#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:37:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180270 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/56/7115677.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_7115677
loop_
_publ_author_name
'Alba Collado'
'Adrian Gomez-Suarez'
'Paul B. Webb'
'Hedi Kruger'
'Michael Buhl'
'David B. Cordes'
'Alexandra M. Z. Slawin'
'Steven P. Nolan'
_publ_section_title
;
 Trapping atmospheric CO2 with gold
;
_journal_name_full               Chem.Commun.
_journal_page_first              11321
_journal_paper_doi               10.1039/C4cc05910G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'2(C82 H108 Au3 N6 O3), 2(B F4), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C164.5 H217 Au6 B2 Cl F8 N12 O6'
_chemical_formula_weight         3849.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.0625(14)
_cell_angle_beta                 91.888(2)
_cell_angle_gamma                117.078(3)
_cell_formula_units_Z            2
_cell_length_a                   18.436(2)
_cell_length_b                   18.589(2)
_cell_length_c                   30.244(3)
_cell_measurement_reflns_used    25465
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.40
_cell_volume                     9048.7(17)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 11.628
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            144400
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.618
_diffrn_reflns_theta_min         1.419
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.936
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3818.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_refine_diff_density_max         6.25
_refine_diff_density_min         -2.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1854
_refine_ls_number_reflns         33347
_refine_ls_number_restraints     1583
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1043
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1678P)²+85.7639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3063
_refine_ls_wR_factor_ref         0.3191
_reflns_number_gt                20219
_reflns_number_total             33347
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4cc05910g2.cif
_cod_data_source_block           3
_cod_database_code               7115677
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1 Au 0.11079(4) 0.32933(4) 0.77197(3) 0.0671(2) Uani 1 1 d . U .
Au10 Au 0.62838(4) 0.80617(5) 0.70939(3) 0.0708(2) Uani 1 1 d . U .
Au13 Au 0.37003(4) 0.83834(4) 0.73580(3) 0.0654(2) Uani 1 1 d . U .
Au16 Au 0.40756(5) 0.73219(6) 0.58568(3) 0.0806(3) Uani 1 1 d . U .
Au31 Au -0.16364(4) 0.30936(4) 0.79364(3) 0.0623(2) Uani 1 1 d . U .
Au61 Au 0.01815(5) 0.29902(6) 0.92654(3) 0.0810(3) Uani 1 1 d . U .
Cl98 Cl 0.2109(14) 0.2663(18) 0.5459(12) 0.215(12) Uani 0.5 1 d . U P
Cl99 Cl 0.2390(15) 0.1469(19) 0.5752(9) 0.194(10) Uani 0.5 1 d . U P
F91 F 0.4491(10) 0.3637(13) 0.6336(7) 0.142(5) Uani 1 1 d . U .
F92 F 0.4896(9) 0.3475(13) 0.6996(6) 0.135(5) Uani 1 1 d . U .
F93 F 0.5585(10) 0.3450(12) 0.6434(5) 0.128(5) Uani 1 1 d . U .
F94 F 0.4201(17) 0.2393(16) 0.6451(8) 0.194(8) Uani 1 1 d . U .
F191 F 0.0173(12) 0.8692(16) 0.8062(7) 0.168(6) Uani 1 1 d . U .
F192 F 0.0837(12) 0.8878(15) 0.8711(7) 0.162(6) Uani 1 1 d . U .
F193 F -0.0494(10) 0.8518(12) 0.8681(5) 0.129(5) Uani 1 1 d . U .
F194 F -0.0078(13) 0.7676(15) 0.8302(8) 0.177(7) Uani 1 1 d . U .
O91 O 0.0096(7) 0.3375(8) 0.7958(4) 0.065(3) Uani 1 1 d . U .
O92 O -0.0838(7) 0.3064(8) 0.8415(4) 0.065(3) Uani 1 1 d . U .
O93 O 0.0413(8) 0.3274(10) 0.8626(5) 0.084(4) Uani 1 1 d . U .
O191 O 0.5314(9) 0.7856(10) 0.6664(5) 0.084(4) Uani 1 1 d . U .
O192 O 0.4694(7) 0.8216(7) 0.7211(4) 0.064(3) Uani 1 1 d . U .
O193 O 0.4095(8) 0.7769(9) 0.6519(4) 0.078(4) Uani 1 1 d . U .
N2 N 0.2798(9) 0.3762(10) 0.7421(6) 0.077(4) Uani 1 1 d . U .
N5 N 0.2080(10) 0.2455(10) 0.7338(6) 0.074(4) Uani 1 1 d . U .
N32 N -0.2822(9) 0.2687(9) 0.7109(5) 0.067(3) Uani 1 1 d . U .
N35 N -0.2768(8) 0.3667(9) 0.7602(5) 0.063(3) Uani 1 1 d . U .
N62 N -0.0293(12) 0.2861(12) 1.0203(7) 0.091(4) Uani 1 1 d . U .
N65 N 0.0367(12) 0.2196(13) 1.0007(6) 0.092(4) Uani 1 1 d . U .
N102 N 0.7586(10) 0.7702(10) 0.7491(7) 0.081(4) Uani 1 1 d . U .
N105 N 0.7602(8) 0.8774(9) 0.7874(6) 0.069(3) Uani 1 1 d . U .
N132 N 0.2674(9) 0.9225(10) 0.7603(6) 0.076(4) Uani 1 1 d . U .
N135 N 0.2034(10) 0.7931(11) 0.7582(7) 0.084(4) Uani 1 1 d . U .
N162 N 0.3424(11) 0.6563(11) 0.4875(6) 0.081(4) Uani 1 1 d . U .
N165 N 0.4731(11) 0.6956(11) 0.5024(6) 0.080(4) Uani 1 1 d . U .
C1 C 0.2005(11) 0.3150(12) 0.7463(7) 0.071(5) Uani 1 1 d . U .
C3 C 0.3264(13) 0.3451(13) 0.7235(9) 0.089(6) Uani 1 1 d . U .
H3 H 0.3775 0.3737 0.7124 0.107 Uiso 1 1 calc R U .
C4 C 0.2830(12) 0.2603(13) 0.7239(8) 0.084(6) Uani 1 1 d . U .
H4 H 0.3031 0.2212 0.7182 0.101 Uiso 1 1 calc R U .
C6 C 0.3023(11) 0.4655(12) 0.7478(8) 0.076(4) Uani 1 1 d . U .
C7 C 0.3257(12) 0.5098(13) 0.7932(8) 0.079(4) Uani 1 1 d . U .
C8 C 0.3506(13) 0.5927(13) 0.7975(9) 0.086(5) Uani 1 1 d . U .
H8 H 0.3628 0.6258 0.8267 0.103 Uiso 1 1 calc R U .
C9 C 0.3584(13) 0.6290(15) 0.7599(9) 0.088(5) Uani 1 1 d . U .
H9 H 0.3795 0.6870 0.7637 0.106 Uiso 1 1 calc R U .
C10 C 0.3374(13) 0.5848(14) 0.7206(9) 0.088(5) Uani 1 1 d . U .
H10 H 0.3443 0.6121 0.6958 0.105 Uiso 1 1 calc R U .
C11 C 0.3038(13) 0.4968(14) 0.7107(9) 0.085(4) Uani 1 1 d . U .
C12 C 0.3245(17) 0.4733(17) 0.8351(9) 0.103(6) Uani 1 1 d . U .
H12 H 0.2946 0.4125 0.8235 0.124 Uiso 1 1 calc R U .
C13 C 0.410(2) 0.489(3) 0.8553(12) 0.152(12) Uani 1 1 d . U .
H13A H 0.4430 0.5479 0.8680 0.182 Uiso 1 1 calc R U .
H13B H 0.4368 0.4722 0.8316 0.182 Uiso 1 1 calc R U .
H13C H 0.4029 0.4572 0.8792 0.182 Uiso 1 1 calc R U .
C14 C 0.2723(17) 0.4885(16) 0.8681(9) 0.101(7) Uani 1 1 d . U .
H14A H 0.2251 0.4878 0.8519 0.121 Uiso 1 1 calc R U .
H14B H 0.3046 0.5423 0.8880 0.121 Uiso 1 1 calc R U .
H14C H 0.2531 0.4453 0.8862 0.121 Uiso 1 1 calc R U .
C15 C 0.2779(16) 0.4458(17) 0.6626(9) 0.104(6) Uani 1 1 d . U .
H15 H 0.2842 0.3956 0.6643 0.124 Uiso 1 1 calc R U .
C16 C 0.338(2) 0.490(3) 0.6309(12) 0.182(16) Uani 1 1 d . U .
H16A H 0.3926 0.5239 0.6477 0.219 Uiso 1 1 calc R U .
H16B H 0.3199 0.5249 0.6178 0.219 Uiso 1 1 calc R U .
H16C H 0.3397 0.4491 0.6067 0.219 Uiso 1 1 calc R U .
C17 C 0.1888(16) 0.4144(17) 0.6473(9) 0.105(7) Uani 1 1 d . U .
H17A H 0.1735 0.3756 0.6185 0.126 Uiso 1 1 calc R U .
H17B H 0.1790 0.4608 0.6435 0.126 Uiso 1 1 calc R U .
H17C H 0.1557 0.3865 0.6699 0.126 Uiso 1 1 calc R U .
C18 C 0.1465(12) 0.1656(13) 0.7403(8) 0.080(4) Uani 1 1 d . U .
C19 C 0.1548(13) 0.1482(13) 0.7835(8) 0.083(4) Uani 1 1 d . U .
C20 C 0.0961(14) 0.0674(14) 0.7879(10) 0.094(5) Uani 1 1 d . U .
H20 H 0.0969 0.0516 0.8162 0.112 Uiso 1 1 calc R U .
C21 C 0.0377(16) 0.0104(16) 0.7528(10) 0.104(6) Uani 1 1 d . U .
H21 H 0.0009 -0.0433 0.7570 0.125 Uiso 1 1 calc R U .
C22 C 0.0340(15) 0.0334(15) 0.7110(10) 0.099(6) Uani 1 1 d . U .
H22 H -0.0053 -0.0045 0.6866 0.119 Uiso 1 1 calc R U .
C23 C 0.0929(12) 0.1185(13) 0.7055(8) 0.080(4) Uani 1 1 d . U .
C24 C 0.2146(14) 0.2075(15) 0.8219(9) 0.091(5) Uani 1 1 d . U .
H24 H 0.2532 0.2581 0.8111 0.109 Uiso 1 1 calc R U .
C25 C 0.2626(17) 0.1679(17) 0.8394(10) 0.107(7) Uani 1 1 d . U .
H25A H 0.2816 0.1438 0.8141 0.129 Uiso 1 1 calc R U .
H25B H 0.2274 0.1246 0.8551 0.129 Uiso 1 1 calc R U .
H25C H 0.3101 0.2096 0.8604 0.129 Uiso 1 1 calc R U .
C26 C 0.1684(17) 0.2316(16) 0.8596(9) 0.101(6) Uani 1 1 d . U .
H26A H 0.1165 0.1833 0.8613 0.121 Uiso 1 1 calc R U .
H26B H 0.1573 0.2754 0.8523 0.121 Uiso 1 1 calc R U .
H26C H 0.2026 0.2510 0.8888 0.121 Uiso 1 1 calc R U .
C27 C 0.0872(17) 0.1383(18) 0.6597(9) 0.105(6) Uani 1 1 d . U .
H27 H 0.1431 0.1771 0.6533 0.125 Uiso 1 1 calc R U .
C28 C 0.047(2) 0.050(2) 0.6201(11) 0.144(11) Uani 1 1 d . U .
H28A H -0.0125 0.0215 0.6189 0.173 Uiso 1 1 calc R U .
H28B H 0.0693 0.0135 0.6280 0.173 Uiso 1 1 calc R U .
H28C H 0.0626 0.0627 0.5905 0.173 Uiso 1 1 calc R U .
C29 C 0.033(2) 0.177(2) 0.6592(10) 0.121(8) Uani 1 1 d . U .
H29A H 0.0590 0.2310 0.6793 0.145 Uiso 1 1 calc R U .
H29B H -0.0194 0.1419 0.6694 0.145 Uiso 1 1 calc R U .
H29C H 0.0227 0.1836 0.6284 0.145 Uiso 1 1 calc R U .
C31 C -0.2449(11) 0.3141(12) 0.7516(7) 0.067(4) Uani 1 1 d . U .
C33 C -0.3336(11) 0.2950(11) 0.6948(7) 0.068(4) Uani 1 1 d . U .
H33 H -0.3653 0.2736 0.6661 0.081 Uiso 1 1 calc R U .
C34 C -0.3330(12) 0.3537(13) 0.7245(7) 0.078(5) Uani 1 1 d . U .
H34 H -0.3645 0.3818 0.7222 0.093 Uiso 1 1 calc R U .
C36 C -0.2621(11) 0.2111(11) 0.6840(6) 0.066(4) Uani 1 1 d . U .
C37 C -0.3165(12) 0.1289(12) 0.6739(7) 0.075(4) Uani 1 1 d . U .
C38 C -0.3001(13) 0.0723(13) 0.6468(7) 0.077(4) Uani 1 1 d . U .
H38 H -0.3385 0.0154 0.6406 0.092 Uiso 1 1 calc R U .
C39 C -0.2264(13) 0.1010(14) 0.6290(7) 0.082(5) Uani 1 1 d . U .
H39 H -0.2143 0.0627 0.6103 0.098 Uiso 1 1 calc R U .
C40 C -0.1709(13) 0.1813(13) 0.6373(7) 0.076(5) Uani 1 1 d . U .
H40 H -0.1219 0.1981 0.6232 0.091 Uiso 1 1 calc R U .
C41 C -0.1829(11) 0.2404(12) 0.6657(7) 0.069(4) Uani 1 1 d . U .
C42 C -0.4033(14) 0.0959(15) 0.6929(9) 0.096(5) Uani 1 1 d . U .
H42 H -0.4027 0.1419 0.7153 0.115 Uiso 1 1 calc R U .
C43 C -0.4705(18) 0.069(2) 0.6576(12) 0.149(11) Uani 1 1 d . U .
H43A H -0.5100 0.0873 0.6687 0.178 Uiso 1 1 calc R U .
H43B H -0.4977 0.0090 0.6489 0.178 Uiso 1 1 calc R U .
H43C H -0.4491 0.0934 0.6313 0.178 Uiso 1 1 calc R U .
C44 C -0.424(2) 0.031(2) 0.7128(13) 0.153(11) Uani 1 1 d . U .
H44A H -0.4161 -0.0116 0.6933 0.183 Uiso 1 1 calc R U .
H44B H -0.4820 0.0087 0.7179 0.183 Uiso 1 1 calc R U .
H44C H -0.3899 0.0480 0.7417 0.183 Uiso 1 1 calc R U .
C45 C -0.1254(11) 0.3347(14) 0.6729(9) 0.092(5) Uani 1 1 d D U .
H45 H -0.1345 0.3614 0.7020 0.110 Uiso 1 1 calc R U .
C46 C -0.1443(16) 0.3699(16) 0.6362(10) 0.112(8) Uani 1 1 d . U .
H46A H -0.1972 0.3298 0.6190 0.134 Uiso 1 1 calc R U .
H46B H -0.1012 0.3828 0.6161 0.134 Uiso 1 1 calc R U .
H46C H -0.1469 0.4203 0.6491 0.134 Uiso 1 1 calc R U .
C47 C -0.0352(12) 0.3436(18) 0.6782(11) 0.116(8) Uani 1 1 d D U .
H47A H 0.0051 0.4021 0.6846 0.140 Uiso 1 1 calc R U .
H47B H -0.0258 0.3163 0.6502 0.140 Uiso 1 1 calc R U .
H47C H -0.0295 0.3179 0.7031 0.140 Uiso 1 1 calc R U .
C48 C -0.2493(12) 0.4341(13) 0.7998(7) 0.077(4) Uani 1 1 d . U .
C49 C -0.2948(14) 0.4258(14) 0.8359(8) 0.091(5) Uani 1 1 d . U .
C50 C -0.2656(17) 0.4919(16) 0.8709(10) 0.112(8) Uani 1 1 d . U .
H50 H -0.2898 0.4860 0.8983 0.135 Uiso 1 1 calc R U .
C51 C -0.2030(15) 0.5655(15) 0.8675(9) 0.102(7) Uani 1 1 d . U .
H51 H -0.1880 0.6111 0.8915 0.122 Uiso 1 1 calc R U .
C52 C -0.1592(16) 0.5771(15) 0.8297(9) 0.096(6) Uani 1 1 d . U .
H52 H -0.1141 0.6290 0.8287 0.116 Uiso 1 1 calc R U .
C53 C -0.1844(13) 0.5088(13) 0.7926(8) 0.084(4) Uani 1 1 d . U .
C54 C -0.3669(16) 0.3462(15) 0.8404(10) 0.104(6) Uani 1 1 d . U .
H54 H -0.3777 0.3047 0.8123 0.124 Uiso 1 1 calc R U .
C55 C -0.4461(18) 0.3571(18) 0.8459(13) 0.136(9) Uani 1 1 d . U .
H55A H -0.4346 0.4022 0.8712 0.163 Uiso 1 1 calc R U .
H55B H -0.4908 0.3060 0.8516 0.163 Uiso 1 1 calc R U .
H55C H -0.4623 0.3700 0.8181 0.163 Uiso 1 1 calc R U .
C56 C -0.355(2) 0.313(2) 0.8783(11) 0.130(9) Uani 1 1 d . U .
H56A H -0.3491 0.3511 0.9063 0.156 Uiso 1 1 calc R U .
H56B H -0.3053 0.3066 0.8766 0.156 Uiso 1 1 calc R U .
H56C H -0.4025 0.2597 0.8778 0.156 Uiso 1 1 calc R U .
C57 C -0.1344(16) 0.5229(16) 0.7544(10) 0.100(5) Uani 1 1 d . U .
H57 H -0.1645 0.4709 0.7314 0.120 Uiso 1 1 calc R U .
C58 C -0.1313(18) 0.5916(16) 0.7294(10) 0.108(7) Uani 1 1 d . U .
H58A H -0.1229 0.5788 0.6979 0.130 Uiso 1 1 calc R U .
H58B H -0.0859 0.6448 0.7442 0.130 Uiso 1 1 calc R U .
H58C H -0.1831 0.5942 0.7306 0.130 Uiso 1 1 calc R U .
C59 C -0.0554(18) 0.530(2) 0.7627(11) 0.127(9) Uani 1 1 d . U .
H59A H -0.0599 0.4811 0.7733 0.153 Uiso 1 1 calc R U .
H59B H -0.0220 0.5792 0.7858 0.153 Uiso 1 1 calc R U .
H59C H -0.0295 0.5347 0.7348 0.153 Uiso 1 1 calc R U .
C61 C 0.0064(14) 0.2680(15) 0.9867(8) 0.088(5) Uani 1 1 d . U .
C63 C -0.0195(17) 0.2478(16) 1.0565(9) 0.101(6) Uani 1 1 d . U .
H63 H -0.0380 0.2531 1.0851 0.121 Uiso 1 1 calc R U .
C64 C 0.0166(15) 0.2072(16) 1.0447(8) 0.093(6) Uani 1 1 d . U .
H64 H 0.0284 0.1742 1.0617 0.112 Uiso 1 1 calc R U .
C66 C -0.0841(16) 0.3261(16) 1.0220(8) 0.093(5) Uani 1 1 d . U .
C67 C -0.1568(18) 0.289(2) 1.0002(10) 0.115(6) Uani 1 1 d . U .
C68 C -0.2117(19) 0.322(2) 1.0045(9) 0.113(7) Uani 1 1 d . U .
H68 H -0.2670 0.2923 0.9908 0.135 Uiso 1 1 calc R U .
C69 C -0.180(2) 0.399(2) 1.0298(12) 0.145(11) Uani 1 1 d . U .
H69 H -0.2122 0.4272 1.0308 0.175 Uiso 1 1 calc R U .
C70 C -0.104(2) 0.439(2) 1.0538(10) 0.119(8) Uani 1 1 d . U .
H70 H -0.0861 0.4918 1.0726 0.143 Uiso 1 1 calc R U .
C71 C -0.0541(18) 0.4055(18) 1.0510(9) 0.106(6) Uani 1 1 d . U .
C72 C -0.1944(19) 0.198(2) 0.9695(12) 0.136(8) Uani 1 1 d . U .
H72 H -0.1477 0.1841 0.9692 0.163 Uiso 1 1 calc R U .
C73 C -0.263(3) 0.130(3) 0.9964(16) 0.208(18) Uani 1 1 d . U .
H73A H -0.2851 0.1576 1.0178 0.250 Uiso 1 1 calc R U .
H73B H -0.2365 0.1047 1.0127 0.250 Uiso 1 1 calc R U .
H73C H -0.3079 0.0864 0.9744 0.250 Uiso 1 1 calc R U .
C74 C -0.208(2) 0.211(3) 0.9187(13) 0.169(12) Uani 1 1 d . U .
H74A H -0.1707 0.2676 0.9164 0.203 Uiso 1 1 calc R U .
H74B H -0.2649 0.1998 0.9119 0.203 Uiso 1 1 calc R U .
H74C H -0.1969 0.1728 0.8972 0.203 Uiso 1 1 calc R U .
C75 C 0.0406(18) 0.4450(17) 1.0724(9) 0.112(6) Uani 1 1 d D U .
H75 H 0.0503 0.3997 1.0804 0.135 Uiso 1 1 calc R U .
C76 C 0.042(3) 0.502(2) 1.1174(10) 0.152(10) Uani 1 1 d D U .
H76A H 0.0123 0.5316 1.1115 0.183 Uiso 1 1 calc R U .
H76B H 0.0994 0.5409 1.1293 0.183 Uiso 1 1 calc R U .
H76C H 0.0167 0.4674 1.1396 0.183 Uiso 1 1 calc R U .
C77 C 0.098(2) 0.483(3) 1.0399(12) 0.152(11) Uani 1 1 d . U .
H77A H 0.0962 0.5335 1.0356 0.182 Uiso 1 1 calc R U .
H77B H 0.0812 0.4443 1.0110 0.182 Uiso 1 1 calc R U .
H77C H 0.1535 0.4963 1.0515 0.182 Uiso 1 1 calc R U .
C78 C 0.0783(16) 0.1814(17) 0.9769(8) 0.093(5) Uani 1 1 d . U .
C79 C 0.0336(17) 0.1037(17) 0.9507(8) 0.098(5) Uani 1 1 d . U .
C80 C 0.0797(18) 0.0602(18) 0.9293(8) 0.102(6) Uani 1 1 d . U .
H80 H 0.0507 0.0087 0.9092 0.122 Uiso 1 1 calc R U .
C81 C 0.1561(19) 0.0918(17) 0.9381(9) 0.105(6) Uani 1 1 d . U .
H81 H 0.1847 0.0625 0.9272 0.126 Uiso 1 1 calc R U .
C82 C 0.2006(18) 0.1752(17) 0.9657(9) 0.104(6) Uani 1 1 d . U .
H82 H 0.2588 0.2001 0.9696 0.124 Uiso 1 1 calc R U .
C83 C 0.1645(17) 0.2203(18) 0.9866(9) 0.103(6) Uani 1 1 d . U .
C84 C -0.0625(18) 0.0655(18) 0.9443(9) 0.108(6) Uani 1 1 d . U .
H84 H -0.0819 0.0982 0.9655 0.130 Uiso 1 1 calc R U .
C85 C -0.1084(19) -0.0326(18) 0.9478(10) 0.126(9) Uani 1 1 d . U .
H85A H -0.0834 -0.0402 0.9746 0.151 Uiso 1 1 calc R U .
H85B H -0.1025 -0.0654 0.9208 0.151 Uiso 1 1 calc R U .
H85C H -0.1668 -0.0506 0.9502 0.151 Uiso 1 1 calc R U .
C86 C -0.0867(19) 0.0652(17) 0.8912(9) 0.125(9) Uani 1 1 d . U .
H86A H -0.0506 0.0519 0.8723 0.150 Uiso 1 1 calc R U .
H86B H -0.0799 0.1197 0.8885 0.150 Uiso 1 1 calc R U .
H86C H -0.1438 0.0238 0.8814 0.150 Uiso 1 1 calc R U .
C87 C 0.2116(18) 0.3045(19) 1.0161(10) 0.117(6) Uani 1 1 d . U .
H87 H 0.1736 0.3230 1.0307 0.140 Uiso 1 1 calc R U .
C88 C 0.268(2) 0.292(2) 1.0534(10) 0.138(9) Uani 1 1 d . U .
H88A H 0.2897 0.2565 1.0388 0.165 Uiso 1 1 calc R U .
H88B H 0.2346 0.2669 1.0766 0.165 Uiso 1 1 calc R U .
H88C H 0.3135 0.3459 1.0674 0.165 Uiso 1 1 calc R U .
C89 C 0.260(2) 0.361(2) 0.9819(12) 0.155(11) Uani 1 1 d . U .
H89A H 0.2499 0.3273 0.9520 0.186 Uiso 1 1 calc R U .
H89B H 0.3184 0.3900 0.9924 0.186 Uiso 1 1 calc R U .
H89C H 0.2399 0.4019 0.9803 0.186 Uiso 1 1 calc R U .
C91 C -0.0090(11) 0.3247(11) 0.8324(7) 0.065(4) Uani 1 1 d . U .
C98 C 0.289(4) 0.252(5) 0.565(2) 0.141(14) Uani 0.5 1 d . U P
H98A H 0.3194 0.2918 0.5930 0.169 Uiso 0.5 1 calc R U P
H98B H 0.3274 0.2575 0.5420 0.169 Uiso 0.5 1 calc R U P
C101 C 0.7200(11) 0.8208(12) 0.7505(8) 0.074(4) Uani 1 1 d . U .
C103 C 0.8149(13) 0.7975(13) 0.7825(8) 0.085(5) Uani 1 1 d . U .
H103 H 0.8498 0.7741 0.7882 0.102 Uiso 1 1 calc R U .
C104 C 0.8169(12) 0.8672(12) 0.8091(8) 0.081(5) Uani 1 1 d . U .
H104 H 0.8511 0.8996 0.8363 0.097 Uiso 1 1 calc R U .
C106 C 0.7391(12) 0.7004(12) 0.7123(8) 0.079(4) Uani 1 1 d . U .
C107 C 0.7906(13) 0.7099(12) 0.6809(9) 0.084(5) Uani 1 1 d . U .
C108 C 0.7730(15) 0.6400(14) 0.6461(10) 0.103(7) Uani 1 1 d . U .
H108 H 0.8102 0.6442 0.6245 0.124 Uiso 1 1 calc R U .
C109 C 0.7023(16) 0.5669(15) 0.6440(10) 0.107(7) Uani 1 1 d . U .
H109 H 0.6860 0.5235 0.6185 0.129 Uiso 1 1 calc R U .
C110 C 0.6540(12) 0.5573(13) 0.6806(9) 0.085(5) Uani 1 1 d . U .
H110 H 0.6114 0.5040 0.6818 0.102 Uiso 1 1 calc R U .
C111 C 0.6673(14) 0.6240(13) 0.7151(9) 0.090(5) Uani 1 1 d . U .
C112 C 0.8689(14) 0.7912(14) 0.6792(10) 0.095(5) Uani 1 1 d . U .
H112 H 0.8718 0.8359 0.7035 0.114 Uiso 1 1 calc R U .
C113 C 0.9438(15) 0.7851(18) 0.6842(11) 0.119(8) Uani 1 1 d . U .
H11A H 0.9824 0.8183 0.6650 0.143 Uiso 1 1 calc R U .
H11B H 0.9318 0.7274 0.6750 0.143 Uiso 1 1 calc R U .
H11C H 0.9683 0.8053 0.7157 0.143 Uiso 1 1 calc R U .
C114 C 0.868(2) 0.818(2) 0.6314(11) 0.138(10) Uani 1 1 d . U .
H11D H 0.8411 0.7682 0.6076 0.166 Uiso 1 1 calc R U .
H11E H 0.9243 0.8515 0.6256 0.166 Uiso 1 1 calc R U .
H11F H 0.8375 0.8494 0.6318 0.166 Uiso 1 1 calc R U .
C115 C 0.6179(14) 0.6152(13) 0.7529(9) 0.092(5) Uani 1 1 d . U .
H115 H 0.6371 0.6717 0.7712 0.111 Uiso 1 1 calc R U .
C116 C 0.637(2) 0.563(2) 0.7845(12) 0.132(9) Uani 1 1 d . U .
H11G H 0.6964 0.5866 0.7921 0.159 Uiso 1 1 calc R U .
H11H H 0.6150 0.5057 0.7685 0.159 Uiso 1 1 calc R U .
H11I H 0.6111 0.5642 0.8122 0.159 Uiso 1 1 calc R U .
C117 C 0.5259(16) 0.5842(19) 0.7313(12) 0.127(9) Uani 1 1 d . U .
H11J H 0.5006 0.5250 0.7188 0.152 Uiso 1 1 calc R U .
H11K H 0.5263 0.6141 0.7073 0.152 Uiso 1 1 calc R U .
H11L H 0.4942 0.5944 0.7547 0.152 Uiso 1 1 calc R U .
C118 C 0.7341(12) 0.9401(12) 0.8018(8) 0.076(4) Uani 1 1 d . U .
C119 C 0.7846(13) 1.0183(13) 0.7936(9) 0.088(5) Uani 1 1 d . U .
C120 C 0.7583(15) 1.0793(15) 0.8113(10) 0.103(7) Uani 1 1 d . U .
H120 H 0.7920 1.1348 0.8088 0.124 Uiso 1 1 calc R U .
C121 C 0.6920(18) 1.0623(18) 0.8303(12) 0.129(10) Uani 1 1 d . U .
H121 H 0.6710 1.1007 0.8354 0.155 Uiso 1 1 calc R U .
C122 C 0.6499(15) 0.9809(15) 0.8437(10) 0.103(6) Uani 1 1 d . U .
H122 H 0.6094 0.9700 0.8638 0.124 Uiso 1 1 calc R U .
C123 C 0.6713(12) 0.9233(13) 0.8262(8) 0.085(5) Uani 1 1 d . U .
C124 C 0.8533(12) 1.0356(13) 0.7664(8) 0.084(5) Uani 1 1 d . U .
H124 H 0.8781 0.9997 0.7725 0.100 Uiso 1 1 calc R U .
C125 C 0.9213(16) 1.1244(14) 0.7776(10) 0.109(7) Uani 1 1 d . U .
H12A H 0.9429 1.1384 0.8096 0.131 Uiso 1 1 calc R U .
H12B H 0.8993 1.1614 0.7715 0.131 Uiso 1 1 calc R U .
H12C H 0.9656 1.1307 0.7590 0.131 Uiso 1 1 calc R U .
C126 C 0.8214(16) 1.0115(18) 0.7134(9) 0.113(7) Uani 1 1 d . U .
H12D H 0.7965 1.0456 0.7062 0.136 Uiso 1 1 calc R U .
H12E H 0.7805 0.9533 0.7056 0.136 Uiso 1 1 calc R U .
H12F H 0.8678 1.0210 0.6960 0.136 Uiso 1 1 calc R U .
C127 C 0.6290(13) 0.8403(15) 0.8392(10) 0.103(6) Uani 1 1 d . U .
H127 H 0.6449 0.8013 0.8207 0.123 Uiso 1 1 calc R U .
C128 C 0.648(2) 0.844(2) 0.8891(12) 0.158(12) Uani 1 1 d . U .
H12G H 0.6196 0.7889 0.8960 0.189 Uiso 1 1 calc R U .
H12H H 0.7077 0.8657 0.8964 0.189 Uiso 1 1 calc R U .
H12I H 0.6306 0.8806 0.9072 0.189 Uiso 1 1 calc R U .
C129 C 0.5292(14) 0.8009(17) 0.8344(11) 0.116(8) Uani 1 1 d . U .
H12J H 0.5065 0.7738 0.8030 0.140 Uiso 1 1 calc R U .
H12K H 0.5140 0.8449 0.8433 0.140 Uiso 1 1 calc R U .
H12L H 0.5070 0.7605 0.8540 0.140 Uiso 1 1 calc R U .
C131 C 0.2752(11) 0.8514(12) 0.7532(7) 0.069(4) Uani 1 1 d . U .
C133 C 0.1874(13) 0.9054(14) 0.7712(9) 0.094(7) Uani 1 1 d . U .
H133 H 0.1651 0.9427 0.7765 0.113 Uiso 1 1 calc R U .
C134 C 0.1510(14) 0.8256(14) 0.7722(10) 0.101(8) Uani 1 1 d . U .
H134 H 0.0981 0.7955 0.7809 0.121 Uiso 1 1 calc R U .
C136 C 0.3288(12) 1.0021(12) 0.7568(8) 0.075(4) Uani 1 1 d . U .
C137 C 0.3254(13) 1.0292(13) 0.7179(8) 0.080(4) Uani 1 1 d . U .
C138 C 0.3883(13) 1.1104(13) 0.7164(9) 0.085(5) Uani 1 1 d . U .
H138 H 0.3914 1.1322 0.6898 0.102 Uiso 1 1 calc R U .
C139 C 0.4429(14) 1.1553(14) 0.7531(9) 0.088(5) Uani 1 1 d . U .
H139 H 0.4788 1.2115 0.7528 0.106 Uiso 1 1 calc R U .
C140 C 0.4502(15) 1.1272(14) 0.7892(9) 0.092(5) Uani 1 1 d . U .
H140 H 0.4946 1.1595 0.8123 0.110 Uiso 1 1 calc R U .
C141 C 0.3901(13) 1.0478(13) 0.7927(8) 0.083(4) Uani 1 1 d . U .
C142 C 0.2630(14) 0.9771(16) 0.6756(9) 0.094(5) Uani 1 1 d . U .
H142 H 0.2160 0.9314 0.6859 0.113 Uiso 1 1 calc R U .
C143 C 0.226(2) 1.027(2) 0.6534(11) 0.144(11) Uani 1 1 d . U .
H14D H 0.2052 1.0537 0.6766 0.173 Uiso 1 1 calc R U .
H14E H 0.2691 1.0696 0.6401 0.173 Uiso 1 1 calc R U .
H14F H 0.1811 0.9897 0.6298 0.173 Uiso 1 1 calc R U .
C144 C 0.2933(16) 0.9388(18) 0.6408(10) 0.115(8) Uani 1 1 d . U .
H14G H 0.3278 0.9191 0.6548 0.139 Uiso 1 1 calc R U .
H14H H 0.3258 0.9791 0.6227 0.139 Uiso 1 1 calc R U .
H14I H 0.2469 0.8922 0.6213 0.139 Uiso 1 1 calc R U .
C145 C 0.3926(18) 1.0156(19) 0.8373(10) 0.108(6) Uani 1 1 d . U .
H145 H 0.3563 0.9547 0.8306 0.130 Uiso 1 1 calc R U .
C146 C 0.359(2) 1.050(3) 0.8714(12) 0.155(12) Uani 1 1 d . U .
H14J H 0.4009 1.1062 0.8851 0.186 Uiso 1 1 calc R U .
H14K H 0.3436 1.0163 0.8947 0.186 Uiso 1 1 calc R U .
H14L H 0.3112 1.0515 0.8579 0.186 Uiso 1 1 calc R U .
C147 C 0.471(2) 1.029(3) 0.8520(13) 0.174(14) Uani 1 1 d . U .
H14M H 0.4670 0.9830 0.8655 0.208 Uiso 1 1 calc R U .
H14N H 0.4986 1.0803 0.8745 0.208 Uiso 1 1 calc R U .
H14O H 0.5029 1.0334 0.8263 0.208 Uiso 1 1 calc R U .
C148 C 0.1786(11) 0.7036(13) 0.7524(8) 0.078(4) Uani 1 1 d . U .
C149 C 0.1569(14) 0.6572(14) 0.7119(9) 0.086(4) Uani 1 1 d . U .
C150 C 0.1358(14) 0.5726(14) 0.7114(9) 0.091(5) Uani 1 1 d . U .
H150 H 0.1147 0.5346 0.6835 0.110 Uiso 1 1 calc R U .
C151 C 0.1443(17) 0.5451(17) 0.7481(10) 0.105(6) Uani 1 1 d . U .
H151 H 0.1361 0.4904 0.7463 0.126 Uiso 1 1 calc R U .
C152 C 0.1650(12) 0.5977(14) 0.7883(9) 0.087(5) Uani 1 1 d . U .
H152 H 0.1635 0.5760 0.8149 0.104 Uiso 1 1 calc R U .
C153 C 0.1887(14) 0.6830(14) 0.7934(9) 0.091(5) Uani 1 1 d . U .
C154 C 0.1496(16) 0.6826(17) 0.6705(9) 0.100(5) Uani 1 1 d . U .
H154 H 0.1668 0.7430 0.6764 0.120 Uiso 1 1 calc R U .
C155 C 0.0522(18) 0.630(2) 0.6482(11) 0.133(9) Uani 1 1 d . U .
H15A H 0.0200 0.6531 0.6646 0.160 Uiso 1 1 calc R U .
H15B H 0.0310 0.5724 0.6503 0.160 Uiso 1 1 calc R U .
H15C H 0.0480 0.6350 0.6164 0.160 Uiso 1 1 calc R U .
C156 C 0.1972(17) 0.664(2) 0.6368(10) 0.119(8) Uani 1 1 d . U .
H15D H 0.1883 0.6075 0.6354 0.143 Uiso 1 1 calc R U .
H15E H 0.2556 0.7025 0.6452 0.143 Uiso 1 1 calc R U .
H15F H 0.1794 0.6695 0.6072 0.143 Uiso 1 1 calc R U .
C157 C 0.2213(19) 0.740(2) 0.8381(10) 0.122(7) Uani 1 1 d . U .
H157 H 0.2348 0.7966 0.8341 0.146 Uiso 1 1 calc R U .
C158 C 0.151(2) 0.711(3) 0.8682(12) 0.161(13) Uani 1 1 d . U .
H15G H 0.1739 0.7306 0.9000 0.193 Uiso 1 1 calc R U .
H15H H 0.1211 0.6503 0.8620 0.193 Uiso 1 1 calc R U .
H15I H 0.1133 0.7325 0.8616 0.193 Uiso 1 1 calc R U .
C159 C 0.294(2) 0.741(2) 0.8565(12) 0.151(11) Uani 1 1 d . U .
H15J H 0.3411 0.7951 0.8579 0.181 Uiso 1 1 calc R U .
H15K H 0.3040 0.6990 0.8372 0.181 Uiso 1 1 calc R U .
H15L H 0.2880 0.7284 0.8869 0.181 Uiso 1 1 calc R U .
C161 C 0.4075(14) 0.6901(13) 0.5210(7) 0.079(5) Uani 1 1 d . U .
C163 C 0.3678(14) 0.6385(13) 0.4478(8) 0.081(5) Uani 1 1 d . U .
H163 H 0.3352 0.6141 0.4193 0.097 Uiso 1 1 calc R U .
C164 C 0.4533(13) 0.6635(12) 0.4570(7) 0.077(4) Uani 1 1 d . U .
H164 H 0.4890 0.6589 0.4360 0.092 Uiso 1 1 calc R U .
C166 C 0.2636(15) 0.6461(16) 0.4933(8) 0.093(5) Uani 1 1 d . U .
C167 C 0.2572(16) 0.7214(17) 0.4954(8) 0.099(5) Uani 1 1 d . U .
C168 C 0.1691(17) 0.7040(19) 0.4932(10) 0.117(8) Uani 1 1 d . U .
H168 H 0.1567 0.7472 0.4896 0.141 Uiso 1 1 calc R U .
C169 C 0.1075(19) 0.631(2) 0.4962(12) 0.131(10) Uani 1 1 d . U .
H169 H 0.0553 0.6272 0.5014 0.157 Uiso 1 1 calc R U .
C170 C 0.1187(18) 0.560(2) 0.4917(13) 0.133(10) Uani 1 1 d . U .
H170 H 0.0729 0.5073 0.4893 0.159 Uiso 1 1 calc R U .
C171 C 0.2007(16) 0.5688(17) 0.4907(10) 0.108(6) Uani 1 1 d . U .
C172 C 0.3186(16) 0.7978(16) 0.4919(9) 0.100(5) Uani 1 1 d . U .
H172 H 0.3707 0.8010 0.5050 0.120 Uiso 1 1 calc R U .
C173 C 0.333(2) 0.818(2) 0.4475(10) 0.128(9) Uani 1 1 d . U .
H17D H 0.2850 0.8196 0.4339 0.154 Uiso 1 1 calc R U .
H17E H 0.3420 0.7755 0.4285 0.154 Uiso 1 1 calc R U .
H17F H 0.3813 0.8714 0.4502 0.154 Uiso 1 1 calc R U .
C174 C 0.3105(18) 0.8733(18) 0.5211(12) 0.134(9) Uani 1 1 d . U .
H17G H 0.3026 0.8644 0.5520 0.161 Uiso 1 1 calc R U .
H17H H 0.2634 0.8768 0.5076 0.161 Uiso 1 1 calc R U .
H17I H 0.3606 0.9247 0.5214 0.161 Uiso 1 1 calc R U .
C175 C 0.2145(18) 0.4972(18) 0.4871(11) 0.120(7) Uani 1 1 d . U .
H175 H 0.2713 0.5169 0.4784 0.144 Uiso 1 1 calc R U .
C176 C 0.171(3) 0.416(2) 0.4622(13) 0.176(13) Uani 1 1 d . U .
H17J H 0.1993 0.3843 0.4686 0.211 Uiso 1 1 calc R U .
H17K H 0.1153 0.3897 0.4710 0.211 Uiso 1 1 calc R U .
H17L H 0.1679 0.4168 0.4300 0.211 Uiso 1 1 calc R U .
C177 C 0.221(4) 0.478(3) 0.5321(14) 0.21(2) Uani 1 1 d . U .
H17M H 0.2505 0.5296 0.5542 0.255 Uiso 1 1 calc R U .
H17N H 0.1657 0.4465 0.5403 0.255 Uiso 1 1 calc R U .
H17O H 0.2506 0.4458 0.5316 0.255 Uiso 1 1 calc R U .
C178 C 0.5555(14) 0.7446(14) 0.5239(8) 0.083(4) Uani 1 1 d . U .
C179 C 0.5881(17) 0.8217(16) 0.5209(10) 0.105(6) Uani 1 1 d . U .
C180 C 0.681(2) 0.874(2) 0.5417(14) 0.153(14) Uani 1 1 d . U .
H180 H 0.7117 0.9296 0.5391 0.183 Uiso 1 1 calc R U .
C181 C 0.711(3) 0.839(2) 0.5613(18) 0.20(2) Uani 1 1 d . U .
H181 H 0.7660 0.8721 0.5753 0.241 Uiso 1 1 calc R U .
C182 C 0.6721(18) 0.755(2) 0.5650(12) 0.135(11) Uani 1 1 d . U .
H182 H 0.7008 0.7315 0.5790 0.162 Uiso 1 1 calc R U .
C183 C 0.5913(16) 0.7089(15) 0.5475(9) 0.100(6) Uani 1 1 d . U .
C184 C 0.5551(17) 0.8674(16) 0.4944(10) 0.105(6) Uani 1 1 d . U .
H184 H 0.4966 0.8280 0.4828 0.127 Uiso 1 1 calc R U .
C185 C 0.590(2) 0.8982(19) 0.4608(11) 0.130(9) Uani 1 1 d . U .
H18J H 0.6011 0.8580 0.4413 0.156 Uiso 1 1 calc R U .
H18K H 0.6414 0.9483 0.4720 0.156 Uiso 1 1 calc R U .
H18L H 0.5533 0.9117 0.4435 0.156 Uiso 1 1 calc R U .
C186 C 0.554(2) 0.9360(17) 0.5322(10) 0.126(9) Uani 1 1 d . U .
H18A H 0.5430 0.9744 0.5182 0.151 Uiso 1 1 calc R U .
H18B H 0.6080 0.9661 0.5506 0.151 Uiso 1 1 calc R U .
H18C H 0.5117 0.9102 0.5514 0.151 Uiso 1 1 calc R U .
C187 C 0.5468(17) 0.6168(16) 0.5506(11) 0.110(6) Uani 1 1 d . U .
H187 H 0.4916 0.5882 0.5324 0.132 Uiso 1 1 calc R U .
C188 C 0.5988(16) 0.5744(15) 0.5357(10) 0.109(7) Uani 1 1 d . U .
H18D H 0.6569 0.6154 0.5402 0.131 Uiso 1 1 calc R U .
H18E H 0.5825 0.5487 0.5037 0.131 Uiso 1 1 calc R U .
H18F H 0.5903 0.5322 0.5535 0.131 Uiso 1 1 calc R U .
C189 C 0.5389(17) 0.6131(17) 0.6008(10) 0.114(7) Uani 1 1 d . U .
H18G H 0.5778 0.5963 0.6126 0.137 Uiso 1 1 calc R U .
H18H H 0.4829 0.5731 0.6041 0.137 Uiso 1 1 calc R U .
H18I H 0.5509 0.6676 0.6177 0.137 Uiso 1 1 calc R U .
C191 C 0.4714(11) 0.7980(11) 0.6807(7) 0.066(4) Uani 1 1 d . U .
B91 B 0.490(3) 0.332(3) 0.6579(15) 0.123(6) Uani 1 1 d . U .
B191 B 0.016(3) 0.861(3) 0.8480(17) 0.136(7) Uani 1 1 d . U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O91 Au1 C1 175.9(6) yes
O191 Au10 C101 177.5(8) yes
O192 Au13 C131 176.4(8) yes
O193 Au16 C161 179.1(6) yes
O92 Au31 C31 175.4(7) yes
O93 Au61 C61 173.3(10) yes
Au1 O91 C91 121.4(15) yes
Au31 O92 C91 118.5(13) yes
Au61 O93 C91 127.3(13) yes
Au10 O191 C191 121.4(13) yes
Au13 O192 C191 115.8(14) yes
Au16 O193 C191 121.5(15) yes
C1 N2 C3 112.9(17) yes
C1 N2 C6 123.0(19) yes
C3 N2 C6 122.6(16) yes
C1 N5 C4 113.4(16) yes
C1 N5 C18 122.2(19) yes
C4 N5 C18 123(2) yes
C31 N32 C33 109.5(18) yes
C31 N32 C36 126.5(19) yes
C33 N32 C36 123.1(16) yes
C31 N35 C34 110.4(16) yes
C31 N35 C48 124.5(17) yes
C34 N35 C48 125(2) yes
C61 N62 C63 108(3) yes
C61 N62 C66 130(2) yes
C63 N62 C66 122(2) yes
C61 N65 C64 110(2) yes
C61 N65 C78 129(2) yes
C64 N65 C78 121(3) yes
C101 N102 C103 110.3(19) yes
C101 N102 C106 123.2(19) yes
C103 N102 C106 126(2) yes
C101 N105 C104 115(2) yes
C101 N105 C118 118.3(19) yes
C104 N105 C118 126.5(17) yes
C131 N132 C133 110.4(16) yes
C131 N132 C136 126.0(19) yes
C133 N132 C136 124(2) yes
C131 N135 C134 111.0(19) yes
C131 N135 C148 127(2) yes
C134 N135 C148 122.4(16) yes
C161 N162 C163 109(2) yes
C161 N162 C166 125(2) yes
C163 N162 C166 125.4(19) yes
C161 N165 C164 110.4(18) yes
C161 N165 C178 124.4(18) yes
C164 N165 C178 123.7(19) yes
Au1 C1 N2 128.4(16) yes
Au1 C1 N5 129.9(13) yes
N2 C1 N5 101.1(18) yes
N2 C3 C4 104.5(19) yes
N5 C4 C3 106(2) yes
N2 C6 C7 115(2) yes
N2 C6 C11 118.2(19) yes
C7 C6 C11 127(2) yes
C6 C7 C8 114(2) yes
C6 C7 C12 126(2) yes
C8 C7 C12 120(2) yes
C7 C8 C9 121(2) yes
C8 C9 C10 120(2) yes
C9 C10 C11 125(3) yes
C6 C11 C10 112(2) yes
C6 C11 C15 124(2) yes
C10 C11 C15 123(2) yes
C7 C12 C13 114(2) yes
C7 C12 C14 113(3) yes
C13 C12 C14 116(2) yes
C11 C15 C16 111(2) yes
C11 C15 C17 113(2) yes
C16 C15 C17 116(3) yes
N5 C18 C19 114.9(16) yes
N5 C18 C23 116(2) yes
C19 C18 C23 129(2) yes
C18 C19 C20 113.3(19) yes
C18 C19 C24 125(2) yes
C20 C19 C24 122(2) yes
C19 C20 C21 124(3) yes
C20 C21 C22 119(2) yes
C21 C22 C23 119(2) yes
C18 C23 C22 116(2) yes
C18 C23 C27 127(2) yes
C22 C23 C27 116.3(19) yes
C19 C24 C25 108(2) yes
C19 C24 C26 110(2) yes
C25 C24 C26 111(2) yes
C23 C27 C28 109(2) yes
C23 C27 C29 109(3) yes
C28 C27 C29 110(2) yes
Au31 C31 N32 130.9(18) yes
Au31 C31 N35 124.5(13) yes
N32 C31 N35 104.6(18) yes
N32 C33 C34 109.9(19) yes
N35 C34 C33 106(2) yes
N32 C36 C37 121.0(18) yes
N32 C36 C41 119.9(15) yes
C37 C36 C41 119(2) yes
C36 C37 C38 122(2) yes
C36 C37 C42 120(2) yes
C38 C37 C42 117.7(17) yes
C37 C38 C39 117.9(18) yes
C38 C39 C40 122(2) yes
C39 C40 C41 122(2) yes
C36 C41 C40 116.2(16) yes
C36 C41 C45 119(2) yes
C40 C41 C45 124.4(18) yes
C37 C42 C43 112(2) yes
C37 C42 C44 116(3) yes
C43 C42 C44 104(3) yes
C41 C45 C46 110.9(17) yes
C41 C45 C47 104(2) yes
C46 C45 C47 116(2) yes
N35 C48 C49 120.4(16) yes
N35 C48 C53 113.1(19) yes
C49 C48 C53 125(2) yes
C48 C49 C50 117(2) yes
C48 C49 C54 123(2) yes
C50 C49 C54 120(2) yes
C49 C50 C51 121(3) yes
C50 C51 C52 123(2) yes
C51 C52 C53 118(2) yes
C48 C53 C52 115(2) yes
C48 C53 C57 128(2) yes
C52 C53 C57 116.6(18) yes
C49 C54 C55 111(3) yes
C49 C54 C56 114(2) yes
C55 C54 C56 107(3) yes
C53 C57 C58 116(3) yes
C53 C57 C59 116(3) yes
C58 C57 C59 111(2) yes
Au61 C61 N62 131(2) yes
Au61 C61 N65 123.5(19) yes
N62 C61 N65 106(2) yes
N62 C63 C64 110(2) yes
N65 C64 C63 106(3) yes
N62 C66 C67 121(3) yes
N62 C66 C71 117(2) yes
C67 C66 C71 122(3) yes
C66 C67 C68 122(3) yes
C66 C67 C72 123(4) yes
C68 C67 C72 115(2) yes
C67 C68 C69 115(3) yes
C68 C69 C70 124(5) yes
C69 C70 C71 120(3) yes
C66 C71 C70 117(3) yes
C66 C71 C75 114(3) yes
C70 C71 C75 128(3) yes
C67 C72 C73 109(3) yes
C67 C72 C74 104(3) yes
C73 C72 C74 127(3) yes
C71 C75 C76 102(3) yes
C71 C75 C77 112(3) yes
C76 C75 C77 119(2) yes
N65 C78 C79 119(2) yes
N65 C78 C83 117(2) yes
C79 C78 C83 123(3) yes
C78 C79 C80 118(3) yes
C78 C79 C84 118(3) yes
C80 C79 C84 123(2) yes
C79 C80 C81 120(3) yes
C80 C81 C82 119(4) yes
C81 C82 C83 125(3) yes
C78 C83 C82 114(2) yes
C78 C83 C87 122(3) yes
C82 C83 C87 124(3) yes
C79 C84 C85 112(3) yes
C79 C84 C86 105(2) yes
C85 C84 C86 104.1(19) yes
C83 C87 C88 104(3) yes
C83 C87 C89 104(2) yes
C88 C87 C89 116(3) yes
O91 C91 O92 119.7(19) yes
O91 C91 O93 121.7(18) yes
O92 C91 O93 118.5(19) yes
Cl98 C98 Cl99 104(3) yes
Au10 C101 N102 127.7(14) yes
Au10 C101 N105 130.4(19) yes
N102 C101 N105 101.9(18) yes
N102 C103 C104 109(2) yes
N105 C104 C103 103.6(19) yes
N102 C106 C107 118.5(16) yes
N102 C106 C111 116(2) yes
C107 C106 C111 125(2) yes
C106 C107 C108 118.1(18) yes
C106 C107 C112 125(2) yes
C108 C107 C112 117(2) yes
C107 C108 C109 120(3) yes
C108 C109 C110 119(2) yes
C109 C110 C111 122.3(18) yes
C106 C111 C110 114(2) yes
C106 C111 C115 123(2) yes
C110 C111 C115 123.0(18) yes
C107 C112 C113 114(2) yes
C107 C112 C114 111(2) yes
C113 C112 C114 105(3) yes
C111 C115 C116 109(3) yes
C111 C115 C117 106(2) yes
C116 C115 C117 120(2) yes
N105 C118 C119 116(2) yes
N105 C118 C123 119.9(19) yes
C119 C118 C123 124(2) yes
C118 C119 C120 113(2) yes
C118 C119 C124 123(2) yes
C120 C119 C124 124(2) yes
C119 C120 C121 124(2) yes
C120 C121 C122 118(3) yes
C121 C122 C123 117(3) yes
C118 C123 C122 122(2) yes
C118 C123 C127 119(2) yes
C122 C123 C127 118(2) yes
C119 C124 C125 114(2) yes
C119 C124 C126 111.1(19) yes
C125 C124 C126 109(2) yes
C123 C127 C128 113(2) yes
C123 C127 C129 114(3) yes
C128 C127 C129 101(2) yes
Au13 C131 N132 127.9(13) yes
Au13 C131 N135 126.9(18) yes
N132 C131 N135 105(2) yes
N132 C133 C134 104(2) yes
N135 C134 C133 109(2) yes
N132 C136 C137 118.1(17) yes
N132 C136 C141 119(2) yes
C137 C136 C141 123.4(18) yes
C136 C137 C138 115.7(19) yes
C136 C137 C142 124.8(18) yes
C138 C137 C142 119(2) yes
C137 C138 C139 119(2) yes
C138 C139 C140 125(2) yes
C139 C140 C141 118(2) yes
C136 C141 C140 118(2) yes
C136 C141 C145 122.5(19) yes
C140 C141 C145 119(2) yes
C137 C142 C143 113(2) yes
C137 C142 C144 115(2) yes
C143 C142 C144 109(3) yes
C141 C145 C146 111(3) yes
C141 C145 C147 112(3) yes
C146 C145 C147 112(3) yes
N135 C148 C149 120(2) yes
N135 C148 C153 110.7(19) yes
C149 C148 C153 129(2) yes
C148 C149 C150 114(3) yes
C148 C149 C154 126(3) yes
C150 C149 C154 119(2) yes
C149 C150 C151 123(2) yes
C150 C151 C152 118(3) yes
C151 C152 C153 124(3) yes
C148 C153 C152 111(2) yes
C148 C153 C157 127(3) yes
C152 C153 C157 122(3) yes
C149 C154 C155 108(2) yes
C149 C154 C156 113(3) yes
C155 C154 C156 106(2) yes
C153 C157 C158 106(2) yes
C153 C157 C159 111(3) yes
C158 C157 C159 113(3) yes
Au16 C161 N162 127.1(19) yes
Au16 C161 N165 124.6(15) yes
N162 C161 N165 108.2(18) yes
N162 C163 C164 106.5(18) yes
N165 C164 C163 106(2) yes
N162 C166 C167 113(2) yes
N162 C166 C171 119(3) yes
C167 C166 C171 127(3) yes
C166 C167 C168 111(2) yes
C166 C167 C172 127(3) yes
C168 C167 C172 121(3) yes
C167 C168 C169 123(4) yes
C168 C169 C170 121(3) yes
C169 C170 C171 119(3) yes
C166 C171 C170 117(3) yes
C166 C171 C175 122(3) yes
C170 C171 C175 121(2) yes
C167 C172 C173 119(2) yes
C167 C172 C174 114(3) yes
C173 C172 C174 105(3) yes
C171 C175 C176 133(4) yes
C171 C175 C177 110(3) yes
C176 C175 C177 99(3) yes
N165 C178 C179 115(3) yes
N165 C178 C183 119(2) yes
C179 C178 C183 126(2) yes
C178 C179 C180 114(3) yes
C178 C179 C184 130(2) yes
C180 C179 C184 115(2) yes
C179 C180 C181 118(3) yes
C180 C181 C182 126(4) yes
C181 C182 C183 117(4) yes
C178 C183 C182 118(3) yes
C178 C183 C187 123(2) yes
C182 C183 C187 119(3) yes
C179 C184 C185 121(3) yes
C179 C184 C186 103(2) yes
C185 C184 C186 111(3) yes
C183 C187 C188 111(2) yes
C183 C187 C189 107(2) yes
C188 C187 C189 106(3) yes
O191 C191 O192 122.4(19) yes
O191 C191 O193 117.2(18) yes
O192 C191 O193 120(2) yes
F91 B91 F92 113(4) yes
F91 B91 F93 111(4) yes
F91 B91 F94 96(3) yes
F92 B91 F93 117(3) yes
F92 B91 F94 102(3) yes
F93 B91 F94 115(4) yes
F191 B191 F192 117(4) yes
F191 B191 F193 119(5) yes
F191 B191 F194 87(3) yes
F192 B191 F193 120(4) yes
F192 B191 F194 103(5) yes
F193 B191 F194 100(3) yes
N2 C3 H3 127.770 no
C4 C3 H3 127.778 no
N5 C4 H4 126.751 no
C3 C4 H4 126.760 no
C7 C8 H8 119.254 no
C9 C8 H8 119.298 no
C8 C9 H9 119.943 no
C10 C9 H9 119.956 no
C9 C10 H10 117.459 no
C11 C10 H10 117.485 no
C7 C12 H12 103.981 no
C13 C12 H12 103.977 no
C14 C12 H12 103.988 no
C12 C13 H13A 109.464 no
C12 C13 H13B 109.472 no
C12 C13 H13C 109.476 no
H13A C13 H13B 109.470 no
H13A C13 H13C 109.463 no
H13B C13 H13C 109.482 no
C12 C14 H14A 109.476 no
C12 C14 H14B 109.472 no
C12 C14 H14C 109.479 no
H14A C14 H14B 109.466 no
H14A C14 H14C 109.470 no
H14B C14 H14C 109.465 no
C11 C15 H15 105.348 no
C16 C15 H15 105.377 no
C17 C15 H15 105.369 no
C15 C16 H16A 109.462 no
C15 C16 H16B 109.470 no
C15 C16 H16C 109.470 no
H16A C16 H16B 109.470 no
H16A C16 H16C 109.476 no
H16B C16 H16C 109.479 no
C15 C17 H17A 109.456 no
C15 C17 H17B 109.472 no
C15 C17 H17C 109.481 no
H17A C17 H17B 109.461 no
H17A C17 H17C 109.480 no
H17B C17 H17C 109.477 no
C19 C20 H20 118.223 no
C21 C20 H20 118.238 no
C20 C21 H21 120.478 no
C22 C21 H21 120.483 no
C21 C22 H22 120.490 no
C23 C22 H22 120.467 no
C19 C24 H24 109.143 no
C25 C24 H24 109.136 no
C26 C24 H24 109.147 no
C24 C25 H25A 109.475 no
C24 C25 H25B 109.478 no
C24 C25 H25C 109.482 no
H25A C25 H25B 109.464 no
H25A C25 H25C 109.470 no
H25B C25 H25C 109.459 no
C24 C26 H26A 109.469 no
C24 C26 H26B 109.457 no
C24 C26 H26C 109.484 no
H26A C26 H26B 109.468 no
H26A C26 H26C 109.473 no
H26B C26 H26C 109.477 no
C23 C27 H27 109.729 no
C28 C27 H27 109.748 no
C29 C27 H27 109.721 no
C27 C28 H28A 109.474 no
C27 C28 H28B 109.475 no
C27 C28 H28C 109.460 no
H28A C28 H28B 109.484 no
H28A C28 H28C 109.469 no
H28B C28 H28C 109.465 no
C27 C29 H29A 109.482 no
C27 C29 H29B 109.464 no
C27 C29 H29C 109.468 no
H29A C29 H29B 109.472 no
H29A C29 H29C 109.474 no
H29B C29 H29C 109.468 no
N32 C33 H33 125.043 no
C34 C33 H33 125.044 no
N35 C34 H34 127.222 no
C33 C34 H34 127.213 no
C37 C38 H38 121.046 no
C39 C38 H38 121.045 no
C38 C39 H39 118.815 no
C40 C39 H39 118.821 no
C39 C40 H40 118.990 no
C41 C40 H40 118.980 no
C37 C42 H42 108.145 no
C43 C42 H42 108.150 no
C44 C42 H42 108.146 no
C42 C43 H43A 109.474 no
C42 C43 H43B 109.473 no
C42 C43 H43C 109.469 no
H43A C43 H43B 109.461 no
H43A C43 H43C 109.467 no
H43B C43 H43C 109.483 no
C42 C44 H44A 109.477 no
C42 C44 H44B 109.471 no
C42 C44 H44C 109.468 no
H44A C44 H44B 109.473 no
H44A C44 H44C 109.475 no
H44B C44 H44C 109.463 no
C41 C45 H45 108.335 no
C46 C45 H45 108.348 no
C47 C45 H45 108.343 no
C45 C46 H46A 109.467 no
C45 C46 H46B 109.481 no
C45 C46 H46C 109.474 no
H46A C46 H46B 109.460 no
H46A C46 H46C 109.465 no
H46B C46 H46C 109.481 no
C45 C47 H47A 109.479 no
C45 C47 H47B 109.467 no
C45 C47 H47C 109.470 no
H47A C47 H47B 109.475 no
H47A C47 H47C 109.465 no
H47B C47 H47C 109.472 no
C49 C50 H50 119.285 no
C51 C50 H50 119.284 no
C50 C51 H51 118.694 no
C52 C51 H51 118.688 no
C51 C52 H52 120.768 no
C53 C52 H52 120.741 no
C49 C54 H54 108.289 no
C55 C54 H54 108.285 no
C56 C54 H54 108.294 no
C54 C55 H55A 109.477 no
C54 C55 H55B 109.475 no
C54 C55 H55C 109.477 no
H55A C55 H55B 109.472 no
H55A C55 H55C 109.466 no
H55B C55 H55C 109.460 no
C54 C56 H56A 109.478 no
C54 C56 H56B 109.475 no
C54 C56 H56C 109.473 no
H56A C56 H56B 109.467 no
H56A C56 H56C 109.463 no
H56B C56 H56C 109.472 no
C53 C57 H57 104.171 no
C58 C57 H57 104.157 no
C59 C57 H57 104.160 no
C57 C58 H58A 109.479 no
C57 C58 H58B 109.465 no
C57 C58 H58C 109.467 no
H58A C58 H58B 109.477 no
H58A C58 H58C 109.473 no
H58B C58 H58C 109.466 no
C57 C59 H59A 109.473 no
C57 C59 H59B 109.467 no
C57 C59 H59C 109.477 no
H59A C59 H59B 109.461 no
H59A C59 H59C 109.475 no
H59B C59 H59C 109.475 no
N62 C63 H63 124.922 no
C64 C63 H63 124.902 no
N65 C64 H64 126.852 no
C63 C64 H64 126.865 no
C67 C68 H68 122.521 no
C69 C68 H68 122.507 no
C68 C69 H69 118.213 no
C70 C69 H69 118.219 no
C69 C70 H70 119.870 no
C71 C70 H70 119.863 no
C67 C72 H72 104.603 no
C73 C72 H72 104.607 no
C74 C72 H72 104.610 no
C72 C73 H73A 109.481 no
C72 C73 H73B 109.469 no
C72 C73 H73C 109.488 no
H73A C73 H73B 109.460 no
H73A C73 H73C 109.469 no
H73B C73 H73C 109.461 no
C72 C74 H74A 109.470 no
C72 C74 H74B 109.473 no
C72 C74 H74C 109.450 no
H74A C74 H74B 109.492 no
H74A C74 H74C 109.467 no
H74B C74 H74C 109.475 no
C71 C75 H75 108.064 no
C76 C75 H75 108.060 no
C77 C75 H75 108.076 no
C75 C76 H76A 109.461 no
C75 C76 H76B 109.454 no
C75 C76 H76C 109.463 no
H76A C76 H76B 109.475 no
H76A C76 H76C 109.483 no
H76B C76 H76C 109.491 no
C75 C77 H77A 109.488 no
C75 C77 H77B 109.473 no
C75 C77 H77C 109.482 no
H77A C77 H77B 109.454 no
H77A C77 H77C 109.470 no
H77B C77 H77C 109.460 no
C79 C80 H80 119.894 no
C81 C80 H80 119.880 no
C80 C81 H81 120.610 no
C82 C81 H81 120.613 no
C81 C82 H82 117.348 no
C83 C82 H82 117.369 no
C79 C84 H84 111.573 no
C85 C84 H84 111.565 no
C86 C84 H84 111.578 no
C84 C85 H85A 109.466 no
C84 C85 H85B 109.465 no
C84 C85 H85C 109.473 no
H85A C85 H85B 109.487 no
H85A C85 H85C 109.465 no
H85B C85 H85C 109.471 no
C84 C86 H86A 109.472 no
C84 C86 H86B 109.463 no
C84 C86 H86C 109.470 no
H86A C86 H86B 109.472 no
H86A C86 H86C 109.483 no
H86B C86 H86C 109.468 no
C83 C87 H87 110.925 no
C88 C87 H87 110.923 no
C89 C87 H87 110.931 no
C87 C88 H88A 109.460 no
C87 C88 H88B 109.465 no
C87 C88 H88C 109.472 no
H88A C88 H88B 109.482 no
H88A C88 H88C 109.467 no
H88B C88 H88C 109.482 no
C87 C89 H89A 109.464 no
C87 C89 H89B 109.480 no
C87 C89 H89C 109.469 no
H89A C89 H89B 109.464 no
H89A C89 H89C 109.469 no
H89B C89 H89C 109.482 no
Cl98 C98 H98A 110.971 no
Cl98 C98 H98B 110.971 no
Cl99 C98 H98A 110.992 no
Cl99 C98 H98B 110.987 no
H98A C98 H98B 108.994 no
N102 C103 H103 125.416 no
C104 C103 H103 125.419 no
N105 C104 H104 128.191 no
C103 C104 H104 128.188 no
C107 C108 H108 119.842 no
C109 C108 H108 119.834 no
C108 C109 H109 120.463 no
C110 C109 H109 120.468 no
C109 C110 H110 118.837 no
C111 C110 H110 118.824 no
C107 C112 H112 109.142 no
C113 C112 H112 109.134 no
C114 C112 H112 109.134 no
C112 C113 H11A 109.477 no
C112 C113 H11B 109.471 no
C112 C113 H11C 109.468 no
H11A C113 H11B 109.471 no
H11A C113 H11C 109.467 no
H11B C113 H11C 109.474 no
C112 C114 H11D 109.484 no
C112 C114 H11E 109.466 no
C112 C114 H11F 109.473 no
H11D C114 H11E 109.484 no
H11D C114 H11F 109.460 no
H11E C114 H11F 109.462 no
C111 C115 H115 107.040 no
C116 C115 H115 107.047 no
C117 C115 H115 107.044 no
C115 C116 H11G 109.481 no
C115 C116 H11H 109.487 no
C115 C116 H11I 109.464 no
H11G C116 H11H 109.480 no
H11G C116 H11I 109.457 no
H11H C116 H11I 109.459 no
C115 C117 H11J 109.464 no
C115 C117 H11K 109.474 no
C115 C117 H11L 109.465 no
H11J C117 H11K 109.481 no
H11J C117 H11L 109.466 no
H11K C117 H11L 109.478 no
C119 C120 H120 117.957 no
C121 C120 H120 117.959 no
C120 C121 H121 121.147 no
C122 C121 H121 121.167 no
C121 C122 H122 121.314 no
C123 C122 H122 121.321 no
C119 C124 H124 107.305 no
C125 C124 H124 107.296 no
C126 C124 H124 107.300 no
C124 C125 H12A 109.465 no
C124 C125 H12B 109.467 no
C124 C125 H12C 109.474 no
H12A C125 H12B 109.454 no
H12A C125 H12C 109.475 no
H12B C125 H12C 109.492 no
C124 C126 H12D 109.464 no
C124 C126 H12E 109.469 no
C124 C126 H12F 109.482 no
H12D C126 H12E 109.471 no
H12D C126 H12F 109.472 no
H12E C126 H12F 109.469 no
C123 C127 H127 109.697 no
C128 C127 H127 109.702 no
C129 C127 H127 109.695 no
C127 C128 H12G 109.481 no
C127 C128 H12H 109.463 no
C127 C128 H12I 109.462 no
H12G C128 H12H 109.475 no
H12G C128 H12I 109.473 no
H12H C128 H12I 109.474 no
C127 C129 H12J 109.471 no
C127 C129 H12K 109.469 no
C127 C129 H12L 109.465 no
H12J C129 H12K 109.462 no
H12J C129 H12L 109.472 no
H12K C129 H12L 109.489 no
N132 C133 H133 127.911 no
C134 C133 H133 127.919 no
N135 C134 H134 125.575 no
C133 C134 H134 125.565 no
C137 C138 H138 120.303 no
C139 C138 H138 120.305 no
C138 C139 H139 117.657 no
C140 C139 H139 117.632 no
C139 C140 H140 120.979 no
C141 C140 H140 120.976 no
C137 C142 H142 106.621 no
C143 C142 H142 106.632 no
C144 C142 H142 106.627 no
C142 C143 H14D 109.480 no
C142 C143 H14E 109.463 no
C142 C143 H14F 109.465 no
H14D C143 H14E 109.477 no
H14D C143 H14F 109.473 no
H14E C143 H14F 109.470 no
C142 C144 H14G 109.469 no
C142 C144 H14H 109.477 no
C142 C144 H14I 109.477 no
H14G C144 H14H 109.470 no
H14G C144 H14I 109.476 no
H14H C144 H14I 109.458 no
C141 C145 H145 107.257 no
C146 C145 H145 107.235 no
C147 C145 H145 107.260 no
C145 C146 H14J 109.473 no
C145 C146 H14K 109.475 no
C145 C146 H14L 109.464 no
H14J C146 H14K 109.475 no
H14J C146 H14L 109.468 no
H14K C146 H14L 109.473 no
C145 C147 H14M 109.464 no
C145 C147 H14N 109.473 no
C145 C147 H14O 109.473 no
H14M C147 H14N 109.462 no
H14M C147 H14O 109.471 no
H14N C147 H14O 109.485 no
C149 C150 H150 118.541 no
C151 C150 H150 118.546 no
C150 C151 H151 121.106 no
C152 C151 H151 121.099 no
C151 C152 H152 117.806 no
C153 C152 H152 117.794 no
C149 C154 H154 109.723 no
C155 C154 H154 109.731 no
C156 C154 H154 109.731 no
C154 C155 H15A 109.470 no
C154 C155 H15B 109.459 no
C154 C155 H15C 109.474 no
H15A C155 H15B 109.476 no
H15A C155 H15C 109.471 no
H15B C155 H15C 109.477 no
C154 C156 H15D 109.463 no
C154 C156 H15E 109.468 no
C154 C156 H15F 109.480 no
H15D C156 H15E 109.462 no
H15D C156 H15F 109.477 no
H15E C156 H15F 109.478 no
C153 C157 H157 108.635 no
C158 C157 H157 108.627 no
C159 C157 H157 108.633 no
C157 C158 H15G 109.473 no
C157 C158 H15H 109.469 no
C157 C158 H15I 109.483 no
H15G C158 H15H 109.467 no
H15G C158 H15I 109.465 no
H15H C158 H15I 109.470 no
C157 C159 H15J 109.465 no
C157 C159 H15K 109.460 no
C157 C159 H15L 109.478 no
H15J C159 H15K 109.468 no
H15J C159 H15L 109.472 no
H15K C159 H15L 109.483 no
N162 C163 H163 126.726 no
C164 C163 H163 126.732 no
N165 C164 H164 127.186 no
C163 C164 H164 127.200 no
C167 C168 H168 118.267 no
C169 C168 H168 118.254 no
C168 C169 H169 119.568 no
C170 C169 H169 119.550 no
C169 C170 H170 120.355 no
C171 C170 H170 120.336 no
C167 C172 H172 105.938 no
C173 C172 H172 105.935 no
C174 C172 H172 105.944 no
C172 C173 H17D 109.472 no
C172 C173 H17E 109.486 no
C172 C173 H17F 109.478 no
H17D C173 H17E 109.472 no
H17D C173 H17F 109.454 no
H17E C173 H17F 109.465 no
C172 C174 H17G 109.472 no
C172 C174 H17H 109.468 no
C172 C174 H17I 109.464 no
H17G C174 H17H 109.479 no
H17G C174 H17I 109.457 no
H17H C174 H17I 109.487 no
C171 C175 H175 104.081 no
C176 C175 H175 104.092 no
C177 C175 H175 104.067 no
C175 C176 H17J 109.480 no
C175 C176 H17K 109.482 no
C175 C176 H17L 109.458 no
H17J C176 H17K 109.474 no
H17J C176 H17L 109.475 no
H17K C176 H17L 109.459 no
C175 C177 H17M 109.476 no
C175 C177 H17N 109.474 no
C175 C177 H17O 109.470 no
H17M C177 H17N 109.457 no
H17M C177 H17O 109.476 no
H17N C177 H17O 109.475 no
C179 C180 H180 121.229 no
C181 C180 H180 121.232 no
C180 C181 H181 116.965 no
C182 C181 H181 116.977 no
C181 C182 H182 121.456 no
C183 C182 H182 121.451 no
C179 C184 H184 106.816 no
C185 C184 H184 106.823 no
C186 C184 H184 106.834 no
C184 C185 H18J 109.480 no
C184 C185 H18K 109.468 no
C184 C185 H18L 109.460 no
H18J C185 H18K 109.471 no
H18J C185 H18L 109.477 no
H18K C185 H18L 109.472 no
C184 C186 H18A 109.472 no
C184 C186 H18B 109.486 no
C184 C186 H18C 109.474 no
H18A C186 H18B 109.468 no
H18A C186 H18C 109.468 no
H18B C186 H18C 109.459 no
C183 C187 H187 110.834 no
C188 C187 H187 110.834 no
C189 C187 H187 110.843 no
C187 C188 H18D 109.474 no
C187 C188 H18E 109.463 no
C187 C188 H18F 109.478 no
H18D C188 H18E 109.469 no
H18D C188 H18F 109.476 no
H18E C188 H18F 109.467 no
C187 C189 H18G 109.483 no
C187 C189 H18H 109.467 no
C187 C189 H18I 109.465 no
H18G C189 H18H 109.472 no
H18G C189 H18I 109.466 no
H18H C189 H18I 109.474 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 O91 2.081(14) yes
Au1 C1 1.96(2) yes
Au10 O191 2.025(16) yes
Au10 C101 1.95(2) yes
Au13 O192 2.045(15) yes
Au13 C131 1.95(2) yes
Au16 O193 2.038(13) yes
Au16 C161 1.99(2) yes
Au31 O92 2.054(14) yes
Au31 C31 1.97(2) yes
Au61 O93 2.089(16) yes
Au61 C61 1.98(3) yes
Cl98 C98 1.68(9) yes
Cl99 C98 1.82(9) yes
F91 B91 1.40(6) yes
F92 B91 1.25(5) yes
F93 B91 1.28(5) yes
F94 B91 1.58(4) yes
F191 B191 1.30(6) yes
F192 B191 1.25(5) yes
F193 B191 1.32(6) yes
F194 B191 1.57(6) yes
O91 C91 1.20(3) yes
O92 C91 1.31(2) yes
O93 C91 1.26(3) yes
O191 C191 1.30(3) yes
O192 C191 1.24(2) yes
O193 C191 1.28(2) yes
N2 C1 1.41(2) yes
N2 C3 1.33(3) yes
N2 C6 1.50(3) yes
N5 C1 1.36(3) yes
N5 C4 1.34(3) yes
N5 C18 1.45(2) yes
N32 C31 1.34(2) yes
N32 C33 1.36(3) yes
N32 C36 1.43(3) yes
N35 C31 1.35(3) yes
N35 C34 1.38(3) yes
N35 C48 1.47(2) yes
N62 C61 1.31(3) yes
N62 C63 1.44(4) yes
N62 C66 1.50(4) yes
N65 C61 1.37(4) yes
N65 C64 1.42(3) yes
N65 C78 1.41(4) yes
N102 C101 1.41(3) yes
N102 C103 1.28(3) yes
N102 C106 1.46(3) yes
N105 C101 1.33(2) yes
N105 C104 1.32(3) yes
N105 C118 1.46(3) yes
N132 C131 1.38(3) yes
N132 C133 1.42(3) yes
N132 C136 1.42(2) yes
N135 C131 1.31(2) yes
N135 C134 1.40(4) yes
N135 C148 1.49(3) yes
N162 C161 1.38(3) yes
N162 C163 1.35(3) yes
N162 C166 1.40(4) yes
N165 C161 1.32(3) yes
N165 C164 1.37(3) yes
N165 C178 1.43(3) yes
C3 C4 1.41(3) yes
C6 C7 1.42(3) yes
C6 C11 1.34(4) yes
C7 C8 1.37(3) yes
C7 C12 1.52(4) yes
C8 C9 1.39(4) yes
C9 C10 1.27(3) yes
C10 C11 1.44(3) yes
C11 C15 1.53(3) yes
C12 C13 1.54(5) yes
C12 C14 1.49(4) yes
C15 C16 1.52(5) yes
C15 C17 1.50(4) yes
C18 C19 1.42(4) yes
C18 C23 1.30(3) yes
C19 C20 1.43(3) yes
C19 C24 1.48(3) yes
C20 C21 1.39(3) yes
C21 C22 1.41(5) yes
C22 C23 1.50(3) yes
C23 C27 1.50(4) yes
C24 C25 1.51(5) yes
C24 C26 1.58(4) yes
C27 C28 1.71(4) yes
C27 C29 1.48(6) yes
C33 C34 1.29(3) yes
C36 C37 1.37(2) yes
C36 C41 1.47(3) yes
C37 C38 1.38(4) yes
C37 C42 1.60(3) yes
C38 C39 1.38(3) yes
C39 C40 1.35(3) yes
C40 C41 1.39(3) yes
C41 C45 1.56(3) yes
C42 C43 1.45(4) yes
C42 C44 1.34(5) yes
C45 C46 1.48(4) yes
C45 C47 1.59(3) yes
C48 C49 1.38(3) yes
C48 C53 1.42(3) yes
C49 C50 1.37(3) yes
C49 C54 1.50(3) yes
C50 C51 1.35(3) yes
C51 C52 1.41(4) yes
C52 C53 1.44(3) yes
C53 C57 1.48(4) yes
C54 C55 1.57(5) yes
C54 C56 1.44(5) yes
C57 C58 1.56(5) yes
C57 C59 1.41(5) yes
C63 C64 1.24(5) yes
C66 C67 1.29(4) yes
C66 C71 1.44(4) yes
C67 C68 1.40(6) yes
C67 C72 1.61(5) yes
C68 C69 1.37(5) yes
C69 C70 1.36(5) yes
C70 C71 1.32(6) yes
C71 C75 1.62(4) yes
C72 C73 1.67(6) yes
C72 C74 1.62(6) yes
C75 C76 1.57(4) yes
C75 C77 1.48(5) yes
C78 C79 1.38(3) yes
C78 C83 1.41(4) yes
C79 C80 1.51(5) yes
C79 C84 1.57(4) yes
C80 C81 1.25(4) yes
C81 C82 1.47(4) yes
C82 C83 1.38(5) yes
C83 C87 1.51(4) yes
C84 C85 1.65(4) yes
C84 C86 1.65(4) yes
C87 C88 1.62(6) yes
C87 C89 1.59(5) yes
C103 C104 1.40(3) yes
C106 C107 1.34(3) yes
C106 C111 1.45(3) yes
C107 C108 1.44(3) yes
C107 C112 1.55(3) yes
C108 C109 1.38(3) yes
C109 C110 1.42(4) yes
C110 C111 1.41(3) yes
C111 C115 1.47(4) yes
C112 C113 1.44(4) yes
C112 C114 1.60(5) yes
C115 C116 1.60(5) yes
C115 C117 1.60(4) yes
C118 C119 1.39(3) yes
C118 C123 1.33(3) yes
C119 C120 1.46(4) yes
C119 C124 1.47(3) yes
C120 C121 1.29(4) yes
C121 C122 1.48(4) yes
C122 C123 1.34(4) yes
C123 C127 1.50(4) yes
C124 C125 1.53(3) yes
C124 C126 1.61(4) yes
C127 C128 1.52(5) yes
C127 C129 1.63(3) yes
C133 C134 1.33(3) yes
C136 C137 1.36(4) yes
C136 C141 1.39(3) yes
C137 C138 1.43(3) yes
C137 C142 1.55(3) yes
C138 C139 1.35(3) yes
C139 C140 1.31(4) yes
C140 C141 1.41(3) yes
C141 C145 1.57(4) yes
C142 C143 1.59(6) yes
C142 C144 1.45(4) yes
C145 C146 1.43(6) yes
C145 C147 1.40(6) yes
C148 C149 1.31(3) yes
C148 C153 1.39(4) yes
C149 C150 1.44(4) yes
C149 C154 1.43(4) yes
C150 C151 1.33(4) yes
C151 C152 1.35(4) yes
C152 C153 1.42(4) yes
C153 C157 1.49(4) yes
C154 C155 1.66(4) yes
C154 C156 1.47(5) yes
C157 C158 1.55(5) yes
C157 C159 1.43(6) yes
C163 C164 1.43(3) yes
C166 C167 1.45(5) yes
C166 C171 1.36(3) yes
C167 C168 1.50(4) yes
C167 C172 1.38(3) yes
C168 C169 1.33(4) yes
C169 C170 1.42(6) yes
C170 C171 1.45(5) yes
C171 C175 1.45(5) yes
C172 C173 1.45(4) yes
C172 C174 1.61(5) yes
C175 C176 1.41(4) yes
C175 C177 1.47(6) yes
C178 C179 1.30(4) yes
C178 C183 1.38(4) yes
C179 C180 1.57(4) yes
C179 C184 1.55(5) yes
C180 C181 1.22(7) yes
C181 C182 1.42(5) yes
C182 C183 1.37(4) yes
C183 C187 1.55(4) yes
C184 C185 1.29(4) yes
C184 C186 1.58(5) yes
C187 C188 1.53(5) yes
C187 C189 1.54(4) yes
C3 H3 0.950 no
C4 H4 0.950 no
C8 H8 0.950 no
C9 H9 0.950 no
C10 H10 0.950 no
C12 H12 1.000 no
C13 H13A 0.980 no
C13 H13B 0.980 no
C13 H13C 0.980 no
C14 H14A 0.980 no
C14 H14B 0.980 no
C14 H14C 0.980 no
C15 H15 1.000 no
C16 H16A 0.980 no
C16 H16B 0.980 no
C16 H16C 0.980 no
C17 H17A 0.980 no
C17 H17B 0.980 no
C17 H17C 0.980 no
C20 H20 0.950 no
C21 H21 0.950 no
C22 H22 0.950 no
C24 H24 1.000 no
C25 H25A 0.980 no
C25 H25B 0.980 no
C25 H25C 0.980 no
C26 H26A 0.980 no
C26 H26B 0.980 no
C26 H26C 0.980 no
C27 H27 1.000 no
C28 H28A 0.980 no
C28 H28B 0.980 no
C28 H28C 0.980 no
C29 H29A 0.980 no
C29 H29B 0.980 no
C29 H29C 0.980 no
C33 H33 0.950 no
C34 H34 0.950 no
C38 H38 0.950 no
C39 H39 0.950 no
C40 H40 0.950 no
C42 H42 1.000 no
C43 H43A 0.980 no
C43 H43B 0.980 no
C43 H43C 0.980 no
C44 H44A 0.980 no
C44 H44B 0.980 no
C44 H44C 0.980 no
C45 H45 1.000 no
C46 H46A 0.980 no
C46 H46B 0.980 no
C46 H46C 0.980 no
C47 H47A 0.980 no
C47 H47B 0.980 no
C47 H47C 0.980 no
C50 H50 0.950 no
C51 H51 0.950 no
C52 H52 0.950 no
C54 H54 1.000 no
C55 H55A 0.980 no
C55 H55B 0.980 no
C55 H55C 0.980 no
C56 H56A 0.980 no
C56 H56B 0.980 no
C56 H56C 0.980 no
C57 H57 1.000 no
C58 H58A 0.980 no
C58 H58B 0.980 no
C58 H58C 0.980 no
C59 H59A 0.980 no
C59 H59B 0.980 no
C59 H59C 0.980 no
C63 H63 0.950 no
C64 H64 0.950 no
C68 H68 0.950 no
C69 H69 0.950 no
C70 H70 0.950 no
C72 H72 1.000 no
C73 H73A 0.980 no
C73 H73B 0.980 no
C73 H73C 0.980 no
C74 H74A 0.980 no
C74 H74B 0.980 no
C74 H74C 0.980 no
C75 H75 1.000 no
C76 H76A 0.980 no
C76 H76B 0.980 no
C76 H76C 0.980 no
C77 H77A 0.980 no
C77 H77B 0.980 no
C77 H77C 0.980 no
C80 H80 0.950 no
C81 H81 0.950 no
C82 H82 0.950 no
C84 H84 1.000 no
C85 H85A 0.980 no
C85 H85B 0.980 no
C85 H85C 0.980 no
C86 H86A 0.980 no
C86 H86B 0.980 no
C86 H86C 0.980 no
C87 H87 1.000 no
C88 H88A 0.980 no
C88 H88B 0.980 no
C88 H88C 0.980 no
C89 H89A 0.980 no
C89 H89B 0.980 no
C89 H89C 0.980 no
C98 H98A 0.990 no
C98 H98B 0.990 no
C103 H103 0.950 no
C104 H104 0.950 no
C108 H108 0.950 no
C109 H109 0.950 no
C110 H110 0.950 no
C112 H112 1.000 no
C113 H11A 0.980 no
C113 H11B 0.980 no
C113 H11C 0.980 no
C114 H11D 0.980 no
C114 H11E 0.980 no
C114 H11F 0.980 no
C115 H115 1.000 no
C116 H11G 0.980 no
C116 H11H 0.980 no
C116 H11I 0.980 no
C117 H11J 0.980 no
C117 H11K 0.980 no
C117 H11L 0.980 no
C120 H120 0.950 no
C121 H121 0.950 no
C122 H122 0.950 no
C124 H124 1.000 no
C125 H12A 0.980 no
C125 H12B 0.980 no
C125 H12C 0.980 no
C126 H12D 0.980 no
C126 H12E 0.980 no
C126 H12F 0.980 no
C127 H127 1.000 no
C128 H12G 0.980 no
C128 H12H 0.980 no
C128 H12I 0.980 no
C129 H12J 0.980 no
C129 H12K 0.980 no
C129 H12L 0.980 no
C133 H133 0.950 no
C134 H134 0.950 no
C138 H138 0.950 no
C139 H139 0.950 no
C140 H140 0.950 no
C142 H142 1.000 no
C143 H14D 0.980 no
C143 H14E 0.980 no
C143 H14F 0.980 no
C144 H14G 0.980 no
C144 H14H 0.980 no
C144 H14I 0.980 no
C145 H145 1.000 no
C146 H14J 0.980 no
C146 H14K 0.980 no
C146 H14L 0.980 no
C147 H14M 0.980 no
C147 H14N 0.980 no
C147 H14O 0.980 no
C150 H150 0.950 no
C151 H151 0.950 no
C152 H152 0.950 no
C154 H154 1.000 no
C155 H15A 0.980 no
C155 H15B 0.980 no
C155 H15C 0.980 no
C156 H15D 0.980 no
C156 H15E 0.980 no
C156 H15F 0.980 no
C157 H157 1.000 no
C158 H15G 0.980 no
C158 H15H 0.980 no
C158 H15I 0.980 no
C159 H15J 0.980 no
C159 H15K 0.980 no
C159 H15L 0.980 no
C163 H163 0.950 no
C164 H164 0.950 no
C168 H168 0.950 no
C169 H169 0.950 no
C170 H170 0.950 no
C172 H172 1.000 no
C173 H17D 0.980 no
C173 H17E 0.980 no
C173 H17F 0.980 no
C174 H17G 0.980 no
C174 H17H 0.980 no
C174 H17I 0.980 no
C175 H175 1.000 no
C176 H17J 0.980 no
C176 H17K 0.980 no
C176 H17L 0.980 no
C177 H17M 0.980 no
C177 H17N 0.980 no
C177 H17O 0.980 no
C180 H180 0.950 no
C181 H181 0.950 no
C182 H182 0.950 no
C184 H184 1.000 no
C185 H18J 0.980 no
C185 H18K 0.980 no
C185 H18L 0.980 no
C186 H18A 0.980 no
C186 H18B 0.980 no
C186 H18C 0.980 no
C187 H187 1.000 no
C188 H18D 0.980 no
C188 H18E 0.980 no
C188 H18F 0.980 no
C189 H18G 0.980 no
C189 H18H 0.980 no
C189 H18I 0.980 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Au1 O91 C91 O92 -160.0(11) no
Au1 O91 C91 O93 19(2) no
Au31 O92 C91 O91 -5(2) no
Au31 O92 C91 O93 176.0(11) no
Au61 O93 C91 O91 -175.4(12) no
Au61 O93 C91 O92 4(3) no
Au10 O191 C191 O192 -1(3) no
Au10 O191 C191 O193 -174.2(11) no
Au13 O192 C191 O191 179.3(12) no
Au13 O192 C191 O193 -8(2) no
Au16 O193 C191 O191 -4(2) no
Au16 O193 C191 O192 -176.8(12) no
C1 N2 C3 C4 -12(3) no
C3 N2 C1 Au1 179.3(19) no
C3 N2 C1 N5 7(2) no
C1 N2 C6 C7 85(2) no
C1 N2 C6 C11 -99(2) no
C6 N2 C1 Au1 -14(3) no
C6 N2 C1 N5 173.8(17) no
C3 N2 C6 C7 -110(2) no
C3 N2 C6 C11 66(3) no
C6 N2 C3 C4 -178.9(17) no
C1 N5 C4 C3 -9(3) no
C4 N5 C1 Au1 -170.5(18) no
C4 N5 C1 N2 1(2) no
C1 N5 C18 C19 -85(3) no
C1 N5 C18 C23 97(2) no
C18 N5 C1 Au1 -3(3) no
C18 N5 C1 N2 168.6(17) no
C4 N5 C18 C19 81(3) no
C4 N5 C18 C23 -96(3) no
C18 N5 C4 C3 -175.8(17) no
C31 N32 C33 C34 -2(2) no
C33 N32 C31 Au31 180.0(14) no
C33 N32 C31 N35 1.7(18) no
C31 N32 C36 C37 116(2) no
C31 N32 C36 C41 -66(3) no
C36 N32 C31 Au31 -10(3) no
C36 N32 C31 N35 171.3(15) no
C33 N32 C36 C37 -76(2) no
C33 N32 C36 C41 102.2(19) no
C36 N32 C33 C34 -172.4(13) no
C31 N35 C34 C33 -0.9(19) no
C34 N35 C31 Au31 -178.9(13) no
C34 N35 C31 N32 -0.5(18) no
C31 N35 C48 C49 -103(2) no
C31 N35 C48 C53 89(2) no
C48 N35 C31 Au31 7(2) no
C48 N35 C31 N32 -174.6(14) no
C34 N35 C48 C49 84(3) no
C34 N35 C48 C53 -84(2) no
C48 N35 C34 C33 173.1(15) no
C61 N62 C63 C64 -2(2) no
C63 N62 C61 Au61 -179.7(15) no
C63 N62 C61 N65 0.7(19) no
C61 N62 C66 C67 69(3) no
C61 N62 C66 C71 -115(2) no
C66 N62 C61 Au61 10(3) no
C66 N62 C61 N65 -169.4(16) no
C63 N62 C66 C67 -100(2) no
C63 N62 C66 C71 76(2) no
C66 N62 C63 C64 168.6(16) no
C61 N65 C64 C63 -3(2) no
C64 N65 C61 Au61 -178.6(13) no
C64 N65 C61 N62 1(2) no
C61 N65 C78 C79 -88(3) no
C61 N65 C78 C83 101(3) no
C78 N65 C61 Au61 -2(3) no
C78 N65 C61 N62 177.8(17) no
C64 N65 C78 C79 88(3) no
C64 N65 C78 C83 -83(3) no
C78 N65 C64 C63 -179.7(16) no
C101 N102 C103 C104 1(2) no
C103 N102 C101 Au10 -177.9(16) no
C103 N102 C101 N105 -0(2) no
C101 N102 C106 C107 102(2) no
C101 N102 C106 C111 -82(3) no
C106 N102 C101 Au10 6(3) no
C106 N102 C101 N105 -176.2(16) no
C103 N102 C106 C107 -73(3) no
C103 N102 C106 C111 102(2) no
C106 N102 C103 C104 177.2(17) no
C101 N105 C104 C103 2(2) no
C104 N105 C101 Au10 176.5(16) no
C104 N105 C101 N102 -1(2) no
C101 N105 C118 C119 -105.0(19) no
C101 N105 C118 C123 83(2) no
C118 N105 C101 Au10 1(3) no
C118 N105 C101 N102 -176.9(14) no
C104 N105 C118 C119 80(3) no
C104 N105 C118 C123 -92(2) no
C118 N105 C104 C103 177.2(15) no
C131 N132 C133 C134 3(2) no
C133 N132 C131 Au13 178.2(17) no
C133 N132 C131 N135 1(2) no
C131 N132 C136 C137 98(3) no
C131 N132 C136 C141 -80(3) no
C136 N132 C131 Au13 -1(3) no
C136 N132 C131 N135 -177.5(18) no
C133 N132 C136 C137 -80(3) no
C133 N132 C136 C141 101(3) no
C136 N132 C133 C134 -178.4(18) no
C131 N135 C134 C133 7(3) no
C134 N135 C131 Au13 178.3(18) no
C134 N135 C131 N132 -5(2) no
C131 N135 C148 C149 -81(3) no
C131 N135 C148 C153 95(3) no
C148 N135 C131 Au13 1(3) no
C148 N135 C131 N132 177.7(19) no
C134 N135 C148 C149 102(3) no
C134 N135 C148 C153 -82(3) no
C148 N135 C134 C133 -175.5(19) no
C161 N162 C163 C164 -1(3) no
C163 N162 C161 Au16 177.4(18) no
C163 N162 C161 N165 2(3) no
C161 N162 C166 C167 79(3) no
C161 N162 C166 C171 -109(2) no
C166 N162 C161 Au16 0(4) no
C166 N162 C161 N165 -175(2) no
C163 N162 C166 C167 -98(2) no
C163 N162 C166 C171 74(3) no
C166 N162 C163 C164 176(2) no
C161 N165 C164 C163 2(2) no
C164 N165 C161 Au16 -177.8(17) no
C164 N165 C161 N162 -2(3) no
C161 N165 C178 C179 -83(3) no
C161 N165 C178 C183 93(3) no
C178 N165 C161 Au16 -11(4) no
C178 N165 C161 N162 164(2) no
C164 N165 C178 C179 82(3) no
C164 N165 C178 C183 -102(3) no
C178 N165 C164 C163 -165(2) no
N2 C3 C4 N5 12(3) no
N2 C6 C7 C8 176.5(15) no
N2 C6 C7 C12 -4(3) no
N2 C6 C11 C10 -171.7(16) no
N2 C6 C11 C15 5(3) no
C7 C6 C11 C10 4(3) no
C7 C6 C11 C15 179.9(19) no
C11 C6 C7 C8 1(3) no
C11 C6 C7 C12 -179(2) no
C6 C7 C8 C9 -5(3) no
C6 C7 C12 C13 103(2) no
C6 C7 C12 C14 -122(2) no
C8 C7 C12 C13 -78(3) no
C8 C7 C12 C14 57(3) no
C12 C7 C8 C9 175(2) no
C7 C8 C9 C10 5(4) no
C8 C9 C10 C11 1(4) no
C9 C10 C11 C6 -5(4) no
C9 C10 C11 C15 179(2) no
C6 C11 C15 C16 -137(2) no
C6 C11 C15 C17 91(3) no
C10 C11 C15 C16 39(4) no
C10 C11 C15 C17 -93(3) no
N5 C18 C19 C20 -176.6(19) no
N5 C18 C19 C24 6(4) no
N5 C18 C23 C22 174.9(19) no
N5 C18 C23 C27 -1(4) no
C19 C18 C23 C22 -3(4) no
C19 C18 C23 C27 -178(2) no
C23 C18 C19 C20 1(4) no
C23 C18 C19 C24 -176(3) no
C18 C19 C20 C21 2(4) no
C18 C19 C24 C25 -127(3) no
C18 C19 C24 C26 111(3) no
C20 C19 C24 C25 56(3) no
C20 C19 C24 C26 -66(3) no
C24 C19 C20 C21 179(2) no
C19 C20 C21 C22 -2(5) no
C20 C21 C22 C23 0(5) no
C21 C22 C23 C18 2(4) no
C21 C22 C23 C27 178(3) no
C18 C23 C27 C28 150(3) no
C18 C23 C27 C29 -90(3) no
C22 C23 C27 C28 -26(3) no
C22 C23 C27 C29 94(3) no
N32 C33 C34 N35 2(2) no
N32 C36 C37 C38 177.7(18) no
N32 C36 C37 C42 -1(3) no
N32 C36 C41 C40 -175.5(17) no
N32 C36 C41 C45 -5(3) no
C37 C36 C41 C40 3(3) no
C37 C36 C41 C45 173.4(18) no
C41 C36 C37 C38 -1(3) no
C41 C36 C37 C42 -179.3(17) no
C36 C37 C38 C39 -1(3) no
C36 C37 C42 C43 110(2) no
C36 C37 C42 C44 -131(2) no
C38 C37 C42 C43 -69(3) no
C38 C37 C42 C44 50(3) no
C42 C37 C38 C39 177.8(19) no
C37 C38 C39 C40 0(4) no
C38 C39 C40 C41 3(4) no
C39 C40 C41 C36 -4(3) no
C39 C40 C41 C45 -174(2) no
C36 C41 C45 C46 -88(2) no
C36 C41 C45 C47 146.1(18) no
C40 C41 C45 C46 82(3) no
C40 C41 C45 C47 -44(3) no
N35 C48 C49 C50 -179(2) no
N35 C48 C49 C54 9(4) no
N35 C48 C53 C52 176.5(19) no
N35 C48 C53 C57 -11(4) no
C49 C48 C53 C52 9(4) no
C49 C48 C53 C57 -178(2) no
C53 C48 C49 C50 -12(4) no
C53 C48 C49 C54 176(2) no
C48 C49 C50 C51 10(5) no
C48 C49 C54 C55 -124(3) no
C48 C49 C54 C56 115(3) no
C50 C49 C54 C55 64(4) no
C50 C49 C54 C56 -57(4) no
C54 C49 C50 C51 -177(3) no
C49 C50 C51 C52 -6(5) no
C50 C51 C52 C53 3(5) no
C51 C52 C53 C48 -4(4) no
C51 C52 C53 C57 -177(3) no
C48 C53 C57 C58 126(3) no
C48 C53 C57 C59 -102(3) no
C52 C53 C57 C58 -61(3) no
C52 C53 C57 C59 71(3) no
N62 C63 C64 N65 3(2) no
N62 C66 C67 C68 174(2) no
N62 C66 C67 C72 -1(4) no
N62 C66 C71 C70 -177(2) no
N62 C66 C71 C75 8(3) no
C67 C66 C71 C70 -1(4) no
C67 C66 C71 C75 -176(2) no
C71 C66 C67 C68 -2(5) no
C71 C66 C67 C72 -177(2) no
C66 C67 C68 C69 6(4) no
C66 C67 C72 C73 105(3) no
C66 C67 C72 C74 -116(3) no
C68 C67 C72 C73 -70(4) no
C68 C67 C72 C74 69(3) no
C72 C67 C68 C69 -179(2) no
C67 C68 C69 C70 -7(5) no
C68 C69 C70 C71 5(5) no
C69 C70 C71 C66 -0(5) no
C69 C70 C71 C75 174(3) no
C66 C71 C75 C76 -153(2) no
C66 C71 C75 C77 80(3) no
C70 C71 C75 C76 33(4) no
C70 C71 C75 C77 -94(4) no
N65 C78 C79 C80 -174(2) no
N65 C78 C79 C84 7(4) no
N65 C78 C83 C82 173(2) no
N65 C78 C83 C87 -8(4) no
C79 C78 C83 C82 3(4) no
C79 C78 C83 C87 -179(2) no
C83 C78 C79 C80 -3(4) no
C83 C78 C79 C84 177(2) no
C78 C79 C80 C81 5(4) no
C78 C79 C84 C85 -138(2) no
C78 C79 C84 C86 110(3) no
C80 C79 C84 C85 43(3) no
C80 C79 C84 C86 -70(3) no
C84 C79 C80 C81 -175(2) no
C79 C80 C81 C82 -6(4) no
C80 C81 C82 C83 6(4) no
C81 C82 C83 C78 -4(4) no
C81 C82 C83 C87 178(2) no
C78 C83 C87 C88 128(3) no
C78 C83 C87 C89 -111(3) no
C82 C83 C87 C88 -54(4) no
C82 C83 C87 C89 68(4) no
N102 C103 C104 N105 -2(2) no
N102 C106 C107 C108 177(2) no
N102 C106 C107 C112 -3(4) no
N102 C106 C111 C110 -176(2) no
N102 C106 C111 C115 -2(4) no
C107 C106 C111 C110 -1(4) no
C107 C106 C111 C115 174(2) no
C111 C106 C107 C108 2(4) no
C111 C106 C107 C112 -178(2) no
C106 C107 C108 C109 4(4) no
C106 C107 C112 C113 117(3) no
C106 C107 C112 C114 -125(3) no
C108 C107 C112 C113 -62(3) no
C108 C107 C112 C114 55(3) no
C112 C107 C108 C109 -177(2) no
C107 C108 C109 C110 -10(5) no
C108 C109 C110 C111 12(4) no
C109 C110 C111 C106 -6(4) no
C109 C110 C111 C115 180(2) no
C106 C111 C115 C116 -106(3) no
C106 C111 C115 C117 124(2) no
C110 C111 C115 C116 68(3) no
C110 C111 C115 C117 -62(3) no
N105 C118 C119 C120 -176.3(16) no
N105 C118 C119 C124 9(3) no
N105 C118 C123 C122 173.8(17) no
N105 C118 C123 C127 1(3) no
C119 C118 C123 C122 2(4) no
C119 C118 C123 C127 -170(2) no
C123 C118 C119 C120 -5(3) no
C123 C118 C119 C124 -179(2) no
C118 C119 C120 C121 -4(4) no
C118 C119 C124 C125 -155(2) no
C118 C119 C124 C126 81(3) no
C120 C119 C124 C125 31(3) no
C120 C119 C124 C126 -93(2) no
C124 C119 C120 C121 171(2) no
C119 C120 C121 C122 14(5) no
C120 C121 C122 C123 -15(4) no
C121 C122 C123 C118 8(4) no
C121 C122 C123 C127 -180(2) no
C118 C123 C127 C128 108(2) no
C118 C123 C127 C129 -138(2) no
C122 C123 C127 C128 -65(3) no
C122 C123 C127 C129 49(3) no
N132 C133 C134 N135 -5(3) no
N132 C136 C137 C138 179.3(19) no
N132 C136 C137 C142 -5(4) no
N132 C136 C141 C140 -179(2) no
N132 C136 C141 C145 -2(4) no
C137 C136 C141 C140 2(4) no
C137 C136 C141 C145 180(2) no
C141 C136 C137 C138 -2(4) no
C141 C136 C137 C142 174(2) no
C136 C137 C138 C139 -3(4) no
C136 C137 C142 C143 137(2) no
C136 C137 C142 C144 -98(3) no
C138 C137 C142 C143 -47(3) no
C138 C137 C142 C144 78(3) no
C142 C137 C138 C139 -179(2) no
C137 C138 C139 C140 9(4) no
C138 C139 C140 C141 -9(5) no
C139 C140 C141 C136 3(4) no
C139 C140 C141 C145 -175(2) no
C136 C141 C145 C146 -99(3) no
C136 C141 C145 C147 135(3) no
C140 C141 C145 C146 79(3) no
C140 C141 C145 C147 -47(4) no
N135 C148 C149 C150 179.1(17) no
N135 C148 C149 C154 -4(4) no
N135 C148 C153 C152 179.8(16) no
N135 C148 C153 C157 -1(3) no
C149 C148 C153 C152 -5(4) no
C149 C148 C153 C157 173(2) no
C153 C148 C149 C150 5(4) no
C153 C148 C149 C154 -178(2) no
C148 C149 C150 C151 -6(4) no
C148 C149 C154 C155 -116(2) no
C148 C149 C154 C156 126(3) no
C150 C149 C154 C155 61(3) no
C150 C149 C154 C156 -57(3) no
C154 C149 C150 C151 177(2) no
C149 C150 C151 C152 8(4) no
C150 C151 C152 C153 -9(4) no
C151 C152 C153 C148 7(4) no
C151 C152 C153 C157 -172(2) no
C148 C153 C157 C158 117(3) no
C148 C153 C157 C159 -119(3) no
C152 C153 C157 C158 -64(4) no
C152 C153 C157 C159 60(3) no
N162 C163 C164 N165 -0(2) no
N162 C166 C167 C168 169.9(17) no
N162 C166 C167 C172 1(3) no
N162 C166 C171 C170 -173(2) no
N162 C166 C171 C175 7(4) no
C167 C166 C171 C170 -2(4) no
C167 C166 C171 C175 178(2) no
C171 C166 C167 C168 -1(4) no
C171 C166 C167 C172 -170(2) no
C166 C167 C168 C169 10(4) no
C166 C167 C172 C173 87(4) no
C166 C167 C172 C174 -148(2) no
C168 C167 C172 C173 -81(4) no
C168 C167 C172 C174 44(3) no
C172 C167 C168 C169 180(2) no
C167 C168 C169 C170 -14(5) no
C168 C169 C170 C171 9(5) no
C169 C170 C171 C166 -1(5) no
C169 C170 C171 C175 179(3) no
C166 C171 C175 C176 -141(3) no
C166 C171 C175 C177 95(3) no
C170 C171 C175 C176 39(5) no
C170 C171 C175 C177 -85(3) no
N165 C178 C179 C180 -176.0(18) no
N165 C178 C179 C184 -6(4) no
N165 C178 C183 C182 175(2) no
N165 C178 C183 C187 2(4) no
C179 C178 C183 C182 -9(4) no
C179 C178 C183 C187 178(3) no
C183 C178 C179 C180 8(4) no
C183 C178 C179 C184 178(3) no
C178 C179 C180 C181 -5(5) no
C178 C179 C184 C185 -113(3) no
C178 C179 C184 C186 122(3) no
C180 C179 C184 C185 57(3) no
C180 C179 C184 C186 -68(3) no
C184 C179 C180 C181 -177(3) no
C179 C180 C181 C182 4(7) no
C180 C181 C182 C183 -4(7) no
C181 C182 C183 C178 6(5) no
C181 C182 C183 C187 180(3) no
C178 C183 C187 C188 126(3) no
C178 C183 C187 C189 -118(3) no
C182 C183 C187 C188 -47(4) no
C182 C183 C187 C189 68(4) no
