#------------------------------------------------------------------------------
#$Date: 2025-11-12 03:27:46 +0100 (Wed 12 de Nov de 2025) $
#$Revision: 303276 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/12/7251265.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_7251265
loop_
_publ_author_name
'Wu, Shen'
'Tsukuda, Tatsuya'
'Takano, Shinjiro'
_publ_section_title
;
 An icosahedral Au13 nanocluster with three adjacent chlorides on opposite
 poles catalyses hydroamination of phenylacetylene
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D5CP03444B
_journal_year                    2025
_chemical_formula_sum            'C128.5 H73 Au13 Cl5 F72 I6 P7'
_chemical_formula_weight         6700.87
_chemical_name_common            'Au13dppeF3I6 PPh4 DCM-EtOH/Hex rt'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2025-09-02 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                82.1696(16)
_cell_angle_beta                 87.1604(16)
_cell_angle_gamma                78.7233(16)
_cell_formula_units_Z            4
_cell_length_a                   19.2272(16)
_cell_length_b                   31.163(3)
_cell_length_c                   32.096(3)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      25.3853
_cell_measurement_theta_min      2.3431
_cell_volume                     18679(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON 3'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            284592
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.24
_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    11.401
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             12108
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.031
_refine_diff_density_max         3.003
_refine_diff_density_min         -2.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3709
_refine_ls_number_reflns         68754
_refine_ls_number_restraints     35897
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0575P)²+1039.0522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                50237
_reflns_number_total             68754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cp03444b2.cif
_cod_data_source_block           20250830Au13dppeFI6_PPh4
_cod_original_cell_volume        18679.(3)
_cod_original_formula_sum        'C128.50 H73 Au13 Cl5 F72 I6 P7'
_cod_database_code               7251265
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.13966(3) 0.60755(2) 0.24948(2) 0.03516(15) Uani d . . . 1 . .
Au Au2 -0.00005(4) 0.60129(2) 0.24291(2) 0.04212(17) Uani d . . . 1 . .
Au Au3 0.07451(4) 0.65276(2) 0.17770(2) 0.04142(16) Uani d . . . 1 . .
Au Au4 0.17609(4) 0.68759(2) 0.21883(2) 0.03909(16) Uani d . . . 1 . .
Au Au5 0.28002(3) 0.61141(2) 0.25748(2) 0.03873(16) Uani d . . . 1 . .
Au Au6 0.20712(4) 0.56418(2) 0.32112(2) 0.03984(16) Uani d . . . 1 . .
Au Au7 0.10009(4) 0.52811(2) 0.27952(2) 0.03942(16) Uani d . . . 1 . .
Au Au8 0.04149(4) 0.68257(2) 0.25915(2) 0.04204(17) Uani d . . . 1 . .
Au Au9 0.16817(4) 0.65788(2) 0.30788(2) 0.04067(16) Uani d . . . 1 . .
Au Au10 0.05823(4) 0.60646(2) 0.32188(2) 0.04273(17) Uani d . . . 1 . .
Au Au11 0.21935(4) 0.61021(2) 0.17655(2) 0.04029(16) Uani d . . . 1 . .
Au Au12 0.23852(4) 0.53318(2) 0.24026(2) 0.03999(16) Uani d . . . 1 . .
Au Au13 0.11135(4) 0.55654(2) 0.19187(2) 0.04087(16) Uani d . . . 1 . .
Au Au14 0.75420(4) 0.12265(2) 0.27020(2) 0.03931(16) Uani d . . . 1 . .
Au Au15 0.71176(4) 0.07037(2) 0.21774(2) 0.04430(17) Uani d . . . 1 . .
Au Au16 0.61341(4) 0.11613(3) 0.27837(2) 0.04628(18) Uani d . . . 1 . .
Au Au17 0.69517(4) 0.11980(3) 0.35055(2) 0.04744(18) Uani d . . . 1 . .
Au Au18 0.79983(4) 0.17621(2) 0.32012(2) 0.04349(17) Uani d . . . 1 . .
Au Au19 0.89587(4) 0.12886(2) 0.26405(2) 0.04261(17) Uani d . . . 1 . .
Au Au20 0.81344(4) 0.12366(2) 0.19049(2) 0.04104(16) Uani d . . . 1 . .
Au Au21 0.72321(4) 0.04367(3) 0.30823(2) 0.04812(19) Uani d . . . 1 . .
Au Au22 0.83987(4) 0.07992(3) 0.33439(2) 0.04636(18) Uani d . . . 1 . .
Au Au23 0.84717(4) 0.04792(2) 0.25429(2) 0.04448(17) Uani d . . . 1 . .
Au Au24 0.65779(4) 0.19582(2) 0.28666(2) 0.04488(17) Uani d . . . 1 . .
Au Au25 0.78287(4) 0.20187(2) 0.23319(2) 0.04165(16) Uani d . . . 1 . .
Au Au26 0.66959(4) 0.16556(2) 0.20507(2) 0.04297(17) Uani d . . . 1 . .
I I1 -0.06729(7) 0.74568(5) 0.25065(5) 0.0589(4) Uani d . . . 1 . .
I I2 0.22687(8) 0.70720(5) 0.34762(4) 0.0562(3) Uani d . . . 1 . .
I I3 -0.00269(8) 0.58423(5) 0.39211(5) 0.0621(4) Uani d . . . 1 . .
I I4 0.30502(8) 0.62914(5) 0.11566(4) 0.0557(3) Uani d . . . 1 . .
I I5 0.31676(8) 0.45569(5) 0.24927(5) 0.0629(4) Uani d . . . 1 . .
I I6 0.06383(9) 0.52119(5) 0.13417(5) 0.0645(4) Uani d . . . 1 . .
I I7 0.66259(9) -0.02350(5) 0.32806(6) 0.0775(5) Uani d . . . 1 . .
I I8 0.90367(9) 0.05786(6) 0.40431(5) 0.0689(4) Uani d . . . 1 . .
I I9 0.94443(9) -0.01158(6) 0.22901(6) 0.0751(5) Uani d . . . 1 . .
I I10 0.58009(8) 0.25818(5) 0.32245(5) 0.0692(4) Uani d . . . 1 . .
I I11 0.83639(9) 0.26566(5) 0.19419(5) 0.0624(4) Uani d . . . 1 . .
I I12 0.58033(7) 0.19006(5) 0.14498(4) 0.0563(3) Uani d . . . 1 . .
P P1 -0.1111(3) 0.61001(17) 0.21753(18) 0.0467(12) Uani d . . . 1 . .
P P2 -0.0114(3) 0.68058(17) 0.13004(18) 0.0482(12) Uani d . . . 1 . .
P P3 0.2437(3) 0.74021(16) 0.20359(15) 0.0403(11) Uani d . . . 1 . .
P P4 0.3842(2) 0.63575(16) 0.25292(16) 0.0428(11) Uani d . . . 1 . .
P P5 0.2378(3) 0.51454(17) 0.37872(16) 0.0450(11) Uani d . . . 1 . .
P P6 0.0910(3) 0.46612(17) 0.32435(17) 0.0482(12) Uani d . . . 1 . .
P P7 0.6431(3) 0.03467(18) 0.18450(17) 0.0500(12) Uani d . . . 1 . .
P P8 0.5092(3) 0.09600(18) 0.26646(18) 0.0508(13) Uani d . . . 1 . .
P P9 0.6699(3) 0.1366(2) 0.41714(17) 0.0547(14) Uani d . . . 1 . .
P P10 0.8111(3) 0.21260(17) 0.37554(16) 0.0484(12) Uani d . . . 1 . .
P P11 1.0067(2) 0.13216(17) 0.23672(16) 0.0442(11) Uani d . . . 1 . .
P P12 0.8938(3) 0.12901(16) 0.13649(15) 0.0407(11) Uani d . . . 1 . .
P P20 0.4484(3) 0.3757(2) 0.0935(2) 0.0639(16) Uani d . . . 1 . .
P P30 0.8361(3) -0.1821(2) 0.40847(19) 0.0586(14) Uani d . . . 1 . .
F F1A -0.0850(8) 0.4102(4) 0.2600(4) 0.103(5) Uani d U . D 1 . .
F F1B -0.0061(6) 0.4407(4) 0.2304(5) 0.098(4) Uani d U . D 1 . .
F F1C -0.0749(9) 0.4159(5) 0.1943(5) 0.122(5) Uani d U . D 1 . .
F F1D -0.3393(7) 0.4910(5) 0.2473(5) 0.118(5) Uani d U . D 1 . .
F F1E -0.3401(8) 0.5164(6) 0.1830(5) 0.124(5) Uani d U . D 1 . .
F F1F -0.3594(6) 0.5592(4) 0.2291(5) 0.107(5) Uani d U . D 1 . .
F F1G -0.3544(8) 0.7274(6) 0.1866(4) 0.121(5) Uani d U . D 1 . .
F F1H -0.4118(7) 0.6973(6) 0.2359(6) 0.133(6) Uani d U . D 1 . .
F F1I -0.3824(8) 0.7579(5) 0.2411(5) 0.124(5) Uani d U . D 1 . .
F F1J -0.2038(8) 0.6369(4) 0.3766(4) 0.101(4) Uani d U . D 1 . .
F F1K -0.1509(6) 0.6900(5) 0.3607(5) 0.099(4) Uani d U . D 1 . .
F F1L -0.2615(7) 0.7024(5) 0.3719(4) 0.103(5) Uani d U . D 1 . .
F F2A -0.1384(7) 0.8040(4) 0.0113(4) 0.093(4) Uani d U . D 1 . .
F F2B -0.1340(7) 0.8663(3) 0.0286(4) 0.084(4) Uani d U . D 1 . .
F F2C -0.0480(7) 0.8327(4) -0.0056(4) 0.087(4) Uani d U . D 1 . .
F F2D -0.0166(6) 0.8659(4) 0.1698(4) 0.090(4) Uani d U . D 1 . .
F F2E 0.0721(6) 0.8149(4) 0.1817(3) 0.072(3) Uani d U . D 1 . .
F F2F 0.0722(7) 0.8619(4) 0.1285(4) 0.088(4) Uani d U . D 1 . .
F F2G 0.1926(7) 0.5816(6) 0.0468(5) 0.122(5) Uani d U . D 1 . .
F F2H 0.1801(9) 0.6316(6) -0.0040(6) 0.157(7) Uani d U . D 1 . .
F F2I 0.1510(10) 0.5713(7) -0.0094(6) 0.175(8) Uani d U . D 1 . .
F F2J -0.1367(9) 0.6756(5) -0.0233(6) 0.133(6) Uani d U . D 1 . .
F F2K -0.1641(7) 0.6214(6) 0.0153(5) 0.128(6) Uani d U . D 1 . .
F F2L -0.0943(10) 0.6117(7) -0.0367(5) 0.160(7) Uani d U . D 1 . .
F F3A 0.2892(9) 0.8924(4) 0.1250(4) 0.102(4) Uani d U . D 1 . .
F F3B 0.3229(7) 0.8761(5) 0.0651(4) 0.102(4) Uani d U . D 1 . .
F F3C 0.2184(8) 0.9087(4) 0.0746(5) 0.111(5) Uani d U . D 1 . .
F F3D 0.2170(7) 0.7402(5) 0.0212(4) 0.098(4) Uani d U . D 1 . .
F F3E 0.1319(8) 0.7269(4) 0.0602(4) 0.095(4) Uani d U . D 1 . .
F F3F 0.1235(8) 0.7879(4) 0.0219(4) 0.106(5) Uani d U . D 1 . .
F F3G 0.0342(6) 0.8251(4) 0.2883(4) 0.088(4) Uani d U . D 1 . .
F F3H 0.0825(8) 0.8383(5) 0.3417(3) 0.108(5) Uani d U . D 1 . .
F F3I 0.0605(7) 0.8876(3) 0.2903(5) 0.098(4) Uani d U . D 1 . .
F F3J 0.3951(7) 0.8436(6) 0.2672(6) 0.132(6) Uani d U . D 1 . .
F F3K 0.3424(11) 0.8558(8) 0.3238(5) 0.172(7) Uani d U . D 1 . .
F F3L 0.3185(10) 0.9012(5) 0.2703(8) 0.175(7) Uani d U . D 1 . .
F F4A 0.4255(5) 0.4994(4) 0.1626(4) 0.080(4) Uani d U . D 1 . .
F F4B 0.5221(8) 0.4809(4) 0.1945(5) 0.112(5) Uani d U . D 1 . .
F F4C 0.5226(8) 0.4987(5) 0.1289(5) 0.116(5) Uani d U . D 1 . .
F F4D 0.5548(7) 0.6929(3) 0.1302(4) 0.085(4) Uani d U . D 1 . .
F F4E 0.5819(8) 0.6440(5) 0.0899(4) 0.104(5) Uani d U . D 1 . .
F F4F 0.6415(6) 0.6409(5) 0.1437(5) 0.107(5) Uani d U . D 1 . .
F F4G 0.3410(7) 0.5954(6) 0.4167(5) 0.124(6) Uani d U . D 1 . .
F F4H 0.4048(10) 0.6344(6) 0.4399(5) 0.143(6) Uani d U . D 1 . .
F F4I 0.4403(10) 0.5665(6) 0.4408(5) 0.147(6) Uani d U . D 1 . .
F F4J 0.6562(8) 0.6059(7) 0.2998(5) 0.145(6) Uani d U . D 1 . .
F F4K 0.6557(10) 0.5717(7) 0.3616(7) 0.186(8) Uani d U . D 1 . .
F F4L 0.6415(11) 0.6406(7) 0.3528(7) 0.178(8) Uani d U . D 1 . .
F F5A 0.4199(7) 0.4607(5) 0.5047(4) 0.105(5) Uani d U . D 1 . .
F F5B 0.4690(9) 0.4026(4) 0.4802(5) 0.110(5) Uani d U . D 1 . .
F F5C 0.5237(6) 0.4551(6) 0.4785(5) 0.115(5) Uani d U . D 1 . .
F F5D 0.4776(7) 0.5125(5) 0.2889(4) 0.103(5) Uani d U . D 1 . .
F F5E 0.5198(10) 0.4456(5) 0.3069(5) 0.145(6) Uani d U . D 1 . .
F F5F 0.5630(7) 0.4942(7) 0.3303(6) 0.162(7) Uani d U . D 1 . .
F F5G 0.2361(9) 0.6508(6) 0.4610(6) 0.134(6) Uani d U . D 1 . .
F F5H 0.1740(11) 0.6449(5) 0.5158(4) 0.134(6) Uani d U . D 1 . .
F F5I 0.1268(9) 0.6663(5) 0.4566(6) 0.146(6) Uani d U . D 1 . .
F F5J 0.0896(8) 0.5077(5) 0.5616(4) 0.106(5) Uani d U . D 1 . .
F F5K 0.1648(8) 0.4544(4) 0.5432(5) 0.116(5) Uani d U . D 1 . .
F F5L 0.0670(8) 0.4733(6) 0.5132(5) 0.121(5) Uani d U . D 1 . .
F F6A -0.2374(8) 0.5143(6) 0.3203(5) 0.130(6) Uani d U . D 1 . .
F F6B -0.2121(8) 0.5296(6) 0.3789(4) 0.128(6) Uani d U . D 1 . .
F F6C -0.1709(8) 0.5596(4) 0.3228(5) 0.121(5) Uani d U . D 1 . .
F F6D -0.1190(9) 0.3467(5) 0.3470(5) 0.111(5) Uani d U . D 1 . .
F F6E -0.1351(10) 0.3623(6) 0.4088(5) 0.139(6) Uani d U . D 1 . .
F F6F -0.0334(8) 0.3334(5) 0.3882(6) 0.129(5) Uani d U . D 1 . .
F F6G 0.2374(11) 0.2635(4) 0.3500(6) 0.147(6) Uani d U . D 1 . .
F F6H 0.2559(10) 0.3079(5) 0.3904(5) 0.132(6) Uani d U . D 1 . .
F F6I 0.1544(9) 0.2939(7) 0.3852(6) 0.176(7) Uani d U . D 1 . .
F F6J 0.1511(9) 0.3924(5) 0.1858(4) 0.126(6) Uani d U . D 1 . .
F F6K 0.1755(12) 0.3236(5) 0.2040(5) 0.152(7) Uani d U . D 1 . .
F F6L 0.2556(8) 0.3610(6) 0.1975(5) 0.138(6) Uani d U . D 1 . .
F F7A 0.7626(6) 0.1129(4) 0.0152(3) 0.078(3) Uani d U . D 1 . .
F F7B 0.7362(7) 0.1463(4) 0.0684(3) 0.075(3) Uani d U . D 1 . .
F F7C 0.6607(6) 0.1518(4) 0.0210(4) 0.085(4) Uani d U . D 1 . .
F F7D 0.6806(13) -0.0242(8) 0.0039(7) 0.195(8) Uani d U . D 1 . .
F F7E 0.6352(15) -0.0563(5) 0.0569(7) 0.201(8) Uani d U . D 1 . .
F F7F 0.5717(11) -0.0064(8) 0.0171(8) 0.208(9) Uani d U . D 1 . .
F F7G 0.4927(8) -0.0943(6) 0.1956(8) 0.165(7) Uani d U . D 1 . .
F F7H 0.5375(12) -0.1369(8) 0.2477(6) 0.184(8) Uani d U . D 1 . .
F F7I 0.5707(13) -0.1500(7) 0.1873(9) 0.220(9) Uani d U . D 1 . .
F F7J 0.8538(8) -0.1049(6) 0.2069(6) 0.146(7) Uani d U . D 1 . .
F F7K 0.8226(10) -0.1043(7) 0.2706(6) 0.169(7) Uani d U . D 1 . .
F F7L 0.8118(9) -0.1578(4) 0.2398(7) 0.151(7) Uani d U . D 1 . .
F F8A 0.2802(9) 0.0076(4) 0.3420(6) 0.131(6) Uani d U . D 1 . .
F F8B 0.2485(7) 0.0556(6) 0.3832(4) 0.111(5) Uani d U . D 1 . .
F F8C 0.2478(6) 0.0740(4) 0.3178(4) 0.090(4) Uani d U . D 1 . .
F F8D 0.5681(6) 0.0412(5) 0.4258(4) 0.101(4) Uani d U . D 1 . .
F F8E 0.4722(8) 0.0430(6) 0.4599(4) 0.127(6) Uani d U . D 1 . .
F F8F 0.5202(9) -0.0147(4) 0.4346(5) 0.123(5) Uani d U . D 1 . .
F F8G 0.3718(9) 0.2740(5) 0.2582(4) 0.115(5) Uani d U . D 1 . .
F F8H 0.4682(6) 0.2703(5) 0.2244(6) 0.111(5) Uani d U . D 1 . .
F F8I 0.3733(9) 0.2910(4) 0.1926(5) 0.115(5) Uani d U . D 1 . .
F F8J 0.2922(9) 0.1840(5) 0.1226(5) 0.135(6) Uani d U . D 1 . .
F F8K 0.2458(7) 0.1488(6) 0.1740(5) 0.126(5) Uani d U . D 1 . .
F F8L 0.3303(9) 0.1166(5) 0.1387(5) 0.122(5) Uani d U . D 1 . .
F F9A 0.3545(7) 0.1496(5) 0.3782(5) 0.112(5) Uani d U . D 1 . .
F F9B 0.3647(8) 0.2155(4) 0.3770(5) 0.114(5) Uani d U . D 1 . .
F F9C 0.4289(7) 0.1756(5) 0.3367(3) 0.104(5) Uani d U . D 1 . .
F F9D 0.5013(8) 0.1156(7) 0.5522(4) 0.150(6) Uani d U . D 1 . .
F F9E 0.4274(11) 0.1751(5) 0.5398(5) 0.147(6) Uani d U . D 1 . .
F F9F 0.4013(8) 0.1149(6) 0.5301(5) 0.131(6) Uani d U . D 1 . .
F F9G 0.8201(8) -0.0463(5) 0.5048(6) 0.144(6) Uani d U . D 1 . .
F F9H 0.7533(11) -0.0349(5) 0.4531(5) 0.144(6) Uani d U . D 1 . .
F F9I 0.7110(9) -0.0435(6) 0.5144(6) 0.143(6) Uani d U . D 1 . .
F F9J 0.7318(12) 0.0806(8) 0.6047(5) 0.166(7) Uani d U . D 1 . .
F F9K 0.7392(15) 0.1425(6) 0.5721(7) 0.206(9) Uani d U . D 1 . .
F F9L 0.8299(9) 0.0935(9) 0.5802(7) 0.191(8) Uani d U . D 1 . .
F F10A 1.0609(6) 0.1134(4) 0.3481(3) 0.070(3) Uani d U . D 1 . .
F F10B 1.0903(6) 0.0986(4) 0.4119(3) 0.075(3) Uani d U . D 1 . .
F F10C 1.1386(5) 0.1429(4) 0.3705(4) 0.082(4) Uani d U . D 1 . .
F F10D 1.0650(7) 0.2669(5) 0.4582(5) 0.107(5) Uani d U . D 1 . .
F F10E 0.9574(7) 0.2837(4) 0.4756(5) 0.107(5) Uani d U . D 1 . .
F F10F 1.0202(9) 0.2240(5) 0.5030(4) 0.115(5) Uani d U . D 1 . .
F F10G 0.5901(7) 0.3667(6) 0.4249(6) 0.141(6) Uani d U . D 1 . .
F F10H 0.6798(11) 0.3921(5) 0.4366(6) 0.152(7) Uani d U . D 1 . .
F F10I 0.6652(9) 0.3310(5) 0.4684(4) 0.115(5) Uani d U . D 1 . .
F F10J 0.7220(11) 0.3368(6) 0.2499(4) 0.142(6) Uani d U . D 1 . .
F F10K 0.6692(9) 0.3928(5) 0.2749(5) 0.136(6) Uani d U . D 1 . .
F F10L 0.7812(10) 0.3790(7) 0.2698(6) 0.183(8) Uani d U . D 1 . .
F F11A 1.1597(8) -0.0525(4) 0.3290(4) 0.100(4) Uani d U . D 1 . .
F F11B 1.1278(9) 0.0026(5) 0.3615(4) 0.103(5) Uani d U . D 1 . .
F F11C 1.0516(7) -0.0250(5) 0.3356(5) 0.121(5) Uani d U . D 1 . .
F F11D 1.2747(7) -0.0126(3) 0.1981(5) 0.097(4) Uani d U . D 1 . .
F F11E 1.2388(7) 0.0475(4) 0.1599(3) 0.087(4) Uani d U . D 1 . .
F F11F 1.3005(6) 0.0462(5) 0.2130(4) 0.090(4) Uani d U . D 1 . .
F F11G 1.0208(8) 0.3123(5) 0.3038(6) 0.132(6) Uani d U . D 1 . .
F F11H 0.9293(6) 0.2859(5) 0.2969(6) 0.125(5) Uani d U . D 1 . .
F F11I 0.9801(10) 0.3151(5) 0.2442(5) 0.150(6) Uani d U . D 1 . .
F F11J 1.2424(7) 0.1817(5) 0.3240(4) 0.112(5) Uani d U . D 1 . .
F F11K 1.2641(6) 0.1564(4) 0.2663(5) 0.100(4) Uani d U . D 1 . .
F F11L 1.2561(6) 0.2247(4) 0.2688(5) 0.096(4) Uani d U . D 1 . .
F F12A 1.0206(6) 0.0748(4) -0.0148(4) 0.080(3) Uani d U . D 1 . .
F F12B 0.9239(7) 0.1166(3) -0.0314(4) 0.085(4) Uani d U . D 1 . .
F F12C 0.9398(8) 0.0487(4) -0.0378(4) 0.090(4) Uani d U . D 1 . .
F F12D 0.9118(6) -0.0558(3) 0.1094(4) 0.085(4) Uani d U . D 1 . .
F F12E 0.8134(7) -0.0233(4) 0.1322(4) 0.080(4) Uani d U . D 1 . .
F F12F 0.8242(8) -0.0377(4) 0.0698(4) 0.097(4) Uani d U . D 1 . .
F F12G 1.0521(5) 0.2418(4) 0.0621(4) 0.078(4) Uani d U . D 1 . .
F F12H 0.9860(7) 0.3042(3) 0.0624(4) 0.088(4) Uani d U . D 1 . .
F F12I 0.9914(6) 0.2709(4) 0.0090(3) 0.074(3) Uani d U . D 1 . .
F F12J 0.6900(6) 0.2521(4) 0.0563(4) 0.089(4) Uani d U . D 1 . .
F F12K 0.7259(7) 0.3121(4) 0.0496(4) 0.094(4) Uani d U . D 1 . .
F F12L 0.6974(7) 0.2824(5) 0.1097(4) 0.098(4) Uani d U . D 1 . .
C C1A -0.1444(5) 0.5593(3) 0.2198(4) 0.045(4) Uani d . . G 1 . .
C C1B -0.0972(4) 0.5192(4) 0.2216(4) 0.053(4) Uani d . . G 1 . .
H H1B -0.047546 0.518458 0.221821 0.063000 Uiso calc U . R 1 . .
C C1C -0.1225(5) 0.4802(3) 0.2232(4) 0.057(4) Uani d . . DG 1 . .
C C1D -0.1951(6) 0.4812(3) 0.2229(5) 0.058(5) Uani d . . G 1 . .
H H1D -0.212405 0.454566 0.223931 0.070000 Uiso calc U . R 1 . .
C C1E -0.2423(4) 0.5213(4) 0.2211(5) 0.069(5) Uani d . . DG 1 . .
C C1F -0.2170(5) 0.5604(3) 0.2195(5) 0.057(5) Uani d . . G 1 . .
H H1F -0.249298 0.587783 0.218305 0.069000 Uiso calc U . R 1 . .
C C1G -0.0726(7) 0.4378(4) 0.2263(5) 0.077(4) Uani d . . D 1 . .
C C1H -0.3191(7) 0.5220(5) 0.2202(5) 0.094(5) Uani d . . D 1 . .
C C1I -0.1781(6) 0.6478(5) 0.2443(4) 0.062(5) Uani d . . G 1 . .
C C1J -0.2399(7) 0.6705(5) 0.2248(3) 0.064(5) Uani d . . G 1 . .
H H1J -0.246376 0.668909 0.195904 0.076000 Uiso calc U . R 1 . .
C C1K -0.2923(6) 0.6957(5) 0.2474(4) 0.085(6) Uani d . . DG 1 . .
C C1L -0.2829(6) 0.6980(5) 0.2897(4) 0.083(7) Uani d . . G 1 . .
H H1L -0.318743 0.715193 0.305177 0.099000 Uiso calc U . R 1 . .
C C1M -0.2211(7) 0.6753(5) 0.3092(3) 0.066(4) Uani d . . DG 1 . .
C C1N -0.1687(5) 0.6501(4) 0.2865(4) 0.061(5) Uani d . . G 1 . .
H H1N -0.126472 0.634589 0.299908 0.073000 Uiso calc U . R 1 . .
C C1O -0.3591(8) 0.7194(5) 0.2281(5) 0.108(5) Uani d . . D 1 . .
C C1P -0.2098(8) 0.6760(5) 0.3542(4) 0.086(4) Uani d . . D 1 . .
C C1Q -0.1137(13) 0.6302(6) 0.1644(8) 0.062(6) Uani d . . . 1 . .
H H1Q1 -0.078347 0.609829 0.149383 0.075000 Uiso calc U . R 1 . .
H H1Q2 -0.160997 0.629137 0.154226 0.075000 Uiso calc U . R 1 . .
C C2A -0.0195(7) 0.7397(2) 0.1127(4) 0.050(4) Uani d . . G 1 . .
C C2B -0.0543(7) 0.7599(3) 0.0761(3) 0.058(5) Uani d . . G 1 . .
H H2B -0.073004 0.742708 0.058762 0.070000 Uiso calc U . R 1 . .
C C2C -0.0619(7) 0.8052(3) 0.0650(3) 0.058(4) Uani d . . DG 1 . .
C C2D -0.0345(7) 0.8304(2) 0.0904(4) 0.062(5) Uani d . . G 1 . .
H H2D -0.039678 0.861358 0.082763 0.075000 Uiso calc U . R 1 . .
C C2E 0.0003(6) 0.8102(3) 0.1269(3) 0.054(4) Uani d . . DG 1 . .
C C2F 0.0078(6) 0.7649(3) 0.1381(3) 0.049(4) Uani d . . G 1 . .
H H2F 0.031570 0.751067 0.163065 0.059000 Uiso calc U . R 1 . .
C C2G -0.0953(8) 0.8270(4) 0.0254(4) 0.075(4) Uani d . . D 1 . .
C C2H 0.0309(7) 0.8377(4) 0.1518(4) 0.061(4) Uani d . . D 1 . .
C C2I -0.0017(7) 0.6550(4) 0.0820(3) 0.055(4) Uani d . . G 1 . .
C C2J 0.0664(5) 0.6374(4) 0.0685(4) 0.055(4) Uani d . . G 1 . .
H H2J 0.106100 0.638749 0.084439 0.066000 Uiso calc U . R 1 . .
C C2K 0.0766(5) 0.6179(4) 0.0317(4) 0.073(5) Uani d . . DG 1 . .
C C2L 0.0186(7) 0.6159(5) 0.0083(3) 0.072(5) Uani d . . G 1 . .
H H2L 0.025515 0.602539 -0.016858 0.087000 Uiso calc U . R 1 . .
C C2M -0.0496(6) 0.6335(5) 0.0218(4) 0.087(6) Uani d . . DG 1 . .
C C2N -0.0597(5) 0.6530(4) 0.0586(4) 0.061(4) Uani d . . G 1 . .
H H2N -0.106329 0.664990 0.067806 0.074000 Uiso calc U . R 1 . .
C C2O 0.1484(8) 0.6007(6) 0.0168(5) 0.114(6) Uani d . . D 1 . .
C C2P -0.1101(8) 0.6352(6) -0.0053(5) 0.117(6) Uani d . . D 1 . .
C C2Q -0.0996(10) 0.6778(6) 0.1511(7) 0.051(5) Uani d . . . 1 . .
H H2Q1 -0.108067 0.693994 0.175921 0.062000 Uiso calc U . R 1 . .
H H2Q2 -0.134464 0.693131 0.129690 0.062000 Uiso calc U . R 1 . .
C C3A 0.2321(6) 0.7713(3) 0.1518(2) 0.040(4) Uani d . . G 1 . .
C C3B 0.2541(7) 0.8116(4) 0.1426(3) 0.054(5) Uani d . . G 1 . .
H H3B 0.274237 0.823374 0.163934 0.064000 Uiso calc U . R 1 . .
C C3C 0.2465(7) 0.8346(3) 0.1024(3) 0.068(5) Uani d . . DG 1 . .
C C3D 0.2171(7) 0.8173(4) 0.0712(3) 0.064(5) Uani d . . G 1 . .
H H3D 0.211901 0.833024 0.043672 0.077000 Uiso calc U . R 1 . .
C C3E 0.1951(6) 0.7771(4) 0.0804(3) 0.051(4) Uani d . . DG 1 . .
C C3F 0.2026(6) 0.7541(3) 0.1206(3) 0.039(3) Uani d . . G 1 . .
H H3F 0.187642 0.726555 0.126890 0.046000 Uiso calc U . R 1 . .
C C3G 0.2686(9) 0.8773(5) 0.0922(5) 0.093(5) Uani d . . D 1 . .
C C3H 0.1669(8) 0.7585(5) 0.0465(4) 0.072(4) Uani d . . D 1 . .
C C3I 0.2329(6) 0.7822(3) 0.2390(4) 0.045(4) Uani d . . G 1 . .
C C3J 0.1658(5) 0.7954(4) 0.2565(4) 0.046(4) Uani d . . G 1 . .
H H3J 0.127975 0.781530 0.250975 0.056000 Uiso calc U . R 1 . .
C C3K 0.1540(4) 0.8289(4) 0.2819(4) 0.057(4) Uani d . . DG 1 . .
C C3L 0.2093(6) 0.8492(4) 0.2900(4) 0.066(5) Uani d . . G 1 . .
H H3L 0.201203 0.872120 0.307364 0.079000 Uiso calc U . R 1 . .
C C3M 0.2764(5) 0.8360(4) 0.2725(5) 0.077(6) Uani d . . DG 1 . .
C C3N 0.2882(4) 0.8025(4) 0.2471(4) 0.054(4) Uani d . . G 1 . .
H H3N 0.334104 0.793427 0.235149 0.065000 Uiso calc U . R 1 . .
C C3O 0.0836(7) 0.8445(5) 0.3002(5) 0.078(4) Uani d . . D 1 . .
C C3P 0.3326(8) 0.8584(6) 0.2830(6) 0.128(6) Uani d . . D 1 . .
C C3Q 0.3388(9) 0.7161(6) 0.2018(6) 0.046(4) Uani d . . . 1 . .
H H3Q1 0.346215 0.693057 0.182713 0.055000 Uiso calc U . R 1 . .
H H3Q2 0.364697 0.739380 0.189335 0.055000 Uiso calc U . R 1 . .
C C4A 0.4441(7) 0.6145(4) 0.2114(4) 0.055(4) Uani d . . G 1 . .
C C4B 0.4440(6) 0.5720(3) 0.2027(4) 0.055(4) Uani d . . G 1 . .
H H4B 0.415016 0.554393 0.219137 0.066000 Uiso calc U . R 1 . .
C C4C 0.4864(6) 0.5554(3) 0.1701(4) 0.055(4) Uani d . . DG 1 . .
C C4D 0.5288(6) 0.5812(4) 0.1460(4) 0.064(5) Uani d . . G 1 . .
H H4D 0.557798 0.569772 0.123721 0.077000 Uiso calc U . R 1 . .
C C4E 0.5289(7) 0.6237(4) 0.1547(4) 0.074(5) Uani d . . DG 1 . .
C C4F 0.4865(7) 0.6404(3) 0.1874(4) 0.057(5) Uani d . . G 1 . .
H H4F 0.486520 0.669401 0.193302 0.069000 Uiso calc U . R 1 . .
C C4G 0.4889(7) 0.5089(4) 0.1639(5) 0.082(4) Uani d . . D 1 . .
C C4H 0.5759(8) 0.6499(5) 0.1300(5) 0.086(4) Uani d . . D 1 . .
C C4I 0.4366(7) 0.6226(6) 0.2996(3) 0.070(6) Uani d . . G 1 . .
C C4J 0.4008(5) 0.6182(5) 0.3382(4) 0.060(5) Uani d . . G 1 . .
H H4J 0.350637 0.620902 0.339144 0.072000 Uiso calc U . R 1 . .
C C4K 0.4382(7) 0.6099(5) 0.3753(3) 0.077(5) Uani d . . DG 1 . .
C C4L 0.5115(7) 0.6059(6) 0.3738(4) 0.092(8) Uani d . . G 1 . .
H H4L 0.537111 0.600224 0.399188 0.110000 Uiso calc U . R 1 . .
C C4M 0.5474(5) 0.6103(7) 0.3353(5) 0.113(8) Uani d . . DG 1 . .
C C4N 0.5100(7) 0.6186(7) 0.2982(4) 0.096(9) Uani d . . G 1 . .
H H4N 0.534487 0.621578 0.271805 0.116000 Uiso calc U . R 1 . .
C C4O 0.4060(9) 0.6023(6) 0.4172(5) 0.107(5) Uani d . . D 1 . .
C C4P 0.6245(8) 0.6070(7) 0.3371(6) 0.142(6) Uani d U . D 1 . .
C C4Q 0.3713(9) 0.6957(6) 0.2436(6) 0.045(4) Uani d . . . 1 . .
H H4Q1 0.340284 0.707919 0.266448 0.054000 Uiso calc U . R 1 . .
H H4Q2 0.417724 0.704519 0.245152 0.054000 Uiso calc U . R 1 . .
C C5A 0.3335(5) 0.4967(4) 0.3867(4) 0.050(4) Uani d . . G 1 . .
C C5B 0.3594(6) 0.4799(4) 0.4265(3) 0.058(5) Uani d . . G 1 . .
H H5B 0.327657 0.478702 0.450072 0.070000 Uiso calc U . R 1 . .
C C5C 0.4318(6) 0.4649(4) 0.4318(3) 0.070(5) Uani d . . DG 1 . .
C C5D 0.4783(4) 0.4667(5) 0.3973(4) 0.070(5) Uani d . . G 1 . .
H H5D 0.527743 0.456474 0.400879 0.084000 Uiso calc U . R 1 . .
C C5E 0.4523(6) 0.4835(5) 0.3575(3) 0.080(6) Uani d . . DG 1 . .
C C5F 0.3799(7) 0.4985(4) 0.3522(3) 0.058(4) Uani d . . G 1 . .
H H5F 0.362196 0.509929 0.324998 0.070000 Uiso calc U . R 1 . .
C C5G 0.4605(8) 0.4461(5) 0.4733(4) 0.096(5) Uani d . . D 1 . .
C C5H 0.5021(8) 0.4842(6) 0.3215(5) 0.111(5) Uani d . . D 1 . .
C C5I 0.2009(7) 0.5329(4) 0.4279(3) 0.053(4) Uani d . . G 1 . .
C C5J 0.2005(7) 0.5763(4) 0.4338(3) 0.051(4) Uani d . . G 1 . .
H H5J 0.218278 0.595643 0.412222 0.061000 Uiso calc U . R 1 . .
C C5K 0.1742(8) 0.5915(3) 0.4714(4) 0.073(5) Uani d . . DG 1 . .
C C5L 0.1482(8) 0.5632(4) 0.5030(3) 0.073(6) Uani d . . G 1 . .
H H5L 0.130206 0.573574 0.528623 0.088000 Uiso calc U . R 1 . .
C C5M 0.1486(8) 0.5198(4) 0.4970(3) 0.074(5) Uani d . . DG 1 . .
C C5N 0.1750(8) 0.5047(3) 0.4595(4) 0.065(5) Uani d . . G 1 . .
H H5N 0.175256 0.474991 0.455454 0.078000 Uiso calc U . R 1 . .
C C5O 0.1779(9) 0.6371(5) 0.4766(5) 0.104(5) Uani d . . D 1 . .
C C5P 0.1181(9) 0.4895(5) 0.5286(4) 0.093(5) Uani d . . D 1 . .
C C5Q 0.2076(11) 0.4629(7) 0.3769(7) 0.055(5) Uani d . . . 1 . .
H H5Q1 0.227850 0.450349 0.351202 0.066000 Uiso calc U . R 1 . .
H H5Q2 0.226177 0.441698 0.401459 0.066000 Uiso calc U . R 1 . .
C C6A 0.0025(5) 0.4571(4) 0.3373(5) 0.067(5) Uani d . . G 1 . .
C C6B -0.0547(7) 0.4923(3) 0.3336(5) 0.074(6) Uani d . . G 1 . .
H H6B -0.047213 0.521239 0.323880 0.089000 Uiso calc U . R 1 . .
C C6C -0.1228(6) 0.4851(4) 0.3442(5) 0.080(5) Uani d . . DG 1 . .
C C6D -0.1337(5) 0.4427(5) 0.3585(4) 0.074(5) Uani d . . G 1 . .
H H6D -0.180293 0.437781 0.365750 0.089000 Uiso calc U . R 1 . .
C C6E -0.0765(7) 0.4075(3) 0.3622(4) 0.081(5) Uani d . . DG 1 . .
C C6F -0.0084(6) 0.4147(4) 0.3516(4) 0.070(5) Uani d . . G 1 . .
H H6F 0.030739 0.390676 0.354155 0.084000 Uiso calc U . R 1 . .
C C6G -0.1838(8) 0.5217(5) 0.3414(5) 0.107(5) Uani d . . D 1 . .
C C6H -0.0906(9) 0.3633(5) 0.3764(5) 0.109(5) Uani d . . D 1 . .
C C6I 0.1374(8) 0.4139(4) 0.3099(4) 0.057(4) Uani d . . G 1 . .
C C6J 0.1632(8) 0.3792(5) 0.3406(3) 0.068(5) Uani d . . G 1 . .
H H6J 0.157541 0.383127 0.369524 0.081000 Uiso calc U . R 1 . .
C C6K 0.1973(9) 0.3389(4) 0.3290(4) 0.093(6) Uani d . . DG 1 . .
C C6L 0.2055(8) 0.3332(4) 0.2867(4) 0.085(7) Uani d . . G 1 . .
H H6L 0.228828 0.305578 0.278789 0.102000 Uiso calc U . R 1 . .
C C6M 0.1798(8) 0.3679(5) 0.2560(3) 0.072(5) Uani d . . DG 1 . .
C C6N 0.1457(8) 0.4082(4) 0.2677(3) 0.063(5) Uani d . . G 1 . .
H H6N 0.128079 0.431929 0.246692 0.076000 Uiso calc U . R 1 . .
C C6O 0.2119(10) 0.3018(5) 0.3628(5) 0.124(6) Uani d U . D 1 . .
C C6P 0.1897(9) 0.3614(6) 0.2117(5) 0.115(6) Uani d . . D 1 . .
C C6Q 0.1258(11) 0.4680(7) 0.3769(6) 0.051(5) Uani d . . . 1 . .
H H6Q1 0.103976 0.496385 0.386777 0.061000 Uiso calc U . R 1 . .
H H6Q2 0.111626 0.444020 0.397050 0.061000 Uiso calc U . R 1 . .
C C7A 0.6530(8) 0.0409(4) 0.1276(3) 0.056(5) Uani d . . G 1 . .
C C7B 0.6763(8) 0.0783(4) 0.1080(3) 0.055(5) Uani d . . G 1 . .
H H7B 0.686208 0.099532 0.124396 0.066000 Uiso calc U . R 1 . .
C C7C 0.6850(8) 0.0848(4) 0.0645(4) 0.062(4) Uani d . . DG 1 . .
C C7D 0.6704(10) 0.0537(5) 0.0406(3) 0.092(8) Uani d . . G 1 . .
H H7D 0.676388 0.058134 0.010845 0.110000 Uiso calc U . R 1 . .
C C7E 0.6472(11) 0.0163(5) 0.0602(4) 0.117(8) Uani d . . DG 1 . .
C C7F 0.6385(10) 0.0099(4) 0.1037(5) 0.085(8) Uani d . . G 1 . .
H H7F 0.622610 -0.015718 0.117039 0.102000 Uiso calc U . R 1 . .
C C7G 0.7107(7) 0.1237(4) 0.0428(4) 0.067(4) Uani d . . D 1 . .
C C7H 0.6338(11) -0.0172(6) 0.0348(6) 0.164(7) Uani d U . D 1 . .
C C7I 0.6534(7) -0.0234(3) 0.2003(5) 0.066(5) Uani d . . G 1 . .
C C7J 0.5974(5) -0.0456(5) 0.2001(6) 0.079(6) Uani d . . G 1 . .
H H7J 0.551469 -0.029700 0.192554 0.094000 Uiso calc U . R 1 . .
C C7K 0.6087(7) -0.0911(5) 0.2109(7) 0.118(8) Uani d . . DG 1 . .
C C7L 0.6760(8) -0.1144(3) 0.2219(7) 0.106(10) Uani d . . G 1 . .
H H7L 0.683729 -0.145497 0.229277 0.127000 Uiso calc U . R 1 . .
C C7M 0.7320(6) -0.0921(5) 0.2221(6) 0.104(7) Uani d . . DG 1 . .
C C7N 0.7207(6) -0.0466(5) 0.2113(6) 0.075(6) Uani d . . G 1 . .
H H7N 0.758919 -0.031429 0.211448 0.090000 Uiso calc U . R 1 . .
C C7O 0.5530(9) -0.1174(6) 0.2107(6) 0.158(7) Uani d U . D 1 . .
C C7P 0.8043(8) -0.1145(6) 0.2344(6) 0.134(6) Uani d . . D 1 . .
C C7Q 0.5474(11) 0.0571(6) 0.1926(6) 0.051(5) Uani d . . . 1 . .
H H7Q1 0.538276 0.089299 0.183634 0.061000 Uiso calc U . R 1 . .
H H7Q2 0.519591 0.043701 0.174487 0.061000 Uiso calc U . R 1 . .
C C8A 0.4622(6) 0.0772(5) 0.3148(4) 0.068(6) Uani d . . G 1 . .
C C8B 0.3915(6) 0.0733(5) 0.3137(3) 0.063(5) Uani d . . G 1 . .
H H8B 0.365833 0.083150 0.288530 0.076000 Uiso calc U . R 1 . .
C C8C 0.3585(5) 0.0549(5) 0.3493(4) 0.078(5) Uani d . . DG 1 . .
C C8D 0.3961(6) 0.0405(5) 0.3861(3) 0.080(6) Uani d . . G 1 . .
H H8D 0.373456 0.027937 0.410487 0.097000 Uiso calc U . R 1 . .
C C8E 0.4667(6) 0.0444(5) 0.3873(3) 0.089(6) Uani d . . DG 1 . .
C C8F 0.4998(5) 0.0627(5) 0.3516(4) 0.071(5) Uani d . . G 1 . .
H H8F 0.548039 0.065412 0.352403 0.085000 Uiso calc U . R 1 . .
C C8G 0.2851(7) 0.0484(5) 0.3482(5) 0.093(5) Uani d . . D 1 . .
C C8H 0.5062(8) 0.0288(5) 0.4263(5) 0.101(5) Uani d . . D 1 . .
C C8I 0.4457(6) 0.1378(3) 0.2367(4) 0.062(5) Uani d . . G 1 . .
C C8J 0.4468(6) 0.1812(4) 0.2420(4) 0.055(4) Uani d . . G 1 . .
H H8J 0.477361 0.187259 0.261880 0.066000 Uiso calc U . R 1 . .
C C8K 0.4032(7) 0.2157(3) 0.2181(4) 0.065(4) Uani d . . DG 1 . .
C C8L 0.3586(7) 0.2068(3) 0.1890(4) 0.077(6) Uani d . . G 1 . .
H H8L 0.328775 0.230408 0.172673 0.093000 Uiso calc U . R 1 . .
C C8M 0.3574(7) 0.1634(4) 0.1837(4) 0.088(6) Uani d . . DG 1 . .
C C8N 0.4010(7) 0.1289(3) 0.2076(4) 0.064(5) Uani d . . G 1 . .
H H8N 0.400234 0.099242 0.203991 0.077000 Uiso calc U . R 1 . .
C C8O 0.4040(8) 0.2618(4) 0.2231(5) 0.087(4) Uani d . . D 1 . .
C C8P 0.3070(8) 0.1535(5) 0.1552(5) 0.113(5) Uani d . . D 1 . .
C C8Q 0.5220(13) 0.0483(8) 0.2379(7) 0.066(6) Uani d . . . 1 . .
H H8Q1 0.557055 0.024332 0.252887 0.079000 Uiso calc U . R 1 . .
H H8Q2 0.476614 0.037811 0.238269 0.079000 Uiso calc U . R 1 . .
C C9A 0.5763(5) 0.1445(5) 0.4309(4) 0.061(5) Uani d . . G 1 . .
C C9B 0.5279(6) 0.1568(5) 0.3987(3) 0.065(6) Uani d . . G 1 . .
H H9B 0.544231 0.161228 0.370317 0.079000 Uiso calc U . R 1 . .
C C9C 0.4556(6) 0.1625(6) 0.4080(3) 0.086(6) Uani d . . DG 1 . .
C C9D 0.4316(5) 0.1560(6) 0.4496(4) 0.083(7) Uani d . . G 1 . .
H H9D 0.382202 0.159865 0.455913 0.099000 Uiso calc U . R 1 . .
C C9E 0.4801(7) 0.1437(6) 0.4818(3) 0.098(7) Uani d . . DG 1 . .
C C9F 0.5524(6) 0.1380(5) 0.4725(3) 0.070(6) Uani d . . G 1 . .
H H9F 0.585527 0.129640 0.494510 0.084000 Uiso calc U . R 1 . .
C C9G 0.4020(8) 0.1756(5) 0.3754(4) 0.096(5) Uani d . . D 1 . .
C C9H 0.4532(9) 0.1375(6) 0.5254(5) 0.124(6) Uani d . . D 1 . .
C C9I 0.7094(8) 0.0982(4) 0.4606(4) 0.069(5) Uani d . . G 1 . .
C C9J 0.7216(8) 0.0531(5) 0.4583(4) 0.074(5) Uani d . . G 1 . .
H H9J 0.712401 0.042623 0.433048 0.088000 Uiso calc U . R 1 . .
C C9K 0.7474(9) 0.0234(3) 0.4929(5) 0.093(6) Uani d . . DG 1 . .
C C9L 0.7609(10) 0.0387(5) 0.5298(4) 0.101(8) Uani d . . G 1 . .
H H9L 0.778512 0.018377 0.553414 0.122000 Uiso calc U . R 1 . .
C C9M 0.7487(11) 0.0838(5) 0.5321(4) 0.115(8) Uani d . . DG 1 . .
C C9N 0.7229(10) 0.1135(3) 0.4975(5) 0.091(7) Uani d . . G 1 . .
H H9N 0.714596 0.144352 0.499030 0.109000 Uiso calc U . R 1 . .
C C9O 0.7577(9) -0.0243(5) 0.4911(6) 0.115(6) Uani d . . D 1 . .
C C9P 0.7622(11) 0.0998(6) 0.5715(5) 0.157(7) Uani d U . D 1 . .
C C9Q 0.6942(10) 0.1892(7) 0.4241(6) 0.052(5) Uani d . . . 1 . .
H H9Q1 0.672551 0.212059 0.401506 0.063000 Uiso calc U . R 1 . .
H H9Q2 0.673889 0.198014 0.451288 0.063000 Uiso calc U . R 1 . .
C C10A 0.9021(4) 0.2093(4) 0.3898(4) 0.043(4) Uani d . . G 1 . .
C C10B 0.9535(6) 0.1755(4) 0.3767(4) 0.049(4) Uani d . . G 1 . .
H H10B 0.941899 0.157718 0.357209 0.059000 Uiso calc U . R 1 . .
C C10C 1.0218(5) 0.1678(3) 0.3920(4) 0.057(4) Uani d . . DG 1 . .
C C10D 1.0387(5) 0.1938(4) 0.4204(4) 0.063(5) Uani d . . G 1 . .
H H10D 1.085424 0.188505 0.430879 0.076000 Uiso calc U . R 1 . .
C C10E 0.9874(6) 0.2275(4) 0.4335(4) 0.075(6) Uani d . . DG 1 . .
C C10F 0.9191(6) 0.2353(4) 0.4182(4) 0.070(6) Uani d . . G 1 . .
H H10F 0.884008 0.258342 0.427214 0.084000 Uiso calc U . R 1 . .
C C10G 1.0763(7) 0.1312(4) 0.3808(4) 0.065(4) Uani d . . D 1 . .
C C10H 1.0069(8) 0.2504(5) 0.4668(5) 0.092(5) Uani d . . D 1 . .
C C10I 0.7673(7) 0.2697(3) 0.3696(4) 0.054(4) Uani d . . G 1 . .
C C10J 0.7339(8) 0.2897(4) 0.4034(3) 0.066(5) Uani d . . G 1 . .
H H10J 0.735751 0.273568 0.430770 0.079000 Uiso calc U . R 1 . .
C C10K 0.6979(8) 0.3332(4) 0.3971(4) 0.090(6) Uani d . . DG 1 . .
C C10L 0.6953(8) 0.3568(3) 0.3570(4) 0.084(6) Uani d . . G 1 . .
H H10L 0.670644 0.386531 0.352662 0.100000 Uiso calc U . R 1 . .
C C10M 0.7286(8) 0.3368(4) 0.3232(3) 0.090(6) Uani d . . DG 1 . .
C C10N 0.7647(7) 0.2933(4) 0.3295(3) 0.061(5) Uani d . . G 1 . .
H H10N 0.787460 0.279676 0.306422 0.074000 Uiso calc U . R 1 . .
C C10O 0.6591(9) 0.3552(5) 0.4314(5) 0.121(6) Uani d . . D 1 . .
C C10P 0.7256(9) 0.3610(6) 0.2806(5) 0.129(6) Uani d . . D 1 . .
C C10Q 0.7745(10) 0.1878(6) 0.4233(6) 0.051(5) Uani d . . . 1 . .
H H10A 0.798839 0.156592 0.428686 0.061000 Uiso calc U . R 1 . .
H H10C 0.785423 0.202816 0.446773 0.061000 Uiso calc U . R 1 . .
C C11A 1.0725(5) 0.0819(3) 0.2436(3) 0.038(3) Uani d . . G 1 . .
C C11B 1.0661(5) 0.0523(4) 0.2794(3) 0.045(4) Uani d . . G 1 . .
H H11B 1.025839 0.057562 0.297748 0.055000 Uiso calc U . R 1 . .
C C11C 1.1185(6) 0.0150(3) 0.2885(3) 0.059(4) Uani d . . DG 1 . .
C C11D 1.1774(5) 0.0073(3) 0.2617(4) 0.067(5) Uani d . . G 1 . .
H H11D 1.213278 -0.018203 0.267902 0.081000 Uiso calc U . R 1 . .
C C11E 1.1839(5) 0.0369(4) 0.2259(4) 0.063(4) Uani d . . DG 1 . .
C C11F 1.1314(6) 0.0742(3) 0.2168(3) 0.050(4) Uani d . . G 1 . .
H H11F 1.135800 0.094479 0.192311 0.060000 Uiso calc U . R 1 . .
C C11G 1.1146(8) -0.0146(5) 0.3280(4) 0.085(4) Uani d . . D 1 . .
C C11H 1.2490(7) 0.0297(5) 0.1993(5) 0.073(4) Uani d . . D 1 . .
C C11I 1.0484(5) 0.1729(3) 0.2555(4) 0.046(4) Uani d . . G 1 . .
C C11J 1.0064(4) 0.2132(4) 0.2620(5) 0.055(5) Uani d . . G 1 . .
H H11J 0.956825 0.218449 0.257370 0.066000 Uiso calc U . R 1 . .
C C11K 1.0368(6) 0.2458(3) 0.2753(5) 0.082(6) Uani d . . DG 1 . .
C C11L 1.1093(6) 0.2381(3) 0.2821(5) 0.062(5) Uani d . . G 1 . .
H H11L 1.130086 0.260387 0.291138 0.075000 Uiso calc U . R 1 . .
C C11M 1.1513(4) 0.1978(4) 0.2756(4) 0.062(5) Uani d . . DG 1 . .
C C11N 1.1209(5) 0.1652(3) 0.2623(4) 0.047(4) Uani d . . G 1 . .
H H11N 1.149603 0.137619 0.257897 0.057000 Uiso calc U . R 1 . .
C C11O 0.9929(8) 0.2892(5) 0.2803(6) 0.111(5) Uani d . . D 1 . .
C C11P 1.2276(7) 0.1903(5) 0.2836(5) 0.088(5) Uani d . . D 1 . .
C C11Q 1.0065(10) 0.1503(6) 0.1808(5) 0.042(4) Uani d . . . 1 . .
H H11A 0.972765 0.178708 0.175105 0.051000 Uiso calc U . R 1 . .
H H11C 1.054328 0.155442 0.171368 0.051000 Uiso calc U . R 1 . .
C C12A 0.8952(7) 0.0903(3) 0.0987(3) 0.043(4) Uani d . . G 1 . .
C C12B 0.9198(6) 0.0986(3) 0.0575(3) 0.042(4) Uani d . . G 1 . .
H H12B 0.934328 0.125757 0.047953 0.051000 Uiso calc U . R 1 . .
C C12C 0.9233(7) 0.0671(3) 0.0303(2) 0.057(4) Uani d . . DG 1 . .
C C12D 0.9021(7) 0.0273(3) 0.0443(3) 0.054(4) Uani d . . G 1 . .
H H12D 0.904400 0.005806 0.025657 0.065000 Uiso calc U . R 1 . .
C C12E 0.8774(7) 0.0190(3) 0.0855(3) 0.057(4) Uani d . . DG 1 . .
C C12F 0.8740(7) 0.0505(3) 0.1127(2) 0.045(4) Uani d . . G 1 . .
H H12F 0.857207 0.044799 0.140838 0.055000 Uiso calc U . R 1 . .
C C12G 0.9511(8) 0.0768(4) -0.0127(4) 0.069(4) Uani d . . D 1 . .
C C12H 0.8571(8) -0.0239(4) 0.0991(4) 0.071(4) Uani d . . D 1 . .
C C12I 0.8829(5) 0.1830(3) 0.1061(4) 0.039(3) Uani d . . G 1 . .
C C12J 0.9408(4) 0.2007(3) 0.0893(4) 0.046(4) Uani d . . G 1 . .
H H12J 0.987412 0.183803 0.092515 0.055000 Uiso calc U . R 1 . .
C C12K 0.9304(4) 0.2432(3) 0.0677(4) 0.057(4) Uani d . . DG 1 . .
C C12L 0.8622(5) 0.2680(3) 0.0629(4) 0.054(5) Uani d . . G 1 . .
H H12L 0.855059 0.296992 0.048127 0.065000 Uiso calc U . R 1 . .
C C12M 0.8043(4) 0.2503(3) 0.0797(4) 0.054(4) Uani d . . DG 1 . .
C C12N 0.8147(4) 0.2078(4) 0.1013(4) 0.052(5) Uani d . . G 1 . .
H H12N 0.775156 0.195698 0.112784 0.063000 Uiso calc U . R 1 . .
C C12O 0.9894(7) 0.2646(4) 0.0509(4) 0.066(4) Uani d . . D 1 . .
C C12P 0.7311(7) 0.2741(5) 0.0739(5) 0.073(4) Uani d . . D 1 . .
C C12Q 0.9851(10) 0.1159(6) 0.1545(6) 0.045(4) Uani d . . . 1 . .
H H12A 0.992534 0.086721 0.171922 0.054000 Uiso calc U . R 1 . .
H H12C 1.017428 0.113412 0.129606 0.054000 Uiso calc U . R 1 . .
C C20A 0.3804(8) 0.4232(4) 0.0949(6) 0.077(7) Uani d . . G 1 . .
C C20B 0.3912(7) 0.4643(5) 0.0761(5) 0.068(6) Uani d . . G 1 . .
H H20B 0.433330 0.466727 0.059915 0.082000 Uiso calc U . R 1 . .
C C20C 0.3405(9) 0.5018(4) 0.0810(5) 0.086(8) Uani d . . G 1 . .
H H20C 0.347970 0.529919 0.068128 0.103000 Uiso calc U . R 1 . .
C C20D 0.2790(8) 0.4982(5) 0.1047(6) 0.084(7) Uani d . . G 1 . .
H H20D 0.244307 0.523883 0.108022 0.101000 Uiso calc U . R 1 . .
C C20E 0.2681(8) 0.4571(6) 0.1235(6) 0.116(12) Uani d . . G 1 . .
H H20E 0.226004 0.454655 0.139703 0.140000 Uiso calc U . R 1 . .
C C20F 0.3188(9) 0.4196(4) 0.1186(6) 0.107(11) Uani d . . G 1 . .
H H20F 0.311363 0.391463 0.131490 0.128000 Uiso calc U . R 1 . .
C C20G 0.4925(8) 0.3624(5) 0.1420(4) 0.065(5) Uani d . . G 1 . .
C C20H 0.4672(7) 0.3848(4) 0.1759(5) 0.070(5) Uani d . . G 1 . .
H H20H 0.425608 0.407022 0.173307 0.084000 Uiso calc U . R 1 . .
C C20I 0.5028(9) 0.3745(5) 0.2137(4) 0.085(7) Uani d . . G 1 . .
H H20I 0.485525 0.389824 0.236913 0.102000 Uiso calc U . R 1 . .
C C20J 0.5637(9) 0.3420(6) 0.2175(4) 0.080(6) Uani d . . G 1 . .
H H20J 0.588038 0.334977 0.243354 0.096000 Uiso calc U . R 1 . .
C C20K 0.5890(7) 0.3196(5) 0.1836(5) 0.069(5) Uani d . . G 1 . .
H H20K 0.630635 0.297328 0.186188 0.082000 Uiso calc U . R 1 . .
C C20L 0.5534(8) 0.3298(5) 0.1458(4) 0.070(6) Uani d . . G 1 . .
H H20L 0.570720 0.314526 0.122581 0.084000 Uiso calc U . R 1 . .
C C20M 0.4069(9) 0.3323(5) 0.0812(6) 0.071(6) Uani d . . G 1 . .
C C20N 0.3503(9) 0.3424(5) 0.0539(7) 0.100(9) Uani d . . G 1 . .
H H20N 0.331509 0.372241 0.043730 0.119000 Uiso calc U . R 1 . .
C C20O 0.3212(10) 0.3087(7) 0.0417(7) 0.114(11) Uani d . . G 1 . .
H H20O 0.282525 0.315588 0.023057 0.137000 Uiso calc U . R 1 . .
C C20P 0.3487(12) 0.2650(6) 0.0566(7) 0.139(16) Uani d . . G 1 . .
H H20P 0.328844 0.241966 0.048196 0.167000 Uiso calc U . R 1 . .
C C20Q 0.4053(11) 0.2549(4) 0.0838(7) 0.097(9) Uani d . . G 1 . .
H H20Q 0.424147 0.224996 0.094009 0.116000 Uiso calc U . R 1 . .
C C20R 0.4344(8) 0.2885(5) 0.0961(6) 0.078(7) Uani d . . G 1 . .
H H20R 0.473132 0.281648 0.114683 0.094000 Uiso calc U . R 1 . .
C C20S 0.5125(9) 0.3857(6) 0.0538(5) 0.076(6) Uani d . . G 1 . .
C C20T 0.5672(10) 0.4056(6) 0.0637(4) 0.088(7) Uani d . . G 1 . .
H H20T 0.567540 0.415226 0.090530 0.106000 Uiso calc U . R 1 . .
C C20U 0.6215(9) 0.4113(6) 0.0344(6) 0.094(8) Uani d . . G 1 . .
H H20U 0.658839 0.424879 0.041248 0.113000 Uiso calc U . R 1 . .
C C20V 0.6210(9) 0.3972(6) -0.0048(5) 0.088(7) Uani d . . G 1 . .
H H20V 0.658049 0.401127 -0.024790 0.106000 Uiso calc U . R 1 . .
C C20W 0.5663(11) 0.3774(7) -0.0147(4) 0.112(10) Uani d . . G 1 . .
H H20W 0.565962 0.367723 -0.041547 0.134000 Uiso calc U . R 1 . .
C C20X 0.5120(9) 0.3716(6) 0.0145(6) 0.090(7) Uani d . . G 1 . .
H H20X 0.474663 0.358070 0.007734 0.109000 Uiso calc U . R 1 . .
C C30A 0.8048(8) -0.1850(6) 0.4621(4) 0.070(5) Uani d . . G 1 . .
C C30B 0.8138(8) -0.1544(5) 0.4881(5) 0.071(5) Uani d . . G 1 . .
H H30B 0.835396 -0.130132 0.477214 0.085000 Uiso calc U . R 1 . .
C C30C 0.7913(9) -0.1593(6) 0.5300(5) 0.086(6) Uani d . . G 1 . .
H H30C 0.797474 -0.138349 0.547761 0.103000 Uiso calc U . R 1 . .
C C30D 0.7597(9) -0.1948(7) 0.5459(4) 0.092(7) Uani d . . G 1 . .
H H30D 0.744334 -0.198127 0.574586 0.110000 Uiso calc U . R 1 . .
C C30E 0.7507(9) -0.2254(5) 0.5200(5) 0.090(7) Uani d . . G 1 . .
H H30E 0.729116 -0.249688 0.530864 0.108000 Uiso calc U . R 1 . .
C C30F 0.7732(9) -0.2205(5) 0.4781(5) 0.079(6) Uani d . . G 1 . .
H H30F 0.767037 -0.241471 0.460316 0.095000 Uiso calc U . R 1 . .
C C30G 0.7641(8) -0.1827(6) 0.3755(5) 0.071(6) Uani d . . G 1 . .
C C30H 0.7773(7) -0.2010(6) 0.3381(5) 0.076(6) Uani d . . G 1 . .
H H30H 0.824067 -0.214811 0.330918 0.091000 Uiso calc U . R 1 . .
C C30I 0.7219(9) -0.1993(6) 0.3113(5) 0.088(7) Uani d . . G 1 . .
H H30I 0.730918 -0.211802 0.285719 0.106000 Uiso calc U . R 1 . .
C C30J 0.6535(8) -0.1791(7) 0.3218(5) 0.098(8) Uani d . . G 1 . .
H H30J 0.615658 -0.177900 0.303479 0.118000 Uiso calc U . R 1 . .
C C30K 0.6403(7) -0.1608(7) 0.3592(6) 0.097(8) Uani d . . G 1 . .
H H30K 0.593545 -0.147007 0.366436 0.117000 Uiso calc U . R 1 . .
C C30L 0.6957(9) -0.1626(6) 0.3861(5) 0.101(9) Uani d . . G 1 . .
H H30L 0.686693 -0.150016 0.411635 0.121000 Uiso calc U . R 1 . .
C C30M 0.8698(9) -0.1337(5) 0.3950(6) 0.070(5) Uani d . . G 1 . .
C C30N 0.9364(9) -0.1317(6) 0.4087(6) 0.093(8) Uani d . . G 1 . .
H H30N 0.962216 -0.155876 0.426418 0.112000 Uiso calc U . R 1 . .
C C30O 0.9652(8) -0.0942(7) 0.3966(7) 0.103(5) Uani d U . G 1 . .
H H30O 1.010719 -0.092754 0.405927 0.123000 Uiso calc U . R 1 . .
C C30P 0.9275(11) -0.0587(5) 0.3707(7) 0.103(5) Uani d U . G 1 . .
H H30P 0.947144 -0.033120 0.362364 0.124000 Uiso calc U . R 1 . .
C C30Q 0.8609(10) -0.0608(6) 0.3570(6) 0.104(5) Uani d U . G 1 . .
H H30Q 0.835066 -0.036607 0.339291 0.125000 Uiso calc U . R 1 . .
C C30R 0.8321(8) -0.0983(7) 0.3691(6) 0.104(5) Uani d U . G 1 . .
H H30R 0.786562 -0.099728 0.359782 0.124000 Uiso calc U . R 1 . .
C C30S 0.9073(7) -0.2280(4) 0.4020(4) 0.054(5) Uani d . . G 1 . .
C C30T 0.9179(7) -0.2660(4) 0.4309(4) 0.059(5) Uani d . . G 1 . .
H H30T 0.887109 -0.268371 0.454829 0.071000 Uiso calc U . R 1 . .
C C30U 0.9737(8) -0.3006(4) 0.4249(4) 0.061(5) Uani d . . G 1 . .
H H30U 0.980980 -0.326555 0.444633 0.073000 Uiso calc U . R 1 . .
C C30V 1.0188(7) -0.2971(4) 0.3899(5) 0.068(6) Uani d . . G 1 . .
H H30V 1.056902 -0.320746 0.385721 0.082000 Uiso calc U . R 1 . .
C C30W 1.0081(7) -0.2591(5) 0.3609(4) 0.068(6) Uani d . . G 1 . .
H H30W 1.038956 -0.256751 0.337005 0.081000 Uiso calc U . R 1 . .
C C30X 0.9524(8) -0.2245(4) 0.3670(4) 0.060(5) Uani d . . G 1 . .
H H30X 0.945084 -0.198566 0.347200 0.071000 Uiso calc U . R 1 . .
Cl Cl40 0.3944(7) 0.7353(5) 0.0808(4) 0.165(5) Uiso d U . D 1 . .
C C41 0.3927(18) 0.742(2) 0.0254(8) 0.206(13) Uiso d U . D 1 . .
H H41A 0.360470 0.769294 0.014445 0.247000 Uiso calc U . R 1 . .
H H41B 0.377032 0.716427 0.015492 0.247000 Uiso calc U . R 1 . .
Cl Cl42 0.4815(11) 0.7434(7) 0.0095(6) 0.252(8) Uiso d U . D 1 . .
Cl Cl43 0.9464(12) 0.0381(6) 0.5309(7) 0.259(9) Uiso d U . D 1 . .
C C44 1.001(2) 0.0713(9) 0.5019(19) 0.234(14) Uiso d U . D 1 . .
H H44A 1.011405 0.063215 0.473180 0.281000 Uiso calc U . R 1 . .
H H44B 1.046802 0.068658 0.516197 0.281000 Uiso calc U . R 1 . .
Cl Cl45 0.9503(11) 0.1254(6) 0.5006(7) 0.249(8) Uiso d U . D 1 . .
Cl Cl46 1.1416(11) -0.0691(6) 0.1850(6) 0.236(8) Uiso d U . D 1 . .
C C47 1.077(3) -0.0471(12) 0.1464(17) 0.243(14) Uiso d U . D 1 . .
H H47A 1.028867 -0.045861 0.158581 0.292000 Uiso calc U . R 1 . .
H H47B 1.083459 -0.064999 0.122814 0.292000 Uiso calc U . R 1 . .
Cl Cl48 1.0938(13) 0.0065(7) 0.1295(7) 0.294(10) Uiso d U . D 1 . .
Cl Cl49 -0.2319(17) 0.8634(10) 0.1214(10) 0.368(14) Uiso d U . D 1 . .
C C50 -0.186(3) 0.8185(19) 0.156(3) 0.369(18) Uiso d U . D 1 . .
H H50A -0.143345 0.802776 0.141660 0.442000 Uiso calc U . R 1 . .
H H50B -0.171110 0.828615 0.181386 0.442000 Uiso calc U . R 1 . .
Cl Cl51 -0.2499(17) 0.7846(9) 0.1681(9) 0.361(14) Uiso d U . D 1 . .
Cl Cl52 -0.3104(10) 0.4228(7) 0.1553(6) 0.238(8) Uiso d U . D 1 . .
C C53 -0.256(3) 0.3710(12) 0.1504(19) 0.274(15) Uiso d U . D 1 . .
H H53A -0.233135 0.357770 0.177397 0.329000 Uiso calc U . R 1 . .
H H53B -0.283512 0.350397 0.141358 0.329000 Uiso calc U . R 1 . .
Cl Cl54 -0.1922(12) 0.3837(8) 0.1116(8) 0.300(11) Uiso d U . D 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Au11 Au1 Au12 . . 64.30(3) ?
Au11 Au1 Au13 . . 63.93(3) ?
Au12 Au1 Au13 . . 63.53(3) ?
Au11 Au1 Au10 . . 178.86(4) ?
Au12 Au1 Au10 . . 116.83(3) ?
Au13 Au1 Au10 . . 116.27(3) ?
Au11 Au1 Au9 . . 116.46(3) ?
Au12 Au1 Au9 . . 116.11(3) ?
Au13 Au1 Au9 . . 179.37(3) ?
Au10 Au1 Au9 . . 63.35(3) ?
Au11 Au1 Au8 . . 115.70(3) ?
Au12 Au1 Au8 . . 179.38(4) ?
Au13 Au1 Au8 . . 117.06(3) ?
Au10 Au1 Au8 . . 63.17(3) ?
Au9 Au1 Au8 . . 63.30(3) ?
Au11 Au1 Au6 . . 116.97(3) ?
Au12 Au1 Au6 . . 63.52(3) ?
Au13 Au1 Au6 . . 116.93(3) ?
Au10 Au1 Au6 . . 64.02(3) ?
Au9 Au1 Au6 . . 62.47(3) ?
Au8 Au1 Au6 . . 116.11(3) ?
Au11 Au1 Au5 . . 64.02(3) ?
Au12 Au1 Au5 . . 62.31(3) ?
Au13 Au1 Au5 . . 116.23(3) ?
Au10 Au1 Au5 . . 116.51(3) ?
Au9 Au1 Au5 . . 63.77(3) ?
Au8 Au1 Au5 . . 117.09(3) ?
Au6 Au1 Au5 . . 61.92(3) ?
Au11 Au1 Au2 . . 116.74(3) ?
Au12 Au1 Au2 . . 116.46(3) ?
Au13 Au1 Au2 . . 63.45(3) ?
Au10 Au1 Au2 . . 62.76(3) ?
Au9 Au1 Au2 . . 116.53(3) ?
Au8 Au1 Au2 . . 64.13(3) ?
Au6 Au1 Au2 . . 116.59(3) ?
Au5 Au1 Au2 . . 178.30(3) ?
Au11 Au1 Au3 . . 62.39(3) ?
Au12 Au1 Au3 . . 116.86(3) ?
Au13 Au1 Au3 . . 64.31(3) ?
Au10 Au1 Au3 . . 116.60(3) ?
Au9 Au1 Au3 . . 116.29(3) ?
Au8 Au1 Au3 . . 63.50(3) ?
Au6 Au1 Au3 . . 178.37(4) ?
Au5 Au1 Au3 . . 116.70(3) ?
Au2 Au1 Au3 . . 64.80(3) ?
Au11 Au1 Au4 . . 63.42(3) ?
Au12 Au1 Au4 . . 117.10(3) ?
Au13 Au1 Au4 . . 117.29(3) ?
Au10 Au1 Au4 . . 115.76(3) ?
Au9 Au1 Au4 . . 63.32(3) ?
Au8 Au1 Au4 . . 62.53(3) ?
Au6 Au1 Au4 . . 115.75(3) ?
Au5 Au1 Au4 . . 64.93(2) ?
Au2 Au1 Au4 . . 116.75(3) ?
Au3 Au1 Au4 . . 62.63(3) ?
Au11 Au1 Au7 . . 116.89(3) ?
Au12 Au1 Au7 . . 63.90(3) ?
Au13 Au1 Au7 . . 62.23(3) ?
Au10 Au1 Au7 . . 63.91(3) ?
Au9 Au1 Au7 . . 117.17(3) ?
Au8 Au1 Au7 . . 116.47(3) ?
Au6 Au1 Au7 . . 65.35(3) ?
Au5 Au1 Au7 . . 116.36(3) ?
Au2 Au1 Au7 . . 61.96(2) ?
Au3 Au1 Au7 . . 116.28(3) ?
Au4 Au1 Au7 . . 178.70(3) ?
P1 Au2 Au1 . . 161.43(13) ?
P1 Au2 Au7 . . 134.60(13) ?
Au1 Au2 Au7 . . 59.27(2) ?
P1 Au2 Au10 . . 135.74(14) ?
Au1 Au2 Au10 . . 58.37(2) ?
Au7 Au2 Au10 . . 61.48(3) ?
P1 Au2 Au13 . . 114.66(15) ?
Au1 Au2 Au13 . . 58.00(2) ?
Au7 Au2 Au13 . . 59.54(2) ?
Au10 Au2 Au13 . . 108.04(3) ?
P1 Au2 Au8 . . 114.99(13) ?
Au1 Au2 Au8 . . 57.83(2) ?
Au7 Au2 Au8 . . 108.93(3) ?
Au10 Au2 Au8 . . 59.61(3) ?
Au13 Au2 Au8 . . 107.32(3) ?
P1 Au2 Au3 . . 103.83(13) ?
Au1 Au2 Au3 . . 57.61(2) ?
Au7 Au2 Au3 . . 108.10(3) ?
Au10 Au2 Au3 . . 107.05(3) ?
Au13 Au2 Au3 . . 60.07(2) ?
Au8 Au2 Au3 . . 59.08(3) ?
P2 Au3 Au1 . . 159.91(13) ?
P2 Au3 Au11 . . 137.18(15) ?
Au1 Au3 Au11 . . 58.50(2) ?
P2 Au3 Au4 . . 135.67(13) ?
Au1 Au3 Au4 . . 58.85(2) ?
Au11 Au3 Au4 . . 60.81(3) ?
P2 Au3 Au8 . . 113.36(15) ?
Au1 Au3 Au8 . . 58.15(2) ?
Au11 Au3 Au8 . . 108.01(3) ?
Au4 Au3 Au8 . . 59.52(3) ?
P2 Au3 Au13 . . 114.88(14) ?
Au1 Au3 Au13 . . 57.57(2) ?
Au11 Au3 Au13 . . 60.32(2) ?
Au4 Au3 Au13 . . 108.44(3) ?
Au8 Au3 Au13 . . 107.06(3) ?
P2 Au3 Au2 . . 102.33(13) ?
Au1 Au3 Au2 . . 57.60(2) ?
Au11 Au3 Au2 . . 107.53(3) ?
Au4 Au3 Au2 . . 107.67(3) ?
Au8 Au3 Au2 . . 59.94(3) ?
Au13 Au3 Au2 . . 58.89(2) ?
P3 Au4 Au1 . . 159.33(13) ?
P3 Au4 Au8 . . 136.02(12) ?
Au1 Au4 Au8 . . 58.46(2) ?
P3 Au4 Au3 . . 137.91(13) ?
Au1 Au4 Au3 . . 58.52(2) ?
Au8 Au4 Au3 . . 60.71(3) ?
P3 Au4 Au9 . . 112.48(13) ?
Au1 Au4 Au9 . . 58.00(2) ?
Au8 Au4 Au9 . . 60.13(2) ?
Au3 Au4 Au9 . . 108.37(3) ?
P3 Au4 Au11 . . 115.30(12) ?
Au1 Au4 Au11 . . 57.83(2) ?
Au8 Au4 Au11 . . 107.67(3) ?
Au3 Au4 Au11 . . 59.19(3) ?
Au9 Au4 Au11 . . 107.38(3) ?
P3 Au4 Au5 . . 102.01(13) ?
Au1 Au4 Au5 . . 57.36(2) ?
Au8 Au4 Au5 . . 107.41(3) ?
Au3 Au4 Au5 . . 107.06(3) ?
Au9 Au4 Au5 . . 59.48(2) ?
Au11 Au4 Au5 . . 59.61(2) ?
P4 Au5 Au1 . . 162.10(12) ?
P4 Au5 Au6 . . 135.19(13) ?
Au1 Au5 Au6 . . 59.02(2) ?
P4 Au5 Au12 . . 134.31(13) ?
Au1 Au5 Au12 . . 58.57(2) ?
Au6 Au5 Au12 . . 61.23(3) ?
P4 Au5 Au9 . . 115.99(13) ?
Au1 Au5 Au9 . . 57.95(2) ?
Au6 Au5 Au9 . . 59.57(2) ?
Au12 Au5 Au9 . . 108.12(3) ?
P4 Au5 Au11 . . 114.08(14) ?
Au1 Au5 Au11 . . 57.71(2) ?
Au6 Au5 Au11 . . 109.14(3) ?
Au12 Au5 Au11 . . 60.85(3) ?
Au9 Au5 Au11 . . 106.53(3) ?
P4 Au5 Au4 . . 104.43(12) ?
Au1 Au5 Au4 . . 57.71(2) ?
Au6 Au5 Au4 . . 107.44(3) ?
Au12 Au5 Au4 . . 107.95(3) ?
Au9 Au5 Au4 . . 59.05(2) ?
Au11 Au5 Au4 . . 58.99(2) ?
P5 Au6 Au1 . . 161.89(14) ?
P5 Au6 Au5 . . 136.01(14) ?
Au1 Au6 Au5 . . 59.06(2) ?
P5 Au6 Au9 . . 133.48(14) ?
Au1 Au6 Au9 . . 58.62(2) ?
Au5 Au6 Au9 . . 61.46(2) ?
P5 Au6 Au12 . . 116.91(14) ?
Au1 Au6 Au12 . . 58.00(2) ?
Au5 Au6 Au12 . . 59.53(3) ?
Au9 Au6 Au12 . . 108.27(3) ?
P5 Au6 Au10 . . 113.23(14) ?
Au1 Au6 Au10 . . 57.78(2) ?
Au5 Au6 Au10 . . 108.83(3) ?
Au9 Au6 Au10 . . 59.95(2) ?
Au12 Au6 Au10 . . 107.09(3) ?
P5 Au6 Au7 . . 104.41(14) ?
Au1 Au6 Au7 . . 57.59(2) ?
Au5 Au6 Au7 . . 107.62(3) ?
Au9 Au6 Au7 . . 107.56(3) ?
Au12 Au6 Au7 . . 59.50(2) ?
Au10 Au6 Au7 . . 59.31(3) ?
P6 Au7 Au1 . . 158.88(15) ?
P6 Au7 Au2 . . 133.87(14) ?
Au1 Au7 Au2 . . 58.77(2) ?
P6 Au7 Au13 . . 139.96(15) ?
Au1 Au7 Au13 . . 58.36(2) ?
Au2 Au7 Au13 . . 61.02(3) ?
P6 Au7 Au12 . . 117.23(14) ?
Au1 Au7 Au12 . . 57.53(2) ?
Au2 Au7 Au12 . . 108.38(3) ?
Au13 Au7 Au12 . . 60.05(2) ?
P6 Au7 Au10 . . 110.74(15) ?
Au1 Au7 Au10 . . 57.56(2) ?
Au2 Au7 Au10 . . 59.56(3) ?
Au13 Au7 Au10 . . 107.70(3) ?
Au12 Au7 Au10 . . 106.33(3) ?
P6 Au7 Au6 . . 102.12(14) ?
Au1 Au7 Au6 . . 57.06(2) ?
Au2 Au7 Au6 . . 107.10(3) ?
Au13 Au7 Au6 . . 106.85(3) ?
Au12 Au7 Au6 . . 58.70(2) ?
Au10 Au7 Au6 . . 59.16(2) ?
I1 Au8 Au1 . . 163.39(5) ?
I1 Au8 Au4 . . 123.65(5) ?
Au1 Au8 Au4 . . 59.01(2) ?
I1 Au8 Au10 . . 126.35(5) ?
Au1 Au8 Au10 . . 58.27(2) ?
Au4 Au8 Au10 . . 108.73(3) ?
I1 Au8 Au9 . . 138.30(5) ?
Au1 Au8 Au9 . . 58.28(2) ?
Au4 Au8 Au9 . . 60.45(3) ?
Au10 Au8 Au9 . . 60.02(3) ?
I1 Au8 Au3 . . 107.37(5) ?
Au1 Au8 Au3 . . 58.36(2) ?
Au4 Au8 Au3 . . 59.77(3) ?
Au10 Au8 Au3 . . 108.22(3) ?
Au9 Au8 Au3 . . 107.88(3) ?
I1 Au8 Au2 . . 108.81(5) ?
Au1 Au8 Au2 . . 58.03(2) ?
Au4 Au8 Au2 . . 108.71(3) ?
Au10 Au8 Au2 . . 59.15(3) ?
Au9 Au8 Au2 . . 107.37(3) ?
Au3 Au8 Au2 . . 60.98(3) ?
I2 Au9 Au1 . . 162.78(5) ?
I2 Au9 Au6 . . 121.87(5) ?
Au1 Au9 Au6 . . 58.91(2) ?
I2 Au9 Au10 . . 138.69(5) ?
Au1 Au9 Au10 . . 58.26(3) ?
Au6 Au9 Au10 . . 61.08(3) ?
I2 Au9 Au8 . . 128.00(5) ?
Au1 Au9 Au8 . . 58.42(2) ?
Au6 Au9 Au8 . . 109.04(3) ?
Au10 Au9 Au8 . . 59.86(3) ?
I2 Au9 Au4 . . 108.76(4) ?
Au1 Au9 Au4 . . 58.68(3) ?
Au6 Au9 Au4 . . 108.93(3) ?
Au10 Au9 Au4 . . 107.77(3) ?
Au8 Au9 Au4 . . 59.42(2) ?
I2 Au9 Au5 . . 106.19(4) ?
Au1 Au9 Au5 . . 58.28(2) ?
Au6 Au9 Au5 . . 58.97(2) ?
Au10 Au9 Au5 . . 107.76(3) ?
Au8 Au9 Au5 . . 108.43(3) ?
Au4 Au9 Au5 . . 61.48(2) ?
I3 Au10 Au1 . . 165.10(5) ?
I3 Au10 Au2 . . 122.08(5) ?
Au1 Au10 Au2 . . 58.87(3) ?
I3 Au10 Au8 . . 136.14(5) ?
Au1 Au10 Au8 . . 58.56(2) ?
Au2 Au10 Au8 . . 61.24(3) ?
I3 Au10 Au9 . . 127.20(5) ?
Au1 Au10 Au9 . . 58.40(2) ?
Au2 Au10 Au9 . . 109.10(3) ?
Au8 Au10 Au9 . . 60.11(3) ?
I3 Au10 Au6 . . 110.93(5) ?
Au1 Au10 Au6 . . 58.20(2) ?
Au2 Au10 Au6 . . 108.51(3) ?
Au8 Au10 Au6 . . 107.55(3) ?
Au9 Au10 Au6 . . 58.97(2) ?
I3 Au10 Au7 . . 108.10(5) ?
Au1 Au10 Au7 . . 58.53(2) ?
Au2 Au10 Au7 . . 58.95(3) ?
Au8 Au10 Au7 . . 108.21(3) ?
Au9 Au10 Au7 . . 108.55(3) ?
Au6 Au10 Au7 . . 61.53(2) ?
I4 Au11 Au1 . . 165.08(5) ?
I4 Au11 Au3 . . 121.75(4) ?
Au1 Au11 Au3 . . 59.11(2) ?
I4 Au11 Au4 . . 107.70(4) ?
Au1 Au11 Au4 . . 58.75(2) ?
Au3 Au11 Au4 . . 60.00(3) ?
I4 Au11 Au13 . . 136.64(5) ?
Au1 Au11 Au13 . . 58.06(2) ?
Au3 Au11 Au13 . . 61.19(3) ?
Au4 Au11 Au13 . . 108.50(3) ?
I4 Au11 Au5 . . 111.05(5) ?
Au1 Au11 Au5 . . 58.27(2) ?
Au3 Au11 Au5 . . 109.13(3) ?
Au4 Au11 Au5 . . 61.40(2) ?
Au13 Au11 Au5 . . 106.80(3) ?
I4 Au11 Au12 . . 127.89(4) ?
Au1 Au11 Au12 . . 57.87(2) ?
Au3 Au11 Au12 . . 108.73(3) ?
Au4 Au11 Au12 . . 107.93(3) ?
Au13 Au11 Au12 . . 59.47(2) ?
Au5 Au11 Au12 . . 58.40(2) ?
I5 Au12 Au1 . . 165.33(5) ?
I5 Au12 Au5 . . 125.32(5) ?
Au1 Au12 Au5 . . 59.12(2) ?
I5 Au12 Au13 . . 123.88(5) ?
Au1 Au12 Au13 . . 58.24(3) ?
Au5 Au12 Au13 . . 109.11(3) ?
I5 Au12 Au6 . . 110.11(5) ?
Au1 Au12 Au6 . . 58.49(2) ?
Au5 Au12 Au6 . . 59.24(2) ?
Au13 Au12 Au6 . . 108.33(3) ?
I5 Au12 Au11 . . 136.78(5) ?
Au1 Au12 Au11 . . 57.83(2) ?
Au5 Au12 Au11 . . 60.74(3) ?
Au13 Au12 Au11 . . 60.01(2) ?
Au6 Au12 Au11 . . 107.49(3) ?
I5 Au12 Au7 . . 108.81(4) ?
Au1 Au12 Au7 . . 58.57(2) ?
Au5 Au12 Au7 . . 109.23(3) ?
Au13 Au12 Au7 . . 58.80(2) ?
Au6 Au12 Au7 . . 61.80(3) ?
Au11 Au12 Au7 . . 107.24(3) ?
I6 Au13 Au1 . . 168.62(5) ?
I6 Au13 Au7 . . 124.52(5) ?
Au1 Au13 Au7 . . 59.41(3) ?
I6 Au13 Au12 . . 133.06(5) ?
Au1 Au13 Au12 . . 58.23(2) ?
Au7 Au13 Au12 . . 61.15(2) ?
I6 Au13 Au2 . . 112.85(5) ?
Au1 Au13 Au2 . . 58.55(3) ?
Au7 Au13 Au2 . . 59.44(2) ?
Au12 Au13 Au2 . . 108.02(3) ?
I6 Au13 Au11 . . 123.39(5) ?
Au1 Au13 Au11 . . 58.01(2) ?
Au7 Au13 Au11 . . 109.51(3) ?
Au12 Au13 Au11 . . 60.52(2) ?
Au2 Au13 Au11 . . 107.80(3) ?
I6 Au13 Au3 . . 111.92(5) ?
Au1 Au13 Au3 . . 58.12(3) ?
Au7 Au13 Au3 . . 108.80(3) ?
Au12 Au13 Au3 . . 107.41(3) ?
Au2 Au13 Au3 . . 61.04(2) ?
Au11 Au13 Au3 . . 58.49(2) ?
Au22 Au14 Au25 . . 116.28(4) ?
Au22 Au14 Au23 . . 63.30(3) ?
Au25 Au14 Au23 . . 117.54(3) ?
Au22 Au14 Au24 . . 116.93(4) ?
Au25 Au14 Au24 . . 64.16(3) ?
Au23 Au14 Au24 . . 178.13(4) ?
Au22 Au14 Au26 . . 179.29(4) ?
Au25 Au14 Au26 . . 63.35(3) ?
Au23 Au14 Au26 . . 116.25(4) ?
Au24 Au14 Au26 . . 63.54(3) ?
Au22 Au14 Au20 . . 116.45(3) ?
Au25 Au14 Au20 . . 63.98(3) ?
Au23 Au14 Au20 . . 63.82(3) ?
Au24 Au14 Au20 . . 117.07(3) ?
Au26 Au14 Au20 . . 62.86(3) ?
Au22 Au14 Au15 . . 116.30(3) ?
Au25 Au14 Au15 . . 116.38(3) ?
Au23 Au14 Au15 . . 62.12(3) ?
Au24 Au14 Au15 . . 116.62(3) ?
Au26 Au14 Au15 . . 63.63(3) ?
Au20 Au14 Au15 . . 62.15(3) ?
Au22 Au14 Au18 . . 64.53(3) ?
Au25 Au14 Au18 . . 61.71(3) ?
Au23 Au14 Au18 . . 117.36(3) ?
Au24 Au14 Au18 . . 63.96(3) ?
Au26 Au14 Au18 . . 115.51(3) ?
Au20 Au14 Au18 . . 115.61(3) ?
Au15 Au14 Au18 . . 177.76(4) ?
Au22 Au14 Au16 . . 116.63(3) ?
Au25 Au14 Au16 . . 116.41(3) ?
Au23 Au14 Au16 . . 116.13(4) ?
Au24 Au14 Au16 . . 62.03(3) ?
Au26 Au14 Au16 . . 64.03(3) ?
Au20 Au14 Au16 . . 116.67(3) ?
Au15 Au14 Au16 . . 65.00(3) ?
Au18 Au14 Au16 . . 116.72(3) ?
Au22 Au14 Au21 . . 63.99(3) ?
Au25 Au14 Au21 . . 178.96(4) ?
Au23 Au14 Au21 . . 63.50(3) ?
Au24 Au14 Au21 . . 114.80(3) ?
Au26 Au14 Au21 . . 116.39(4) ?
Au20 Au14 Au21 . . 116.90(3) ?
Au15 Au14 Au21 . . 64.02(3) ?
Au18 Au14 Au21 . . 117.91(3) ?
Au16 Au14 Au21 . . 62.77(3) ?
Au22 Au14 Au17 . . 62.97(3) ?
Au25 Au14 Au17 . . 117.15(4) ?
Au23 Au14 Au17 . . 115.11(3) ?
Au24 Au14 Au17 . . 63.98(3) ?
Au26 Au14 Au17 . . 117.73(3) ?
Au20 Au14 Au17 . . 178.84(4) ?
Au15 Au14 Au17 . . 117.08(3) ?
Au18 Au14 Au17 . . 65.17(3) ?
Au16 Au14 Au17 . . 63.23(3) ?
Au21 Au14 Au17 . . 61.98(3) ?
Au22 Au14 Au19 . . 62.15(3) ?
Au25 Au14 Au19 . . 64.23(3) ?
Au23 Au14 Au19 . . 64.04(3) ?
Au24 Au14 Au19 . . 117.79(4) ?
Au26 Au14 Au19 . . 117.20(3) ?
Au20 Au14 Au19 . . 64.66(3) ?
Au15 Au14 Au19 . . 115.93(3) ?
Au18 Au14 Au19 . . 62.38(3) ?
Au16 Au14 Au19 . . 178.65(4) ?
Au21 Au14 Au19 . . 116.57(3) ?
Au17 Au14 Au19 . . 115.43(3) ?
P7 Au15 Au14 . . 161.77(15) ?
P7 Au15 Au23 . . 135.53(15) ?
Au14 Au15 Au23 . . 58.70(3) ?
P7 Au15 Au20 . . 134.36(14) ?
Au14 Au15 Au20 . . 58.89(3) ?
Au23 Au15 Au20 . . 61.52(3) ?
P7 Au15 Au26 . . 114.11(14) ?
Au14 Au15 Au26 . . 58.09(3) ?
Au23 Au15 Au26 . . 108.71(3) ?
Au20 Au15 Au26 . . 59.92(3) ?
P7 Au15 Au21 . . 115.17(14) ?
Au14 Au15 Au21 . . 58.07(3) ?
Au23 Au15 Au21 . . 60.33(3) ?
Au20 Au15 Au21 . . 109.11(3) ?
Au26 Au15 Au21 . . 106.99(3) ?
P7 Au15 Au16 . . 104.26(15) ?
Au14 Au15 Au16 . . 57.52(3) ?
Au23 Au15 Au16 . . 107.17(3) ?
Au20 Au15 Au16 . . 107.77(3) ?
Au26 Au15 Au16 . . 59.70(3) ?
Au21 Au15 Au16 . . 58.44(3) ?
P8 Au16 Au14 . . 159.70(15) ?
P8 Au16 Au24 . . 136.11(14) ?
Au14 Au16 Au24 . . 58.74(3) ?
P8 Au16 Au21 . . 113.97(14) ?
Au14 Au16 Au21 . . 58.67(3) ?
Au24 Au16 Au21 . . 108.64(3) ?
P8 Au16 Au17 . . 136.92(14) ?
Au14 Au16 Au17 . . 58.58(3) ?
Au24 Au16 Au17 . . 61.26(3) ?
Au21 Au16 Au17 . . 59.12(3) ?
P8 Au16 Au26 . . 113.39(14) ?
Au14 Au16 Au26 . . 57.87(2) ?
Au24 Au16 Au26 . . 60.33(3) ?
Au21 Au16 Au26 . . 107.88(3) ?
Au17 Au16 Au26 . . 108.62(3) ?
P8 Au16 Au15 . . 102.23(15) ?
Au14 Au16 Au15 . . 57.48(3) ?
Au24 Au16 Au15 . . 107.64(3) ?
Au21 Au16 Au15 . . 60.11(3) ?
Au17 Au16 Au15 . . 107.09(3) ?
Au26 Au16 Au15 . . 59.14(3) ?
P9 Au17 Au14 . . 159.36(16) ?
P9 Au17 Au21 . . 138.25(16) ?
Au14 Au17 Au21 . . 58.86(3) ?
P9 Au17 Au22 . . 115.38(14) ?
Au14 Au17 Au22 . . 57.98(2) ?
Au21 Au17 Au22 . . 61.19(3) ?
P9 Au17 Au16 . . 135.68(14) ?
Au14 Au17 Au16 . . 58.19(3) ?
Au21 Au17 Au16 . . 60.03(3) ?
Au22 Au17 Au16 . . 108.18(3) ?
P9 Au17 Au24 . . 112.86(15) ?
Au14 Au17 Au24 . . 57.58(2) ?
Au21 Au17 Au24 . . 107.01(3) ?
Au22 Au17 Au24 . . 107.40(3) ?
Au16 Au17 Au24 . . 58.31(3) ?
P9 Au17 Au18 . . 102.20(16) ?
Au14 Au17 Au18 . . 57.21(3) ?
Au21 Au17 Au18 . . 108.52(3) ?
Au22 Au17 Au18 . . 60.13(3) ?
Au16 Au17 Au18 . . 106.12(3) ?
Au24 Au17 Au18 . . 59.20(3) ?
P10 Au18 Au14 . . 161.76(15) ?
P10 Au18 Au25 . . 134.17(14) ?
Au14 Au18 Au25 . . 58.87(3) ?
P10 Au18 Au19 . . 135.28(14) ?
Au14 Au18 Au19 . . 59.05(3) ?
Au25 Au18 Au19 . . 62.08(3) ?
P10 Au18 Au24 . . 113.72(13) ?
Au14 Au18 Au24 . . 57.80(3) ?
Au25 Au18 Au24 . . 61.05(3) ?
Au19 Au18 Au24 . . 109.66(3) ?
P10 Au18 Au22 . . 116.40(13) ?
Au14 Au18 Au22 . . 57.43(3) ?
Au25 Au18 Au22 . . 107.97(3) ?
Au19 Au18 Au22 . . 58.74(3) ?
Au24 Au18 Au22 . . 106.11(3) ?
P10 Au18 Au17 . . 104.19(15) ?
Au14 Au18 Au17 . . 57.62(3) ?
Au25 Au18 Au17 . . 108.43(3) ?
Au19 Au18 Au17 . . 106.66(3) ?
Au24 Au18 Au17 . . 59.45(3) ?
Au22 Au18 Au17 . . 58.25(3) ?
P11 Au19 Au14 . . 161.32(14) ?
P11 Au19 Au22 . . 135.21(13) ?
Au14 Au19 Au22 . . 58.37(3) ?
P11 Au19 Au18 . . 135.77(14) ?
Au14 Au19 Au18 . . 58.57(3) ?
Au22 Au19 Au18 . . 61.87(3) ?
P11 Au19 Au23 . . 114.40(14) ?
Au14 Au19 Au23 . . 57.52(3) ?
Au22 Au19 Au23 . . 59.81(3) ?
Au18 Au19 Au23 . . 108.57(3) ?
P11 Au19 Au25 . . 115.98(13) ?
Au14 Au19 Au25 . . 57.40(2) ?
Au22 Au19 Au25 . . 107.42(3) ?
Au18 Au19 Au25 . . 58.24(2) ?
Au23 Au19 Au25 . . 106.47(3) ?
P11 Au19 Au20 . . 103.93(14) ?
Au14 Au19 Au20 . . 57.40(2) ?
Au22 Au19 Au20 . . 107.26(3) ?
Au18 Au19 Au20 . . 106.57(3) ?
Au23 Au19 Au20 . . 59.25(3) ?
Au25 Au19 Au20 . . 59.30(2) ?
P12 Au20 Au14 . . 160.37(14) ?
P12 Au20 Au15 . . 137.15(13) ?
Au14 Au20 Au15 . . 58.96(3) ?
P12 Au20 Au26 . . 134.76(12) ?
Au14 Au20 Au26 . . 58.51(2) ?
Au15 Au20 Au26 . . 61.06(3) ?
P12 Au20 Au23 . . 116.36(12) ?
Au14 Au20 Au23 . . 57.90(2) ?
Au15 Au20 Au23 . . 59.12(3) ?
Au26 Au20 Au23 . . 107.72(3) ?
P12 Au20 Au25 . . 112.70(13) ?
Au14 Au20 Au25 . . 57.80(3) ?
Au15 Au20 Au25 . . 108.53(3) ?
Au26 Au20 Au25 . . 59.83(3) ?
Au23 Au20 Au25 . . 107.44(3) ?
P12 Au20 Au19 . . 102.54(13) ?
Au14 Au20 Au19 . . 57.94(3) ?
Au15 Au20 Au19 . . 107.78(3) ?
Au26 Au20 Au19 . . 107.99(3) ?
Au23 Au20 Au19 . . 59.84(3) ?
Au25 Au20 Au19 . . 59.93(2) ?
I7 Au21 Au14 . . 162.43(6) ?
I7 Au21 Au17 . . 123.72(6) ?
Au14 Au21 Au17 . . 59.16(3) ?
I7 Au21 Au16 . . 106.23(5) ?
Au14 Au21 Au16 . . 58.56(3) ?
Au17 Au21 Au16 . . 60.85(3) ?
I7 Au21 Au23 . . 126.94(5) ?
Au14 Au21 Au23 . . 57.94(2) ?
Au17 Au21 Au23 . . 108.17(3) ?
Au16 Au21 Au23 . . 107.99(3) ?
I7 Au21 Au22 . . 139.91(5) ?
Au14 Au21 Au22 . . 57.63(3) ?
Au17 Au21 Au22 . . 59.89(3) ?
Au16 Au21 Au22 . . 107.81(3) ?
Au23 Au21 Au22 . . 59.34(3) ?
I7 Au21 Au15 . . 108.36(6) ?
Au14 Au21 Au15 . . 57.92(3) ?
Au17 Au21 Au15 . . 109.49(3) ?
Au16 Au21 Au15 . . 61.44(3) ?
Au23 Au21 Au15 . . 58.34(3) ?
Au22 Au21 Au15 . . 106.16(3) ?
I8 Au22 Au14 . . 164.41(5) ?
I8 Au22 Au19 . . 122.65(5) ?
Au14 Au22 Au19 . . 59.49(3) ?
I8 Au22 Au23 . . 137.11(5) ?
Au14 Au22 Au23 . . 58.43(3) ?
Au19 Au22 Au23 . . 61.48(3) ?
I8 Au22 Au17 . . 108.91(5) ?
Au14 Au22 Au17 . . 59.05(3) ?
Au19 Au22 Au17 . . 109.94(3) ?
Au23 Au22 Au17 . . 107.93(3) ?
I8 Au22 Au21 . . 126.27(5) ?
Au14 Au22 Au21 . . 58.38(3) ?
Au19 Au22 Au21 . . 109.63(3) ?
Au23 Au22 Au21 . . 60.03(3) ?
Au17 Au22 Au21 . . 58.91(3) ?
I8 Au22 Au18 . . 108.42(5) ?
Au14 Au22 Au18 . . 58.04(3) ?
Au19 Au22 Au18 . . 59.39(3) ?
Au23 Au22 Au18 . . 107.93(3) ?
Au17 Au22 Au18 . . 61.62(3) ?
Au21 Au22 Au18 . . 107.90(3) ?
I9 Au23 Au14 . . 168.88(6) ?
I9 Au23 Au15 . . 121.77(5) ?
Au14 Au23 Au15 . . 59.17(3) ?
I9 Au23 Au22 . . 126.00(5) ?
Au14 Au23 Au22 . . 58.27(3) ?
Au15 Au23 Au22 . . 109.55(3) ?
I9 Au23 Au21 . . 132.42(5) ?
Au14 Au23 Au21 . . 58.56(3) ?
Au15 Au23 Au21 . . 61.32(3) ?
Au22 Au23 Au21 . . 60.63(3) ?
I9 Au23 Au20 . . 111.74(5) ?
Au14 Au23 Au20 . . 58.28(2) ?
Au15 Au23 Au20 . . 59.36(3) ?
Au22 Au23 Au20 . . 107.72(3) ?
Au21 Au23 Au20 . . 108.20(3) ?
I9 Au23 Au19 . . 113.49(5) ?
Au14 Au23 Au19 . . 58.44(3) ?
Au15 Au23 Au19 . . 108.83(3) ?
Au22 Au23 Au19 . . 58.71(3) ?
Au21 Au23 Au19 . . 107.91(3) ?
Au20 Au23 Au19 . . 60.91(3) ?
I10 Au24 Au14 . . 164.39(5) ?
I10 Au24 Au16 . . 122.79(5) ?
Au14 Au24 Au16 . . 59.23(3) ?
I10 Au24 Au26 . . 137.20(5) ?
Au14 Au24 Au26 . . 58.35(3) ?
Au16 Au24 Au26 . . 61.30(3) ?
I10 Au24 Au25 . . 126.97(5) ?
Au14 Au24 Au25 . . 57.88(2) ?
Au16 Au24 Au25 . . 108.80(3) ?
Au26 Au24 Au25 . . 59.56(3) ?
I10 Au24 Au18 . . 109.94(5) ?
Au14 Au24 Au18 . . 58.24(3) ?
Au16 Au24 Au18 . . 109.51(3) ?
Au26 Au24 Au18 . . 106.70(3) ?
Au25 Au24 Au18 . . 57.89(3) ?
I10 Au24 Au17 . . 107.81(5) ?
Au14 Au24 Au17 . . 58.44(3) ?
Au16 Au24 Au17 . . 60.43(3) ?
Au26 Au24 Au17 . . 108.73(3) ?
Au25 Au24 Au17 . . 107.42(3) ?
Au18 Au24 Au17 . . 61.34(3) ?
I11 Au25 Au14 . . 167.17(5) ?
I11 Au25 Au18 . . 121.49(5) ?
Au14 Au25 Au18 . . 59.41(3) ?
I11 Au25 Au26 . . 126.61(5) ?
Au14 Au25 Au26 . . 58.49(3) ?
Au18 Au25 Au26 . . 109.51(3) ?
I11 Au25 Au20 . . 112.49(5) ?
Au14 Au25 Au20 . . 58.23(3) ?
Au18 Au25 Au20 . . 108.92(3) ?
Au26 Au25 Au20 . . 59.39(3) ?
I11 Au25 Au24 . . 134.67(5) ?
Au14 Au25 Au24 . . 57.96(2) ?
Au18 Au25 Au24 . . 61.06(3) ?
Au26 Au25 Au24 . . 59.87(3) ?
Au20 Au25 Au24 . . 107.25(3) ?
I11 Au25 Au19 . . 110.04(5) ?
Au14 Au25 Au19 . . 58.37(2) ?
Au18 Au25 Au19 . . 59.68(2) ?
Au26 Au25 Au19 . . 108.30(3) ?
Au20 Au25 Au19 . . 60.77(3) ?
Au24 Au25 Au19 . . 107.80(3) ?
I12 Au26 Au14 . . 167.60(5) ?
I12 Au26 Au20 . . 122.03(5) ?
Au14 Au26 Au20 . . 58.63(2) ?
I12 Au26 Au25 . . 134.00(5) ?
Au14 Au26 Au25 . . 58.17(3) ?
Au20 Au26 Au25 . . 60.78(3) ?
I12 Au26 Au24 . . 126.86(5) ?
Au14 Au26 Au24 . . 58.11(3) ?
Au20 Au26 Au24 . . 108.91(3) ?
Au25 Au26 Au24 . . 60.57(3) ?
I12 Au26 Au15 . . 110.46(5) ?
Au14 Au26 Au15 . . 58.28(3) ?
Au20 Au26 Au15 . . 59.02(2) ?
Au25 Au26 Au15 . . 107.68(3) ?
Au24 Au26 Au15 . . 107.70(3) ?
I12 Au26 Au16 . . 113.11(4) ?
Au14 Au26 Au16 . . 58.10(3) ?
Au20 Au26 Au16 . . 108.21(3) ?
Au25 Au26 Au16 . . 107.28(3) ?
Au24 Au26 Au16 . . 58.37(3) ?
Au15 Au26 Au16 . . 61.16(3) ?
C1Q P1 C1A . . 103.4(8) ?
C1Q P1 C1I . . 106.9(9) ?
C1A P1 C1I . . 106.2(7) ?
C1Q P1 Au2 . . 111.6(8) ?
C1A P1 Au2 . . 114.4(4) ?
C1I P1 Au2 . . 113.7(5) ?
C2Q P2 C2I . . 106.8(9) ?
C2Q P2 C2A . . 101.6(8) ?
C2I P2 C2A . . 105.1(6) ?
C2Q P2 Au3 . . 113.0(7) ?
C2I P2 Au3 . . 115.0(5) ?
C2A P2 Au3 . . 114.1(4) ?
C3A P3 C3I . . 104.3(6) ?
C3A P3 C3Q . . 101.2(7) ?
C3I P3 C3Q . . 106.5(8) ?
C3A P3 Au4 . . 115.3(4) ?
C3I P3 Au4 . . 116.2(4) ?
C3Q P3 Au4 . . 111.8(6) ?
C4I P4 C4Q . . 102.6(9) ?
C4I P4 C4A . . 104.6(7) ?
C4Q P4 C4A . . 107.3(7) ?
C4I P4 Au5 . . 115.8(5) ?
C4Q P4 Au5 . . 112.2(6) ?
C4A P4 Au5 . . 113.4(5) ?
C5I P5 C5Q . . 104.7(8) ?
C5I P5 C5A . . 105.7(7) ?
C5Q P5 C5A . . 103.2(8) ?
C5I P5 Au6 . . 114.2(5) ?
C5Q P5 Au6 . . 112.5(7) ?
C5A P5 Au6 . . 115.3(5) ?
C6A P6 C6I . . 103.9(7) ?
C6A P6 C6Q . . 102.1(8) ?
C6I P6 C6Q . . 103.7(8) ?
C6A P6 Au7 . . 116.2(5) ?
C6I P6 Au7 . . 117.7(5) ?
C6Q P6 Au7 . . 111.4(6) ?
C7I P7 C7A . . 105.2(8) ?
C7I P7 C7Q . . 105.3(8) ?
C7A P7 C7Q . . 102.5(9) ?
C7I P7 Au15 . . 116.0(6) ?
C7A P7 Au15 . . 115.1(5) ?
C7Q P7 Au15 . . 111.4(7) ?
C8I P8 C8Q . . 105.4(9) ?
C8I P8 C8A . . 106.3(7) ?
C8Q P8 C8A . . 102.4(9) ?
C8I P8 Au16 . . 115.4(5) ?
C8Q P8 Au16 . . 112.4(8) ?
C8A P8 Au16 . . 113.7(5) ?
C9I P9 C9A . . 102.8(7) ?
C9I P9 C9Q . . 104.8(9) ?
C9A P9 C9Q . . 103.8(8) ?
C9I P9 Au17 . . 118.7(5) ?
C9A P9 Au17 . . 113.6(5) ?
C9Q P9 Au17 . . 111.6(7) ?
C10Q P10 C10I . . 105.3(7) ?
C10Q P10 C10A . . 101.6(8) ?
C10I P10 C10A . . 108.6(7) ?
C10Q P10 Au18 . . 111.7(8) ?
C10I P10 Au18 . . 114.6(5) ?
C10A P10 Au18 . . 113.8(4) ?
C11A P11 C11I . . 104.5(6) ?
C11A P11 C11Q . . 105.3(7) ?
C11I P11 C11Q . . 100.9(8) ?
C11A P11 Au19 . . 117.1(4) ?
C11I P11 Au19 . . 114.9(4) ?
C11Q P11 Au19 . . 112.5(6) ?
C12I P12 C12A . . 105.9(6) ?
C12I P12 C12Q . . 106.3(7) ?
C12A P12 C12Q . . 102.3(8) ?
C12I P12 Au20 . . 114.0(4) ?
C12A P12 Au20 . . 114.9(4) ?
C12Q P12 Au20 . . 112.3(6) ?
C20G P20 C20S . . 107.4(9) ?
C20G P20 C20A . . 110.3(9) ?
C20S P20 C20A . . 110.5(8) ?
C20G P20 C20M . . 112.9(8) ?
C20S P20 C20M . . 108.9(9) ?
C20A P20 C20M . . 106.8(9) ?
C30M P30 C30G . . 110.6(9) ?
C30M P30 C30A . . 109.3(9) ?
C30G P30 C30A . . 108.9(8) ?
C30M P30 C30S . . 107.5(8) ?
C30G P30 C30S . . 110.2(8) ?
C30A P30 C30S . . 110.2(7) ?
C1B C1A C1F . . 120.000000 ?
C1B C1A P1 . . 119.8(7) ?
C1F C1A P1 . . 120.2(7) ?
C1C C1B C1A . . 120.000000 ?
C1B C1C C1D . . 120.000000 ?
C1B C1C C1G . . 119.8(9) ?
C1D C1C C1G . . 120.1(9) ?
C1E C1D C1C . . 120.000000 ?
C1F C1E C1D . . 120.000000 ?
C1F C1E C1H . . 120.6(9) ?
C1D C1E C1H . . 119.4(9) ?
C1E C1F C1A . . 120.000000 ?
F1B C1G F1C . . 107.2(12) ?
F1B C1G F1A . . 103.0(11) ?
F1C C1G F1A . . 104.7(11) ?
F1B C1G C1C . . 114.6(11) ?
F1C C1G C1C . . 113.4(11) ?
F1A C1G C1C . . 113.0(11) ?
F1D C1H F1F . . 105.1(12) ?
F1D C1H F1E . . 106.0(12) ?
F1F C1H F1E . . 105.0(11) ?
F1D C1H C1E . . 112.7(11) ?
F1F C1H C1E . . 114.3(11) ?
F1E C1H C1E . . 113.0(11) ?
C1J C1I C1N . . 120.000000 ?
C1J C1I P1 . . 121.9(7) ?
C1N C1I P1 . . 117.8(7) ?
C1I C1J C1K . . 120.000000 ?
C1L C1K C1J . . 120.000000 ?
C1L C1K C1O . . 118.3(10) ?
C1J C1K C1O . . 121.6(10) ?
C1K C1L C1M . . 120.000000 ?
C1L C1M C1N . . 120.000000 ?
C1L C1M C1P . . 121.7(9) ?
C1N C1M C1P . . 118.2(9) ?
C1M C1N C1I . . 120.000000 ?
F1I C1O F1G . . 105.6(12) ?
F1I C1O F1H . . 105.8(12) ?
F1G C1O F1H . . 105.0(12) ?
F1I C1O C1K . . 113.5(11) ?
F1G C1O C1K . . 113.3(11) ?
F1H C1O C1K . . 112.9(12) ?
F1J C1P F1L . . 106.7(12) ?
F1J C1P F1K . . 105.3(11) ?
F1L C1P F1K . . 105.8(11) ?
F1J C1P C1M . . 113.2(11) ?
F1L C1P C1M . . 112.7(11) ?
F1K C1P C1M . . 112.6(11) ?
C2Q C1Q P1 . . 117.9(16) ?
C2B C2A C2F . . 120.000000 ?
C2B C2A P2 . . 121.8(7) ?
C2F C2A P2 . . 118.1(7) ?
C2A C2B C2C . . 120.000000 ?
C2B C2C C2D . . 120.000000 ?
C2B C2C C2G . . 121.0(9) ?
C2D C2C C2G . . 118.9(9) ?
C2C C2D C2E . . 120.000000 ?
C2F C2E C2D . . 120.000000 ?
C2F C2E C2H . . 121.9(8) ?
C2D C2E C2H . . 118.1(8) ?
C2E C2F C2A . . 120.000000 ?
F2B C2G F2A . . 105.9(11) ?
F2B C2G F2C . . 106.4(11) ?
F2A C2G F2C . . 105.7(11) ?
F2B C2G C2C . . 113.3(11) ?
F2A C2G C2C . . 112.5(10) ?
F2C C2G C2C . . 112.4(11) ?
F2D C2H F2E . . 106.6(11) ?
F2D C2H F2F . . 105.5(11) ?
F2E C2H F2F . . 104.5(11) ?
F2D C2H C2E . . 113.7(11) ?
F2E C2H C2E . . 113.5(10) ?
F2F C2H C2E . . 112.3(10) ?
C2J C2I C2N . . 120.000000 ?
C2J C2I P2 . . 117.9(8) ?
C2N C2I P2 . . 122.1(8) ?
C2K C2J C2I . . 120.000000 ?
C2L C2K C2J . . 120.000000 ?
C2L C2K C2O . . 120.0(10) ?
C2J C2K C2O . . 119.9(10) ?
C2K C2L C2M . . 120.000000 ?
C2L C2M C2N . . 120.000000 ?
C2L C2M C2P . . 119.6(10) ?
C2N C2M C2P . . 120.2(10) ?
C2M C2N C2I . . 120.000000 ?
F2G C2O F2I . . 105.6(12) ?
F2G C2O F2H . . 104.2(12) ?
F2I C2O F2H . . 104.7(12) ?
F2G C2O C2K . . 114.5(12) ?
F2I C2O C2K . . 113.5(12) ?
F2H C2O C2K . . 113.3(12) ?
F2K C2P F2L . . 106.3(12) ?
F2K C2P F2J . . 104.8(12) ?
F2L C2P F2J . . 104.7(12) ?
F2K C2P C2M . . 113.1(12) ?
F2L C2P C2M . . 113.6(12) ?
F2J C2P C2M . . 113.5(12) ?
C1Q C2Q P2 . . 114.9(15) ?
C3B C3A C3F . . 120.000000 ?
C3B C3A P3 . . 120.7(6) ?
C3F C3A P3 . . 119.3(6) ?
C3C C3B C3A . . 120.000000 ?
C3B C3C C3D . . 120.000000 ?
C3B C3C C3G . . 120.8(9) ?
C3D C3C C3G . . 119.2(9) ?
C3C C3D C3E . . 120.000000 ?
C3F C3E C3D . . 120.000000 ?
C3F C3E C3H . . 120.8(8) ?
C3D C3E C3H . . 119.1(8) ?
C3E C3F C3A . . 120.000000 ?
F3A C3G F3C . . 106.4(12) ?
F3A C3G F3B . . 105.1(11) ?
F3C C3G F3B . . 104.8(11) ?
F3A C3G C3C . . 113.8(11) ?
F3C C3G C3C . . 113.2(11) ?
F3B C3G C3C . . 112.7(11) ?
F3E C3H F3F . . 106.1(11) ?
F3E C3H F3D . . 104.3(11) ?
F3F C3H F3D . . 105.4(11) ?
F3E C3H C3E . . 113.6(11) ?
F3F C3H C3E . . 113.5(11) ?
F3D C3H C3E . . 113.0(11) ?
C3J C3I C3N . . 120.000000 ?
C3J C3I P3 . . 117.8(7) ?
C3N C3I P3 . . 122.1(7) ?
C3K C3J C3I . . 120.000000 ?
C3J C3K C3L . . 120.000000 ?
C3J C3K C3O . . 121.7(9) ?
C3L C3K C3O . . 118.3(9) ?
C3K C3L C3M . . 120.000000 ?
C3L C3M C3N . . 120.000000 ?
C3L C3M C3P . . 117.0(9) ?
C3N C3M C3P . . 123.0(10) ?
C3M C3N C3I . . 120.000000 ?
F3G C3O F3H . . 106.5(11) ?
F3G C3O F3I . . 106.2(11) ?
F3H C3O F3I . . 104.6(11) ?
F3G C3O C3K . . 113.2(11) ?
F3H C3O C3K . . 112.6(11) ?
F3I C3O C3K . . 113.1(11) ?
F3J C3P F3L . . 106.1(12) ?
F3J C3P F3K . . 104.8(12) ?
F3L C3P F3K . . 103.8(12) ?
F3J C3P C3M . . 114.6(12) ?
F3L C3P C3M . . 112.5(12) ?
F3K C3P C3M . . 114.1(12) ?
C4Q C3Q P3 . . 115.8(13) ?
C4B C4A C4F . . 120.000000 ?
C4B C4A P4 . . 118.2(7) ?
C4F C4A P4 . . 121.8(7) ?
C4C C4B C4A . . 120.000000 ?
C4B C4C C4D . . 120.000000 ?
C4B C4C C4G . . 118.3(9) ?
C4D C4C C4G . . 121.5(9) ?
C4C C4D C4E . . 120.000000 ?
C4F C4E C4D . . 120.000000 ?
C4F C4E C4H . . 120.7(9) ?
C4D C4E C4H . . 119.3(9) ?
C4E C4F C4A . . 120.000000 ?
F4C C4G F4A . . 106.7(11) ?
F4C C4G F4B . . 106.0(11) ?
F4A C4G F4B . . 106.2(11) ?
F4C C4G C4C . . 112.7(11) ?
F4A C4G C4C . . 112.6(10) ?
F4B C4G C4C . . 112.2(11) ?
F4E C4H F4D . . 105.5(11) ?
F4E C4H F4F . . 105.3(11) ?
F4D C4H F4F . . 105.2(11) ?
F4E C4H C4E . . 113.6(11) ?
F4D C4H C4E . . 113.3(11) ?
F4F C4H C4E . . 113.1(11) ?
C4J C4I C4N . . 120.000000 ?
C4J C4I P4 . . 117.5(9) ?
C4N C4I P4 . . 122.4(9) ?
C4I C4J C4K . . 120.000000 ?
C4J C4K C4L . . 120.000000 ?
C4J C4K C4O . . 124.2(10) ?
C4L C4K C4O . . 115.7(10) ?
C4M C4L C4K . . 120.000000 ?
C4L C4M C4N . . 120.000000 ?
C4L C4M C4P . . 115.9(11) ?
C4N C4M C4P . . 124.1(11) ?
C4M C4N C4I . . 120.000000 ?
F4G C4O F4H . . 107.2(12) ?
F4G C4O F4I . . 103.9(12) ?
F4H C4O F4I . . 104.3(12) ?
F4G C4O C4K . . 113.4(12) ?
F4H C4O C4K . . 113.8(12) ?
F4I C4O C4K . . 113.3(12) ?
F4J C4P F4K . . 107.1(13) ?
F4J C4P F4L . . 106.5(13) ?
F4K C4P F4L . . 104.6(12) ?
F4J C4P C4M . . 112.6(12) ?
F4K C4P C4M . . 113.1(12) ?
F4L C4P C4M . . 112.4(12) ?
C3Q C4Q P4 . . 114.4(14) ?
C5B C5A C5F . . 120.000000 ?
C5B C5A P5 . . 120.7(7) ?
C5F C5A P5 . . 119.3(7) ?
C5C C5B C5A . . 120.000000 ?
C5B C5C C5D . . 120.000000 ?
C5B C5C C5G . . 121.1(9) ?
C5D C5C C5G . . 118.8(9) ?
C5C C5D C5E . . 120.000000 ?
C5F C5E C5D . . 120.000000 ?
C5F C5E C5H . . 121.0(9) ?
C5D C5E C5H . . 119.0(9) ?
C5E C5F C5A . . 120.000000 ?
F5A C5G F5B . . 105.7(12) ?
F5A C5G F5C . . 106.0(12) ?
F5B C5G F5C . . 105.5(11) ?
F5A C5G C5C . . 113.2(11) ?
F5B C5G C5C . . 113.3(11) ?
F5C C5G C5C . . 112.4(11) ?
F5D C5H F5F . . 106.0(12) ?
F5D C5H F5E . . 105.0(12) ?
F5F C5H F5E . . 104.9(12) ?
F5D C5H C5E . . 113.8(11) ?
F5F C5H C5E . . 113.3(12) ?
F5E C5H C5E . . 113.1(12) ?
C5J C5I C5N . . 120.000000 ?
C5J C5I P5 . . 118.2(7) ?
C5N C5I P5 . . 121.8(7) ?
C5I C5J C5K . . 120.000000 ?
C5L C5K C5J . . 120.000000 ?
C5L C5K C5O . . 122.4(9) ?
C5J C5K C5O . . 117.6(9) ?
C5M C5L C5K . . 120.000000 ?
C5L C5M C5N . . 120.000000 ?
C5L C5M C5P . . 121.8(9) ?
C5N C5M C5P . . 118.1(9) ?
C5M C5N C5I . . 120.000000 ?
F5H C5O F5G . . 104.6(12) ?
F5H C5O F5I . . 106.7(12) ?
F5G C5O F5I . . 102.7(12) ?
F5H C5O C5K . . 114.0(12) ?
F5G C5O C5K . . 115.5(12) ?
F5I C5O C5K . . 112.2(12) ?
F5J C5P F5K . . 106.3(12) ?
F5J C5P F5L . . 105.8(12) ?
F5K C5P F5L . . 104.6(12) ?
F5J C5P C5M . . 113.8(11) ?
F5K C5P C5M . . 113.1(11) ?
F5L C5P C5M . . 112.5(11) ?
C6Q C5Q P5 . . 113.8(15) ?
C6B C6A C6F . . 120.000000 ?
C6B C6A P6 . . 120.4(8) ?
C6F C6A P6 . . 119.6(8) ?
C6C C6B C6A . . 120.000000 ?
C6B C6C C6D . . 120.000000 ?
C6B C6C C6G . . 121.0(10) ?
C6D C6C C6G . . 118.9(10) ?
C6E C6D C6C . . 120.000000 ?
C6F C6E C6D . . 120.000000 ?
C6F C6E C6H . . 121.8(10) ?
C6D C6E C6H . . 118.2(10) ?
C6E C6F C6A . . 120.000000 ?
F6C C6G F6B . . 105.6(12) ?
F6C C6G F6A . . 104.6(12) ?
F6B C6G F6A . . 104.4(12) ?
F6C C6G C6C . . 115.4(12) ?
F6B C6G C6C . . 112.6(12) ?
F6A C6G C6C . . 113.2(12) ?
F6E C6H F6D . . 105.6(12) ?
F6E C6H F6F . . 105.4(12) ?
F6D C6H F6F . . 105.1(12) ?
F6E C6H C6E . . 112.9(12) ?
F6D C6H C6E . . 112.8(11) ?
F6F C6H C6E . . 114.3(12) ?
C6J C6I C6N . . 120.000000 ?
C6J C6I P6 . . 120.7(8) ?
C6N C6I P6 . . 119.2(8) ?
C6K C6J C6I . . 120.000000 ?
C6J C6K C6L . . 120.000000 ?
C6J C6K C6O . . 116.8(11) ?
C6L C6K C6O . . 122.3(11) ?
C6M C6L C6K . . 120.000000 ?
C6N C6M C6L . . 120.000000 ?
C6N C6M C6P . . 120.8(10) ?
C6L C6M C6P . . 119.2(10) ?
C6M C6N C6I . . 120.000000 ?
F6G C6O F6H . . 107.0(12) ?
F6G C6O F6I . . 102.4(12) ?
F6H C6O F6I . . 105.1(12) ?
F6G C6O C6K . . 114.8(12) ?
F6H C6O C6K . . 112.7(12) ?
F6I C6O C6K . . 113.8(12) ?
F6K C6P F6J . . 106.3(12) ?
F6K C6P F6L . . 104.9(12) ?
F6J C6P F6L . . 104.2(12) ?
F6K C6P C6M . . 113.1(12) ?
F6J C6P C6M . . 114.2(12) ?
F6L C6P C6M . . 113.3(12) ?
C5Q C6Q P6 . . 113.3(14) ?
C7B C7A C7F . . 120.000000 ?
C7B C7A P7 . . 117.5(8) ?
C7F C7A P7 . . 122.5(8) ?
C7A C7B C7C . . 120.000000 ?
C7D C7C C7B . . 120.000000 ?
C7D C7C C7G . . 118.6(9) ?
C7B C7C C7G . . 121.4(9) ?
C7E C7D C7C . . 120.000000 ?
C7F C7E C7D . . 120.000000 ?
C7F C7E C7H . . 120.1(11) ?
C7D C7E C7H . . 119.9(11) ?
C7E C7F C7A . . 120.000000 ?
F7B C7G F7C . . 106.7(11) ?
F7B C7G F7A . . 105.7(11) ?
F7C C7G F7A . . 105.4(11) ?
F7B C7G C7C . . 113.7(10) ?
F7C C7G C7C . . 112.6(11) ?
F7A C7G C7C . . 112.0(11) ?
F7F C7H F7D . . 105.7(13) ?
F7F C7H F7E . . 105.8(13) ?
F7D C7H F7E . . 105.0(13) ?
F7F C7H C7E . . 112.8(12) ?
F7D C7H C7E . . 113.5(12) ?
F7E C7H C7E . . 113.3(12) ?
C7J C7I C7N . . 120.000000 ?
C7J C7I P7 . . 122.1(9) ?
C7N C7I P7 . . 117.9(9) ?
C7K C7J C7I . . 120.000000 ?
C7J C7K C7L . . 120.000000 ?
C7J C7K C7O . . 123.6(11) ?
C7L C7K C7O . . 116.4(11) ?
C7M C7L C7K . . 120.000000 ?
C7N C7M C7L . . 120.000000 ?
C7N C7M C7P . . 116.9(11) ?
C7L C7M C7P . . 123.0(11) ?
C7M C7N C7I . . 120.000000 ?
F7H C7O F7G . . 106.0(13) ?
F7H C7O F7I . . 104.3(12) ?
F7G C7O F7I . . 105.2(13) ?
F7H C7O C7K . . 114.2(13) ?
F7G C7O C7K . . 113.5(12) ?
F7I C7O C7K . . 112.8(13) ?
F7J C7P F7L . . 106.3(12) ?
F7J C7P F7K . . 105.6(12) ?
F7L C7P F7K . . 105.1(12) ?
F7J C7P C7M . . 113.6(12) ?
F7L C7P C7M . . 112.6(12) ?
F7K C7P C7M . . 112.9(12) ?
C8Q C7Q P7 . . 113.1(15) ?
C8B C8A C8F . . 120.000000 ?
C8B C8A P8 . . 120.4(8) ?
C8F C8A P8 . . 119.3(8) ?
C8A C8B C8C . . 120.000000 ?
C8D C8C C8B . . 120.000000 ?
C8D C8C C8G . . 119.0(10) ?
C8B C8C C8G . . 120.9(10) ?
C8C C8D C8E . . 120.000000 ?
C8F C8E C8D . . 120.000000 ?
C8F C8E C8H . . 120.4(10) ?
C8D C8E C8H . . 119.6(10) ?
C8E C8F C8A . . 120.000000 ?
F8B C8G F8C . . 105.7(11) ?
F8B C8G F8A . . 105.5(11) ?
F8C C8G F8A . . 104.2(12) ?
F8B C8G C8C . . 113.3(11) ?
F8C C8G C8C . . 113.9(11) ?
F8A C8G C8C . . 113.3(11) ?
F8E C8H F8D . . 104.9(12) ?
F8E C8H F8F . . 105.6(12) ?
F8D C8H F8F . . 105.6(12) ?
F8E C8H C8E . . 113.5(12) ?
F8D C8H C8E . . 113.8(11) ?
F8F C8H C8E . . 112.7(12) ?
C8J C8I C8N . . 120.000000 ?
C8J C8I P8 . . 116.0(8) ?
C8N C8I P8 . . 123.8(8) ?
C8K C8J C8I . . 120.000000 ?
C8J C8K C8L . . 120.000000 ?
C8J C8K C8O . . 120.7(9) ?
C8L C8K C8O . . 119.3(9) ?
C8M C8L C8K . . 120.000000 ?
C8L C8M C8N . . 120.000000 ?
C8L C8M C8P . . 120.5(10) ?
C8N C8M C8P . . 119.4(10) ?
C8M C8N C8I . . 120.000000 ?
F8H C8O F8I . . 104.4(11) ?
F8H C8O F8G . . 104.8(12) ?
F8I C8O F8G . . 105.3(11) ?
F8H C8O C8K . . 113.7(11) ?
F8I C8O C8K . . 114.4(11) ?
F8G C8O C8K . . 113.2(11) ?
F8J C8P F8L . . 104.7(12) ?
F8J C8P F8K . . 106.5(12) ?
F8L C8P F8K . . 105.6(12) ?
F8J C8P C8M . . 113.4(12) ?
F8L C8P C8M . . 113.3(12) ?
F8K C8P C8M . . 112.6(12) ?
C7Q C8Q P8 . . 114.4(15) ?
C9B C9A C9F . . 120.000000 ?
C9B C9A P9 . . 118.3(7) ?
C9F C9A P9 . . 121.7(7) ?
C9A C9B C9C . . 120.000000 ?
C9D C9C C9B . . 120.000000 ?
C9D C9C C9G . . 117.6(9) ?
C9B C9C C9G . . 122.4(9) ?
C9C C9D C9E . . 120.000000 ?
C9F C9E C9D . . 120.000000 ?
C9F C9E C9H . . 121.2(10) ?
C9D C9E C9H . . 118.8(10) ?
C9E C9F C9A . . 120.000000 ?
F9B C9G F9C . . 105.9(11) ?
F9B C9G F9A . . 105.0(11) ?
F9C C9G F9A . . 105.7(12) ?
F9B C9G C9C . . 112.7(11) ?
F9C C9G C9C . . 113.6(11) ?
F9A C9G C9C . . 113.2(11) ?
F9D C9H F9E . . 106.3(12) ?
F9D C9H F9F . . 104.7(12) ?
F9E C9H F9F . . 105.5(12) ?
F9D C9H C9E . . 113.9(12) ?
F9E C9H C9E . . 112.5(12) ?
F9F C9H C9E . . 113.1(12) ?
C9J C9I C9N . . 120.000000 ?
C9J C9I P9 . . 120.0(10) ?
C9N C9I P9 . . 119.8(10) ?
C9K C9J C9I . . 120.000000 ?
C9J C9K C9L . . 120.000000 ?
C9J C9K C9O . . 120.1(11) ?
C9L C9K C9O . . 119.8(11) ?
C9M C9L C9K . . 120.000000 ?
C9L C9M C9N . . 120.000000 ?
C9L C9M C9P . . 119.7(12) ?
C9N C9M C9P . . 120.3(12) ?
C9M C9N C9I . . 120.000000 ?
F9H C9O F9I . . 105.1(12) ?
F9H C9O F9G . . 105.2(12) ?
F9I C9O F9G . . 104.6(12) ?
F9H C9O C9K . . 114.2(12) ?
F9I C9O C9K . . 113.3(12) ?
F9G C9O C9K . . 113.4(12) ?
F9L C9P F9J . . 105.5(13) ?
F9L C9P F9K . . 104.4(13) ?
F9J C9P F9K . . 105.1(13) ?
F9L C9P C9M . . 113.7(13) ?
F9J C9P C9M . . 112.8(12) ?
F9K C9P C9M . . 114.3(13) ?
C10Q C9Q P9 . . 114.0(13) ?
C10B C10A C10F . . 120.000000 ?
C10B C10A P10 . . 118.2(6) ?
C10F C10A P10 . . 121.1(6) ?
C10C C10B C10A . . 120.000000 ?
C10D C10C C10B . . 120.000000 ?
C10D C10C C10G . . 118.1(8) ?
C10B C10C C10G . . 121.8(8) ?
C10C C10D C10E . . 120.000000 ?
C10F C10E C10D . . 120.000000 ?
C10F C10E C10H . . 122.8(9) ?
C10D C10E C10H . . 116.8(9) ?
C10E C10F C10A . . 120.000000 ?
F10B C10G F10A . . 106.6(11) ?
F10B C10G F10C . . 104.7(10) ?
F10A C10G F10C . . 104.7(10) ?
F10B C10G C10C . . 112.9(10) ?
F10A C10G C10C . . 114.2(10) ?
F10C C10G C10C . . 112.9(11) ?
F10E C10H F10D . . 105.5(11) ?
F10E C10H F10F . . 106.0(12) ?
F10D C10H F10F . . 104.5(11) ?
F10E C10H C10E . . 113.3(11) ?
F10D C10H C10E . . 114.0(11) ?
F10F C10H C10E . . 112.7(11) ?
C10J C10I C10N . . 120.000000 ?
C10J C10I P10 . . 121.8(8) ?
C10N C10I P10 . . 118.1(8) ?
C10I C10J C10K . . 120.000000 ?
C10J C10K C10L . . 120.000000 ?
C10J C10K C10O . . 122.1(10) ?
C10L C10K C10O . . 117.8(10) ?
C10M C10L C10K . . 120.000000 ?
C10L C10M C10N . . 120.000000 ?
C10L C10M C10P . . 120.8(10) ?
C10N C10M C10P . . 119.2(10) ?
C10M C10N C10I . . 120.000000 ?
F10I C10O F10H . . 105.3(12) ?
F10I C10O F10G . . 105.7(12) ?
F10H C10O F10G . . 105.3(12) ?
F10I C10O C10K . . 114.1(12) ?
F10H C10O C10K . . 113.2(12) ?
F10G C10O C10K . . 112.4(12) ?
F10L C10P F10K . . 107.0(13) ?
F10L C10P F10J . . 103.7(12) ?
F10K C10P F10J . . 103.5(12) ?
F10L C10P C10M . . 113.6(12) ?
F10K C10P C10M . . 113.0(12) ?
F10J C10P C10M . . 115.0(12) ?
C9Q C10Q P10 . . 116.0(14) ?
C11B C11A C11F . . 120.000000 ?
C11B C11A P11 . . 117.3(6) ?
C11F C11A P11 . . 122.4(6) ?
C11A C11B C11C . . 120.000000 ?
C11D C11C C11B . . 120.000000 ?
C11D C11C C11G . . 119.8(9) ?
C11B C11C C11G . . 120.1(9) ?
C11C C11D C11E . . 120.000000 ?
C11F C11E C11D . . 120.000000 ?
C11F C11E C11H . . 120.7(9) ?
C11D C11E C11H . . 119.1(9) ?
C11E C11F C11A . . 120.000000 ?
F11C C11G F11A . . 105.5(11) ?
F11C C11G F11B . . 105.1(12) ?
F11A C11G F11B . . 105.6(11) ?
F11C C11G C11C . . 113.2(11) ?
F11A C11G C11C . . 113.5(11) ?
F11B C11G C11C . . 113.1(11) ?
F11E C11H F11D . . 106.1(11) ?
F11E C11H F11F . . 106.6(11) ?
F11D C11H F11F . . 106.2(11) ?
F11E C11H C11E . . 112.9(11) ?
F11D C11H C11E . . 112.2(11) ?
F11F C11H C11E . . 112.4(11) ?
C11J C11I C11N . . 120.000000 ?
C11J C11I P11 . . 118.3(7) ?
C11N C11I P11 . . 121.7(7) ?
C11I C11J C11K . . 120.000000 ?
C11L C11K C11J . . 120.000000 ?
C11L C11K C11O . . 119.9(9) ?
C11J C11K C11O . . 120.0(9) ?
C11K C11L C11M . . 120.000000 ?
C11N C11M C11L . . 120.000000 ?
C11N C11M C11P . . 121.2(9) ?
C11L C11M C11P . . 118.8(9) ?
C11M C11N C11I . . 120.000000 ?
F11G C11O F11I . . 104.9(12) ?
F11G C11O F11H . . 106.8(12) ?
F11I C11O F11H . . 104.7(12) ?
F11G C11O C11K . . 114.3(11) ?
F11I C11O C11K . . 113.2(12) ?
F11H C11O C11K . . 112.2(11) ?
F11L C11P F11J . . 106.1(11) ?
F11L C11P F11K . . 106.4(11) ?
F11J C11P F11K . . 105.3(11) ?
F11L C11P C11M . . 112.5(11) ?
F11J C11P C11M . . 113.3(11) ?
F11K C11P C11M . . 112.6(11) ?
C12Q C11Q P11 . . 112.7(12) ?
C12B C12A C12F . . 120.000000 ?
C12B C12A P12 . . 121.9(6) ?
C12F C12A P12 . . 118.0(6) ?
C12A C12B C12C . . 120.000000 ?
C12D C12C C12B . . 120.000000 ?
C12D C12C C12G . . 121.7(8) ?
C12B C12C C12G . . 118.3(8) ?
C12C C12D C12E . . 120.000000 ?
C12D C12E C12F . . 120.000000 ?
C12D C12E C12H . . 118.1(8) ?
C12F C12E C12H . . 121.9(8) ?
C12E C12F C12A . . 120.000000 ?
F12C C12G F12B . . 106.4(11) ?
F12C C12G F12A . . 104.7(11) ?
F12B C12G F12A . . 104.8(11) ?
F12C C12G C12C . . 112.7(10) ?
F12B C12G C12C . . 113.8(10) ?
F12A C12G C12C . . 113.5(11) ?
F12D C12H F12E . . 106.2(11) ?
F12D C12H F12F . . 105.4(11) ?
F12E C12H F12F . . 105.6(11) ?
F12D C12H C12E . . 113.1(11) ?
F12E C12H C12E . . 112.9(10) ?
F12F C12H C12E . . 113.0(11) ?
C12J C12I C12N . . 120.000000 ?
C12J C12I P12 . . 121.7(6) ?
C12N C12I P12 . . 118.2(6) ?
C12K C12J C12I . . 120.000000 ?
C12L C12K C12J . . 120.000000 ?
C12L C12K C12O . . 117.3(8) ?
C12J C12K C12O . . 122.6(8) ?
C12M C12L C12K . . 120.000000 ?
C12L C12M C12N . . 120.000000 ?
C12L C12M C12P . . 122.3(8) ?
C12N C12M C12P . . 117.6(8) ?
C12M C12N C12I . . 120.000000 ?
F12G C12O F12H . . 105.9(11) ?
F12G C12O F12I . . 105.8(11) ?
F12H C12O F12I . . 104.9(10) ?
F12G C12O C12K . . 113.7(10) ?
F12H C12O C12K . . 113.7(11) ?
F12I C12O C12K . . 112.1(10) ?
F12K C12P F12L . . 106.8(11) ?
F12K C12P F12J . . 104.6(11) ?
F12L C12P F12J . . 103.9(11) ?
F12K C12P C12M . . 113.6(11) ?
F12L C12P C12M . . 113.2(11) ?
F12J C12P C12M . . 113.9(11) ?
C11Q C12Q P12 . . 115.3(13) ?
C20B C20A C20F . . 120.000000 ?
C20B C20A P20 . . 120.5(9) ?
C20F C20A P20 . . 119.2(9) ?
C20A C20B C20C . . 120.000000 ?
C20D C20C C20B . . 120.000000 ?
C20E C20D C20C . . 120.000000 ?
C20D C20E C20F . . 120.000000 ?
C20E C20F C20A . . 120.000000 ?
C20H C20G C20L . . 120.000000 ?
C20H C20G P20 . . 120.3(9) ?
C20L C20G P20 . . 119.6(9) ?
C20I C20H C20G . . 120.000000 ?
C20J C20I C20H . . 120.000000 ?
C20I C20J C20K . . 120.000000 ?
C20L C20K C20J . . 120.000000 ?
C20K C20L C20G . . 120.000000 ?
C20N C20M C20R . . 120.000000 ?
C20N C20M P20 . . 119.5(10) ?
C20R C20M P20 . . 120.3(10) ?
C20M C20N C20O . . 120.000000 ?
C20P C20O C20N . . 120.000000 ?
C20O C20P C20Q . . 120.000000 ?
C20R C20Q C20P . . 120.000000 ?
C20Q C20R C20M . . 120.000000 ?
C20T C20S C20X . . 120.000000 ?
C20T C20S P20 . . 118.0(11) ?
C20X C20S P20 . . 121.9(11) ?
C20S C20T C20U . . 120.000000 ?
C20T C20U C20V . . 120.000000 ?
C20U C20V C20W . . 120.000000 ?
C20X C20W C20V . . 120.000000 ?
C20W C20X C20S . . 120.000000 ?
C30B C30A C30F . . 120.000000 ?
C30B C30A P30 . . 122.3(10) ?
C30F C30A P30 . . 117.6(10) ?
C30A C30B C30C . . 120.000000 ?
C30D C30C C30B . . 120.000000 ?
C30C C30D C30E . . 120.000000 ?
C30D C30E C30F . . 120.000000 ?
C30E C30F C30A . . 120.000000 ?
C30H C30G C30L . . 120.000000 ?
C30H C30G P30 . . 119.9(10) ?
C30L C30G P30 . . 120.0(10) ?
C30G C30H C30I . . 120.000000 ?
C30J C30I C30H . . 120.000000 ?
C30K C30J C30I . . 120.000000 ?
C30L C30K C30J . . 120.000000 ?
C30K C30L C30G . . 120.000000 ?
C30N C30M C30R . . 120.000000 ?
C30N C30M P30 . . 119.5(11) ?
C30R C30M P30 . . 120.4(11) ?
C30M C30N C30O . . 120.000000 ?
C30P C30O C30N . . 120.000000 ?
C30Q C30P C30O . . 120.000000 ?
C30P C30Q C30R . . 120.000000 ?
C30Q C30R C30M . . 120.000000 ?
C30T C30S C30X . . 120.000000 ?
C30T C30S P30 . . 121.8(8) ?
C30X C30S P30 . . 118.2(8) ?
C30U C30T C30S . . 120.000000 ?
C30V C30U C30T . . 120.000000 ?
C30U C30V C30W . . 120.000000 ?
C30X C30W C30V . . 120.000000 ?
C30W C30X C30S . . 120.000000 ?
Cl40 C41 Cl42 . . 104.0(19) ?
Cl43 C44 Cl45 . . 103.(2) ?
Cl46 C47 Cl48 . . 104.(2) ?
Cl51 C50 Cl49 . . 103.(2) ?
Cl54 C53 Cl52 . . 104.(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 Au11 . 2.7340(10) ?
Au1 Au12 . 2.7350(9) ?
Au1 Au13 . 2.7353(11) ?
Au1 Au10 . 2.7368(10) ?
Au1 Au9 . 2.7411(11) ?
Au1 Au8 . 2.7454(9) ?
Au1 Au6 . 2.7496(10) ?
Au1 Au5 . 2.7508(10) ?
Au1 Au2 . 2.7514(10) ?
Au1 Au3 . 2.7517(10) ?
Au1 Au4 . 2.7613(10) ?
Au1 Au7 . 2.7660(10) ?
Au2 P1 . 2.275(5) ?
Au2 Au7 . 2.8400(10) ?
Au2 Au10 . 2.8580(11) ?
Au2 Au13 . 2.8851(10) ?
Au2 Au8 . 2.9183(11) ?
Au2 Au3 . 2.9486(10) ?
Au3 P2 . 2.270(5) ?
Au3 Au11 . 2.8415(10) ?
Au3 Au4 . 2.8654(11) ?
Au3 Au8 . 2.8925(11) ?
Au3 Au13 . 2.9204(10) ?
Au4 P3 . 2.273(5) ?
Au4 Au8 . 2.8580(10) ?
Au4 Au9 . 2.8879(10) ?
Au4 Au11 . 2.8884(11) ?
Au4 Au5 . 2.9588(10) ?
Au5 P4 . 2.269(5) ?
Au5 Au6 . 2.8298(10) ?
Au5 Au12 . 2.8383(11) ?
Au5 Au9 . 2.9009(10) ?
Au5 Au11 . 2.9072(11) ?
Au6 P5 . 2.265(5) ?
Au6 Au9 . 2.8472(10) ?
Au6 Au12 . 2.8868(11) ?
Au6 Au10 . 2.9083(10) ?
Au6 Au7 . 2.9776(11) ?
Au7 P6 . 2.277(5) ?
Au7 Au13 . 2.8429(10) ?
Au7 Au12 . 2.9111(10) ?
Au7 Au10 . 2.9127(11) ?
Au8 I1 . 2.5726(14) ?
Au8 Au10 . 2.8716(10) ?
Au8 Au9 . 2.8788(10) ?
Au9 I2 . 2.5724(16) ?
Au9 Au10 . 2.8763(10) ?
Au10 I3 . 2.5619(15) ?
Au11 I4 . 2.5745(14) ?
Au11 Au13 . 2.8955(10) ?
Au11 Au12 . 2.9103(10) ?
Au12 I5 . 2.5709(15) ?
Au12 Au13 . 2.8797(10) ?
Au13 I6 . 2.5681(17) ?
Au14 Au22 . 2.7315(10) ?
Au14 Au25 . 2.7345(10) ?
Au14 Au23 . 2.7360(10) ?
Au14 Au24 . 2.7370(10) ?
Au14 Au26 . 2.7439(10) ?
Au14 Au20 . 2.7474(10) ?
Au14 Au15 . 2.7495(11) ?
Au14 Au18 . 2.7500(11) ?
Au14 Au16 . 2.7509(10) ?
Au14 Au21 . 2.7542(10) ?
Au14 Au17 . 2.7627(10) ?
Au14 Au19 . 2.7638(10) ?
Au15 P7 . 2.270(6) ?
Au15 Au23 . 2.8303(11) ?
Au15 Au20 . 2.8372(10) ?
Au15 Au26 . 2.8959(11) ?
Au15 Au21 . 2.9171(11) ?
Au15 Au16 . 2.9553(11) ?
Au16 P8 . 2.278(6) ?
Au16 Au24 . 2.8278(12) ?
Au16 Au21 . 2.8671(10) ?
Au16 Au17 . 2.8903(12) ?
Au16 Au26 . 2.9130(10) ?
Au17 P9 . 2.276(6) ?
Au17 Au21 . 2.8406(12) ?
Au17 Au22 . 2.8696(11) ?
Au17 Au24 . 2.9137(10) ?
Au17 Au18 . 2.9688(11) ?
Au18 P10 . 2.276(6) ?
Au18 Au25 . 2.8129(10) ?
Au18 Au19 . 2.8557(10) ?
Au18 Au24 . 2.9061(11) ?
Au18 Au22 . 2.9261(11) ?
Au19 P11 . 2.281(5) ?
Au19 Au22 . 2.8364(11) ?
Au19 Au23 . 2.9163(11) ?
Au19 Au25 . 2.9231(10) ?
Au19 Au20 . 2.9474(11) ?
Au20 P12 . 2.275(5) ?
Au20 Au26 . 2.8636(10) ?
Au20 Au23 . 2.8986(10) ?
Au20 Au25 . 2.9040(11) ?
Au21 I7 . 2.5813(18) ?
Au21 Au23 . 2.8891(11) ?
Au21 Au22 . 2.9066(12) ?
Au22 I8 . 2.5566(16) ?
Au22 Au23 . 2.8690(11) ?
Au23 I9 . 2.5491(16) ?
Au24 I10 . 2.5751(16) ?
Au24 Au26 . 2.8857(11) ?
Au24 Au25 . 2.9060(10) ?
Au25 I11 . 2.5635(16) ?
Au25 Au26 . 2.8766(11) ?
Au26 I12 . 2.5812(15) ?
P1 C1Q . 1.74(2) ?
P1 C1A . 1.810(9) ?
P1 C1I . 1.833(10) ?
P2 C2Q . 1.81(2) ?
P2 C2I . 1.817(11) ?
P2 C2A . 1.830(9) ?
P3 C3A . 1.807(9) ?
P3 C3I . 1.823(9) ?
P3 C3Q . 1.838(18) ?
P4 C4I . 1.802(11) ?
P4 C4Q . 1.821(19) ?
P4 C4A . 1.824(9) ?
P5 C5I . 1.816(10) ?
P5 C5Q . 1.82(2) ?
P5 C5A . 1.835(10) ?
P6 C6A . 1.797(10) ?
P6 C6I . 1.804(11) ?
P6 C6Q . 1.86(2) ?
P7 C7I . 1.785(11) ?
P7 C7A . 1.814(11) ?
P7 C7Q . 1.85(2) ?
P8 C8I . 1.804(10) ?
P8 C8Q . 1.82(3) ?
P8 C8A . 1.841(10) ?
P9 C9I . 1.802(12) ?
P9 C9A . 1.808(10) ?
P9 C9Q . 1.83(2) ?
P10 C10Q . 1.80(2) ?
P10 C10I . 1.804(10) ?
P10 C10A . 1.810(10) ?
P11 C11A . 1.805(9) ?
P11 C11I . 1.808(9) ?
P11 C11Q . 1.808(18) ?
P12 C12I . 1.807(8) ?
P12 C12A . 1.820(9) ?
P12 C12Q . 1.827(19) ?
P20 C20G . 1.767(13) ?
P20 C20S . 1.770(13) ?
P20 C20A . 1.776(12) ?
P20 C20M . 1.796(15) ?
P30 C30M . 1.748(14) ?
P30 C30G . 1.787(13) ?
P30 C30A . 1.792(13) ?
P30 C30S . 1.803(11) ?
F1A C1G . 1.331(12) ?
F1B C1G . 1.314(12) ?
F1C C1G . 1.314(12) ?
F1D C1H . 1.316(12) ?
F1E C1H . 1.323(12) ?
F1F C1H . 1.320(12) ?
F1G C1O . 1.326(13) ?
F1H C1O . 1.327(13) ?
F1I C1O . 1.311(13) ?
F1J C1P . 1.316(12) ?
F1K C1P . 1.325(12) ?
F1L C1P . 1.317(12) ?
F2A C2G . 1.329(12) ?
F2B C2G . 1.316(12) ?
F2C C2G . 1.330(12) ?
F2D C2H . 1.308(12) ?
F2E C2H . 1.314(12) ?
F2F C2H . 1.332(12) ?
F2G C2O . 1.315(13) ?
F2H C2O . 1.325(13) ?
F2I C2O . 1.318(13) ?
F2J C2P . 1.325(13) ?
F2K C2P . 1.316(13) ?
F2L C2P . 1.317(13) ?
F3A C3G . 1.316(12) ?
F3B C3G . 1.326(12) ?
F3C C3G . 1.320(13) ?
F3D C3H . 1.323(12) ?
F3E C3H . 1.313(12) ?
F3F C3H . 1.315(12) ?
F3G C3O . 1.316(12) ?
F3H C3O . 1.320(12) ?
F3I C3O . 1.326(12) ?
F3J C3P . 1.304(13) ?
F3K C3P . 1.323(13) ?
F3L C3P . 1.321(13) ?
F4A C4G . 1.313(12) ?
F4B C4G . 1.321(12) ?
F4C C4G . 1.313(12) ?
F4D C4H . 1.322(12) ?
F4E C4H . 1.319(12) ?
F4F C4H . 1.323(12) ?
F4G C4O . 1.311(13) ?
F4H C4O . 1.312(13) ?
F4I C4O . 1.335(13) ?
F4J C4P . 1.318(13) ?
F4K C4P . 1.318(13) ?
F4L C4P . 1.324(13) ?
F5A C5G . 1.319(12) ?
F5B C5G . 1.320(12) ?
F5C C5G . 1.323(13) ?
F5D C5H . 1.314(13) ?
F5E C5H . 1.328(13) ?
F5F C5H . 1.320(13) ?
F5G C5O . 1.325(13) ?
F5H C5O . 1.310(12) ?
F5I C5O . 1.325(13) ?
F5J C5P . 1.314(12) ?
F5K C5P . 1.319(13) ?
F5L C5P . 1.331(13) ?
F6A C6G . 1.332(13) ?
F6B C6G . 1.329(13) ?
F6C C6G . 1.311(13) ?
F6D C6H . 1.323(13) ?
F6E C6H . 1.314(13) ?
F6F C6H . 1.329(13) ?
F6G C6O . 1.309(13) ?
F6H C6O . 1.310(13) ?
F6I C6O . 1.334(13) ?
F6J C6P . 1.317(13) ?
F6K C6P . 1.316(13) ?
F6L C6P . 1.323(13) ?
F7A C7G . 1.326(12) ?
F7B C7G . 1.319(12) ?
F7C C7G . 1.322(12) ?
F7D C7H . 1.318(13) ?
F7E C7H . 1.319(13) ?
F7F C7H . 1.311(13) ?
F7G C7O . 1.316(13) ?
F7H C7O . 1.309(13) ?
F7I C7O . 1.326(13) ?
F7J C7P . 1.314(13) ?
F7K C7P . 1.326(13) ?
F7L C7P . 1.317(13) ?
F8A C8G . 1.335(13) ?
F8B C8G . 1.318(12) ?
F8C C8G . 1.318(12) ?
F8D C8H . 1.320(13) ?
F8E C8H . 1.318(13) ?
F8F C8H . 1.321(13) ?
F8G C8O . 1.324(12) ?
F8H C8O . 1.314(12) ?
F8I C8O . 1.319(12) ?
F8J C8P . 1.315(13) ?
F8K C8P . 1.321(13) ?
F8L C8P . 1.319(13) ?
F9A C9G . 1.326(13) ?
F9B C9G . 1.316(12) ?
F9C C9G . 1.320(12) ?
F9D C9H . 1.316(13) ?
F9E C9H . 1.318(13) ?
F9F C9H . 1.320(13) ?
F9G C9O . 1.323(13) ?
F9H C9O . 1.318(13) ?
F9I C9O . 1.320(13) ?
F9J C9P . 1.318(13) ?
F9K C9P . 1.318(13) ?
F9L C9P . 1.316(13) ?
F10A C10G . 1.321(12) ?
F10B C10G . 1.321(12) ?
F10C C10G . 1.334(12) ?
F10D C10H . 1.322(13) ?
F10E C10H . 1.316(12) ?
F10F C10H . 1.334(13) ?
F10G C10O . 1.325(13) ?
F10H C10O . 1.320(13) ?
F10I C10O . 1.314(13) ?
F10J C10P . 1.332(13) ?
F10K C10P . 1.319(13) ?
F10L C10P . 1.312(13) ?
F11A C11G . 1.320(12) ?
F11B C11G . 1.322(12) ?
F11C C11G . 1.318(12) ?
F11D C11H . 1.319(12) ?
F11E C11H . 1.316(12) ?
F11F C11H . 1.321(12) ?
F11G C11O . 1.309(12) ?
F11H C11O . 1.327(13) ?
F11I C11O . 1.323(13) ?
F11J C11P . 1.322(12) ?
F11K C11P . 1.323(12) ?
F11L C11P . 1.318(12) ?
F12A C12G . 1.326(12) ?
F12B C12G . 1.320(12) ?
F12C C12G . 1.320(12) ?
F12D C12H . 1.319(12) ?
F12E C12H . 1.320(12) ?
F12F C12H . 1.323(12) ?
F12G C12O . 1.314(12) ?
F12H C12O . 1.326(12) ?
F12I C12O . 1.331(12) ?
F12J C12P . 1.332(12) ?
F12K C12P . 1.317(12) ?
F12L C12P . 1.323(12) ?
C1A C1B . 1.390000 ?
C1A C1F . 1.390000 ?
C1B C1C . 1.390000 ?
C1C C1D . 1.390000 ?
C1C C1G . 1.465(12) ?
C1D C1E . 1.390000 ?
C1E C1F . 1.390000 ?
C1E C1H . 1.473(12) ?
C1I C1J . 1.390000 ?
C1I C1N . 1.390000 ?
C1J C1K . 1.390000 ?
C1K C1L . 1.390000 ?
C1K C1O . 1.471(12) ?
C1L C1M . 1.390000 ?
C1M C1N . 1.390000 ?
C1M C1P . 1.474(12) ?
C1Q C2Q . 1.56(2) ?
C2A C2B . 1.390000 ?
C2A C2F . 1.390000 ?
C2B C2C . 1.390000 ?
C2C C2D . 1.390000 ?
C2C C2G . 1.472(12) ?
C2D C2E . 1.390000 ?
C2E C2F . 1.390000 ?
C2E C2H . 1.467(12) ?
C2I C2J . 1.390000 ?
C2I C2N . 1.390000 ?
C2J C2K . 1.390000 ?
C2K C2L . 1.390000 ?
C2K C2O . 1.462(13) ?
C2L C2M . 1.390000 ?
C2M C2N . 1.390000 ?
C2M C2P . 1.474(13) ?
C3A C3B . 1.390000 ?
C3A C3F . 1.390000 ?
C3B C3C . 1.390000 ?
C3C C3D . 1.390000 ?
C3C C3G . 1.467(12) ?
C3D C3E . 1.390000 ?
C3E C3F . 1.390000 ?
C3E C3H . 1.471(12) ?
C3I C3J . 1.390000 ?
C3I C3N . 1.390000 ?
C3J C3K . 1.390000 ?
C3K C3L . 1.390000 ?
C3K C3O . 1.467(12) ?
C3L C3M . 1.390000 ?
C3M C3N . 1.390000 ?
C3M C3P . 1.469(13) ?
C3Q C4Q . 1.51(3) ?
C4A C4B . 1.390000 ?
C4A C4F . 1.390000 ?
C4B C4C . 1.390000 ?
C4C C4D . 1.390000 ?
C4C C4G . 1.479(12) ?
C4D C4E . 1.390000 ?
C4E C4F . 1.390000 ?
C4E C4H . 1.469(12) ?
C4I C4J . 1.390000 ?
C4I C4N . 1.390000 ?
C4J C4K . 1.390000 ?
C4K C4L . 1.390000 ?
C4K C4O . 1.462(13) ?
C4L C4M . 1.390000 ?
C4M C4N . 1.390000 ?
C4M C4P . 1.469(13) ?
C5A C5B . 1.390000 ?
C5A C5F . 1.390000 ?
C5B C5C . 1.390000 ?
C5C C5D . 1.390000 ?
C5C C5G . 1.470(12) ?
C5D C5E . 1.390000 ?
C5E C5F . 1.390000 ?
C5E C5H . 1.464(13) ?
C5I C5J . 1.390000 ?
C5I C5N . 1.390000 ?
C5J C5K . 1.390000 ?
C5K C5L . 1.390000 ?
C5K C5O . 1.471(12) ?
C5L C5M . 1.390000 ?
C5M C5N . 1.390000 ?
C5M C5P . 1.471(12) ?
C5Q C6Q . 1.55(3) ?
C6A C6B . 1.390000 ?
C6A C6F . 1.390000 ?
C6B C6C . 1.390000 ?
C6C C6D . 1.390000 ?
C6C C6G . 1.465(13) ?
C6D C6E . 1.390000 ?
C6E C6F . 1.390000 ?
C6E C6H . 1.464(12) ?
C6I C6J . 1.390000 ?
C6I C6N . 1.390000 ?
C6J C6K . 1.390000 ?
C6K C6L . 1.390000 ?
C6K C6O . 1.467(13) ?
C6L C6M . 1.390000 ?
C6M C6N . 1.390000 ?
C6M C6P . 1.464(13) ?
C7A C7B . 1.390000 ?
C7A C7F . 1.390000 ?
C7B C7C . 1.390000 ?
C7C C7D . 1.390000 ?
C7C C7G . 1.474(12) ?
C7D C7E . 1.390000 ?
C7E C7F . 1.390000 ?
C7E C7H . 1.473(13) ?
C7I C7J . 1.390000 ?
C7I C7N . 1.390000 ?
C7J C7K . 1.390000 ?
C7K C7L . 1.390000 ?
C7K C7O . 1.471(13) ?
C7L C7M . 1.390000 ?
C7M C7N . 1.390000 ?
C7M C7P . 1.475(13) ?
C7Q C8Q . 1.52(3) ?
C8A C8B . 1.390000 ?
C8A C8F . 1.390000 ?
C8B C8C . 1.390000 ?
C8C C8D . 1.390000 ?
C8C C8G . 1.468(12) ?
C8D C8E . 1.390000 ?
C8E C8F . 1.390000 ?
C8E C8H . 1.471(12) ?
C8I C8J . 1.390000 ?
C8I C8N . 1.390000 ?
C8J C8K . 1.390000 ?
C8K C8L . 1.390000 ?
C8K C8O . 1.470(12) ?
C8L C8M . 1.390000 ?
C8M C8N . 1.390000 ?
C8M C8P . 1.469(13) ?
C9A C9B . 1.390000 ?
C9A C9F . 1.390000 ?
C9B C9C . 1.390000 ?
C9C C9D . 1.390000 ?
C9C C9G . 1.467(12) ?
C9D C9E . 1.390000 ?
C9E C9F . 1.390000 ?
C9E C9H . 1.470(12) ?
C9I C9J . 1.390000 ?
C9I C9N . 1.390000 ?
C9J C9K . 1.390000 ?
C9K C9L . 1.390000 ?
C9K C9O . 1.469(13) ?
C9L C9M . 1.390000 ?
C9M C9N . 1.390000 ?
C9M C9P . 1.475(13) ?
C9Q C10Q . 1.54(3) ?
C10A C10B . 1.390000 ?
C10A C10F . 1.390000 ?
C10B C10C . 1.390000 ?
C10C C10D . 1.390000 ?
C10C C10G . 1.462(12) ?
C10D C10E . 1.390000 ?
C10E C10F . 1.390000 ?
C10E C10H . 1.461(12) ?
C10I C10J . 1.390000 ?
C10I C10N . 1.390000 ?
C10J C10K . 1.390000 ?
C10K C10L . 1.390000 ?
C10K C10O . 1.472(13) ?
C10L C10M . 1.390000 ?
C10M C10N . 1.390000 ?
C10M C10P . 1.468(13) ?
C11A C11B . 1.390000 ?
C11A C11F . 1.390000 ?
C11B C11C . 1.390000 ?
C11C C11D . 1.390000 ?
C11C C11G . 1.469(12) ?
C11D C11E . 1.390000 ?
C11E C11F . 1.390000 ?
C11E C11H . 1.478(12) ?
C11I C11J . 1.390000 ?
C11I C11N . 1.390000 ?
C11J C11K . 1.390000 ?
C11K C11L . 1.390000 ?
C11K C11O . 1.472(12) ?
C11L C11M . 1.390000 ?
C11M C11N . 1.390000 ?
C11M C11P . 1.470(12) ?
C11Q C12Q . 1.57(3) ?
C12A C12B . 1.390000 ?
C12A C12F . 1.390000 ?
C12B C12C . 1.390000 ?
C12C C12D . 1.390000 ?
C12C C12G . 1.470(12) ?
C12D C12E . 1.390000 ?
C12E C12F . 1.390000 ?
C12E C12H . 1.470(12) ?
C12I C12J . 1.390000 ?
C12I C12N . 1.390000 ?
C12J C12K . 1.390000 ?
C12K C12L . 1.390000 ?
C12K C12O . 1.468(12) ?
C12L C12M . 1.390000 ?
C12M C12N . 1.390000 ?
C12M C12P . 1.464(12) ?
C20A C20B . 1.390000 ?
C20A C20F . 1.390000 ?
C20B C20C . 1.390000 ?
C20C C20D . 1.390000 ?
C20D C20E . 1.390000 ?
C20E C20F . 1.390000 ?
C20G C20H . 1.390000 ?
C20G C20L . 1.390000 ?
C20H C20I . 1.390000 ?
C20I C20J . 1.390000 ?
C20J C20K . 1.390000 ?
C20K C20L . 1.390000 ?
C20M C20N . 1.390000 ?
C20M C20R . 1.390000 ?
C20N C20O . 1.390000 ?
C20O C20P . 1.390000 ?
C20P C20Q . 1.390000 ?
C20Q C20R . 1.390000 ?
C20S C20T . 1.390000 ?
C20S C20X . 1.390000 ?
C20T C20U . 1.390000 ?
C20U C20V . 1.390000 ?
C20V C20W . 1.390000 ?
C20W C20X . 1.390000 ?
C30A C30B . 1.390000 ?
C30A C30F . 1.390000 ?
C30B C30C . 1.390000 ?
C30C C30D . 1.390000 ?
C30D C30E . 1.390000 ?
C30E C30F . 1.390000 ?
C30G C30H . 1.390000 ?
C30G C30L . 1.390000 ?
C30H C30I . 1.390000 ?
C30I C30J . 1.390000 ?
C30J C30K . 1.390000 ?
C30K C30L . 1.390000 ?
C30M C30N . 1.390000 ?
C30M C30R . 1.390000 ?
C30N C30O . 1.390000 ?
C30O C30P . 1.390000 ?
C30P C30Q . 1.390000 ?
C30Q C30R . 1.390000 ?
C30S C30T . 1.390000 ?
C30S C30X . 1.390000 ?
C30T C30U . 1.390000 ?
C30U C30V . 1.390000 ?
C30V C30W . 1.390000 ?
C30W C30X . 1.390000 ?
Cl40 C41 . 1.76(2) ?
C41 Cl42 . 1.77(2) ?
Cl43 C44 . 1.77(2) ?
C44 Cl45 . 1.77(2) ?
Cl46 C47 . 1.76(2) ?
C47 Cl48 . 1.77(2) ?
Cl49 C50 . 1.78(2) ?
C50 Cl51 . 1.77(2) ?
Cl52 C53 . 1.77(2) ?
C53 Cl54 . 1.76(2) ?
