8) 0.1319(5) 0.6342(5) 0.251(9) Uani 1 1 d D U . . .
O2D O 0.5011(6) 0.0516(4) 0.6351(4) 0.195(6) Uani 1 1 d D U . . .
H2D H 0.481113 0.053003 0.653437 0.293 Uiso 1 1 calc R U . . .
O3D O 0.3567(6) 0.3264(6) 0.5207(7) 0.275(10) Uani 1 1 d D U . . .
O4D O 0.3401(6) 0.4065(7) 0.5164(8) 0.298(11) Uani 1 1 d D U . . .
H4D H 0.311770 0.399077 0.525773 0.448 Uiso 1 1 calc R U . . .
N1D N 0.6097(4) 0.1869(3) 0.5265(3) 0.127(3) Uani 1 1 d D U . . .
N2D N 0.6425(3) 0.1221(3) 0.5013(2) 0.113(3) Uani 1 1 d D U . . .
N3D N 0.5428(4) 0.3164(4) 0.4749(3) 0.131(4) Uani 1 1 d D U . . .
N4D N 0.5701(4) 0.3891(4) 0.4647(3) 0.132(4) Uani 1 1 d D U . . .
C1D C 0.6416(4) 0.1718(4) 0.4991(3) 0.115(4) Uani 1 1 d D U . . .
C2D C 0.6120(3) 0.1055(4) 0.5300(2) 0.122(4) Uani 1 1 d DG U . . .
C3D C 0.5911(4) 0.1470(3) 0.5459(3) 0.135(4) Uani 1 1 d DG U . . .
C4D C 0.5569(4) 0.1431(3) 0.5755(3) 0.149(5) Uani 1 1 d DG U . . .
H4DA H 0.542570 0.171447 0.586290 0.179 Uiso 1 1 calc R U . . .
C5D C 0.5436(4) 0.0975(3) 0.5892(3) 0.155(5) Uani 1 1 d DG U . . .
C6D C 0.5646(4) 0.0560(3) 0.5733(3) 0.145(5) Uani 1 1 d DG U . . .
H6D H 0.555543 0.024862 0.582685 0.174 Uiso 1 1 calc R U . . .
C7D C 0.5988(4) 0.0600(3) 0.5438(3) 0.136(4) Uani 1 1 d G U . . .
H7D H 0.613080 0.031574 0.532917 0.163 Uiso 1 1 calc R U . . .
C8D C 0.5086(5) 0.0947(4) 0.6222(3) 0.172(6) Uani 1 1 d D U . . .
C9D C 0.5843(5) 0.3418(4) 0.4637(3) 0.122(4) Uani 1 1 d D U . . .
C10D C 0.5208(3) 0.3960(4) 0.4762(3) 0.137(4) Uani 1 1 d DG U . . .
C11D C 0.5042(4) 0.3487(4) 0.4825(3) 0.145(5) Uani 1 1 d DG U . . .
C12D C 0.4547(4) 0.3403(3) 0.4948(4) 0.172(6) Uani 1 1 d DG U . . .
H12D H 0.443349 0.307973 0.499082 0.207 Uiso 1 1 calc R U . . .
C13D C 0.4216(3) 0.3790(4) 0.5007(4) 0.193(6) Uani 1 1 d DG U . . .
C14D C 0.4382(4) 0.4263(4) 0.4944(4) 0.181(6) Uani 1 1 d DG U . . .
H14D H 0.415605 0.452791 0.498435 0.217 Uiso 1 1 calc R U . . .
C15D C 0.4877(4) 0.4348(3) 0.4822(4) 0.157(5) Uani 1 1 d G U . . .
H15D H 0.499058 0.467047 0.477849 0.188 Uiso 1 1 calc R U . . .
C16D C 0.3683(5) 0.3682(6) 0.5139(4) 0.234(8) Uani 1 1 d D U . . .
C17D C 0.5956(6) 0.2359(4) 0.5345(4) 0.134(4) Uani 1 1 d D U . . .
H17G H 0.620364 0.258202 0.522741 0.160 Uiso 1 1 calc R U . . .
H17H H 0.597195 0.241210 0.562252 0.160 Uiso 1 1 calc R U . . .
C18D C 0.5423(6) 0.2474(7) 0.5199(4) 0.160(5) Uani 1 1 d D U . . .
H18G H 0.527428 0.272974 0.536065 0.191 Uiso 1 1 calc R U . . .
H18H H 0.520696 0.218042 0.522255 0.191 Uiso 1 1 calc R U . . .
C19D C 0.5401(7) 0.2643(4) 0.4793(4) 0.150(5) Uani 1 1 d D U . . .
H19G H 0.568803 0.249344 0.465571 0.180 Uiso 1 1 calc R U . . .
H19H H 0.507677 0.252641 0.467355 0.180 Uiso 1 1 calc R U . . .
C20D C 0.6708(5) 0.0894(4) 0.4778(3) 0.115(4) Uani 1 1 d D U . . .
H20G H 0.688012 0.108577 0.457989 0.138 Uiso 1 1 calc R U . . .
H20H H 0.646335 0.067141 0.464897 0.138 Uiso 1 1 calc R U . . .
C21D C 0.7105(4) 0.0597(4) 0.4986(3) 0.131(4) Uani 1 1 d DG U . . .
C22D C 0.7317(5) 0.0759(4) 0.5327(3) 0.152(5) Uani 1 1 d DG U . . .
H22D H 0.722079 0.106641 0.542535 0.183 Uiso 1 1 calc R U . . .
C23D C 0.7670(5) 0.0472(6) 0.5524(3) 0.183(6) Uani 1 1 d G U . . .
H23D H 0.781545 0.058304 0.575703 0.220 Uiso 1 1 calc R U . . .
C24D C 0.7811(5) 0.0023(5) 0.5380(5) 0.198(7) Uani 1 1 d G U . . .
H24D H 0.805269 -0.017322 0.551423 0.238 Uiso 1 1 calc R U . . .
C25D C 0.7599(6) -0.0139(4) 0.5038(5) 0.198(7) Uani 1 1 d G U . . .
H25D H 0.769530 -0.044610 0.493975 0.238 Uiso 1 1 calc R U . . .
C26D C 0.7246(5) 0.0148(4) 0.4841(4) 0.165(6) Uani 1 1 d DG U . . .
H26D H 0.710064 0.003727 0.460806 0.198 Uiso 1 1 calc R U . . .
C27D C 0.6032(6) 0.4283(5) 0.4559(4) 0.147(5) Uani 1 1 d D U . . .
H27G H 0.637154 0.414987 0.449274 0.176 Uiso 1 1 calc R U . . .
H27H H 0.608016 0.448631 0.478783 0.176 Uiso 1 1 calc R U . . .
C28D C 0.5844(5) 0.4599(4) 0.4241(3) 0.175(6) Uani 1 1 d DG U . . .
C29D C 0.6005(6) 0.5080(4) 0.4223(4) 0.203(7) Uani 1 1 d DG U . . .
H29D H 0.623017 0.520635 0.441313 0.244 Uiso 1 1 calc R U . . .
C30D C 0.5835(7) 0.5375(4) 0.3927(5) 0.230(9) Uani 1 1 d G U . . .
H30D H 0.594492 0.570395 0.391494 0.276 Uiso 1 1 calc R U . . .
C31D C 0.5505(7) 0.5190(6) 0.3649(4) 0.235(9) Uani 1 1 d G U . . .
H31D H 0.538967 0.539229 0.344643 0.283 Uiso 1 1 calc R U . . .
C32D C 0.5345(6) 0.4710(7) 0.3666(4) 0.225(8) Uani 1 1 d G U . . .
H32D H 0.511968 0.458302 0.347612 0.270 Uiso 1 1 calc R U . . .
C33D C 0.5515(5) 0.4414(4) 0.3962(4) 0.196(7) Uani 1 1 d DG U . . .
H33D H 0.540493 0.408541 0.397432 0.235 Uiso 1 1 calc R U . . .
O1E O 0.9409(9) 0.1084(7) 0.6574(4) 0.282(11) Uani 1 1 d D U . . .
O2E O 0.9734(6) 0.0393(4) 0.6376(4) 0.186(6) Uani 1 1 d D U . . .
O3E O 0.7267(8) 0.2376(6) 0.7263(4) 0.231(8) Uani 1 1 d D U . . .
O4E O 0.7108(6) 0.3124(7) 0.7484(4) 0.204(6) Uani 1 1 d D U . . .
N1E N 0.8493(4) 0.1756(3) 0.5362(3) 0.135(4) Uani 1 1 d D U . . .
N2E N 0.8502(3) 0.1190(4) 0.4931(3) 0.122(3) Uani 1 1 d D U . . .
N3E N 0.7329(4) 0.2706(4) 0.5804(2) 0.129(3) Uani 1 1 d D U . . .
N4E N 0.7145(4) 0.3470(4) 0.5705(3) 0.129(3) Uani 1 1 d D U . . .
C1E C 0.8335(4) 0.1650(4) 0.5003(3) 0.117(4) Uani 1 1 d D U . . .
C2E C 0.8768(4) 0.1005(4) 0.5241(2) 0.131(4) Uani 1 1 d DG U . . .
C3E C 0.8759(4) 0.1367(3) 0.5515(3) 0.145(5) Uani 1 1 d DG U . . .
C4E C 0.8996(5) 0.1289(3) 0.5866(3) 0.166(6) Uani 1 1 d DG U . . .
H4E H 0.899035 0.153608 0.605406 0.200 Uiso 1 1 calc R U . . .
C5E C 0.9241(5) 0.0851(4) 0.5942(2) 0.179(6) Uani 1 1 d DG U . . .
C6E C 0.9249(5) 0.0489(3) 0.5668(3) 0.156(5) Uani 1 1 d DG U . . .
H6E H 0.941697 0.018978 0.571975 0.187 Uiso 1 1 calc R U . . .
C7E C 0.9013(4) 0.0567(3) 0.5317(2) 0.140(5) Uani 1 1 d G U . . .
H7E H 0.901837 0.031998 0.512908 0.168 Uiso 1 1 calc R U . . .
C8E C 0.9480(5) 0.0772(4) 0.6326(3) 0.193(7) Uani 1 1 d D U . . .
C9E C 0.7267(3) 0.3050(4) 0.5530(3) 0.120(4) Uani 1 1 d D U . . .
C10E C 0.7117(4) 0.3393(4) 0.6094(2) 0.138(4) Uani 1 1 d DG U . . .
C11E C 0.7235(4) 0.2907(4) 0.6155(2) 0.134(4) Uani 1 1 d DG U . . .
C12E C 0.7255(5) 0.2723(3) 0.6521(3) 0.158(5) Uani 1 1 d DG U . . .
H12E H 0.733544 0.239054 0.656318 0.190 Uiso 1 1 calc R U . . .
C13E C 0.7156(5) 0.3025(4) 0.6827(2) 0.168(5) Uani 1 1 d DG U . . .
C14E C 0.7038(5) 0.3511(4) 0.6766(2) 0.166(6) Uani 1 1 d DG U . . .
H14E H 0.697112 0.371783 0.697462 0.199 Uiso 1 1 calc R U . . .
C15E C 0.7018(5) 0.3696(3) 0.6399(3) 0.165(6) Uani 1 1 d G U . . .
H15E H 0.693757 0.402788 0.635777 0.198 Uiso 1 1 calc R U . . .
C16E C 0.7178(5) 0.2825(5) 0.7221(3) 0.183(6) Uani 1 1 d D U . . .
C17E C 0.8390(6) 0.2186(5) 0.5576(4) 0.158(5) Uani 1 1 d D U . . .
H17I H 0.825355 0.244136 0.540504 0.190 Uiso 1 1 calc R U . . .
H17J H 0.871358 0.230654 0.569381 0.190 Uiso 1 1 calc R U . . .
C18E C 0.8004(6) 0.2082(8) 0.5883(4) 0.173(6) Uani 1 1 d D U . . .
H18I H 0.802309 0.173430 0.595269 0.207 Uiso 1 1 calc R U . . .
H18J H 0.809656 0.227445 0.611162 0.207 Uiso 1 1 calc R U . . .
C19E C 0.7464(5) 0.2203(5) 0.5762(5) 0.158(5) Uani 1 1 d D U . . .
H19I H 0.741466 0.211006 0.549307 0.189 Uiso 1 1 calc R U . . .
H19J H 0.722538 0.200405 0.591262 0.189 Uiso 1 1 calc R U . . .
C20E C 0.8396(4) 0.0941(5) 0.4582(3) 0.126(4) Uani 1 1 d D U . . .
H20I H 0.817139 0.114575 0.441828 0.151 Uiso 1 1 calc R U . . .
H20J H 0.821112 0.063499 0.463401 0.151 Uiso 1 1 calc R U . . .
C21E C 0.8884(4) 0.0829(4) 0.4377(4) 0.152(5) Uani 1 1 d DG U . . .
C22E C 0.9280(5) 0.1166(4) 0.4363(4) 0.181(6) Uani 1 1 d DG U . . .
H22E H 0.925374 0.146413 0.449656 0.217 Uiso 1 1 calc R U . . .
C23E C 0.9713(5) 0.1067(6) 0.4153(5) 0.200(7) Uani 1 1 d G U . . .
H23E H 0.998340 0.129800 0.414328 0.240 Uiso 1 1 calc R U . . .
C24E C 0.9751(5) 0.0631(6) 0.3958(4) 0.198(7) Uani 1 1 d G U . . .
H24E H 1.004692 0.056370 0.381410 0.238 Uiso 1 1 calc R U . . .
C25E C 0.9355(6) 0.0294(5) 0.3972(4) 0.204(7) Uani 1 1 d G U . . .
H25E H 0.938078 -0.000447 0.383819 0.245 Uiso 1 1 calc R U . . .
C26E C 0.8922(5) 0.0392(4) 0.4182(4) 0.185(6) Uani 1 1 d DG U . . .
H26E H 0.865112 0.016165 0.419147 0.222 Uiso 1 1 calc R U . . .
C27E C 0.7045(5) 0.3917(5) 0.5510(5) 0.152(5) Uani 1 1 d D U . . .
H27I H 0.709601 0.386652 0.523585 0.182 Uiso 1 1 calc R U . . .
H27J H 0.729746 0.416309 0.559843 0.182 Uiso 1 1 calc R U . . .
C28E C 0.6513(5) 0.4111(5) 0.5567(4) 0.179(6) Uani 1 1 d DG U . . .
C29E C 0.6434(6) 0.4608(4) 0.5602(5) 0.220(8) Uani 1 1 d DG U . . .
H29E H 0.671331 0.482685 0.557795 0.264 Uiso 1 1 calc R U . . .
C30E C 0.5945(7) 0.4786(5) 0.5671(5) 0.248(9) Uani 1 1 d G U . . .
H30E H 0.589087 0.512561 0.569442 0.297 Uiso 1 1 calc R U . . .
C31E C 0.5536(6) 0.4466(7) 0.5706(5) 0.226(9) Uani 1 1 d G U . . .
H31E H 0.520205 0.458761 0.575302 0.271 Uiso 1 1 calc R U . . .
C32E C 0.5615(5) 0.3969(7) 0.5671(5) 0.211(8) Uani 1 1 d G U . . .
H32E H 0.533566 0.375085 0.569514 0.253 Uiso 1 1 calc R U . . .
C33E C 0.6104(5) 0.3792(5) 0.5602(4) 0.179(7) Uani 1 1 d DG U . . .
H33E H 0.615809 0.345207 0.557868 0.214 Uiso 1 1 calc R U . . .
Na1 Na 1.2294(9) 0.2018(9) 0.3171(6) 0.280(8) Uani 0.6667 1 d D U P A 1
O1W O 1.2499(10) 0.2855(11) 0.2975(8) 0.236(12) Uani 0.6667 1 d D U P . .
O2W O 1.240(2) 0.1171(15) 0.3354(15) 0.38(3) Uani 0.6667 1 d D . P A 1
O3W O 1.2225(14) 0.2318(15) 0.3820(9) 0.280(8) Uani 0.6667 1 d D . P . .
O4W O 1.143(4) 0.287(4) 0.4155(16) 0.27(4) Uani 0.25 1 d D . P . .
O5W O 0.755(2) 0.220(3) 0.0181(19) 0.25(2) Uani 0.3333 1 d . U P . .
O6W O 0.721(2) 0.3728(19) 0.0562(12) 0.29(2) Uani 0.5 1 d . U P . .
O7W O 1.0559(10) 0.5288(6) 0.1593(7) 0.265(11) Uani 1 1 d . . . . .
O8W O 0.248(2) 0.387(2) 0.5522(19) 0.24(2) Uani 0.3333 1 d . U P . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Au2 Au1 Au3 179.81(3) . . ?
Au2 Au1 Au12 63.92(2) . . ?
Au3 Au1 Au12 116.01(2) . . ?
Au2 Au1 Au4 63.46(2) . . ?
Au3 Au1 Au4 116.35(3) . . ?
Au12 Au1 Au4 63.97(2) . . ?
Au2 Au1 Au9 116.83(2) . . ?
Au3 Au1 Au9 63.241(19) . . ?
Au12 Au1 Au9 178.82(3) . . ?
Au4 Au1 Au9 115.41(3) . . ?
Au2 Au1 Au7 115.97(3) . . ?
Au3 Au1 Au7 63.89(2) . . ?
Au12 Au1 Au7 115.79(3) . . ?
Au4 Au1 Au7 62.43(2) . . ?
Au9 Au1 Au7 63.12(2) . . ?
Au2 Au1 Au5 116.80(2) . . ?
Au3 Au1 Au5 63.05(2) . . ?
Au12 Au1 Au5 62.55(2) . . ?
Au4 Au1 Au5 64.53(2) . . ?
Au9 Au1 Au5 116.31(2) . . ?
Au7 Au1 Au5 64.21(2) . . ?
Au2 Au1 Au10 63.37(2) . . ?
Au3 Au1 Au10 116.78(3) . . ?
Au12 Au1 Au10 63.14(2) . . ?
Au4 Au1 Au10 116.50(2) . . ?
Au9 Au1 Au10 117.95(3) . . ?
Au7 Au1 Au10 178.87(3) . . ?
Au5 Au1 Au10 115.14(3) . . ?
Au2 Au1 Au11 116.46(3) . . ?
Au3 Au1 Au11 63.73(2) . . ?
Au12 Au1 Au11 117.27(3) . . ?
Au4 Au1 Au11 178.67(3) . . ?
Au9 Au1 Au11 63.37(2) . . ?
Au7 Au1 Au11 116.86(2) . . ?
Au5 Au1 Au11 116.33(3) . . ?
Au10 Au1 Au11 64.22(2) . . ?
Au2 Au1 Au8 63.80(2) . . ?
Au3 Au1 Au8 116.36(2) . . ?
Au12 Au1 Au8 116.86(2) . . ?
Au4 Au1 Au8 117.04(2) . . ?
Au9 Au1 Au8 64.29(2) . . ?
Au7 Au1 Au8 117.35(2) . . ?
Au5 Au1 Au8 178.08(3) . . ?
Au10 Au1 Au8 63.32(2) . . ?
Au11 Au1 Au8 62.13(2) . . ?
Au2 Au1 Au6 63.469(19) . . ?
Au3 Au1 Au6 116.49(2) . . ?
Au12 Au1 Au6 117.63(2) . . ?
Au4 Au1 Au6 64.11(2) . . ?
Au9 Au1 Au6 62.476(19) . . ?
Au7 Au1 Au6 63.86(2) . . ?
Au5 Au1 Au6 118.77(3) . . ?
Au10 Au1 Au6 116.16(3) . . ?
Au11 Au1 Au6 114.60(2) . . ?
Au8 Au1 Au6 63.15(2) . . ?
Au2 Au1 Au13 116.97(2) . . ?
Au3 Au1 Au13 63.08(2) . . ?
Au12 Au1 Au13 64.40(2) . . ?
Au4 Au1 Au13 118.70(3) . . ?
Au9 Au1 Au13 115.54(2) . . ?
Au7 Au1 Au13 117.46(3) . . ?
Au5 Au1 Au13 63.78(2) . . ?
Au10 Au1 Au13 62.58(2) . . ?
Au11 Au1 Au13 62.58(2) . . ?
Au8 Au1 Au13 114.30(3) . . ?
Au6 Au1 Au13 177.15(3) . . ?
Cl1 Au2 Au1 179.70(9) . . ?
Cl1 Au2 Au10 120.89(8) . . ?
Au1 Au2 Au10 58.957(19) . . ?
Cl1 Au2 Au4 121.17(8) . . ?
Au1 Au2 Au4 58.805(19) . . ?
Au10 Au2 Au4 108.99(2) . . ?
Cl1 Au2 Au6 121.24(8) . . ?
Au1 Au2 Au6 59.033(18) . . ?
Au10 Au2 Au6 108.88(2) . . ?
Au4 Au2 Au6 61.07(2) . . ?
Cl1 Au2 Au12 121.17(8) . . ?
Au1 Au2 Au12 58.543(18) . . ?
Au10 Au2 Au12 59.94(2) . . ?
Au4 Au2 Au12 60.63(2) . . ?
Au6 Au2 Au12 109.41(2) . . ?
Cl1 Au2 Au8 121.34(8) . . ?
Au1 Au2 Au8 58.851(19) . . ?
Au10 Au2 Au8 60.240(18) . . ?
Au4 Au2 Au8 109.06(2) . . ?
Au6 Au2 Au8 60.086(19) . . ?
Au12 Au2 Au8 108.36(2) . . ?
Cl2 Au3 Au1 179.72(10) . . ?
Cl2 Au3 Au5 120.71(9) . . ?
Au1 Au3 Au5 59.055(19) . . ?
Cl2 Au3 Au9 121.37(8) . . ?
Au1 Au3 Au9 58.919(18) . . ?
Au5 Au3 Au9 109.39(2) . . ?
Cl2 Au3 Au13 120.50(8) . . ?
Au1 Au3 Au13 59.281(19) . . ?
Au5 Au3 Au13 61.17(2) . . ?
Au9 Au3 Au13 108.88(2) . . ?
Cl2 Au3 Au11 121.29(10) . . ?
Au1 Au3 Au11 58.80(2) . . ?
Au5 Au3 Au11 108.95(2) . . ?
Au9 Au3 Au11 60.31(2) . . ?
Au13 Au3 Au11 59.75(2) . . ?
Cl2 Au3 Au7 121.47(9) . . ?
Au1 Au3 Au7 58.611(19) . . ?
Au5 Au3 Au7 61.10(2) . . ?
Au9 Au3 Au7 59.97(2) . . ?
Au13 Au3 Au7 109.83(2) . . ?
Au11 Au3 Au7 108.45(2) . . ?
C1A Au4 Au1 175.4(3) . . ?
C1A Au4 Au7 116.6(3) . . ?
Au1 Au4 Au7 58.864(19) . . ?
C1A Au4 Au2 125.6(3) . . ?
Au1 Au4 Au2 57.737(19) . . ?
Au7 Au4 Au2 108.20(2) . . ?
C1A Au4 Au12 125.9(3) . . ?
Au1 Au4 Au12 57.992(19) . . ?
Au7 Au4 Au12 107.91(2) . . ?
Au2 Au4 Au12 59.99(2) . . ?
C1A Au4 Au6 119.8(3) . . ?
Au1 Au4 Au6 58.173(19) . . ?
Au7 Au4 Au6 60.650(19) . . ?
Au2 Au4 Au6 59.595(19) . . ?
Au12 Au4 Au6 107.73(2) . . ?
C1A Au4 Au5 121.3(3) . . ?
Au1 Au4 Au5 57.825(19) . . ?
Au7 Au4 Au5 60.729(19) . . ?
Au2 Au4 Au5 106.59(2) . . ?
Au12 Au4 Au5 58.46(2) . . ?
Au6 Au4 Au5 108.15(2) . . ?
C9A Au5 Au1 176.0(3) . . ?
C9A Au5 Au12 117.5(3) . . ?
Au1 Au5 Au12 58.609(19) . . ?
C9A Au5 Au3 124.6(3) . . ?
Au1 Au5 Au3 57.898(19) . . ?
Au12 Au5 Au3 108.36(3) . . ?
C9A Au5 Au13 119.4(3) . . ?
Au1 Au5 Au13 58.35(2) . . ?
Au12 Au5 Au13 61.20(2) . . ?
Au3 Au5 Au13 59.57(2) . . ?
C9A Au5 Au7 125.9(3) . . ?
Au1 Au5 Au7 57.878(19) . . ?
Au12 Au5 Au7 107.34(2) . . ?
Au3 Au5 Au7 60.02(2) . . ?
Au13 Au5 Au7 107.71(2) . . ?
C9A Au5 Au4 122.2(3) . . ?
Au1 Au5 Au4 57.648(19) . . ?
Au12 Au5 Au4 60.31(2) . . ?
Au3 Au5 Au4 106.48(2) . . ?
Au13 Au5 Au4 108.33(2) . . ?
Au7 Au5 Au4 58.178(19) . . ?
C1B Au6 Au1 173.1(3) . . ?
C1B Au6 Au9 115.5(3) . . ?
Au1 Au6 Au9 58.578(18) . . ?
C1B Au6 Au2 125.0(3) . . ?
Au1 Au6 Au2 57.498(18) . . ?
Au9 Au6 Au2 108.45(2) . . ?
C1B Au6 Au8 116.3(3) . . ?
Au1 Au6 Au8 58.413(19) . . ?
Au9 Au6 Au8 61.320(19) . . ?
Au2 Au6 Au8 60.185(19) . . ?
C1B Au6 Au7 123.5(3) . . ?
Au1 Au6 Au7 57.912(19) . . ?
Au9 Au6 Au7 59.83(2) . . ?
Au2 Au6 Au7 106.21(2) . . ?
Au8 Au6 Au7 108.36(2) . . ?
C1B Au6 Au4 129.2(2) . . ?
Au1 Au6 Au4 57.712(19) . . ?
Au9 Au6 Au4 106.97(2) . . ?
Au2 Au6 Au4 59.330(19) . . ?
Au8 Au6 Au4 107.75(2) . . ?
Au7 Au6 Au4 58.420(19) . . ?
C9B Au7 Au1 177.9(3) . . ?
C9B Au7 Au4 119.2(3) . . ?
Au1 Au7 Au4 58.710(19) . . ?
C9B Au7 Au9 123.4(2) . . ?
Au1 Au7 Au9 58.415(19) . . ?
Au4 Au7 Au9 108.40(2) . . ?
C9B Au7 Au3 124.1(3) . . ?
Au1 Au7 Au3 57.501(19) . . ?
Au4 Au7 Au3 107.90(2) . . ?
Au9 Au7 Au3 59.55(2) . . ?
C9B Au7 Au6 121.4(3) . . ?
Au1 Au7 Au6 58.226(19) . . ?
Au4 Au7 Au6 60.930(19) . . ?
Au9 Au7 Au6 59.095(19) . . ?
Au3 Au7 Au6 106.63(2) . . ?
C9B Au7 Au5 121.2(3) . . ?
Au1 Au7 Au5 57.91(2) . . ?
Au4 Au7 Au5 61.092(19) . . ?
Au9 Au7 Au5 107.26(2) . . ?
Au3 Au7 Au5 58.881(19) . . ?
Au6 Au7 Au5 108.65(2) . . ?
C1C Au8 Au1 174.8(3) . . ?
C1C Au8 Au11 115.9(3) . . ?
Au1 Au8 Au11 58.896(19) . . ?
C1C Au8 Au6 125.9(2) . . ?
Au1 Au8 Au6 58.432(19) . . ?
Au11 Au8 Au6 108.06(2) . . ?
C1C Au8 Au10 119.8(3) . . ?
Au1 Au8 Au10 58.223(19) . . ?
Au11 Au8 Au10 61.359(19) . . ?
Au6 Au8 Au10 108.00(2) . . ?
C1C Au8 Au2 126.7(3) . . ?
Au1 Au8 Au2 57.345(18) . . ?
Au11 Au8 Au2 108.29(2) . . ?
Au6 Au8 Au2 59.729(19) . . ?
Au10 Au8 Au2 59.513(18) . . ?
C1C Au8 Au9 120.9(3) . . ?
Au1 Au8 Au9 57.687(18) . . ?
Au11 Au8 Au9 60.056(19) . . ?
Au6 Au8 Au9 58.782(19) . . ?
Au10 Au8 Au9 108.10(2) . . ?
Au2 Au8 Au9 106.10(2) . . ?
C9C Au9 Au1 176.0(2) . . ?
C9C Au9 Au6 117.8(2) . . ?
Au1 Au9 Au6 58.947(19) . . ?
C9C Au9 Au3 123.5(3) . . ?
Au1 Au9 Au3 57.841(18) . . ?
Au6 Au9 Au3 108.94(2) . . ?
C9C Au9 Au7 118.3(3) . . ?
Au1 Au9 Au7 58.461(19) . . ?
Au6 Au9 Au7 61.078(19) . . ?
Au3 Au9 Au7 60.48(2) . . ?
C9C Au9 Au11 125.6(2) . . ?
Au1 Au9 Au11 58.449(18) . . ?
Au6 Au9 Au11 107.72(2) . . ?
Au3 Au9 Au11 60.25(2) . . ?
Au7 Au9 Au11 108.81(2) . . ?
C9C Au9 Au8 123.1(3) . . ?
Au1 Au9 Au8 58.025(18) . . ?
Au6 Au9 Au8 59.898(19) . . ?
Au3 Au9 Au8 106.79(2) . . ?
Au7 Au9 Au8 108.22(2) . . ?
Au11 Au9 Au8 58.522(19) . . ?
C1D Au10 Au1 174.6(3) . . ?
C1D Au10 Au13 116.0(3) . . ?
Au1 Au10 Au13 58.94(2) . . ?
C1D Au10 Au2 125.3(3) . . ?
Au1 Au10 Au2 57.674(19) . . ?
Au13 Au10 Au2 109.03(2) . . ?
C1D Au10 Au12 118.3(3) . . ?
Au1 Au10 Au12 58.297(19) . . ?
Au13 Au10 Au12 61.49(2) . . ?
Au2 Au10 Au12 60.349(19) . . ?
C1D Au10 Au8 126.7(2) . . ?
Au1 Au10 Au8 58.460(19) . . ?
Au13 Au10 Au8 107.41(2) . . ?
Au2 Au10 Au8 60.247(19) . . ?
Au12 Au10 Au8 108.70(2) . . ?
C1D Au10 Au11 122.1(3) . . ?
Au1 Au10 Au11 57.965(19) . . ?
Au13 Au10 Au11 59.332(19) . . ?
Au2 Au10 Au11 106.64(2) . . ?
Au12 Au10 Au11 107.99(2) . . ?
Au8 Au10 Au11 58.537(18) . . ?
C9D Au11 Au1 176.1(3) . . ?
C9D Au11 Au8 117.3(3) . . ?
Au1 Au11 Au8 58.979(19) . . ?
C9D Au11 Au13 124.7(3) . . ?
Au1 Au11 Au13 58.858(19) . . ?
Au8 Au11 Au13 108.63(2) . . ?
C9D Au11 Au3 125.0(3) . . ?
Au1 Au11 Au3 57.472(19) . . ?
Au8 Au11 Au3 108.43(2) . . ?
Au13 Au11 Au3 59.75(2) . . ?
C9D Au11 Au9 119.8(3) . . ?
Au1 Au11 Au9 58.185(19) . . ?
Au8 Au11 Au9 61.423(19) . . ?
Au13 Au11 Au9 108.17(3) . . ?
Au3 Au11 Au9 59.43(2) . . ?
C9D Au11 Au10 121.8(3) . . ?
Au1 Au11 Au10 57.812(18) . . ?
Au8 Au11 Au10 60.104(19) . . ?
Au13 Au11 Au10 59.249(19) . . ?
Au3 Au11 Au10 106.36(2) . . ?
Au9 Au11 Au10 108.18(2) . . ?
C1E Au12 Au1 175.0(3) . . ?
C1E Au12 Au5 116.2(3) . . ?
Au1 Au12 Au5 58.841(19) . . ?
C1E Au12 Au10 125.6(3) . . ?
Au1 Au12 Au10 58.558(19) . . ?
Au5 Au12 Au10 108.29(2) . . ?
C1E Au12 Au2 126.3(3) . . ?
Au1 Au12 Au2 57.532(18) . . ?
Au5 Au12 Au2 108.31(2) . . ?
Au10 Au12 Au2 59.715(19) . . ?
C1E Au12 Au4 120.1(3) . . ?
Au1 Au12 Au4 58.039(19) . . ?
Au5 Au12 Au4 61.23(2) . . ?
Au10 Au12 Au4 107.81(2) . . ?
Au2 Au12 Au4 59.38(2) . . ?
C1E Au12 Au13 120.6(3) . . ?
Au1 Au12 Au13 58.148(18) . . ?
Au5 Au12 Au13 60.43(2) . . ?
Au10 Au12 Au13 59.054(19) . . ?
Au2 Au12 Au13 106.62(2) . . ?
Au4 Au12 Au13 108.44(2) . . ?
C9E Au13 Au1 174.3(3) . . ?
C9E Au13 Au10 117.0(3) . . ?
Au1 Au13 Au10 58.479(19) . . ?
C9E Au13 Au11 116.7(2) . . ?
Au1 Au13 Au11 58.558(19) . . ?
Au10 Au13 Au11 61.419(19) . . ?
C9E Au13 Au3 123.9(3) . . ?
Au1 Au13 Au3 57.637(19) . . ?
Au10 Au13 Au3 108.64(2) . . ?
Au11 Au13 Au3 60.50(2) . . ?
C9E Au13 Au5 127.9(3) . . ?
Au1 Au13 Au5 57.87(2) . . ?
Au10 Au13 Au5 106.95(2) . . ?
Au11 Au13 Au5 108.03(2) . . ?
Au3 Au13 Au5 59.26(2) . . ?
C9E Au13 Au12 124.4(3) . . ?
Au1 Au13 Au12 57.450(18) . . ?
Au10 Au13 Au12 59.457(19) . . ?
Au11 Au13 Au12 108.04(2) . . ?
Au3 Au13 Au12 105.87(2) . . ?
Au5 Au13 Au12 58.370(19) . . ?
C8A O1A Na1 104.5(15) . . ?
C8A O2A Na1 87.9(16) . . ?
C16A O4A H4A 109.5 . . ?
C40A O6A H6A 109.5 . . ?
C47A O8A H8A 109.5 . . ?
C1A N1A C3A 109.8(14) . . ?
C1A N1A C17A 128.9(17) . . ?
C3A N1A C17A 121.1(18) . . ?
C1A N2A C2A 109.4(16) . . ?
C1A N2A C20A 121.4(16) . . ?
C2A N2A C20A 128.9(18) . . ?
C9A N3A C11A 111.7(13) . . ?
C9A N3A C19A 120.2(15) . . ?
C11A N3A C19A 128.1(16) . . ?
C9A N4A C10A 110.4(14) . . ?
C9A N4A C27A 126.2(18) . . ?
C10A N4A C27A 123(2) . . ?
C1A N5A C35A 112(2) . . ?
C1A N5A C48A 120(3) . . ?
C35A N5A C48A 128(3) . . ?
C1A N6A C34A 119(3) . . ?
C1A N6A C51A 133(3) . . ?
C34A N6A C51A 108(3) . . ?
C9A N7A C42A 113(2) . . ?
C9A N7A C50A 136(3) . . ?
C42A N7A C50A 111(3) . . ?
C9A N8A C41A 109(2) . . ?
C9A N8A C58A 120(4) . . ?
C41A N8A C58A 131(4) . . ?
N5A C1A N6A 100(3) . . ?
N2A C1A N1A 107.3(15) . . ?
N5A C1A Au4 129.5(13) . . ?
N2A C1A Au4 127.2(10) . . ?
N6A C1A Au4 128.3(15) . . ?
N1A C1A Au4 125.5(9) . . ?
N2A C2A C3A 107.5(15) . . ?
N2A C2A C7A 132.5(15) . . ?
C3A C2A C7A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A N1A 106.0(14) . . ?
C4A C3A N1A 134.0(14) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A C8A 120.6(7) . . ?
C4A C5A C8A 119.2(7) . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6AA 120.0 . . ?
C7A C6A H6AA 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C2A C7A H7A 120.0 . . ?
O1A C8A O2A 121(2) . . ?
O1A C8A C5A 119.7(13) . . ?
O2A C8A C5A 119.3(14) . . ?
N8A C9A N7A 105(2) . . ?
N3A C9A N4A 105.3(13) . . ?
N8A C9A Au5 131.6(13) . . ?
N7A C9A Au5 122.1(12) . . ?
N3A C9A Au5 127.9(9) . . ?
N4A C9A Au5 126.0(9) . . ?
C11A C10A C15A 120.0 . . ?
C11A C10A N4A 107.5(13) . . ?
C15A C10A N4A 132.5(13) . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A N3A 105.1(12) . . ?
C12A C11A N3A 134.9(12) . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A C16A 120.8(7) . . ?
C14A C13A C16A 119.2(7) . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C10A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C10A C15A H15A 120.0 . . ?
O3A C16A O4A 128.0(18) . . ?
O3A C16A C13A 118.8(12) . . ?
O4A C16A C13A 113.2(11) . . ?
N1A C17A C18A 115.3(17) . . ?
N1A C17A H17A 108.5 . . ?
C18A C17A H17A 108.5 . . ?
N1A C17A H17B 108.5 . . ?
C18A C17A H17B 108.5 . . ?
H17A C17A H17B 107.5 . . ?
C19A C18A C17A 113.9(14) . . ?
C19A C18A H18A 108.8 . . ?
C17A C18A H18A 108.8 . . ?
C19A C18A H18B 108.8 . . ?
C17A C18A H18B 108.8 . . ?
H18A C18A H18B 107.7 . . ?
N3A C19A C18A 109.3(16) . . ?
N3A C19A H19A 109.8 . . ?
C18A C19A H19A 109.8 . . ?
N3A C19A H19B 109.8 . . ?
C18A C19A H19B 109.8 . . ?
H19A C19A H19B 108.3 . . ?
N2A C20A C21A 121.6(13) . . ?
N2A C20A H20A 106.9 . . ?
C21A C20A H20A 106.9 . . ?
N2A C20A H20B 106.9 . . ?
C21A C20A H20B 106.9 . . ?
H20A C20A H20B 106.7 . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A C20A 119.3(8) . . ?
C26A C21A C20A 120.7(8) . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
N4A C27A C28A 112.4(15) . . ?
N4A C27A H27A 109.1 . . ?
C28A C27A H27A 109.1 . . ?
N4A C27A H27B 109.1 . . ?
C28A C27A H27B 109.1 . . ?
H27A C27A H27B 107.9 . . ?
C29A C28A C33A 120.0 . . ?
C29A C28A C27A 119.2(8) . . ?
C33A C28A C27A 120.8(8) . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A C28A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
N6A C34A C35A 99(3) . . ?
N6A C34A C39A 141(3) . . ?
C35A C34A C39A 120.0 . . ?
N5A C35A C34A 110(2) . . ?
N5A C35A C36A 130(2) . . ?
C34A C35A C36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A C40A 119.2(8) . . ?
C38A C37A C40A 120.8(8) . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A C34A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C34A C39A H39A 120.0 . . ?
O5A C40A O6A 140(3) . . ?
O5A C40A C37A 112(2) . . ?
O6A C40A C37A 107.8(18) . . ?
C42A C41A C46A 120.0 . . ?
C42A C41A N8A 109(2) . . ?
C46A C41A N8A 131(2) . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A N7A 103(2) . . ?
C43A C42A N7A 137(2) . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A C47A 120.1(8) . . ?
C45A C44A C47A 119.9(8) . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
O7A C47A O8A 148(5) . . ?
O7A C47A C44A 108(3) . . ?
O8A C47A C44A 104(2) . . ?
N5A C48A C49A 114(3) . . ?
N5A C48A H48A 108.7 . . ?
C49A C48A H48A 108.7 . . ?
N5A C48A H48B 108.7 . . ?
C49A C48A H48B 108.7 . . ?
H48A C48A H48B 107.6 . . ?
C48A C49A C50A 111.1(15) . . ?
C48A C49A H49A 109.4 . . ?
C50A C49A H49A 109.4 . . ?
C48A C49A H49B 109.4 . . ?
C50A C49A H49B 109.4 . . ?
H49A C49A H49B 108.0 . . ?
N7A C50A C49A 115(3) . . ?
N7A C50A H50A 108.5 . . ?
C49A C50A H50A 108.5 . . ?
N7A C50A H50B 108.5 . . ?
C49A C50A H50B 108.5 . . ?
H50A C50A H50B 107.5 . . ?
N6A C51A C52A 106.5(15) . . ?
N6A C51A H51A 110.4 . . ?
C52A C51A H51A 110.4 . . ?
N6A C51A H51B 110.4 . . ?
C52A C51A H51B 110.4 . . ?
H51A C51A H51B 108.6 . . ?
C53A C52A C57A 120.0 . . ?
C53A C52A C51A 120.1(9) . . ?
C57A C52A C51A 119.2(9) . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A C52A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C52A C57A H57A 120.0 . . ?
N8A C58A C59A 115(3) . . ?
N8A C58A H58A 108.6 . . ?
C59A C58A H58A 108.6 . . ?
N8A C58A H58B 108.6 . . ?
C59A C58A H58B 108.6 . . ?
H58A C58A H58B 107.6 . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A C58A 119.8(8) . . ?
C64A C59A C58A 120.1(8) . . ?
C59A C60A C61A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C59A C64A H64A 120.0 . . ?
C8B O2B H2B 109.5 . . ?
C16B O4B H4B 109.5 . . ?
C1B N1B C3B 110.5(10) . . ?
C1B N1B C17B 126.2(10) . . ?
C3B N1B C17B 123.4(11) . . ?
C1B N2B C2B 112.1(10) . . ?
C1B N2B C20B 126.3(10) . . ?
C2B N2B C20B 121.7(11) . . ?
C9B N3B C11B 110.1(9) . . ?
C9B N3B C19B 126.9(10) . . ?
C11B N3B C19B 122.9(11) . . ?
C9B N4B C10B 112.2(10) . . ?
C9B N4B C27B 126.3(10) . . ?
C10B N4B C27B 121.5(11) . . ?
N2B C1B N1B 105.1(10) . . ?
N2B C1B Au6 127.1(8) . . ?
N1B C1B Au6 127.8(8) . . ?
N2B C2B C3B 105.3(8) . . ?
N2B C2B C7B 134.7(8) . . ?
C3B C2B C7B 120.0 . . ?
N1B C3B C4B 132.9(8) . . ?
N1B C3B C2B 107.1(8) . . ?
C4B C3B C2B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4BA 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C8B 120.2(6) . . ?
C6B C5B C8B 119.7(6) . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C2B C7B H7B 120.0 . . ?
O1B C8B O2B 126.9(15) . . ?
O1B C8B C5B 118.6(11) . . ?
O2B C8B C5B 114.4(10) . . ?
N4B C9B N3B 105.3(10) . . ?
N4B C9B Au7 126.1(8) . . ?
N3B C9B Au7 128.5(8) . . ?
N4B C10B C11B 104.9(8) . . ?
N4B C10B C15B 135.1(8) . . ?
C11B C10B C15B 120.0 . . ?
N3B C11B C12B 132.6(7) . . ?
N3B C11B C10B 107.4(7) . . ?
C12B C11B C10B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B C16B 121.3(6) . . ?
C12B C13B C16B 118.6(6) . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C14B C15B C10B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C10B C15B H15B 120.0 . . ?
O3B C16B O4B 127.8(13) . . ?
O3B C16B C13B 117.6(10) . . ?
O4B C16B C13B 114.7(9) . . ?
N1B C17B C18B 116.5(12) . . ?
N1B C17B H17C 108.2 . . ?
C18B C17B H17C 108.2 . . ?
N1B C17B H17D 108.2 . . ?
C18B C17B H17D 108.2 . . ?
H17C C17B H17D 107.3 . . ?
C19B C18B C17B 111.3(11) . . ?
C19B C18B H18C 109.4 . . ?
C17B C18B H18C 109.4 . . ?
C19B C18B H18D 109.4 . . ?
C17B C18B H18D 109.4 . . ?
H18C C18B H18D 108.0 . . ?
N3B C19B C18B 114.5(12) . . ?
N3B C19B H19C 108.6 . . ?
C18B C19B H19C 108.6 . . ?
N3B C19B H19D 108.6 . . ?
C18B C19B H19D 108.6 . . ?
H19C C19B H19D 107.6 . . ?
N2B C20B C21B 115.2(9) . . ?
N2B C20B H20C 108.5 . . ?
C21B C20B H20C 108.5 . . ?
N2B C20B H20D 108.5 . . ?
C21B C20B H20D 108.5 . . ?
H20C C20B H20D 107.5 . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B C20B 120.1(7) . . ?
C26B C21B C20B 119.8(7) . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
N4B C27B C28B 111.4(9) . . ?
N4B C27B H27C 109.3 . . ?
C28B C27B H27C 109.3 . . ?
N4B C27B H27D 109.3 . . ?
C28B C27B H27D 109.3 . . ?
H27C C27B H27D 108.0 . . ?
C29B C28B C33B 120.0 . . ?
C29B C28B C27B 119.5(7) . . ?
C33B C28B C27B 120.5(7) . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C28B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C28B C33B H33B 120.0 . . ?
C8C O2C Na1 127.4(14) . 1_455 ?
C16C O4C H4C 109.5 . . ?
C1C N1C C3C 107.9(9) . . ?
C1C N1C C17C 128.9(10) . . ?
C3C N1C C17C 123.1(10) . . ?
C1C N2C C2C 108.8(9) . . ?
C1C N2C C20C 126.0(10) . . ?
C2C N2C C20C 125.2(10) . . ?
C9C N3C C11C 108.2(8) . . ?
C9C N3C C19C 128.0(9) . . ?
C11C N3C C19C 123.8(9) . . ?
C9C N4C C10C 108.8(8) . . ?
C9C N4C C27C 125.5(9) . . ?
C10C N4C C27C 125.6(9) . . ?
N2C C1C N1C 108.8(10) . . ?
N2C C1C Au8 125.8(8) . . ?
N1C C1C Au8 125.2(7) . . ?
C3C C2C C7C 120.0 . . ?
C3C C2C N2C 106.8(8) . . ?
C7C C2C N2C 133.2(8) . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C N1C 132.2(8) . . ?
C2C C3C N1C 107.8(8) . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C H4CA 120.0 . . ?
C5C C4C H4CA 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C6C C5C C8C 119.6(6) . . ?
C4C C5C C8C 120.3(6) . . ?
C7C C6C C5C 120.0 . . ?
C7C C6C H6C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C6C C7C C2C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C2C C7C H7C 120.0 . . ?
O2C C8C O1C 125.4(15) . . ?
O2C C8C C5C 117.1(11) . . ?
O1C C8C C5C 117.5(10) . . ?
N3C C9C N4C 108.3(9) . . ?
N3C C9C Au9 126.1(7) . . ?
N4C C9C Au9 125.6(7) . . ?
N4C C10C C11C 106.9(7) . . ?
N4C C10C C15C 133.1(7) . . ?
C11C C10C C15C 120.0 . . ?
N3C C11C C10C 107.8(6) . . ?
N3C C11C C12C 132.1(6) . . ?
C10C C11C C12C 120.0 . . ?
C13C C12C C11C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C11C C12C H12C 120.0 . . ?
C12C C13C C14C 120.0 . . ?
C12C C13C C16C 120.0(5) . . ?
C14C C13C C16C 120.0(5) . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C14C C15C C10C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C10C C15C H15C 120.0 . . ?
O3C C16C O4C 122.5(12) . . ?
O3C C16C C13C 122.7(10) . . ?
O4C C16C C13C 114.8(9) . . ?
N1C C17C C18C 111.9(10) . . ?
N1C C17C H17E 109.2 . . ?
C18C C17C H17E 109.2 . . ?
N1C C17C H17F 109.2 . . ?
C18C C17C H17F 109.2 . . ?
H17E C17C H17F 107.9 . . ?
C19C C18C C17C 114.5(11) . . ?
C19C C18C H18E 108.6 . . ?
C17C C18C H18E 108.6 . . ?
C19C C18C H18F 108.6 . . ?
C17C C18C H18F 108.6 . . ?
H18E C18C H18F 107.6 . . ?
N3C C19C C18C 113.7(10) . . ?
N3C C19C H19E 108.8 . . ?
C18C C19C H19E 108.8 . . ?
N3C C19C H19F 108.8 . . ?
C18C C19C H19F 108.8 . . ?
H19E C19C H19F 107.7 . . ?
N2C C20C C21C 112.0(8) . . ?
N2C C20C H20E 109.2 . . ?
C21C C20C H20E 109.2 . . ?
N2C C20C H20F 109.2 . . ?
C21C C20C H20F 109.2 . . ?
H20E C20C H20F 107.9 . . ?
C22C C21C C26C 120.0 . . ?
C22C C21C C20C 119.8(7) . . ?
C26C C21C C20C 120.2(7) . . ?
C23C C22C C21C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
C22C C23C C24C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
C24C C23C H23C 120.0 . . ?
C25C C24C C23C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C23C C24C H24C 120.0 . . ?
C26C C25C C24C 120.0 . . ?
C26C C25C H25C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C25C C26C C21C 120.0 . . ?
C25C C26C H26C 120.0 . . ?
C21C C26C H26C 120.0 . . ?
N4C C27C C28C 115.3(10) . . ?
N4C C27C H27E 108.5 . . ?
C28C C27C H27E 108.5 . . ?
N4C C27C H27F 108.5 . . ?
C28C C27C H27F 108.5 . . ?
H27E C27C H27F 107.5 . . ?
C29C C28C C33C 120.0 . . ?
C29C C28C C27C 117.8(11) . . ?
C33C C28C C27C 122.2(11) . . ?
C28C C29C C30C 120.0 . . ?
C28C C29C H29C 120.0 . . ?
C30C C29C H29C 120.0 . . ?
C31C C30C C29C 120.0 . . ?
C31C C30C H30C 120.0 . . ?
C29C C30C H30C 120.0 . . ?
C30C C31C C32C 120.0 . . ?
C30C C31C H31C 120.0 . . ?
C32C C31C H31C 120.0 . . ?
C33C C32C C31C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
C31C C32C H32C 120.0 . . ?
C32C C33C C28C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C28C C33C H33C 120.0 . . ?
C8D O2D H2D 109.5 . . ?
C16D O4D H4D 109.5 . . ?
C1D N1D C3D 109.6(10) . . ?
C1D N1D C17D 126.6(10) . . ?
C3D N1D C17D 123.8(11) . . ?
C1D N2D C2D 111.3(9) . . ?
C1D N2D C20D 126.9(10) . . ?
C2D N2D C20D 121.8(10) . . ?
C9D N3D C11D 108.2(11) . . ?
C9D N3D C19D 126.0(11) . . ?
C11D N3D C19D 125.8(12) . . ?
C9D N4D C10D 113.5(11) . . ?
C9D N4D C27D 124.0(11) . . ?
C10D N4D C27D 122.5(11) . . ?
N1D C1D N2D 106.0(10) . . ?
N1D C1D Au10 127.1(8) . . ?
N2D C1D Au10 126.8(8) . . ?
N2D C2D C3D 105.1(8) . . ?
N2D C2D C7D 134.9(8) . . ?
C3D C2D C7D 120.0 . . ?
N1D C3D C2D 108.0(8) . . ?
N1D C3D C4D 132.0(8) . . ?
C2D C3D C4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4DA 120.0 . . ?
C3D C4D H4DA 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D C8D 118.5(6) . . ?
C6D C5D C8D 121.4(6) . . ?
C7D C6D C5D 120.0 . . ?
C7D C6D H6D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C6D C7D C2D 120.0 . . ?
C6D C7D H7D 120.0 . . ?
C2D C7D H7D 120.0 . . ?
O1D C8D O2D 126.3(13) . . ?
O1D C8D C5D 118.7(10) . . ?
O2D C8D C5D 115.0(9) . . ?
N3D C9D N4D 105.7(11) . . ?
N3D C9D Au11 126.5(8) . . ?
N4D C9D Au11 127.7(10) . . ?
N4D C10D C11D 102.4(9) . . ?
N4D C10D C15D 137.6(9) . . ?
C11D C10D C15D 120.0 . . ?
N3D C11D C10D 110.2(9) . . ?
N3D C11D C12D 129.8(9) . . ?
C10D C11D C12D 120.0 . . ?
C13D C12D C11D 120.0 . . ?
C13D C12D H12D 120.0 . . ?
C11D C12D H12D 120.0 . . ?
C14D C13D C12D 120.0 . . ?
C14D C13D C16D 121.8(6) . . ?
C12D C13D C16D 118.2(6) . . ?
C13D C14D C15D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C15D C14D H14D 120.0 . . ?
C14D C15D C10D 120.0 . . ?
C14D C15D H15D 120.0 . . ?
C10D C15D H15D 120.0 . . ?
O3D C16D O4D 127.9(17) . . ?
O3D C16D C13D 119.1(12) . . ?
O4D C16D C13D 113.0(11) . . ?
N1D C17D C18D 111.8(12) . . ?
N1D C17D H17G 109.3 . . ?
C18D C17D H17G 109.3 . . ?
N1D C17D H17H 109.3 . . ?
C18D C17D H17H 109.3 . . ?
H17G C17D H17H 107.9 . . ?
C17D C18D C19D 114.2(11) . . ?
C17D C18D H18G 108.7 . . ?
C19D C18D H18G 108.7 . . ?
C17D C18D H18H 108.7 . . ?
C19D C18D H18H 108.7 . . ?
H18G C18D H18H 107.6 . . ?
N3D C19D C18D 114.0(13) . . ?
N3D C19D H19G 108.7 . . ?
C18D C19D H19G 108.7 . . ?
N3D C19D H19H 108.7 . . ?
C18D C19D H19H 108.7 . . ?
H19G C19D H19H 107.6 . . ?
N2D C20D C21D 114.6(8) . . ?
N2D C20D H20G 108.6 . . ?
C21D C20D H20G 108.6 . . ?
N2D C20D H20H 108.6 . . ?
C21D C20D H20H 108.6 . . ?
H20G C20D H20H 107.6 . . ?
C22D C21D C26D 120.0 . . ?
C22D C21D C20D 120.5(6) . . ?
C26D C21D C20D 119.4(6) . . ?
C23D C22D C21D 120.0 . . ?
C23D C22D H22D 120.0 . . ?
C21D C22D H22D 120.0 . . ?
C22D C23D C24D 120.0 . . ?
C22D C23D H23D 120.0 . . ?
C24D C23D H23D 120.0 . . ?
C23D C24D C25D 120.0 . . ?
C23D C24D H24D 120.0 . . ?
C25D C24D H24D 120.0 . . ?
C26D C25D C24D 120.0 . . ?
C26D C25D H25D 120.0 . . ?
C24D C25D H25D 120.0 . . ?
C25D C26D C21D 120.0 . . ?
C25D C26D H26D 120.0 . . ?
C21D C26D H26D 120.0 . . ?
N4D C27D C28D 114.6(10) . . ?
N4D C27D H27G 108.6 . . ?
C28D C27D H27G 108.6 . . ?
N4D C27D H27H 108.6 . . ?
C28D C27D H27H 108.6 . . ?
H27G C27D H27H 107.6 . . ?
C29D C28D C33D 120.0 . . ?
C29D C28D C27D 119.6(7) . . ?
C33D C28D C27D 120.4(7) . . ?
C28D C29D C30D 120.0 . . ?
C28D C29D H29D 120.0 . . ?
C30D C29D H29D 120.0 . . ?
C31D C30D C29D 120.0 . . ?
C31D C30D H30D 120.0 . . ?
C29D C30D H30D 120.0 . . ?
C30D C31D C32D 120.0 . . ?
C30D C31D H31D 120.0 . . ?
C32D C31D H31D 120.0 . . ?
C33D C32D C31D 120.0 . . ?
C33D C32D H32D 120.0 . . ?
C31D C32D H32D 120.0 . . ?
C32D C33D C28D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C28D C33D H33D 120.0 . . ?
C16E O4E Na1 125.8(13) . 4_566 ?
C1E N1E C3E 109.9(9) . . ?
C1E N1E C17E 127.9(10) . . ?
C3E N1E C17E 122.1(11) . . ?
C1E N2E C2E 110.5(9) . . ?
C1E N2E C20E 123.1(9) . . ?
C2E N2E C20E 126.3(10) . . ?
C9E N3E C11E 109.6(10) . . ?
C9E N3E C19E 128.6(10) . . ?
C11E N3E C19E 121.8(11) . . ?
C9E N4E C10E 109.8(10) . . ?
C9E N4E C27E 123.9(10) . . ?
C10E N4E C27E 126.3(11) . . ?
N1E C1E N2E 106.3(10) . . ?
N1E C1E Au12 125.9(8) . . ?
N2E C1E Au12 127.7(8) . . ?
N2E C2E C3E 106.0(7) . . ?
N2E C2E C7E 134.0(7) . . ?
C3E C2E C7E 120.0 . . ?
N1E C3E C4E 132.8(7) . . ?
N1E C3E C2E 107.2(7) . . ?
C4E C3E C2E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E C8E 121.1(5) . . ?
C4E C5E C8E 118.9(5) . . ?
C5E C6E C7E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C7E C6E H6E 120.0 . . ?
C6E C7E C2E 120.0 . . ?
C6E C7E H7E 120.0 . . ?
C2E C7E H7E 120.0 . . ?
O1E C8E O2E 124.3(12) . . ?
O1E C8E C5E 118.2(9) . . ?
O2E C8E C5E 117.5(9) . . ?
N4E C9E N3E 107.3(10) . . ?
N4E C9E Au13 128.6(8) . . ?
N3E C9E Au13 124.1(8) . . ?
C11E C10E C15E 120.0 . . ?
C11E C10E N4E 106.4(8) . . ?
C15E C10E N4E 133.5(8) . . ?
N3E C11E C12E 133.1(8) . . ?
N3E C11E C10E 106.9(8) . . ?
C12E C11E C10E 120.0 . . ?
C11E C12E C13E 120.0 . . ?
C11E C12E H12E 120.0 . . ?
C13E C12E H12E 120.0 . . ?
C14E C13E C12E 120.0 . . ?
C14E C13E C16E 120.2(6) . . ?
C12E C13E C16E 119.8(6) . . ?
C15E C14E C13E 120.0 . . ?
C15E C14E H14E 120.0 . . ?
C13E C14E H14E 120.0 . . ?
C14E C15E C10E 120.0 . . ?
C14E C15E H15E 120.0 . . ?
C10E C15E H15E 120.0 . . ?
O4E C16E O3E 125.7(16) . . ?
O4E C16E C13E 116.1(11) . . ?
O3E C16E C13E 118.1(10) . . ?
N1E C17E C18E 110.8(13) . . ?
N1E C17E H17I 109.5 . . ?
C18E C17E H17I 109.5 . . ?
N1E C17E H17J 109.5 . . ?
C18E C17E H17J 109.5 . . ?
H17I C17E H17J 108.1 . . ?
C19E C18E C17E 112.7(11) . . ?
C19E C18E H18I 109.1 . . ?
C17E C18E H18I 109.1 . . ?
C19E C18E H18J 109.1 . . ?
C17E C18E H18J 109.1 . . ?
H18I C18E H18J 107.8 . . ?
N3E C19E C18E 114.4(13) . . ?
N3E C19E H19I 108.7 . . ?
C18E C19E H19I 108.7 . . ?
N3E C19E H19J 108.7 . . ?
C18E C19E H19J 108.7 . . ?
H19I C19E H19J 107.6 . . ?
N2E C20E C21E 111.1(9) . . ?
N2E C20E H20I 109.4 . . ?
C21E C20E H20I 109.4 . . ?
N2E C20E H20J 109.4 . . ?
C21E C20E H20J 109.4 . . ?
H20I C20E H20J 108.0 . . ?
C22E C21E C26E 120.0 . . ?
C22E C21E C20E 120.9(7) . . ?
C26E C21E C20E 119.0(7) . . ?
C23E C22E C21E 120.0 . . ?
C23E C22E H22E 120.0 . . ?
C21E C22E H22E 120.0 . . ?
C22E C23E C24E 120.0 . . ?
C22E C23E H23E 120.0 . . ?
C24E C23E H23E 120.0 . . ?
C23E C24E C25E 120.0 . . ?
C23E C24E H24E 120.0 . . ?
C25E C24E H24E 120.0 . . ?
C26E C25E C24E 120.0 . . ?
C26E C25E H25E 120.0 . . ?
C24E C25E H25E 120.0 . . ?
C25E C26E C21E 120.0 . . ?
C25E C26E H26E 120.0 . . ?
C21E C26E H26E 120.0 . . ?
N4E C27E C28E 113.6(10) . . ?
N4E C27E H27I 108.9 . . ?
C28E C27E H27I 108.9 . . ?
N4E C27E H27J 108.9 . . ?
C28E C27E H27J 108.9 . . ?
H27I C27E H27J 107.7 . . ?
C29E C28E C33E 120.0 . . ?
C29E C28E C27E 120.1(7) . . ?
C33E C28E C27E 119.9(7) . . ?
C30E C29E C28E 120.0 . . ?
C30E C29E H29E 120.0 . . ?
C28E C29E H29E 120.0 . . ?
C29E C30E C31E 120.0 . . ?
C29E C30E H30E 120.0 . . ?
C31E C30E H30E 120.0 . . ?
C32E C31E C30E 120.0 . . ?
C32E C31E H31E 120.0 . . ?
C30E C31E H31E 120.0 . . ?
C31E C32E C33E 120.0 . . ?
C31E C32E H32E 120.0 . . ?
C33E C32E H32E 120.0 . . ?
C32E C33E C28E 120.0 . . ?
C32E C33E H33E 120.0 . . ?
C28E C33E H33E 120.0 . . ?
O2W Na1 O3W 94.8(18) . . ?
O2W Na1 O2C 78.6(16) . 1_655 ?
O3W Na1 O2C 99.0(12) . 1_655 ?
O2W Na1 O1W 161.0(19) . . ?
O3W Na1 O1W 88.1(15) . . ?
O2C Na1 O1W 82.3(10) 1_655 . ?
O2W Na1 O4E 97.2(16) . 4_665 ?
O3W Na1 O4E 161.4(15) . 4_665 ?
O2C Na1 O4E 97.2(11) 1_655 4_665 ?
O1W Na1 O4E 85.1(10) . 4_665 ?
O2W Na1 O1A 104.0(18) . . ?
O3W Na1 O1A 73.0(12) . . ?
O2C Na1 O1A 171.7(13) 1_655 . ?
O1W Na1 O1A 94.9(12) . . ?
O4E Na1 O1A 90.3(10) 4_665 . ?
O2W Na1 O2A 64.7(16) . . ?
O3W Na1 O2A 100.4(13) . . ?
O2C Na1 O2A 139.6(12) 1_655 . ?
O1W Na1 O2A 133.2(12) . . ?
O4E Na1 O2A 72.4(9) 4_665 . ?
O1A Na1 O2A 46.5(6) . . ?
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 Au2 2.7189(7) . ?
Au1 Au3 2.7219(7) . ?
Au1 Au12 2.7490(7) . ?
Au1 Au4 2.7505(8) . ?
Au1 Au9 2.7536(7) . ?
Au1 Au7 2.7549(8) . ?
Au1 Au5 2.7558(8) . ?
Au1 Au10 2.7568(8) . ?
Au1 Au11 2.7614(8) . ?
Au1 Au8 2.7638(8) . ?
Au1 Au6 2.7644(7) . ?
Au1 Au13 2.7702(8) . ?
Au2 Cl1 2.391(3) . ?
Au2 Au10 2.8762(8) . ?
Au2 Au4 2.8765(8) . ?
Au2 Au6 2.8844(7) . ?
Au2 Au12 2.8947(8) . ?
Au2 Au8 2.8977(7) . ?
Au3 Cl2 2.392(3) . ?
Au3 Au5 2.8642(8) . ?
Au3 Au9 2.8708(8) . ?
Au3 Au13 2.8733(8) . ?
Au3 Au11 2.8948(9) . ?
Au3 Au7 2.8979(8) . ?
Au4 C1A 1.992(12) . ?
Au4 Au7 2.8530(8) . ?
Au4 Au12 2.9131(8) . ?
Au4 Au6 2.9271(8) . ?
Au4 Au5 2.9393(8) . ?
Au5 C9A 2.013(13) . ?
Au5 Au12 2.8578(8) . ?
Au5 Au13 2.9192(9) . ?
Au5 Au7 2.9290(8) . ?
Au6 C1B 1.999(12) . ?
Au6 Au9 2.8616(8) . ?
Au6 Au8 2.8948(8) . ?
Au6 Au7 2.9191(8) . ?
Au7 C9B 1.998(12) . ?
Au7 Au9 2.8833(8) . ?
Au8 C1C 2.021(12) . ?
Au8 Au11 2.8509(8) . ?
Au8 Au10 2.8975(7) . ?
Au8 Au9 2.9356(8) . ?
Au9 C9C 2.035(11) . ?
Au9 Au11 2.8966(8) . ?
Au10 C1D 2.001(13) . ?
Au10 Au13 2.8707(8) . ?
Au10 Au12 2.8827(8) . ?
Au10 Au11 2.9333(7) . ?
Au11 C9D 2.007(13) . ?
Au11 Au13 2.8732(8) . ?
Au12 C1E 2.010(12) . ?
Au12 Au13 2.9412(8) . ?
Au13 C9E 2.033(12) . ?
O1A C8A 1.261(10) . ?
O1A Na1 2.59(3) . ?
O2A C8A 1.268(10) . ?
O2A Na1 2.93(3) . ?
O3A C16A 1.208(10) . ?
O4A C16A 1.287(10) . ?
O4A H4A 0.8400 . ?
O5A C40A 1.214(10) . ?
O6A C40A 1.296(10) . ?
O6A H6A 0.8400 . ?
O7A C47A 1.215(10) . ?
O8A C47A 1.301(10) . ?
O8A H8A 0.8400 . ?
N1A C1A 1.363(10) . ?
N1A C3A 1.397(9) . ?
N1A C17A 1.444(10) . ?
N2A C1A 1.358(10) . ?
N2A C2A 1.387(9) . ?
N2A C20A 1.439(10) . ?
N3A C9A 1.367(10) . ?
N3A C11A 1.401(9) . ?
N3A C19A 1.442(10) . ?
N4A C9A 1.370(10) . ?
N4A C10A 1.395(9) . ?
N4A C27A 1.437(10) . ?
N5A C1A 1.356(10) . ?
N5A C35A 1.387(10) . ?
N5A C48A 1.430(10) . ?
N6A C1A 1.360(10) . ?
N6A C34A 1.389(10) . ?
N6A C51A 1.435(10) . ?
N7A C9A 1.366(10) . ?
N7A C42A 1.394(10) . ?
N7A C50A 1.435(10) . ?
N8A C9A 1.365(10) . ?
N8A C41A 1.393(10) . ?
N8A C58A 1.433(10) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C8A 1.501(10) . ?
C6A C7A 1.3900 . ?
C6A H6AA 0.9500 . ?
C7A H7A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A C15A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A C16A 1.498(10) . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C17A C18A 1.515(10) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.505(10) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.500(10) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.521(10) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.3900 . ?
C28A C33A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A C39A 1.3900 . ?
C35A C36A 1.3900 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C40A 1.498(10) . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.3900 . ?
C44A C47A 1.501(10) . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C48A C49A 1.504(10) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C49A C50A 1.512(10) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.523(10) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.3900 . ?
C52A C57A 1.3900 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9500 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.511(10) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9500 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
O1B C8B 1.218(9) . ?
O2B C8B 1.297(9) . ?
O2B H2B 0.8400 . ?
O3B C16B 1.224(9) . ?
O4B C16B 1.289(9) . ?
O4B H4B 0.8400 . ?
N1B C1B 1.370(9) . ?
N1B C3B 1.378(8) . ?
N1B C17B 1.434(9) . ?
N2B C1B 1.351(9) . ?
N2B C2B 1.382(8) . ?
N2B C20B 1.438(9) . ?
N3B C9B 1.359(9) . ?
N3B C11B 1.386(8) . ?
N3B C19B 1.436(9) . ?
N4B C9B 1.356(9) . ?
N4B C10B 1.378(8) . ?
N4B C27B 1.438(9) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.3900 . ?
C5B C8B 1.504(9) . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B C15B 1.3900 . ?
C11B C12B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B C16B 1.501(9) . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C17B C18B 1.516(9) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.511(9) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.498(9) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.511(9) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B H33B 0.9500 . ?
O1C C8C 1.258(9) . ?
O2C C8C 1.254(9) . ?
O2C Na1 2.47(3) 1_455 ?
O3C C16C 1.194(9) . ?
O4C C16C 1.283(9) . ?
O4C H4C 0.8400 . ?
N1C C1C 1.372(9) . ?
N1C C3C 1.391(8) . ?
N1C C17C 1.447(9) . ?
N2C C1C 1.354(9) . ?
N2C C2C 1.395(8) . ?
N2C C20C 1.436(9) . ?
N3C C9C 1.357(9) . ?
N3C C11C 1.385(8) . ?
N3C C19C 1.440(9) . ?
N4C C9C 1.374(9) . ?
N4C C10C 1.374(8) . ?
N4C C27C 1.428(9) . ?
C2C C3C 1.3900 . ?
C2C C7C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.3900 . ?
C5C C8C 1.491(10) . ?
C6C C7C 1.3900 . ?
C6C H6C 0.9500 . ?
C7C H7C 0.9500 . ?
C10C C11C 1.3900 . ?
C10C C15C 1.3900 . ?
C11C C12C 1.3900 . ?
C12C C13C 1.3900 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.3900 . ?
C13C C16C 1.486(9) . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9500 . ?
C15C H15C 0.9500 . ?
C17C C18C 1.509(9) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.508(9) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C C21C 1.507(9) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C C22C 1.3900 . ?
C21C C26C 1.3900 . ?
C22C C23C 1.3900 . ?
C22C H22C 0.9500 . ?
C23C C24C 1.3900 . ?
C23C H23C 0.9500 . ?
C24C C25C 1.3900 . ?
C24C H24C 0.9500 . ?
C25C C26C 1.3900 . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
C27C C28C 1.501(9) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
C28C C29C 1.3900 . ?
C28C C33C 1.3900 . ?
C29C C30C 1.3900 . ?
C29C H29C 0.9500 . ?
C30C C31C 1.3900 . ?
C30C H30C 0.9500 . ?
C31C C32C 1.3900 . ?
C31C H31C 0.9500 . ?
C32C C33C 1.3900 . ?
C32C H32C 0.9500 . ?
C33C H33C 0.9500 . ?
O1D C8D 1.212(9) . ?
O2D C8D 1.287(9) . ?
O2D H2D 0.8400 . ?
O3D C16D 1.215(10) . ?
O4D C16D 1.292(10) . ?
O4D H4D 0.8400 . ?
N1D C1D 1.355(9) . ?
N1D C3D 1.387(8) . ?
N1D C17D 1.428(9) . ?
N2D C1D 1.371(9) . ?
N2D C2D 1.380(8) . ?
N2D C20D 1.438(9) . ?
N3D C9D 1.354(9) . ?
N3D C11D 1.375(8) . ?
N3D C19D 1.443(9) . ?
N4D C9D 1.354(9) . ?
N4D C10D 1.370(9) . ?
N4D C27D 1.420(9) . ?
C2D C3D 1.3900 . ?
C2D C7D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C4D H4DA 0.9500 . ?
C5D C6D 1.3900 . ?
C5D C8D 1.497(9) . ?
C6D C7D 1.3900 . ?
C6D H6D 0.9500 . ?
C7D H7D 0.9500 . ?
C10D C11D 1.3900 . ?
C10D C15D 1.3900 . ?
C11D C12D 1.3900 . ?
C12D C13D 1.3900 . ?
C12D H12D 0.9500 . ?
C13D C14D 1.3900 . ?
C13D C16D 1.504(10) . ?
C14D C15D 1.3900 . ?
C14D H14D 0.9500 . ?
C15D H15D 0.9500 . ?
C17D C18D 1.506(9) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C18D C19D 1.508(9) . ?
C18D H18G 0.9900 . ?
C18D H18H 0.9900 . ?
C19D H19G 0.9900 . ?
C19D H19H 0.9900 . ?
C20D C21D 1.499(8) . ?
C20D H20G 0.9900 . ?
C20D H20H 0.9900 . ?
C21D C22D 1.3900 . ?
C21D C26D 1.3900 . ?
C22D C23D 1.3900 . ?
C22D H22D 0.9500 . ?
C23D C24D 1.3900 . ?
C23D H23D 0.9500 . ?
C24D C25D 1.3900 . ?
C24D H24D 0.9500 . ?
C25D C26D 1.3900 . ?
C25D H25D 0.9500 . ?
C26D H26D 0.9500 . ?
C27D C28D 1.496(9) . ?
C27D H27G 0.9900 . ?
C27D H27H 0.9900 . ?
C28D C29D 1.3900 . ?
C28D C33D 1.3900 . ?
C29D C30D 1.3900 . ?
C29D H29D 0.9500 . ?
C30D C31D 1.3900 . ?
C30D H30D 0.9500 . ?
C31D C32D 1.3900 . ?
C31D H31D 0.9500 . ?
C32D C33D 1.3900 . ?
C32D H32D 0.9500 . ?
C33D H33D 0.9500 . ?
O1E C8E 1.245(9) . ?
O2E C8E 1.247(9) . ?
O3E C16E 1.265(10) . ?
O4E C16E 1.256(9) . ?
O4E Na1 2.50(3) 4_566 ?
N1E C1E 1.356(9) . ?
N1E C3E 1.382(8) . ?
N1E C17E 1.433(9) . ?
N2E C1E 1.366(9) . ?
N2E C2E 1.379(8) . ?
N2E C20E 1.434(9) . ?
N3E C9E 1.362(9) . ?
N3E C11E 1.384(8) . ?
N3E C19E 1.437(9) . ?
N4E C9E 1.352(9) . ?
N4E C10E 1.393(8) . ?
N4E C27E 1.433(9) . ?
C2E C3E 1.3900 . ?
C2E C7E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C4E H4E 0.9500 . ?
C5E C6E 1.3900 . ?
C5E C8E 1.494(9) . ?
C6E C7E 1.3900 . ?
C6E H6E 0.9500 . ?
C7E H7E 0.9500 . ?
C10E C11E 1.3900 . ?
C10E C15E 1.3900 . ?
C11E C12E 1.3900 . ?
C12E C13E 1.3900 . ?
C12E H12E 0.9500 . ?
C13E C14E 1.3900 . ?
C13E C16E 1.498(10) . ?
C14E C15E 1.3900 . ?
C14E H14E 0.9500 . ?
C15E H15E 0.9500 . ?
C17E C18E 1.521(10) . ?
C17E H17I 0.9900 . ?
C17E H17J 0.9900 . ?
C18E C19E 1.501(9) . ?
C18E H18I 0.9900 . ?
C18E H18J 0.9900 . ?
C19E H19I 0.9900 . ?
C19E H19J 0.9900 . ?
C20E C21E 1.507(9) . ?
C20E H20I 0.9900 . ?
C20E H20J 0.9900 . ?
C21E C22E 1.3900 . ?
C21E C26E 1.3900 . ?
C22E C23E 1.3900 . ?
C22E H22E 0.9500 . ?
C23E C24E 1.3900 . ?
C23E H23E 0.9500 . ?
C24E C25E 1.3900 . ?
C24E H24E 0.9500 . ?
C25E C26E 1.3900 . ?
C25E H25E 0.9500 . ?
C26E H26E 0.9500 . ?
C27E C28E 1.504(9) . ?
C27E H27I 0.9900 . ?
C27E H27J 0.9900 . ?
C28E C29E 1.3900 . ?
C28E C33E 1.3900 . ?
C29E C30E 1.3900 . ?
C29E H29E 0.9500 . ?
C30E C31E 1.3900 . ?
C30E H30E 0.9500 . ?
C31E C32E 1.3900 . ?
C31E H31E 0.9500 . ?
C32E C33E 1.3900 . ?
C32E H32E 0.9500 . ?
C33E H33E 0.9500 . ?
Na1 O2W 2.44(3) . ?
Na1 O3W 2.45(3) . ?
Na1 O1W 2.47(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
C35A N5A C1A N6A -0.1(9) . . . . ?
C48A N5A C1A N6A 177.4(12) . . . . ?
C35A N5A C1A Au4 -164.6(13) . . . . ?
C48A N5A C1A Au4 12.9(14) . . . . ?
C2A N2A C1A N1A 0.3(8) . . . . ?
C20A N2A C1A N1A 175.7(11) . . . . ?
C2A N2A C1A Au4 -179.4(10) . . . . ?
C20A N2A C1A Au4 -4.1(12) . . . . ?
C34A N6A C1A N5A 0.6(9) . . . . ?
C51A N6A C1A N5A -174.6(14) . . . . ?
C34A N6A C1A Au4 165.4(12) . . . . ?
C51A N6A C1A Au4 -9.8(17) . . . . ?
C3A N1A C1A N2A 0.5(7) . . . . ?
C17A N1A C1A N2A -174.0(12) . . . . ?
C3A N1A C1A Au4 -179.7(10) . . . . ?
C17A N1A C1A Au4 5.7(12) . . . . ?
C1A N2A C2A C3A -1.1(9) . . . . ?
C20A N2A C2A C3A -176.0(12) . . . . ?
C1A N2A C2A C7A -179.7(10) . . . . ?
C20A N2A C2A C7A 5(2) . . . . ?
N2A C2A C3A C4A -178.8(13) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
N2A C2A C3A N1A 1.3(10) . . . . ?
C7A C2A C3A N1A -179.9(12) . . . . ?
C1A N1A C3A C2A -1.2(9) . . . . ?
C17A N1A C3A C2A 173.9(12) . . . . ?
C1A N1A C3A C4A 179.0(10) . . . . ?
C17A N1A C3A C4A -6(2) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
N1A C3A C4A C5A 179.8(17) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C8A -175.2(14) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C8A C5A C6A C7A 175.2(15) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
N2A C2A C7A C6A 178.5(16) . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
Na1 O1A C8A O2A 1.3(18) . . . . ?
Na1 O1A C8A C5A 179.8(13) . . . . ?
Na1 O2A C8A O1A -1.1(15) . . . . ?
Na1 O2A C8A C5A -179.6(12) . . . . ?
C6A C5A C8A O1A 164.3(18) . . . . ?
C4A C5A C8A O1A -20.5(19) . . . . ?
C6A C5A C8A O2A -17.3(19) . . . . ?
C4A C5A C8A O2A 158.0(18) . . . . ?
C41A N8A C9A N7A 0.2(8) . . . . ?
C58A N8A C9A N7A 178.7(12) . . . . ?
C41A N8A C9A Au5 -167.6(12) . . . . ?
C58A N8A C9A Au5 10.9(15) . . . . ?
C42A N7A C9A N8A -0.2(8) . . . . ?
C50A N7A C9A N8A -178.3(15) . . . . ?
C42A N7A C9A Au5 169.0(11) . . . . ?
C50A N7A C9A Au5 -9.0(16) . . . . ?
C11A N3A C9A N4A 0.6(7) . . . . ?
C19A N3A C9A N4A 179.2(10) . . . . ?
C11A N3A C9A Au5 -169.5(10) . . . . ?
C19A N3A C9A Au5 9.1(11) . . . . ?
C10A N4A C9A N3A -0.7(7) . . . . ?
C27A N4A C9A N3A -178.9(11) . . . . ?
C10A N4A C9A Au5 169.6(10) . . . . ?
C27A N4A C9A Au5 -8.6(12) . . . . ?
C9A N4A C10A C11A 0.5(9) . . . . ?
C27A N4A C10A C11A 178.8(12) . . . . ?
C9A N4A C10A C15A 179.1(9) . . . . ?
C27A N4A C10A C15A -2.6(19) . . . . ?
C15A C10A C11A C12A 0.0 . . . . ?
N4A C10A C11A C12A 178.8(12) . . . . ?
C15A C10A C11A N3A -178.9(11) . . . . ?
N4A C10A C11A N3A -0.1(9) . . . . ?
C9A N3A C11A C10A -0.3(8) . . . . ?
C19A N3A C11A C10A -178.7(12) . . . . ?
C9A N3A C11A C12A -179.0(9) . . . . ?
C19A N3A C11A C12A 3(2) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
N3A C11A C12A C13A 178.5(15) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A C16A 179.8(13) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C16A C13A C14A C15A -179.8(13) . . . . ?
C13A C14A C15A C10A 0.0 . . . . ?
C11A C10A C15A C14A 0.0 . . . . ?
N4A C10A C15A C14A -178.5(15) . . . . ?
C12A C13A C16A O3A 173.2(13) . . . . ?
C14A C13A C16A O3A -7.0(16) . . . . ?
C12A C13A C16A O4A -6.6(15) . . . . ?
C14A C13A C16A O4A 173.2(14) . . . . ?
C1A N1A C17A C18A 99(2) . . . . ?
C3A N1A C17A C18A -75(2) . . . . ?
N1A C17A C18A C19A -90(3) . . . . ?
C9A N3A C19A C18A 104.5(17) . . . . ?
C11A N3A C19A C18A -77(2) . . . . ?
C17A C18A C19A N3A -92(2) . . . . ?
C1A N2A C20A C21A 120(2) . . . . ?
C2A N2A C20A C21A -65(3) . . . . ?
N2A C20A C21A C22A -22(3) . . . . ?
N2A C20A C21A C26A 158.8(18) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
C20A C21A C22A C23A -179(3) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C20A C21A C26A C25A 179(3) . . . . ?
C9A N4A C27A C28A 120(2) . . . . ?
C10A N4A C27A C28A -58(3) . . . . ?
N4A C27A C28A C29A 151(2) . . . . ?
N4A C27A C28A C33A -30(4) . . . . ?
C33A C28A C29A C30A 0.0 . . . . ?
C27A C28A C29A C30A 179(3) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C29A C28A C33A C32A 0.0 . . . . ?
C27A C28A C33A C32A -179(3) . . . . ?
C1A N6A C34A C35A -0.9(10) . . . . ?
C51A N6A C34A C35A 175.5(12) . . . . ?
C1A N6A C34A C39A -179.9(14) . . . . ?
C51A N6A C34A C39A -3(2) . . . . ?
C1A N5A C35A C34A -0.5(11) . . . . ?
C48A N5A C35A C34A -177.7(14) . . . . ?
C1A N5A C35A C36A 179.5(10) . . . . ?
C48A N5A C35A C36A 2(2) . . . . ?
N6A C34A C35A N5A 0.8(10) . . . . ?
C39A C34A C35A N5A 180.0(15) . . . . ?
N6A C34A C35A C36A -179.2(14) . . . . ?
C39A C34A C35A C36A 0.0 . . . . ?
N5A C35A C36A C37A 180.0(18) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C35A C36A C37A C40A -179.5(18) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C40A C37A C38A C39A 179.5(18) . . . . ?
C37A C38A C39A C34A 0.0 . . . . ?
N6A C34A C39A C38A 179(2) . . . . ?
C35A C34A C39A C38A 0.0 . . . . ?
C36A C37A C40A O5A -10(2) . . . . ?
C38A C37A C40A O5A 171(3) . . . . ?
C36A C37A C40A O6A 170(2) . . . . ?
C38A C37A C40A O6A -9(2) . . . . ?
C9A N8A C41A C42A -0.1(10) . . . . ?
C58A N8A C41A C42A -178.4(15) . . . . ?
C9A N8A C41A C46A -179.6(11) . . . . ?
C58A N8A C41A C46A 2(2) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
N8A C41A C42A C43A -179.6(14) . . . . ?
C46A C41A C42A N7A 179.5(14) . . . . ?
N8A C41A C42A N7A 0.0(10) . . . . ?
C9A N7A C42A C41A 0.2(10) . . . . ?
C50A N7A C42A C41A 178.7(12) . . . . ?
C9A N7A C42A C43A 179.6(12) . . . . ?
C50A N7A C42A C43A -2(2) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
N7A C42A C43A C44A -179(2) . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C42A C43A C44A C47A -179.8(18) . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C47A C44A C45A C46A 179.8(18) . . . . ?
C44A C45A C46A C41A 0.0 . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?
N8A C41A C46A C45A 179.5(18) . . . . ?
C43A C44A C47A O7A -173(3) . . . . ?
C45A C44A C47A O7A 7(3) . . . . ?
C43A C44A C47A O8A 8(3) . . . . ?
C45A C44A C47A O8A -172(3) . . . . ?
C1A N5A C48A C49A 106(4) . . . . ?
C35A N5A C48A C49A -77(4) . . . . ?
N5A C48A C49A C50A -85(5) . . . . ?
C9A N7A C50A C49A 106(4) . . . . ?
C42A N7A C50A C49A -72(4) . . . . ?
C48A C49A C50A N7A -92(5) . . . . ?
C1A N6A C51A C52A 102(4) . . . . ?
C34A N6A C51A C52A -74(4) . . . . ?
N6A C51A C52A C53A 2(6) . . . . ?
N6A C51A C52A C57A 173(3) . . . . ?
C57A C52A C53A C54A 0.0 . . . . ?
C51A C52A C53A C54A 170(6) . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C55A C56A C57A C52A 0.0 . . . . ?
C53A C52A C57A C56A 0.0 . . . . ?
C51A C52A C57A C56A -171(6) . . . . ?
C9A N8A C58A C59A 107(5) . . . . ?
C41A N8A C58A C59A -75(6) . . . . ?
N8A C58A C59A C60A 144(4) . . . . ?
N8A C58A C59A C64A -33(8) . . . . ?
C64A C59A C60A C61A 0.0 . . . . ?
C58A C59A C60A C61A -177(6) . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C59A 0.0 . . . . ?
C60A C59A C64A C63A 0.0 . . . . ?
C58A C59A C64A C63A 177(6) . . . . ?
C2B N2B C1B N1B -0.7(6) . . . . ?
C20B N2B C1B N1B 179.6(9) . . . . ?
C2B N2B C1B Au6 178.9(8) . . . . ?
C20B N2B C1B Au6 -0.8(10) . . . . ?
C3B N1B C1B N2B 0.2(5) . . . . ?
C17B N1B C1B N2B -179.7(9) . . . . ?
C3B N1B C1B Au6 -179.4(8) . . . . ?
C17B N1B C1B Au6 0.7(9) . . . . ?
C1B N2B C2B C3B 1.0(7) . . . . ?
C20B N2B C2B C3B -179.4(9) . . . . ?
C1B N2B C2B C7B 179.2(7) . . . . ?
C20B N2B C2B C7B -1.2(15) . . . . ?
C1B N1B C3B C4B -178.8(7) . . . . ?
C17B N1B C3B C4B 1.0(14) . . . . ?
C1B N1B C3B C2B 0.4(7) . . . . ?
C17B N1B C3B C2B -179.8(9) . . . . ?
N2B C2B C3B N1B -0.8(7) . . . . ?
C7B C2B C3B N1B -179.3(9) . . . . ?
N2B C2B C3B C4B 178.5(9) . . . . ?
C7B C2B C3B C4B 0.0 . . . . ?
N1B C3B C4B C5B 179.1(11) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C8B 177.5(10) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C8B C5B C6B C7B -177.5(10) . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
N2B C2B C7B C6B -178.0(12) . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
C4B C5B C8B O1B 178.5(12) . . . . ?
C6B C5B C8B O1B -4.0(14) . . . . ?
C4B C5B C8B O2B -1.5(14) . . . . ?
C6B C5B C8B O2B 175.9(12) . . . . ?
C10B N4B C9B N3B -1.6(5) . . . . ?
C27B N4B C9B N3B 179.3(9) . . . . ?
C10B N4B C9B Au7 179.5(8) . . . . ?
C27B N4B C9B Au7 0.5(9) . . . . ?
C11B N3B C9B N4B 0.7(5) . . . . ?
C19B N3B C9B N4B 176.9(9) . . . . ?
C11B N3B C9B Au7 179.6(7) . . . . ?
C19B N3B C9B Au7 -4.3(9) . . . . ?
C9B N4B C10B C11B 1.9(7) . . . . ?
C27B N4B C10B C11B -179.0(8) . . . . ?
C9B N4B C10B C15B 179.8(7) . . . . ?
C27B N4B C10B C15B -1.1(14) . . . . ?
C9B N3B C11B C12B -179.2(6) . . . . ?
C19B N3B C11B C12B 4.5(14) . . . . ?
C9B N3B C11B C10B 0.4(6) . . . . ?
C19B N3B C11B C10B -175.9(8) . . . . ?
N4B C10B C11B N3B -1.3(7) . . . . ?
C15B C10B C11B N3B -179.6(8) . . . . ?
N4B C10B C11B C12B 178.3(8) . . . . ?
C15B C10B C11B C12B 0.0 . . . . ?
N3B C11B C12B C13B 179.5(10) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C11B C12B C13B C16B -176.7(9) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C16B C13B C14B C15B 176.6(9) . . . . ?
C13B C14B C15B C10B 0.0 . . . . ?
N4B C10B C15B C14B -177.7(11) . . . . ?
C11B C10B C15B C14B 0.0 . . . . ?
C14B C13B C16B O3B -157.9(10) . . . . ?
C12B C13B C16B O3B 18.8(12) . . . . ?
C14B C13B C16B O4B 21.1(12) . . . . ?
C12B C13B C16B O4B -162.3(9) . . . . ?
C1B N1B C17B C18B 106.6(12) . . . . ?
C3B N1B C17B C18B -73.2(15) . . . . ?
N1B C17B C18B C19B -91.7(17) . . . . ?
C9B N3B C19B C18B 110.8(12) . . . . ?
C11B N3B C19B C18B -73.5(14) . . . . ?
C17B C18B C19B N3B -87.3(17) . . . . ?
C1B N2B C20B C21B 117.7(12) . . . . ?
C2B N2B C20B C21B -61.9(15) . . . . ?
N2B C20B C21B C22B -25.6(18) . . . . ?
N2B C20B C21B C26B 150.8(10) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
C20B C21B C22B C23B 176.4(14) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
C20B C21B C26B C25B -176.4(14) . . . . ?
C9B N4B C27B C28B 113.7(11) . . . . ?
C10B N4B C27B C28B -65.3(14) . . . . ?
N4B C27B C28B C29B 145.1(11) . . . . ?
N4B C27B C28B C33B -35.2(17) . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?
C27B C28B C29B C30B 179.7(15) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C27B C28B C33B C32B -179.7(15) . . . . ?
C2C N2C C1C N1C 1.5(6) . . . . ?
C20C N2C C1C N1C -178.4(9) . . . . ?
C2C N2C C1C Au8 176.7(8) . . . . ?
C20C N2C C1C Au8 -3.2(9) . . . . ?
C3C N1C C1C N2C -1.3(5) . . . . ?
C17C N1C C1C N2C -177.6(9) . . . . ?
C3C N1C C1C Au8 -176.5(8) . . . . ?
C17C N1C C1C Au8 7.3(9) . . . . ?
C1C N2C C2C C3C -1.1(7) . . . . ?
C20C N2C C2C C3C 178.7(9) . . . . ?
C1C N2C C2C C7C -178.5(7) . . . . ?
C20C N2C C2C C7C 1.4(15) . . . . ?
C7C C2C C3C C4C 0.0 . . . . ?
N2C C2C C3C C4C -177.8(9) . . . . ?
C7C C2C C3C N1C 178.1(9) . . . . ?
N2C C2C C3C N1C 0.3(8) . . . . ?
C1C N1C C3C C4C 178.4(7) . . . . ?
C17C N1C C3C C4C -5.1(15) . . . . ?
C1C N1C C3C C2C 0.6(7) . . . . ?
C17C N1C C3C C2C 177.1(8) . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
N1C C3C C4C C5C -177.6(11) . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C3C C4C C5C C8C 177.9(11) . . . . ?
C4C C5C C6C C7C 0.0 . . . . ?
C8C C5C C6C C7C -177.9(10) . . . . ?
C5C C6C C7C C2C 0.0 . . . . ?
C3C C2C C7C C6C 0.0 . . . . ?
N2C C2C C7C C6C 177.1(12) . . . . ?
Na1 O2C C8C O1C -20(2) 1_455 . . . ?
Na1 O2C C8C C5C 158.5(14) 1_455 . . . ?
C6C C5C C8C O2C 3.1(14) . . . . ?
C4C C5C C8C O2C -174.7(12) . . . . ?
C6C C5C C8C O1C -178.0(12) . . . . ?
C4C C5C C8C O1C 4.2(14) . . . . ?
C11C N3C C9C N4C 1.1(6) . . . . ?
C19C N3C C9C N4C -178.8(9) . . . . ?
C11C N3C C9C Au9 -178.7(8) . . . . ?
C19C N3C C9C Au9 1.4(9) . . . . ?
C10C N4C C9C N3C -0.3(6) . . . . ?
C27C N4C C9C N3C -179.7(9) . . . . ?
C10C N4C C9C Au9 179.6(8) . . . . ?
C27C N4C C9C Au9 0.2(9) . . . . ?
C9C N4C C10C C11C -0.7(7) . . . . ?
C27C N4C C10C C11C 178.7(9) . . . . ?
C9C N4C C10C C15C 178.5(7) . . . . ?
C27C N4C C10C C15C -2.1(15) . . . . ?
C9C N3C C11C C10C -1.6(7) . . . . ?
C19C N3C C11C C10C 178.4(9) . . . . ?
C9C N3C C11C C12C -179.2(7) . . . . ?
C19C N3C C11C C12C 0.8(15) . . . . ?
N4C C10C C11C N3C 1.4(8) . . . . ?
C15C C10C C11C N3C -177.9(9) . . . . ?
N4C C10C C11C C12C 179.3(9) . . . . ?
C15C C10C C11C C12C 0.0 . . . . ?
N3C C11C C12C C13C 177.4(12) . . . . ?
C10C C11C C12C C13C 0.0 . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C11C C12C C13C C16C 179.6(11) . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C16C C13C C14C C15C -179.6(11) . . . . ?
C13C C14C C15C C10C 0.0 . . . . ?
N4C C10C C15C C14C -179.1(12) . . . . ?
C11C C10C C15C C14C 0.0 . . . . ?
C12C C13C C16C O3C 162.2(14) . . . . ?
C14C C13C C16C O3C -18.2(15) . . . . ?
C12C C13C C16C O4C -18.0(14) . . . . ?
C14C C13C C16C O4C 161.7(12) . . . . ?
C1C N1C C17C C18C 101.9(11) . . . . ?
C3C N1C C17C C18C -73.9(14) . . . . ?
N1C C17C C18C C19C -93.0(15) . . . . ?
C9C N3C C19C C18C 103.5(11) . . . . ?
C11C N3C C19C C18C -76.4(13) . . . . ?
C17C C18C C19C N3C -82.9(15) . . . . ?
C1C N2C C20C C21C 118.4(10) . . . . ?
C2C N2C C20C C21C -61.5(14) . . . . ?
N2C C20C C21C C22C -32.8(16) . . . . ?
N2C C20C C21C C26C 146.2(9) . . . . ?
C26C C21C C22C C23C 0.0 . . . . ?
C20C C21C C22C C23C 179.0(12) . . . . ?
C21C C22C C23C C24C 0.0 . . . . ?
C22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C C26C 0.0 . . . . ?
C24C C25C C26C C21C 0.0 . . . . ?
C22C C21C C26C C25C 0.0 . . . . ?
C20C C21C C26C C25C -179.0(12) . . . . ?
C9C N4C C27C C28C 121.3(10) . . . . ?
C10C N4C C27C C28C -58.0(15) . . . . ?
N4C C27C C28C C29C 151.5(9) . . . . ?
N4C C27C C28C C33C -27.9(15) . . . . ?
C33C C28C C29C C30C 0.0 . . . . ?
C27C C28C C29C C30C -179.5(11) . . . . ?
C28C C29C C30C C31C 0.0 . . . . ?
C29C C30C C31C C32C 0.0 . . . . ?
C30C C31C C32C C33C 0.0 . . . . ?
C31C C32C C33C C28C 0.0 . . . . ?
C29C C28C C33C C32C 0.0 . . . . ?
C27C C28C C33C C32C 179.4(11) . . . . ?
C3D N1D C1D N2D 0.5(6) . . . . ?
C17D N1D C1D N2D -178.2(9) . . . . ?
C3D N1D C1D Au10 -178.3(8) . . . . ?
C17D N1D C1D Au10 3.0(9) . . . . ?
C2D N2D C1D N1D -0.8(6) . . . . ?
C20D N2D C1D N1D 179.7(9) . . . . ?
C2D N2D C1D Au10 178.0(8) . . . . ?
C20D N2D C1D Au10 -1.5(9) . . . . ?
C1D N2D C2D C3D 0.8(7) . . . . ?
C20D N2D C2D C3D -179.7(8) . . . . ?
C1D N2D C2D C7D 178.7(7) . . . . ?
C20D N2D C2D C7D -1.8(15) . . . . ?
C1D N1D C3D C2D -0.1(7) . . . . ?
C17D N1D C3D C2D 178.7(9) . . . . ?
C1D N1D C3D C4D -178.5(7) . . . . ?
C17D N1D C3D C4D 0.2(15) . . . . ?
N2D C2D C3D N1D -0.4(7) . . . . ?
C7D C2D C3D N1D -178.7(9) . . . . ?
N2D C2D C3D C4D 178.3(9) . . . . ?
C7D C2D C3D C4D 0.0 . . . . ?
N1D C3D C4D C5D 178.3(11) . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C3D C4D C5D C8D 177.2(10) . . . . ?
C4D C5D C6D C7D 0.0 . . . . ?
C8D C5D C6D C7D -177.1(10) . . . . ?
C5D C6D C7D C2D 0.0 . . . . ?
N2D C2D C7D C6D -177.7(12) . . . . ?
C3D C2D C7D C6D 0.0 . . . . ?
C4D C5D C8D O1D 5.0(14) . . . . ?
C6D C5D C8D O1D -177.8(13) . . . . ?
C4D C5D C8D O2D -175.0(11) . . . . ?
C6D C5D C8D O2D 2.1(14) . . . . ?
C11D N3D C9D N4D -0.1(6) . . . . ?
C19D N3D C9D N4D -178.3(9) . . . . ?
C11D N3D C9D Au11 -177.7(8) . . . . ?
C19D N3D C9D Au11 4.0(9) . . . . ?
C10D N4D C9D N3D 0.2(6) . . . . ?
C27D N4D C9D N3D 178.1(9) . . . . ?
C10D N4D C9D Au11 177.8(8) . . . . ?
C27D N4D C9D Au11 -4.2(10) . . . . ?
C9D N4D C10D C11D -0.3(7) . . . . ?
C27D N4D C10D C11D -178.2(9) . . . . ?
C9D N4D C10D C15D -179.9(8) . . . . ?
C27D N4D C10D C15D 2.1(16) . . . . ?
C9D N3D C11D C10D -0.1(8) . . . . ?
C19D N3D C11D C10D 178.2(9) . . . . ?
C9D N3D C11D C12D 179.8(7) . . . . ?
C19D N3D C11D C12D -1.9(15) . . . . ?
N4D C10D C11D N3D 0.2(8) . . . . ?
C15D C10D C11D N3D 179.9(10) . . . . ?
N4D C10D C11D C12D -179.7(9) . . . . ?
C15D C10D C11D C12D 0.0 . . . . ?
N3D C11D C12D C13D -179.9(12) . . . . ?
C10D C11D C12D C13D 0.0 . . . . ?
C11D C12D C13D C14D 0.0 . . . . ?
C11D C12D C13D C16D 179.9(11) . . . . ?
C12D C13D C14D C15D 0.0 . . . . ?
C16D C13D C14D C15D -179.9(12) . . . . ?
C13D C14D C15D C10D 0.0 . . . . ?
N4D C10D C15D C14D 179.6(13) . . . . ?
C11D C10D C15D C14D 0.0 . . . . ?
C14D C13D C16D O3D -176.4(15) . . . . ?
C12D C13D C16D O3D 3.7(16) . . . . ?
C14D C13D C16D O4D 3.5(15) . . . . ?
C12D C13D C16D O4D -176.3(14) . . . . ?
C1D N1D C17D C18D 103.5(12) . . . . ?
C3D N1D C17D C18D -75.1(14) . . . . ?
N1D C17D C18D C19D -87.0(18) . . . . ?
C9D N3D C19D C18D 104.3(13) . . . . ?
C11D N3D C19D C18D -73.6(16) . . . . ?
C17D C18D C19D N3D -92.2(18) . . . . ?
C1D N2D C20D C21D 117.2(11) . . . . ?
C2D N2D C20D C21D -62.2(14) . . . . ?
N2D C20D C21D C22D -24.5(16) . . . . ?
N2D C20D C21D C26D 153.1(10) . . . . ?
C26D C21D C22D C23D 0.0 . . . . ?
C20D C21D C22D C23D 177.6(13) . . . . ?
C21D C22D C23D C24D 0.0 . . . . ?
C22D C23D C24D C25D 0.0 . . . . ?
C23D C24D C25D C26D 0.0 . . . . ?
C24D C25D C26D C21D 0.0 . . . . ?
C22D C21D C26D C25D 0.0 . . . . ?
C20D C21D C26D C25D -177.6(13) . . . . ?
C9D N4D C27D C28D 121.5(11) . . . . ?
C10D N4D C27D C28D -60.8(15) . . . . ?
N4D C27D C28D C29D 154.4(10) . . . . ?
N4D C27D C28D C33D -26.1(17) . . . . ?
C33D C28D C29D C30D 0.0 . . . . ?
C27D C28D C29D C30D 179.6(13) . . . . ?
C28D C29D C30D C31D 0.0 . . . . ?
C29D C30D C31D C32D 0.0 . . . . ?
C30D C31D C32D C33D 0.0 . . . . ?
C31D C32D C33D C28D 0.0 . . . . ?
C29D C28D C33D C32D 0.0 . . . . ?
C27D C28D C33D C32D -179.6(13) . . . . ?
C3E N1E C1E N2E 0.2(6) . . . . ?
C17E N1E C1E N2E -176.5(10) . . . . ?
C3E N1E C1E Au12 178.0(9) . . . . ?
C17E N1E C1E Au12 1.3(10) . . . . ?
C2E N2E C1E N1E -0.4(6) . . . . ?
C20E N2E C1E N1E 178.1(9) . . . . ?
C2E N2E C1E Au12 -178.2(8) . . . . ?
C20E N2E C1E Au12 0.3(10) . . . . ?
C1E N2E C2E C3E 0.5(7) . . . . ?
C20E N2E C2E C3E -177.9(9) . . . . ?
C1E N2E C2E C7E -179.9(8) . . . . ?
C20E N2E C2E C7E 1.7(16) . . . . ?
C1E N1E C3E C4E -179.9(8) . . . . ?
C17E N1E C3E C4E -3.0(16) . . . . ?
C1E N1E C3E C2E 0.1(7) . . . . ?
C17E N1E C3E C2E 177.0(10) . . . . ?
N2E C2E C3E N1E -0.4(8) . . . . ?
C7E C2E C3E N1E 180.0(10) . . . . ?
N2E C2E C3E C4E 179.7(10) . . . . ?
C7E C2E C3E C4E 0.0 . . . . ?
N1E C3E C4E C5E -180.0(13) . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C3E C4E C5E C8E -178.3(11) . . . . ?
C4E C5E C6E C7E 0.0 . . . . ?
C8E C5E C6E C7E 178.2(11) . . . . ?
C5E C6E C7E C2E 0.0 . . . . ?
N2E C2E C7E C6E -179.6(13) . . . . ?
C3E C2E C7E C6E 0.0 . . . . ?
C6E C5E C8E O1E -171.8(14) . . . . ?
C4E C5E C8E O1E 6.5(15) . . . . ?
C6E C5E C8E O2E 7.7(15) . . . . ?
C4E C5E C8E O2E -174.0(12) . . . . ?
C10E N4E C9E N3E -1.3(6) . . . . ?
C27E N4E C9E N3E -179.4(9) . . . . ?
C10E N4E C9E Au13 -179.6(8) . . . . ?
C27E N4E C9E Au13 2.2(10) . . . . ?
C11E N3E C9E N4E 1.2(6) . . . . ?
C19E N3E C9E N4E -179.5(10) . . . . ?
C11E N3E C9E Au13 179.6(8) . . . . ?
C19E N3E C9E Au13 -1.1(10) . . . . ?
C9E N4E C10E C11E 0.9(7) . . . . ?
C27E N4E C10E C11E 179.0(9) . . . . ?
C9E N4E C10E C15E 178.3(7) . . . . ?
C27E N4E C10E C15E -3.5(16) . . . . ?
C9E N3E C11E C12E -178.3(7) . . . . ?
C19E N3E C11E C12E 2.4(15) . . . . ?
C9E N3E C11E C10E -0.6(7) . . . . ?
C19E N3E C11E C10E -180.0(9) . . . . ?
C15E C10E C11E N3E -178.0(9) . . . . ?
N4E C10E C11E N3E -0.1(8) . . . . ?
C15E C10E C11E C12E 0.0 . . . . ?
N4E C10E C11E C12E 177.9(9) . . . . ?
N3E C11E C12E C13E 177.4(12) . . . . ?
C10E C11E C12E C13E 0.0 . . . . ?
C11E C12E C13E C14E 0.0 . . . . ?
C11E C12E C13E C16E 179.9(10) . . . . ?
C12E C13E C14E C15E 0.0 . . . . ?
C16E C13E C14E C15E -179.9(10) . . . . ?
C13E C14E C15E C10E 0.0 . . . . ?
C11E C10E C15E C14E 0.0 . . . . ?
N4E C10E C15E C14E -177.2(12) . . . . ?
Na1 O4E C16E O3E 13.2(19) 4_566 . . . ?
Na1 O4E C16E C13E -166.2(12) 4_566 . . . ?
C14E C13E C16E O4E -3.3(13) . . . . ?
C12E C13E C16E O4E 176.8(11) . . . . ?
C14E C13E C16E O3E 177.2(12) . . . . ?
C12E C13E C16E O3E -2.7(14) . . . . ?
C1E N1E C17E C18E 106.9(12) . . . . ?
C3E N1E C17E C18E -69.4(14) . . . . ?
N1E C17E C18E C19E -95.2(17) . . . . ?
C9E N3E C19E C18E 106.0(13) . . . . ?
C11E N3E C19E C18E -74.8(15) . . . . ?
C17E C18E C19E N3E -83.2(18) . . . . ?
C1E N2E C20E C21E 117.3(10) . . . . ?
C2E N2E C20E C21E -64.4(14) . . . . ?
N2E C20E C21E C22E -41.0(16) . . . . ?
N2E C20E C21E C26E 143.0(10) . . . . ?
C26E C21E C22E C23E 0.0 . . . . ?
C20E C21E C22E C23E -176.0(14) . . . . ?
C21E C22E C23E C24E 0.0 . . . . ?
C22E C23E C24E C25E 0.0 . . . . ?
C23E C24E C25E C26E 0.0 . . . . ?
C24E C25E C26E C21E 0.0 . . . . ?
C22E C21E C26E C25E 0.0 . . . . ?
C20E C21E C26E C25E 176.0(13) . . . . ?
C9E N4E C27E C28E 119.0(11) . . . . ?
C10E N4E C27E C28E -58.8(16) . . . . ?
N4E C27E C28E C29E 142.6(10) . . . . ?
N4E C27E C28E C33E -34.7(17) . . . . ?
C33E C28E C29E C30E 0.0 . . . . ?
C27E C28E C29E C30E -177.2(14) . . . . ?
C28E C29E C30E C31E 0.0 . . . . ?
C29E C30E C31E C32E 0.0 . . . . ?
C30E C31E C32E C33E 0.0 . . . . ?
C31E C32E C33E C28E 0.0 . . . . ?
C29E C28E C33E C32E 0.0 . . . . ?
C27E C28E C33E C32E 177.2(14) . . . . ?
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 0.366 0.027 0.207 10875 4639 ' '
