# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Shu-Yan Yu'
_publ_contact_author_email       YUSY@CHEM.RUC.EDU.CN

_publ_section_title              
;
Self-assembly of a neutral luminescent Au12 cluster
with D2 symmetry
;
loop_
_publ_author_name
'Shu-Yan Yu.'
'Eddie Chung-Chin Cheng'
'Jing-Jing Huang.'
'Jing Huang.'
'Terence Kwok-Ming Lee'
;
Pei-Zhou Li
;
'Yi-Zhi Li.'
'Qing-Fu Sun.'
'Vivian Wing-Wah Yam'
'Liang-Yuan Yao.'

# Attachment '070605A.cif'

data_12
_database_code_depnum_ccdc_archive 'CCDC 681314'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C189 H185 Au12 Cl9 N12 O13 S24'
_chemical_formula_weight         6284.58

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.3910(9)
_cell_length_b                   21.5894(11)
_cell_length_c                   28.2586(14)
_cell_angle_alpha                84.629(2)
_cell_angle_beta                 82.1110(18)
_cell_angle_gamma                88.706(2)
_cell_volume                     11064.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5984
_exptl_absorpt_coefficient_mu    8.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_T_max  0.29
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            119200
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.95
_diffrn_reflns_theta_max         26.00
_reflns_number_total             42914
_reflns_number_gt                31025
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         42914
_refine_ls_number_parameters     2395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.671935(17) 0.621930(14) 1.002558(11) 0.04901(7) Uani 1 1 d . . .
Au2 Au 0.644246(17) 0.723263(14) 0.927821(11) 0.05050(7) Uani 1 1 d . . .
Au3 Au 0.688980(17) 0.770377(14) 0.828737(11) 0.04887(7) Uani 1 1 d . . .
Au4 Au 0.615767(16) 0.850098(13) 0.758614(11) 0.04495(7) Uani 1 1 d . . .
Au5 Au 0.722488(16) 0.800326(13) 0.684540(10) 0.04357(7) Uani 1 1 d . . .
Au6 Au 0.798604(16) 0.828222(13) 0.588114(10) 0.04619(7) Uani 1 1 d . . .
Au7 Au 0.897506(16) 0.836860(13) 0.495616(10) 0.04606(7) Uani 1 1 d . . .
Au8 Au 0.959717(17) 0.742770(14) 0.572255(11) 0.04942(7) Uani 1 1 d . . .
Au9 Au 0.915268(18) 0.714688(14) 0.676379(11) 0.05171(8) Uani 1 1 d . . .
Au10 Au 0.965313(16) 0.608011(14) 0.739477(11) 0.04814(7) Uani 1 1 d . . .
Au11 Au 0.831989(17) 0.627714(15) 0.805398(11) 0.05178(8) Uani 1 1 d . . .
Au12 Au 0.774526(17) 0.610472(15) 0.906929(11) 0.04930(7) Uani 1 1 d . . .
C1 C 0.3373(4) 0.5949(3) 1.0181(3) 0.0506(18) Uani 1 1 d . . .
C2 C 0.3449(4) 0.6536(3) 1.0335(2) 0.0450(16) Uani 1 1 d . . .
H2A H 0.3909 0.6719 1.0294 0.054 Uiso 1 1 calc R . .
C3 C 0.2839(3) 0.6847(3) 1.0550(2) 0.0366(15) Uani 1 1 d . . .
H3A H 0.2885 0.7243 1.0646 0.044 Uiso 1 1 calc R . .
C4 C 0.2155(4) 0.6557(3) 1.0620(3) 0.0463(17) Uani 1 1 d . . .
H4A H 0.1745 0.6759 1.0767 0.056 Uiso 1 1 calc R . .
C5 C 0.2086(4) 0.5976(3) 1.0472(2) 0.0411(15) Uani 1 1 d . . .
H5A H 0.1629 0.5788 1.0520 0.049 Uiso 1 1 calc R . .
C6 C 0.2695(4) 0.5667(4) 1.0253(2) 0.0435(16) Uani 1 1 d . . .
H6A H 0.2645 0.5272 1.0155 0.052 Uiso 1 1 calc R . .
C7 C 0.2530(5) 0.3637(4) 0.8298(3) 0.057(2) Uani 1 1 d . . .
C8 C 0.2754(4) 0.3073(4) 0.8522(3) 0.0522(19) Uani 1 1 d . . .
H8A H 0.3138 0.3069 0.8704 0.063 Uiso 1 1 calc R . .
C9 C 0.2417(4) 0.2524(3) 0.8477(3) 0.0431(16) Uani 1 1 d . . .
H9A H 0.2573 0.2152 0.8628 0.052 Uiso 1 1 calc R . .
C10 C 0.1846(4) 0.2528(3) 0.8207(3) 0.0457(17) Uani 1 1 d . . .
H10A H 0.1613 0.2158 0.8180 0.055 Uiso 1 1 calc R . .
C11 C 0.1612(4) 0.3080(3) 0.7974(2) 0.0479(18) Uani 1 1 d . . .
H11A H 0.1229 0.3081 0.7791 0.057 Uiso 1 1 calc R . .
C12 C 0.1963(4) 0.3625(4) 0.8021(3) 0.0467(17) Uani 1 1 d . . .
H12A H 0.1815 0.3994 0.7863 0.056 Uiso 1 1 calc R . .
C13 C 0.7143(4) 0.3773(4) 0.7814(3) 0.054(2) Uani 1 1 d . . .
C14 C 0.7687(5) 0.3647(4) 0.8111(3) 0.056(2) Uani 1 1 d . . .
H14A H 0.7798 0.3937 0.8314 0.067 Uiso 1 1 calc R . .
C15 C 0.8065(4) 0.3072(4) 0.8098(3) 0.0502(18) Uani 1 1 d . . .
H15A H 0.8430 0.2979 0.8292 0.060 Uiso 1 1 calc R . .
C16 C 0.7890(5) 0.2644(4) 0.7792(3) 0.057(2) Uani 1 1 d . . .
H16A H 0.8137 0.2263 0.7783 0.068 Uiso 1 1 calc R . .
C17 C 0.7345(4) 0.2784(4) 0.7501(3) 0.055(2) Uani 1 1 d . . .
H17A H 0.7225 0.2496 0.7300 0.066 Uiso 1 1 calc R . .
C18 C 0.6986(5) 0.3348(4) 0.7510(3) 0.0535(19) Uani 1 1 d . . .
H18A H 0.6631 0.3443 0.7309 0.064 Uiso 1 1 calc R . .
C19 C 0.3921(4) 0.6472(4) 0.7635(3) 0.0535(19) Uani 1 1 d . . .
C20 C 0.3668(4) 0.6726(4) 0.8057(3) 0.0506(18) Uani 1 1 d . . .
H20A H 0.3964 0.6991 0.8186 0.061 Uiso 1 1 calc R . .
C21 C 0.2976(4) 0.6583(4) 0.8285(3) 0.054(2) Uani 1 1 d . . .
H21A H 0.2808 0.6751 0.8572 0.065 Uiso 1 1 calc R . .
C22 C 0.2525(5) 0.6196(4) 0.8098(3) 0.0554(19) Uani 1 1 d . . .
H22A H 0.2050 0.6117 0.8249 0.066 Uiso 1 1 calc R . .
C23 C 0.2788(4) 0.5923(3) 0.7676(3) 0.0480(18) Uani 1 1 d . . .
H23A H 0.2493 0.5653 0.7551 0.058 Uiso 1 1 calc R . .
C24 C 0.3495(4) 0.6057(3) 0.7445(3) 0.0441(16) Uani 1 1 d . . .
H24A H 0.3679 0.5873 0.7168 0.053 Uiso 1 1 calc R . .
C25 C 0.4131(4) 0.4374(4) 0.6681(3) 0.0512(18) Uani 1 1 d . . .
C26 C 0.3461(4) 0.4562(3) 0.6928(3) 0.0523(19) Uani 1 1 d . . .
H26A H 0.3358 0.4473 0.7259 0.063 Uiso 1 1 calc R . .
C27 C 0.2949(4) 0.4883(4) 0.6674(3) 0.0524(19) Uani 1 1 d . . .
H27A H 0.2504 0.5014 0.6833 0.063 Uiso 1 1 calc R . .
C28 C 0.3112(4) 0.5004(4) 0.6184(3) 0.0541(19) Uani 1 1 d . . .
H28A H 0.2774 0.5221 0.6013 0.065 Uiso 1 1 calc R . .
C29 C 0.3772(4) 0.4809(3) 0.5939(3) 0.0456(16) Uani 1 1 d . . .
H29A H 0.3869 0.4887 0.5607 0.055 Uiso 1 1 calc R . .
C30 C 0.4284(4) 0.4497(3) 0.6193(3) 0.0463(17) Uani 1 1 d . . .
H30A H 0.4731 0.4372 0.6033 0.056 Uiso 1 1 calc R . .
C31 C 0.8480(4) 0.4397(4) 0.6192(3) 0.0535(19) Uani 1 1 d . . .
C32 C 0.8315(4) 0.3764(3) 0.6173(3) 0.0475(17) Uani 1 1 d . . .
H32A H 0.7992 0.3558 0.6416 0.057 Uiso 1 1 calc R . .
C33 C 0.8636(4) 0.3460(4) 0.5796(3) 0.0541(19) Uani 1 1 d . . .
H33A H 0.8538 0.3041 0.5790 0.065 Uiso 1 1 calc R . .
C34 C 0.9100(5) 0.3756(4) 0.5427(3) 0.056(2) Uani 1 1 d . . .
H34A H 0.9309 0.3539 0.5172 0.067 Uiso 1 1 calc R . .
C35 C 0.9255(4) 0.4385(4) 0.5437(3) 0.055(2) Uani 1 1 d . . .
H35A H 0.9565 0.4591 0.5186 0.066 Uiso 1 1 calc R . .
C36 C 0.8950(4) 0.4699(4) 0.5816(3) 0.0531(19) Uani 1 1 d . . .
H36A H 0.9058 0.5116 0.5824 0.064 Uiso 1 1 calc R . .
C37 C 0.4786(4) 0.6860(3) 0.6037(2) 0.0453(17) Uani 1 1 d . . .
C38 C 0.4179(4) 0.6470(4) 0.6119(3) 0.0492(18) Uani 1 1 d . . .
H38A H 0.4238 0.6047 0.6204 0.059 Uiso 1 1 calc R . .
C39 C 0.3489(4) 0.6714(3) 0.6072(3) 0.0505(18) Uani 1 1 d . . .
H39A H 0.3086 0.6452 0.6117 0.061 Uiso 1 1 calc R . .
C40 C 0.3394(4) 0.7348(3) 0.5957(3) 0.0483(17) Uani 1 1 d . . .
H40A H 0.2927 0.7511 0.5932 0.058 Uiso 1 1 calc R . .
C41 C 0.4004(4) 0.7743(4) 0.5880(3) 0.056(2) Uani 1 1 d . . .
H41A H 0.3944 0.8167 0.5803 0.067 Uiso 1 1 calc R . .
C42 C 0.4705(4) 0.7488(4) 0.5920(3) 0.054(2) Uani 1 1 d . . .
H42A H 0.5114 0.7743 0.5868 0.065 Uiso 1 1 calc R . .
C43 C 0.6340(4) 0.3441(4) 0.5508(3) 0.0500(18) Uani 1 1 d . . .
C44 C 0.6425(4) 0.3202(4) 0.5974(3) 0.0522(18) Uani 1 1 d . . .
H44A H 0.6789 0.3356 0.6128 0.063 Uiso 1 1 calc R . .
C45 C 0.5963(4) 0.2732(4) 0.6207(3) 0.0497(18) Uani 1 1 d . . .
H45A H 0.6013 0.2570 0.6518 0.060 Uiso 1 1 calc R . .
C46 C 0.5425(4) 0.2508(3) 0.5964(3) 0.0479(17) Uani 1 1 d . . .
H46A H 0.5111 0.2197 0.6117 0.057 Uiso 1 1 calc R . .
C47 C 0.5352(4) 0.2743(3) 0.5501(3) 0.0442(16) Uani 1 1 d . . .
H47A H 0.4994 0.2587 0.5343 0.053 Uiso 1 1 calc R . .
C48 C 0.5813(4) 0.3212(3) 0.5274(3) 0.0477(17) Uani 1 1 d . . .
H48A H 0.5765 0.3372 0.4962 0.057 Uiso 1 1 calc R . .
C49 C 0.9197(4) 0.6405(3) 0.3642(3) 0.0455(16) Uani 1 1 d . . .
C50 C 0.8969(4) 0.5950(4) 0.3383(3) 0.0517(18) Uani 1 1 d . . .
H50A H 0.8513 0.5767 0.3477 0.062 Uiso 1 1 calc R . .
C51 C 0.9415(4) 0.5764(4) 0.2981(3) 0.0535(19) Uani 1 1 d . . .
H51A H 0.9258 0.5459 0.2808 0.064 Uiso 1 1 calc R . .
C52 C 1.0100(5) 0.6040(3) 0.2839(3) 0.0522(19) Uani 1 1 d . . .
H52A H 1.0398 0.5924 0.2568 0.063 Uiso 1 1 calc R . .
C53 C 1.0334(5) 0.6490(4) 0.3107(3) 0.057(2) Uani 1 1 d . . .
H53A H 1.0797 0.6664 0.3021 0.068 Uiso 1 1 calc R . .
C54 C 0.9875(4) 0.6679(4) 0.3503(3) 0.0504(18) Uani 1 1 d . . .
H54A H 1.0024 0.6990 0.3674 0.061 Uiso 1 1 calc R . .
C55 C 0.7930(4) 1.0014(3) 0.8941(3) 0.0490(18) Uani 1 1 d . . .
C56 C 0.7178(4) 1.0068(3) 0.8987(2) 0.0432(16) Uani 1 1 d . . .
H56A H 0.6892 0.9713 0.9056 0.052 Uiso 1 1 calc R . .
C57 C 0.6839(4) 1.0648(3) 0.8930(2) 0.0408(15) Uani 1 1 d . . .
H57A H 0.6330 1.0683 0.8954 0.049 Uiso 1 1 calc R . .
C58 C 0.7282(4) 1.1181(3) 0.8836(3) 0.0447(16) Uani 1 1 d . . .
H58A H 0.7064 1.1573 0.8800 0.054 Uiso 1 1 calc R . .
C59 C 0.8034(4) 1.1128(3) 0.8797(2) 0.0433(16) Uani 1 1 d . . .
H59A H 0.8321 1.1482 0.8734 0.052 Uiso 1 1 calc R . .
C60 C 0.8365(4) 1.0544(3) 0.8852(3) 0.0470(17) Uani 1 1 d . . .
H60A H 0.8873 1.0507 0.8829 0.056 Uiso 1 1 calc R . .
C61 C 1.1942(4) 0.9459(3) 0.9612(3) 0.0510(19) Uani 1 1 d . . .
C62 C 1.1752(4) 0.9903(4) 0.9260(3) 0.0500(18) Uani 1 1 d . . .
H62A H 1.1300 0.9883 0.9150 0.060 Uiso 1 1 calc R . .
C63 C 1.2235(4) 1.0374(3) 0.9074(3) 0.0449(16) Uani 1 1 d . . .
H63A H 1.2108 1.0670 0.8838 0.054 Uiso 1 1 calc R . .
C64 C 1.2919(4) 1.0406(3) 0.9241(3) 0.0463(17) Uani 1 1 d . . .
H64A H 1.3243 1.0726 0.9122 0.056 Uiso 1 1 calc R . .
C65 C 1.3099(4) 0.9951(3) 0.9583(3) 0.0505(18) Uani 1 1 d . . .
H65A H 1.3557 0.9960 0.9686 0.061 Uiso 1 1 calc R . .
C66 C 1.2618(4) 0.9484(4) 0.9777(3) 0.0452(17) Uani 1 1 d . . .
H66A H 1.2745 0.9190 1.0016 0.054 Uiso 1 1 calc R . .
C67 C 0.9575(4) 0.6018(4) 1.0867(3) 0.057(2) Uani 1 1 d . . .
C68 C 0.9629(5) 0.5491(4) 1.0612(3) 0.055(2) Uani 1 1 d . . .
H68A H 0.9387 0.5473 1.0346 0.066 Uiso 1 1 calc R . .
C69 C 1.0058(4) 0.4993(4) 1.0769(3) 0.0523(19) Uani 1 1 d . . .
H69A H 1.0103 0.4637 1.0604 0.063 Uiso 1 1 calc R . .
C70 C 1.0422(4) 0.5021(4) 1.1170(3) 0.0517(19) Uani 1 1 d . . .
H70A H 1.0703 0.4685 1.1273 0.062 Uiso 1 1 calc R . .
C71 C 1.0360(4) 0.5548(4) 1.1410(3) 0.058(2) Uani 1 1 d . . .
H71A H 1.0606 0.5568 1.1674 0.070 Uiso 1 1 calc R . .
C72 C 0.9935(4) 0.6055(4) 1.1264(3) 0.054(2) Uani 1 1 d . . .
H72A H 0.9894 0.6410 1.1429 0.065 Uiso 1 1 calc R . .
C73 C 0.8080(4) 1.0760(4) 0.7236(3) 0.0547(19) Uani 1 1 d . . .
C74 C 0.7563(4) 1.0848(4) 0.6915(3) 0.0536(19) Uani 1 1 d . . .
H74A H 0.7195 1.0557 0.6925 0.064 Uiso 1 1 calc R . .
C75 C 0.7596(4) 1.1358(3) 0.6587(3) 0.0538(19) Uani 1 1 d . . .
H75A H 0.7243 1.1415 0.6380 0.065 Uiso 1 1 calc R . .
C76 C 0.8160(5) 1.1800(4) 0.6559(3) 0.056(2) Uani 1 1 d . . .
H76A H 0.8186 1.2143 0.6333 0.067 Uiso 1 1 calc R . .
C77 C 0.8673(4) 1.1714(4) 0.6876(3) 0.0506(19) Uani 1 1 d . . .
H77A H 0.9046 1.2001 0.6864 0.061 Uiso 1 1 calc R . .
C78 C 0.8631(4) 1.1194(3) 0.7212(3) 0.0440(16) Uani 1 1 d . . .
H78A H 0.8978 1.1138 0.7423 0.053 Uiso 1 1 calc R . .
C79 C 1.0670(4) 1.1123(4) 0.8038(3) 0.0535(19) Uani 1 1 d . . .
C80 C 1.0491(4) 1.1562(4) 0.7680(3) 0.056(2) Uani 1 1 d . . .
H80A H 1.0644 1.1506 0.7359 0.067 Uiso 1 1 calc R . .
C81 C 1.0083(4) 1.2085(4) 0.7806(3) 0.054(2) Uani 1 1 d . . .
H81A H 0.9966 1.2383 0.7568 0.064 Uiso 1 1 calc R . .
C82 C 0.9852(4) 1.2165(4) 0.8283(3) 0.0527(19) Uani 1 1 d . . .
H82A H 0.9571 1.2513 0.8364 0.063 Uiso 1 1 calc R . .
C83 C 1.0031(4) 1.1735(3) 0.8639(3) 0.0438(16) Uani 1 1 d . . .
H83A H 0.9882 1.1798 0.8959 0.053 Uiso 1 1 calc R . .
C84 C 1.0441(4) 1.1201(4) 0.8521(3) 0.0527(19) Uani 1 1 d . . .
H84A H 1.0557 1.0905 0.8760 0.063 Uiso 1 1 calc R . .
C85 C 1.1294(4) 0.7444(4) 0.8672(3) 0.054(2) Uani 1 1 d . . .
C86 C 1.1153(4) 0.6890(4) 0.8960(3) 0.0507(18) Uani 1 1 d . . .
H86A H 1.0799 0.6621 0.8895 0.061 Uiso 1 1 calc R . .
C87 C 1.1541(4) 0.6737(4) 0.9345(3) 0.0524(19) Uani 1 1 d . . .
H87A H 1.1449 0.6368 0.9540 0.063 Uiso 1 1 calc R . .
C88 C 1.2068(5) 0.7149(4) 0.9433(3) 0.057(2) Uani 1 1 d . . .
H88A H 1.2326 0.7052 0.9692 0.069 Uiso 1 1 calc R . .
C89 C 1.2219(5) 0.7697(4) 0.9146(3) 0.061(2) Uani 1 1 d . . .
H89A H 1.2578 0.7963 0.9209 0.073 Uiso 1 1 calc R . .
C90 C 1.1830(4) 0.7847(4) 0.8761(3) 0.054(2) Uani 1 1 d . . .
H90A H 1.1927 0.8214 0.8564 0.065 Uiso 1 1 calc R . .
C91 C 0.8485(4) 1.1108(3) 0.5180(2) 0.0445(16) Uani 1 1 d . . .
C92 C 0.7802(4) 1.0869(4) 0.5146(3) 0.0490(18) Uani 1 1 d . . .
H92A H 0.7744 1.0445 0.5134 0.059 Uiso 1 1 calc R . .
C93 C 0.7203(4) 1.1276(3) 0.5131(3) 0.0494(18) Uani 1 1 d . . .
H93A H 0.6745 1.1122 0.5100 0.059 Uiso 1 1 calc R . .
C94 C 0.7283(4) 1.1900(3) 0.5160(3) 0.0534(19) Uani 1 1 d . . .
H94A H 0.6876 1.2164 0.5162 0.064 Uiso 1 1 calc R . .
C95 C 0.7974(4) 1.2142(4) 0.5188(3) 0.055(2) Uani 1 1 d . . .
H95A H 0.8032 1.2566 0.5200 0.066 Uiso 1 1 calc R . .
C96 C 0.8567(5) 1.1740(4) 0.5198(3) 0.058(2) Uani 1 1 d . . .
H96A H 0.9028 1.1897 0.5217 0.069 Uiso 1 1 calc R . .
C97 C 1.2426(4) 1.1963(4) 0.6329(3) 0.0525(19) Uani 1 1 d . . .
C98 C 1.2945(4) 1.2242(3) 0.5966(3) 0.0520(18) Uani 1 1 d . . .
H98A H 1.3069 1.2062 0.5680 0.062 Uiso 1 1 calc R . .
C99 C 1.3269(4) 1.2789(4) 0.6042(3) 0.0496(18) Uani 1 1 d . . .
H99A H 1.3614 1.2976 0.5803 0.059 Uiso 1 1 calc R . .
C100 C 1.3088(4) 1.3066(3) 0.6468(3) 0.0491(17) Uani 1 1 d . . .
H10B H 1.3297 1.3441 0.6512 0.059 Uiso 1 1 calc R . .
C101 C 1.2583(4) 1.2768(3) 0.6832(3) 0.0460(17) Uani 1 1 d . . .
H10C H 1.2480 1.2933 0.7127 0.055 Uiso 1 1 calc R . .
C102 C 1.2240(4) 1.2231(3) 0.6753(3) 0.0488(17) Uani 1 1 d . . .
H10D H 1.1883 1.2050 0.6987 0.059 Uiso 1 1 calc R . .
C103 C 1.1821(4) 0.8532(3) 0.7180(3) 0.0455(17) Uani 1 1 d . . .
C104 C 1.2177(4) 0.8926(4) 0.7439(3) 0.0502(18) Uani 1 1 d . . .
H10E H 1.1966 0.9302 0.7525 0.060 Uiso 1 1 calc R . .
C105 C 1.2871(4) 0.8730(4) 0.7564(3) 0.0546(19) Uani 1 1 d . . .
H10F H 1.3123 0.8978 0.7738 0.065 Uiso 1 1 calc R . .
C106 C 1.3175(4) 0.8172(3) 0.7431(3) 0.0491(18) Uani 1 1 d . . .
H10G H 1.3633 0.8050 0.7514 0.059 Uiso 1 1 calc R . .
C107 C 1.2808(4) 0.7786(4) 0.7173(3) 0.056(2) Uani 1 1 d . . .
H10H H 1.3018 0.7411 0.7084 0.067 Uiso 1 1 calc R . .
C108 C 1.2119(4) 0.7971(4) 0.7051(3) 0.055(2) Uani 1 1 d . . .
H10I H 1.1863 0.7718 0.6883 0.066 Uiso 1 1 calc R . .
C109 C 0.4123(4) 0.4504(3) 0.8435(3) 0.0452(17) Uani 1 1 d . . .
C110 C 0.3914(4) 0.5034(3) 0.8668(2) 0.0401(15) Uani 1 1 d . . .
H11B H 0.3432 0.5179 0.8680 0.048 Uiso 1 1 calc R . .
C111 C 0.4413(4) 0.5348(3) 0.8882(2) 0.0387(15) Uani 1 1 d . . .
C112 C 0.5122(4) 0.5127(3) 0.8870(2) 0.0429(16) Uani 1 1 d . . .
H11C H 0.5457 0.5333 0.9016 0.051 Uiso 1 1 calc R . .
C113 C 0.5343(4) 0.4595(3) 0.8639(2) 0.0390(15) Uani 1 1 d . . .
C114 C 0.4841(4) 0.4288(3) 0.8430(3) 0.0454(17) Uani 1 1 d . . .
H11D H 0.4986 0.3930 0.8282 0.055 Uiso 1 1 calc R . .
C115 C 0.5653(4) 0.4690(4) 0.6861(3) 0.053(2) Uani 1 1 d . . .
C116 C 0.5385(4) 0.5047(4) 0.7233(3) 0.0504(19) Uani 1 1 d . . .
H11E H 0.4955 0.4931 0.7433 0.061 Uiso 1 1 calc R . .
C117 C 0.5751(3) 0.5569(3) 0.7310(2) 0.0394(15) Uani 1 1 d . . .
C118 C 0.6390(4) 0.5757(3) 0.7008(3) 0.0439(16) Uani 1 1 d . . .
H11F H 0.6629 0.6117 0.7055 0.053 Uiso 1 1 calc R . .
C119 C 0.6664(4) 0.5402(3) 0.6637(3) 0.0437(16) Uani 1 1 d . . .
C120 C 0.6304(4) 0.4872(3) 0.6562(2) 0.0410(15) Uani 1 1 d . . .
H12B H 0.6492 0.4635 0.6314 0.049 Uiso 1 1 calc R . .
C121 C 0.6805(4) 0.5070(3) 0.5194(3) 0.0490(19) Uani 1 1 d . . .
C122 C 0.6375(4) 0.5598(3) 0.5290(3) 0.0508(19) Uani 1 1 d . . .
H12C H 0.5884 0.5555 0.5419 0.061 Uiso 1 1 calc R . .
C123 C 0.6680(4) 0.6183(3) 0.5193(3) 0.0420(16) Uani 1 1 d . . .
C124 C 0.7411(4) 0.6253(4) 0.5002(3) 0.054(2) Uani 1 1 d . . .
H12D H 0.7613 0.6648 0.4937 0.065 Uiso 1 1 calc R . .
C125 C 0.7844(4) 0.5724(4) 0.4909(3) 0.0532(19) Uani 1 1 d . . .
C126 C 0.7533(4) 0.5139(4) 0.5010(3) 0.0501(19) Uani 1 1 d . . .
H12E H 0.7822 0.4787 0.4954 0.060 Uiso 1 1 calc R . .
C127 C 1.0130(4) 0.8722(4) 0.9873(3) 0.0540(19) Uani 1 1 d . . .
C128 C 1.0216(5) 0.8083(4) 0.9922(3) 0.0521(18) Uani 1 1 d . . .
H12F H 1.0679 0.7906 0.9937 0.063 Uiso 1 1 calc R . .
C129 C 0.9595(4) 0.7700(4) 0.9950(3) 0.0520(19) Uani 1 1 d . . .
C130 C 0.8913(5) 0.7985(4) 0.9914(3) 0.056(2) Uani 1 1 d . . .
H13A H 0.8502 0.7738 0.9928 0.068 Uiso 1 1 calc R . .
C131 C 0.8835(4) 0.8622(3) 0.9859(3) 0.0475(18) Uani 1 1 d . . .
C132 C 0.9455(4) 0.8993(3) 0.9840(3) 0.0457(17) Uani 1 1 d . . .
H13B H 0.9408 0.9424 0.9806 0.055 Uiso 1 1 calc R . .
C133 C 1.0399(4) 0.9675(3) 0.8132(3) 0.0499(18) Uani 1 1 d . . .
C134 C 1.0316(4) 0.9118(3) 0.8397(3) 0.0531(19) Uani 1 1 d . . .
H13C H 1.0600 0.9026 0.8643 0.064 Uiso 1 1 calc R . .
C135 C 0.9816(4) 0.8681(3) 0.8310(3) 0.0470(18) Uani 1 1 d . . .
C136 C 0.9397(4) 0.8814(3) 0.7943(2) 0.0435(16) Uani 1 1 d . . .
H13D H 0.9064 0.8525 0.7881 0.052 Uiso 1 1 calc R . .
C137 C 0.9474(4) 0.9393(3) 0.7663(3) 0.0427(16) Uani 1 1 d . . .
C138 C 0.9973(4) 0.9810(4) 0.7760(3) 0.0464(17) Uani 1 1 d . . .
H13E H 1.0029 1.0190 0.7575 0.056 Uiso 1 1 calc R . .
C139 C 1.1047(4) 1.0804(4) 0.6303(3) 0.053(2) Uani 1 1 d . . .
C140 C 1.1380(4) 1.0231(3) 0.6290(2) 0.0462(17) Uani 1 1 d . . .
H14B H 1.1870 1.0187 0.6336 0.055 Uiso 1 1 calc R . .
C141 C 1.0997(4) 0.9718(3) 0.6208(3) 0.0480(17) Uani 1 1 d . . .
C142 C 1.0256(4) 0.9780(4) 0.6133(3) 0.053(2) Uani 1 1 d . . .
H14C H 0.9995 0.9436 0.6079 0.064 Uiso 1 1 calc R . .
C143 C 0.9923(4) 1.0360(4) 0.6139(3) 0.056(2) Uani 1 1 d . . .
C144 C 1.0306(4) 1.0875(4) 0.6230(3) 0.0506(18) Uani 1 1 d . . .
H14D H 1.0075 1.1262 0.6243 0.061 Uiso 1 1 calc R . .
C145 C 0.5120(4) 0.6255(3) 0.9583(3) 0.0466(17) Uani 1 1 d . . .
C146 C 0.4046(4) 0.5597(3) 0.9978(3) 0.0444(16) Uani 1 1 d . . .
H14E H 0.4357 0.5502 1.0227 0.053 Uiso 1 1 calc R . .
H14F H 0.3896 0.5206 0.9880 0.053 Uiso 1 1 calc R . .
C147 C 0.4144(4) 0.5930(3) 0.9117(3) 0.0471(17) Uani 1 1 d . . .
H14G H 0.4277 0.6296 0.8898 0.056 Uiso 1 1 calc R . .
H14H H 0.3613 0.5923 0.9194 0.056 Uiso 1 1 calc R . .
C148 C 0.2931(4) 0.4218(3) 0.8404(3) 0.0509(18) Uani 1 1 d . . .
H14I H 0.2730 0.4588 0.8246 0.061 Uiso 1 1 calc R . .
H14J H 0.2864 0.4256 0.8746 0.061 Uiso 1 1 calc R . .
C149 C 0.6135(4) 0.4354(4) 0.8656(3) 0.0526(19) Uani 1 1 d . . .
H14K H 0.6272 0.4413 0.8968 0.063 Uiso 1 1 calc R . .
H14L H 0.6150 0.3911 0.8622 0.063 Uiso 1 1 calc R . .
C150 C 0.7135(4) 0.5148(4) 0.8349(3) 0.0530(19) Uani 1 1 d . . .
C151 C 0.6739(4) 0.4396(3) 0.7814(3) 0.0471(17) Uani 1 1 d . . .
H15B H 0.6989 0.4684 0.7563 0.056 Uiso 1 1 calc R . .
H15C H 0.6246 0.4340 0.7739 0.056 Uiso 1 1 calc R . .
C152 C 0.5678(4) 0.7038(3) 0.7746(3) 0.0477(17) Uani 1 1 d . . .
C153 C 0.4668(4) 0.6650(4) 0.7349(3) 0.0457(17) Uani 1 1 d . . .
H15D H 0.4757 0.6398 0.7079 0.055 Uiso 1 1 calc R . .
H15E H 0.4643 0.7081 0.7220 0.055 Uiso 1 1 calc R . .
C154 C 0.5497(4) 0.5918(3) 0.7758(3) 0.0442(16) Uani 1 1 d . . .
H15F H 0.5079 0.5707 0.7947 0.053 Uiso 1 1 calc R . .
H15G H 0.5890 0.5913 0.7955 0.053 Uiso 1 1 calc R . .
C155 C 0.4662(4) 0.3983(3) 0.6979(3) 0.0447(16) Uani 1 1 d . . .
H15H H 0.4565 0.4076 0.7312 0.054 Uiso 1 1 calc R . .
H15I H 0.4574 0.3544 0.6968 0.054 Uiso 1 1 calc R . .
C156 C 0.7365(4) 0.5562(4) 0.6294(3) 0.0485(17) Uani 1 1 d . . .
H15J H 0.7374 0.5344 0.6009 0.058 Uiso 1 1 calc R . .
H15K H 0.7373 0.6005 0.6198 0.058 Uiso 1 1 calc R . .
C157 C 0.8439(4) 0.5808(3) 0.6677(2) 0.0457(17) Uani 1 1 d . . .
C158 C 0.8146(4) 0.4693(3) 0.6637(3) 0.0496(18) Uani 1 1 d . . .
H15L H 0.7683 0.4494 0.6764 0.060 Uiso 1 1 calc R . .
H15M H 0.8472 0.4627 0.6880 0.060 Uiso 1 1 calc R . .
C159 C 0.6601(4) 0.7298(3) 0.5965(3) 0.0496(18) Uani 1 1 d . . .
C160 C 0.5528(4) 0.6589(3) 0.6124(3) 0.0477(17) Uani 1 1 d . . .
H16B H 0.5588 0.6619 0.6457 0.057 Uiso 1 1 calc R . .
H16C H 0.5540 0.6152 0.6071 0.057 Uiso 1 1 calc R . .
C161 C 0.6226(4) 0.6761(4) 0.5284(3) 0.0488(17) Uani 1 1 d . . .
H16D H 0.5742 0.6709 0.5196 0.059 Uiso 1 1 calc R . .
H16E H 0.6453 0.7112 0.5083 0.059 Uiso 1 1 calc R . .
C162 C 0.6846(4) 0.3939(4) 0.5259(3) 0.0521(19) Uani 1 1 d . . .
H16F H 0.7297 0.3934 0.5402 0.063 Uiso 1 1 calc R . .
H16G H 0.6967 0.3880 0.4921 0.063 Uiso 1 1 calc R . .
C163 C 0.8668(4) 0.5788(3) 0.4715(3) 0.0474(17) Uani 1 1 d . . .
H16H H 0.8955 0.5653 0.4970 0.057 Uiso 1 1 calc R . .
H16I H 0.8791 0.5518 0.4459 0.057 Uiso 1 1 calc R . .
C164 C 0.9099(4) 0.6839(3) 0.4819(2) 0.0435(16) Uani 1 1 d . . .
C165 C 0.8640(4) 0.6597(3) 0.4043(2) 0.0403(15) Uani 1 1 d . . .
H16J H 0.8176 0.6400 0.4026 0.048 Uiso 1 1 calc R . .
H16K H 0.8564 0.7043 0.4000 0.048 Uiso 1 1 calc R . .
C166 C 0.7529(4) 0.8467(3) 0.9155(2) 0.0447(17) Uani 1 1 d . . .
C167 C 0.8333(4) 0.9384(3) 0.8947(2) 0.0390(15) Uani 1 1 d . . .
H16L H 0.8388 0.9244 0.8627 0.047 Uiso 1 1 calc R . .
H16M H 0.8821 0.9437 0.9030 0.047 Uiso 1 1 calc R . .
C168 C 0.8097(4) 0.8920(3) 0.9807(2) 0.0429(16) Uani 1 1 d . . .
H16N H 0.8097 0.9349 0.9880 0.052 Uiso 1 1 calc R . .
H16O H 0.7718 0.8702 1.0029 0.052 Uiso 1 1 calc R . .
C169 C 1.1464(4) 0.8896(4) 0.9829(3) 0.0541(19) Uani 1 1 d . . .
H16P H 1.1537 0.8556 0.9625 0.065 Uiso 1 1 calc R . .
H16Q H 1.1578 0.8750 1.0146 0.065 Uiso 1 1 calc R . .
C170 C 0.9734(4) 0.7008(3) 0.9954(3) 0.0453(18) Uani 1 1 d . . .
H17B H 0.9851 0.6899 0.9627 0.054 Uiso 1 1 calc R . .
H17C H 1.0153 0.6897 1.0120 0.054 Uiso 1 1 calc R . .
C171 C 0.8557(4) 0.6480(3) 0.9954(2) 0.0430(16) Uani 1 1 d . . .
C172 C 0.9059(4) 0.6543(3) 1.0730(3) 0.0464(17) Uani 1 1 d . . .
H17D H 0.8561 0.6440 1.0872 0.056 Uiso 1 1 calc R . .
H17E H 0.9193 0.6921 1.0857 0.056 Uiso 1 1 calc R . .
C173 C 0.7736(4) 0.9173(3) 0.7358(2) 0.0474(17) Uani 1 1 d . . .
C174 C 0.8078(4) 1.0208(3) 0.7627(2) 0.0446(16) Uani 1 1 d . . .
H17F H 0.8433 1.0282 0.7839 0.054 Uiso 1 1 calc R . .
H17G H 0.7597 1.0176 0.7817 0.054 Uiso 1 1 calc R . .
C175 C 0.9055(4) 0.9536(4) 0.7245(3) 0.0544(19) Uani 1 1 d . . .
H17H H 0.9238 0.9917 0.7062 0.065 Uiso 1 1 calc R . .
H17I H 0.9130 0.9203 0.7035 0.065 Uiso 1 1 calc R . .
C176 C 1.1163(4) 1.0586(3) 0.7927(3) 0.054(2) Uani 1 1 d . . .
H17J H 1.1166 1.0514 0.7593 0.064 Uiso 1 1 calc R . .
H17K H 1.1659 1.0690 0.7970 0.064 Uiso 1 1 calc R . .
C177 C 0.9725(4) 0.8048(3) 0.8618(3) 0.0456(17) Uani 1 1 d . . .
H17L H 0.9931 0.8068 0.8914 0.055 Uiso 1 1 calc R . .
H17M H 0.9208 0.7948 0.8698 0.055 Uiso 1 1 calc R . .
C178 C 0.9739(4) 0.7123(4) 0.8146(3) 0.0516(19) Uani 1 1 d . . .
C179 C 1.0912(4) 0.7606(4) 0.8228(3) 0.0488(18) Uani 1 1 d . . .
H17N H 1.1030 0.8030 0.8101 0.059 Uiso 1 1 calc R . .
H17O H 1.1101 0.7335 0.7983 0.059 Uiso 1 1 calc R . .
C180 C 0.8795(4) 0.9609(4) 0.5565(3) 0.0509(18) Uani 1 1 d . . .
C181 C 0.9159(4) 1.0669(3) 0.5179(3) 0.0504(18) Uani 1 1 d . . .
H18B H 0.9236 1.0461 0.4886 0.060 Uiso 1 1 calc R . .
H18C H 0.9596 1.0902 0.5200 0.060 Uiso 1 1 calc R . .
C182 C 0.9110(4) 1.0448(4) 0.6070(3) 0.0510(18) Uani 1 1 d . . .
H18D H 0.8800 1.0221 0.6332 0.061 Uiso 1 1 calc R . .
H18E H 0.8974 1.0885 0.6066 0.061 Uiso 1 1 calc R . .
C183 C 1.2110(4) 1.1340(4) 0.6280(3) 0.0543(19) Uani 1 1 d . . .
H18F H 1.2229 1.1240 0.5950 0.065 Uiso 1 1 calc R . .
H18G H 1.2333 1.1024 0.6483 0.065 Uiso 1 1 calc R . .
C184 C 1.1338(4) 0.9068(4) 0.6196(3) 0.055(2) Uani 1 1 d . . .
H18H H 1.1320 0.8924 0.5883 0.066 Uiso 1 1 calc R . .
H18I H 1.1850 0.9089 0.6241 0.066 Uiso 1 1 calc R . .
C185 C 1.0477(4) 0.8199(3) 0.6471(3) 0.0452(18) Uani 1 1 d . . .
C186 C 1.1078(4) 0.8712(3) 0.7067(3) 0.0456(17) Uani 1 1 d . . .
H18J H 1.0995 0.9149 0.7113 0.055 Uiso 1 1 calc R . .
H18K H 1.0719 0.8476 0.7292 0.055 Uiso 1 1 calc R . .
C187 C 0.1085(4) 0.6294(4) 0.6230(3) 0.0526(19) Uani 1 1 d . . .
H18L H 0.0588 0.6456 0.6320 0.063 Uiso 1 1 calc R . .
C188 C 0.4744(5) 0.9554(4) 0.6084(3) 0.061(2) Uani 1 1 d . . .
H18M H 0.4955 0.9905 0.6212 0.074 Uiso 1 1 calc R . .
C189 C 0.4456(4) 0.8587(4) 0.9180(3) 0.056(2) Uani 1 1 d . . .
H18N H 0.4080 0.8914 0.9214 0.067 Uiso 1 1 calc R . .
Cl1 Cl 0.15335(10) 0.62559(9) 0.67186(7) 0.0519(4) Uani 1 1 d . . .
Cl2 Cl 0.15379(9) 0.68138(8) 0.57889(7) 0.0469(4) Uani 1 1 d . . .
Cl3 Cl 0.10165(10) 0.56029(9) 0.60007(7) 0.0505(4) Uani 1 1 d . . .
Cl4 Cl 0.41326(11) 0.80027(10) 0.88947(8) 0.0603(5) Uani 1 1 d . . .
Cl5 Cl 0.52255(11) 0.88931(9) 0.88392(7) 0.0546(4) Uani 1 1 d . . .
Cl6 Cl 0.46708(11) 0.83276(9) 0.97401(8) 0.0591(5) Uani 1 1 d . . .
Cl7 Cl 0.39899(12) 0.98225(9) 0.58100(7) 0.0595(5) Uani 1 1 d . . .
Cl8 Cl 0.44372(11) 0.90220(10) 0.65517(7) 0.0613(5) Uani 1 1 d . . .
Cl9 Cl 0.53818(11) 0.92722(9) 0.56647(7) 0.0560(5) Uani 1 1 d . . .
N1 N 0.4479(3) 0.5956(3) 0.9557(2) 0.0435(13) Uani 1 1 d . . .
N2 N 0.6690(3) 0.4672(3) 0.8275(2) 0.0417(13) Uani 1 1 d . . .
N3 N 0.5289(3) 0.6574(3) 0.7620(2) 0.0469(14) Uani 1 1 d . . .
N4 N 0.8016(3) 0.5383(3) 0.6533(2) 0.0471(14) Uani 1 1 d . . .
N5 N 0.6151(3) 0.6902(3) 0.5814(2) 0.0540(16) Uani 1 1 d . . .
N6 N 0.8862(3) 0.6427(3) 0.4532(2) 0.0535(16) Uani 1 1 d . . .
N7 N 0.7940(3) 0.8891(3) 0.9296(2) 0.0482(14) Uani 1 1 d . . .
N8 N 0.9091(3) 0.6654(3) 1.0193(2) 0.0510(15) Uani 1 1 d . . .
N9 N 0.8264(3) 0.9608(3) 0.7408(2) 0.0462(14) Uani 1 1 d . . .
N10 N 1.0127(3) 0.7546(3) 0.8326(2) 0.0473(14) Uani 1 1 d . . .
N11 N 0.9010(3) 1.0206(3) 0.5600(2) 0.0437(13) Uani 1 1 d . . .
N12 N 1.0956(3) 0.8610(3) 0.6573(2) 0.0476(14) Uani 1 1 d . . .
O1 O 0.3677(3) 0.4156(2) 0.82348(17) 0.0479(12) Uani 1 1 d . . .
O2 O 0.5400(3) 0.4117(2) 0.67980(17) 0.0488(12) Uani 1 1 d . . .
O3 O 0.6452(3) 0.4518(2) 0.53213(18) 0.0502(12) Uani 1 1 d . . .
O4 O 1.0708(3) 0.9137(2) 0.98538(17) 0.0502(12) Uani 1 1 d . . .
O5 O 1.0953(3) 1.0023(2) 0.82204(19) 0.0555(13) Uani 1 1 d . . .
O6 O 1.1367(3) 1.1332(2) 0.64042(17) 0.0489(12) Uani 1 1 d . . .
O1W O 0.4690(3) 0.9088(2) 0.50255(18) 0.0551(13) Uani 1 1 d . . .
H1WB H 0.4340 0.8933 0.5226 0.083 Uiso 1 1 d R . .
H1WC H 0.4572 0.9453 0.4921 0.083 Uiso 1 1 d R . .
O2W O 0.3870(7) 0.1408(6) 0.7971(4) 0.054(3) Uani 0.40 1 d P . .
H13G H 0.4200 0.1130 0.7921 0.064 Uiso 0.40 1 d PR . .
H13F H 0.4045 0.1762 0.7863 0.081 Uiso 0.40 1 d PR . .
O3W O 0.3479(7) 0.0078(6) 0.7894(4) 0.052(3) Uani 0.40 1 d P . .
H3WA H 0.3258 -0.0056 0.8167 0.063 Uiso 0.40 1 d PR . .
H3WB H 0.3167 0.0201 0.7709 0.079 Uiso 0.40 1 d PR . .
O4W O 0.4090(7) 0.2194(6) 0.9275(4) 0.052(3) Uani 0.40 1 d P . .
H4WA H 0.3776 0.2160 0.9527 0.079 Uiso 0.40 1 d PR . .
H4WC H 0.4053 0.2553 0.9129 0.079 Uiso 0.40 1 d PR . .
O5W O 0.4461(3) 0.0974(2) 0.00108(18) 0.0502(12) Uani 1 1 d . . .
H5WD H 0.4449 0.1013 0.0308 0.060 Uiso 1 1 d R . .
H5WB H 0.4766 0.0688 -0.0070 0.075 Uiso 1 1 d R . .
O6W O 0.1247(7) 0.4936(6) 0.8002(4) 0.052(3) Uani 0.40 1 d P . .
H6WA H 0.0946 0.5239 0.7982 0.077 Uiso 0.40 1 d PR . .
H6WC H 0.1634 0.5058 0.8098 0.077 Uiso 0.40 1 d PR . .
O7W O 0.5954(3) 0.1733(2) 0.74356(18) 0.0517(12) Uani 1 1 d . . .
H7E H 0.5610 0.1588 0.7308 0.062 Uiso 1 1 d R . .
H7F H 0.6151 0.1442 0.7600 0.077 Uiso 1 1 d R . .
O8W O 0.3611(7) 0.0405(6) 0.6826(5) 0.054(3) Uani 0.40 1 d P . .
H8WB H 0.3710 0.0732 0.6638 0.065 Uiso 0.40 1 d PR . .
H8WA H 0.3703 0.0085 0.6673 0.081 Uiso 0.40 1 d PR . .
O9W O 0.5653(6) 0.2578(5) 0.8448(4) 0.035(2) Uani 0.40 1 d P . .
H9WB H 0.5937 0.2727 0.8203 0.052 Uiso 0.40 1 d PR . .
H9WC H 0.5899 0.2348 0.8630 0.052 Uiso 0.40 1 d PR . .
O10W O 0.3263(9) 0.1026(8) 0.5130(5) 0.049(4) Uani 0.30 1 d P . .
H10Y H 0.3433 0.1128 0.5376 0.059 Uiso 0.30 1 d PR . .
H10P H 0.2803 0.0968 0.5198 0.074 Uiso 0.30 1 d PR . .
O11W O 0.5833(10) 0.0179(8) 0.6618(7) 0.059(5) Uani 0.30 1 d P . .
H11Y H 0.5759 0.0223 0.6917 0.070 Uiso 0.30 1 d PR . .
H11X H 0.6301 0.0361 0.6479 0.070 Uiso 0.30 1 d PR . .
O12W O 0.5380(7) 0.1835(6) 0.8261(5) 0.059(3) Uani 0.40 1 d P . .
H12X H 0.5245 0.1982 0.7997 0.071 Uiso 0.40 1 d PR . .
H12Z H 0.4972 0.1671 0.8378 0.071 Uiso 0.40 1 d PR . .
O13W O 0.4866(9) 0.0609(8) 0.8005(6) 0.050(4) Uani 0.30 1 d P . .
H13H H 0.4478 0.0395 0.8034 0.075 Uiso 0.30 1 d PR . .
H13J H 0.5195 0.0400 0.8136 0.075 Uiso 0.30 1 d PR . .
O14W O 0.4571(10) 0.2215(8) 0.7128(7) 0.061(5) Uani 0.30 1 d P . .
H14M H 0.4177 0.2155 0.7014 0.073 Uiso 0.30 1 d PR . .
H14N H 0.4896 0.2359 0.6904 0.073 Uiso 0.30 1 d PR . .
S1 S 0.55485(10) 0.66343(9) 0.90616(7) 0.0476(4) Uani 1 1 d . . .
S2 S 0.54545(11) 0.62053(10) 1.01273(7) 0.0551(5) Uani 1 1 d . . .
S3 S 0.68730(11) 0.54857(9) 0.88682(7) 0.0527(5) Uani 1 1 d . . .
S4 S 0.78526(11) 0.53501(10) 0.79163(7) 0.0549(5) Uani 1 1 d . . .
S5 S 0.92980(11) 0.55282(10) 0.68181(7) 0.0535(5) Uani 1 1 d . . .
S6 S 0.81571(11) 0.65630(9) 0.66883(7) 0.0505(4) Uani 1 1 d . . .
S7 S 0.90671(11) 0.66198(9) 0.54136(7) 0.0526(5) Uani 1 1 d . . .
S8 S 0.94052(12) 0.75457(10) 0.45358(7) 0.0558(5) Uani 1 1 d . . .
S9 S 0.73804(10) 0.75023(9) 0.56040(7) 0.0499(4) Uani 1 1 d . . .
S10 S 0.63220(10) 0.75135(8) 0.65415(7) 0.0454(4) Uani 1 1 d . . .
S11 S 0.52504(11) 0.77679(9) 0.77073(7) 0.0505(4) Uani 1 1 d . . .
S12 S 0.65247(11) 0.68841(9) 0.79127(7) 0.0514(4) Uani 1 1 d . . .
S13 S 0.78491(11) 0.60161(9) 1.02833(7) 0.0534(5) Uani 1 1 d . . .
S14 S 0.86375(10) 0.66507(9) 0.93460(7) 0.0497(4) Uani 1 1 d . . .
S15 S 0.88168(10) 0.72229(8) 0.81356(7) 0.0438(4) Uani 1 1 d . . .
S16 S 1.02392(10) 0.64734(9) 0.79625(7) 0.0482(4) Uani 1 1 d . . .
S17 S 1.01002(11) 0.77069(10) 0.69409(7) 0.0554(5) Uani 1 1 d . . .
S18 S 1.02979(11) 0.82184(9) 0.58890(7) 0.0493(4) Uani 1 1 d . . .
S19 S 0.86815(11) 0.94039(9) 0.50066(8) 0.0541(5) Uani 1 1 d . . .
S20 S 0.85574(12) 0.91365(9) 0.60906(7) 0.0535(5) Uani 1 1 d . . .
S21 S 0.80843(11) 0.84536(9) 0.72193(7) 0.0549(5) Uani 1 1 d . . .
S22 S 0.68427(11) 0.93862(10) 0.74575(7) 0.0535(5) Uani 1 1 d . . .
S23 S 0.73636(11) 0.85558(9) 0.85621(6) 0.0466(4) Uani 1 1 d . . .
S24 S 0.72012(10) 0.78831(8) 0.95720(6) 0.0457(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.05282(17) 0.04997(17) 0.04458(16) -0.00006(13) -0.01041(13) -0.00251(13)
Au2 0.05016(17) 0.04735(16) 0.05335(17) 0.00286(13) -0.00874(13) -0.00704(13)
Au3 0.04982(16) 0.05400(17) 0.04439(16) -0.00855(13) -0.00851(13) -0.00576(13)
Au4 0.04637(15) 0.03781(14) 0.04960(16) -0.00595(12) -0.00170(12) 0.00149(12)
Au5 0.05015(16) 0.04129(15) 0.03976(15) -0.00808(11) -0.00433(12) -0.00368(12)
Au6 0.04818(16) 0.04549(15) 0.04407(16) -0.00802(12) 0.00122(12) -0.01197(12)
Au7 0.05271(17) 0.04216(15) 0.04300(15) -0.00804(12) -0.00245(12) -0.00147(12)
Au8 0.05263(17) 0.05006(17) 0.04796(17) -0.01094(13) -0.01053(13) -0.00310(13)
Au9 0.05803(18) 0.04227(16) 0.05291(18) -0.00495(13) 0.00106(14) -0.00882(13)
Au10 0.04816(16) 0.04895(16) 0.04924(17) -0.01091(13) -0.00999(13) 0.00507(13)
Au11 0.05014(17) 0.05406(18) 0.05011(17) -0.00019(14) -0.00646(14) 0.00062(14)
Au12 0.05159(17) 0.05487(17) 0.04346(16) -0.00855(13) -0.01108(13) 0.00070(13)
C1 0.063(5) 0.034(4) 0.050(4) -0.007(3) 0.011(4) 0.003(3)
C2 0.052(4) 0.049(4) 0.031(3) -0.006(3) 0.005(3) 0.003(3)
C3 0.039(3) 0.032(3) 0.041(4) -0.010(3) -0.010(3) 0.018(3)
C4 0.054(4) 0.041(4) 0.041(4) -0.005(3) 0.004(3) 0.002(3)
C5 0.041(4) 0.045(4) 0.037(4) -0.001(3) -0.006(3) 0.002(3)
C6 0.038(4) 0.054(4) 0.040(4) -0.014(3) -0.001(3) -0.005(3)
C7 0.057(5) 0.056(5) 0.063(5) -0.017(4) -0.020(4) 0.018(4)
C8 0.055(5) 0.059(5) 0.043(4) -0.006(4) -0.012(4) 0.016(4)
C9 0.040(4) 0.039(4) 0.051(4) -0.004(3) -0.007(3) 0.000(3)
C10 0.054(4) 0.040(4) 0.046(4) -0.006(3) -0.011(3) -0.015(3)
C11 0.055(4) 0.048(4) 0.038(4) 0.011(3) -0.009(3) 0.012(3)
C12 0.049(4) 0.048(4) 0.041(4) 0.005(3) -0.004(3) -0.009(3)
C13 0.050(4) 0.057(5) 0.052(5) -0.013(4) 0.014(4) -0.011(4)
C14 0.067(5) 0.052(5) 0.051(5) -0.025(4) -0.005(4) -0.003(4)
C15 0.045(4) 0.051(4) 0.058(5) -0.015(4) -0.010(4) -0.007(3)
C16 0.059(5) 0.063(5) 0.052(5) -0.006(4) -0.016(4) -0.010(4)
C17 0.049(4) 0.058(5) 0.058(5) -0.003(4) -0.012(4) -0.019(4)
C18 0.063(5) 0.050(4) 0.054(5) -0.023(4) -0.014(4) -0.014(4)
C19 0.055(5) 0.060(5) 0.040(4) 0.010(3) 0.005(3) -0.017(4)
C20 0.053(4) 0.054(5) 0.046(4) -0.007(4) -0.009(3) -0.003(4)
C21 0.058(5) 0.055(5) 0.049(4) -0.019(4) 0.004(4) -0.008(4)
C22 0.058(5) 0.058(5) 0.048(4) -0.011(4) 0.001(4) -0.001(4)
C23 0.046(4) 0.051(4) 0.054(4) -0.024(4) -0.020(3) 0.015(3)
C24 0.043(4) 0.036(4) 0.052(4) -0.003(3) 0.000(3) -0.001(3)
C25 0.052(4) 0.048(4) 0.056(5) -0.017(4) -0.005(4) -0.008(3)
C26 0.058(5) 0.039(4) 0.056(5) -0.013(3) 0.015(4) -0.007(4)
C27 0.052(4) 0.056(5) 0.049(4) -0.023(4) 0.006(4) -0.016(4)
C28 0.045(4) 0.064(5) 0.055(5) -0.022(4) 0.000(4) -0.006(4)
C29 0.047(4) 0.039(4) 0.051(4) -0.008(3) -0.005(3) 0.003(3)
C30 0.046(4) 0.045(4) 0.048(4) -0.008(3) -0.008(3) -0.002(3)
C31 0.047(4) 0.057(5) 0.056(5) 0.017(4) -0.019(4) -0.002(4)
C32 0.059(5) 0.049(4) 0.037(4) 0.001(3) -0.017(3) -0.010(4)
C33 0.055(5) 0.053(5) 0.056(5) -0.006(4) -0.015(4) 0.004(4)
C34 0.065(5) 0.050(5) 0.060(5) -0.021(4) -0.028(4) 0.018(4)
C35 0.054(5) 0.062(5) 0.049(5) 0.010(4) -0.012(4) -0.011(4)
C36 0.057(5) 0.054(5) 0.051(5) 0.004(4) -0.016(4) -0.024(4)
C37 0.055(4) 0.047(4) 0.034(4) -0.006(3) -0.009(3) 0.001(3)
C38 0.051(4) 0.053(4) 0.045(4) 0.000(3) -0.010(3) -0.019(4)
C39 0.054(4) 0.042(4) 0.057(5) -0.005(3) -0.013(4) 0.003(3)
C40 0.048(4) 0.039(4) 0.055(5) 0.005(3) -0.004(3) 0.002(3)
C41 0.054(5) 0.069(5) 0.052(5) -0.007(4) -0.027(4) -0.022(4)
C42 0.056(5) 0.058(5) 0.053(5) 0.007(4) -0.026(4) -0.017(4)
C43 0.059(5) 0.050(4) 0.043(4) -0.002(3) -0.015(4) 0.001(4)
C44 0.048(4) 0.051(4) 0.056(5) 0.002(4) -0.005(4) -0.016(3)
C45 0.049(4) 0.058(5) 0.041(4) -0.005(3) -0.004(3) -0.005(4)
C46 0.049(4) 0.037(4) 0.055(5) -0.004(3) 0.000(3) 0.001(3)
C47 0.050(4) 0.041(4) 0.042(4) -0.002(3) -0.007(3) -0.005(3)
C48 0.054(4) 0.043(4) 0.044(4) 0.000(3) 0.000(3) -0.011(3)
C49 0.049(4) 0.045(4) 0.042(4) -0.011(3) -0.002(3) -0.001(3)
C50 0.053(4) 0.058(5) 0.046(4) -0.009(4) -0.008(4) -0.010(4)
C51 0.059(5) 0.046(4) 0.057(5) -0.012(4) -0.005(4) -0.017(4)
C52 0.065(5) 0.042(4) 0.053(5) -0.011(3) -0.017(4) 0.012(4)
C53 0.052(5) 0.067(5) 0.052(5) -0.004(4) -0.010(4) 0.005(4)
C54 0.040(4) 0.060(5) 0.053(5) -0.013(4) -0.012(3) 0.001(3)
C55 0.061(5) 0.032(4) 0.051(4) -0.007(3) 0.003(4) 0.008(3)
C56 0.058(4) 0.038(4) 0.032(3) -0.005(3) -0.001(3) 0.008(3)
C57 0.042(4) 0.041(4) 0.039(4) -0.007(3) -0.001(3) 0.003(3)
C58 0.053(4) 0.037(4) 0.046(4) -0.013(3) -0.006(3) 0.003(3)
C59 0.052(4) 0.040(4) 0.040(4) -0.006(3) -0.012(3) 0.004(3)
C60 0.054(4) 0.045(4) 0.045(4) -0.016(3) -0.008(3) 0.004(3)
C61 0.056(5) 0.042(4) 0.059(5) -0.014(4) -0.016(4) 0.014(3)
C62 0.052(4) 0.057(5) 0.043(4) -0.008(4) -0.014(3) 0.015(4)
C63 0.042(4) 0.044(4) 0.046(4) -0.001(3) -0.001(3) 0.003(3)
C64 0.054(4) 0.037(4) 0.050(4) 0.001(3) -0.015(3) -0.007(3)
C65 0.059(5) 0.045(4) 0.045(4) 0.007(3) -0.005(4) 0.000(4)
C66 0.038(4) 0.060(5) 0.038(4) -0.004(3) -0.006(3) 0.003(3)
C67 0.050(4) 0.054(5) 0.060(5) -0.012(4) 0.015(4) -0.008(4)
C68 0.065(5) 0.052(5) 0.053(5) -0.017(4) -0.015(4) -0.004(4)
C69 0.044(4) 0.047(4) 0.068(5) -0.017(4) -0.006(4) -0.011(3)
C70 0.060(5) 0.045(4) 0.054(5) -0.011(4) -0.015(4) -0.003(4)
C71 0.052(5) 0.068(5) 0.059(5) -0.016(4) -0.014(4) -0.016(4)
C72 0.059(5) 0.052(5) 0.057(5) -0.024(4) -0.015(4) -0.013(4)
C73 0.057(5) 0.060(5) 0.043(4) 0.004(4) 0.005(4) -0.019(4)
C74 0.051(4) 0.062(5) 0.048(4) -0.004(4) -0.008(4) 0.004(4)
C75 0.055(5) 0.042(4) 0.064(5) -0.018(4) 0.003(4) -0.009(3)
C76 0.066(5) 0.052(5) 0.049(5) -0.004(4) -0.004(4) -0.006(4)
C77 0.044(4) 0.058(5) 0.056(5) -0.028(4) -0.014(4) 0.012(4)
C78 0.042(4) 0.037(4) 0.050(4) -0.002(3) 0.001(3) 0.003(3)
C79 0.062(5) 0.056(5) 0.042(4) -0.007(4) -0.005(4) -0.011(4)
C80 0.054(5) 0.049(4) 0.058(5) -0.005(4) 0.020(4) -0.006(4)
C81 0.052(4) 0.051(4) 0.056(5) -0.026(4) 0.017(4) -0.019(4)
C82 0.041(4) 0.054(5) 0.061(5) -0.017(4) 0.011(4) -0.011(3)
C83 0.040(4) 0.043(4) 0.048(4) -0.010(3) -0.002(3) 0.003(3)
C84 0.042(4) 0.053(5) 0.065(5) -0.015(4) -0.010(4) 0.008(3)
C85 0.046(4) 0.060(5) 0.055(5) 0.022(4) -0.020(4) -0.005(4)
C86 0.054(4) 0.060(5) 0.039(4) -0.001(3) -0.009(3) -0.006(4)
C87 0.052(4) 0.045(4) 0.061(5) -0.001(4) -0.017(4) 0.008(4)
C88 0.068(5) 0.053(5) 0.058(5) -0.018(4) -0.030(4) 0.021(4)
C89 0.060(5) 0.074(6) 0.047(5) 0.012(4) -0.015(4) -0.010(4)
C90 0.050(4) 0.066(5) 0.049(4) -0.004(4) -0.013(4) -0.022(4)
C91 0.050(4) 0.046(4) 0.037(4) -0.003(3) -0.006(3) 0.005(3)
C92 0.051(4) 0.057(5) 0.040(4) 0.002(3) -0.011(3) -0.020(4)
C93 0.050(4) 0.045(4) 0.057(5) -0.011(4) -0.021(4) 0.007(3)
C94 0.058(5) 0.041(4) 0.060(5) 0.004(4) -0.011(4) 0.016(4)
C95 0.058(5) 0.064(5) 0.047(4) -0.009(4) -0.011(4) -0.012(4)
C96 0.062(5) 0.056(5) 0.059(5) 0.011(4) -0.030(4) -0.016(4)
C97 0.050(4) 0.061(5) 0.044(4) -0.001(4) -0.004(3) 0.001(4)
C98 0.047(4) 0.046(4) 0.064(5) 0.002(4) -0.012(4) -0.008(3)
C99 0.046(4) 0.059(5) 0.044(4) -0.010(4) -0.001(3) -0.008(4)
C100 0.048(4) 0.043(4) 0.057(5) -0.010(3) -0.006(4) 0.002(3)
C101 0.052(4) 0.042(4) 0.044(4) -0.009(3) -0.001(3) -0.010(3)
C102 0.049(4) 0.052(4) 0.044(4) -0.006(3) 0.003(3) -0.014(3)
C103 0.045(4) 0.047(4) 0.046(4) -0.011(3) -0.006(3) 0.004(3)
C104 0.051(4) 0.054(4) 0.049(4) -0.005(3) -0.016(4) -0.003(4)
C105 0.055(5) 0.044(4) 0.063(5) -0.004(4) -0.003(4) -0.004(4)
C106 0.057(5) 0.051(4) 0.041(4) -0.006(3) -0.013(3) 0.013(4)
C107 0.051(5) 0.059(5) 0.056(5) 0.002(4) -0.008(4) 0.002(4)
C108 0.057(5) 0.070(5) 0.040(4) -0.007(4) -0.009(4) -0.003(4)
C109 0.061(4) 0.027(3) 0.042(4) 0.002(3) 0.010(3) 0.005(3)
C110 0.047(4) 0.040(4) 0.033(3) -0.004(3) -0.006(3) 0.004(3)
C111 0.051(4) 0.026(3) 0.037(4) 0.001(3) -0.003(3) 0.000(3)
C112 0.060(4) 0.032(3) 0.037(4) -0.007(3) -0.008(3) 0.007(3)
C113 0.047(4) 0.037(4) 0.033(3) -0.006(3) -0.004(3) -0.004(3)
C114 0.038(4) 0.052(4) 0.048(4) -0.021(3) 0.001(3) -0.009(3)
C115 0.055(5) 0.049(4) 0.060(5) -0.013(4) -0.016(4) 0.015(4)
C116 0.054(4) 0.056(5) 0.047(4) -0.010(4) -0.028(4) 0.022(4)
C117 0.032(3) 0.040(4) 0.045(4) 0.002(3) -0.002(3) 0.003(3)
C118 0.051(4) 0.041(4) 0.045(4) -0.015(3) -0.016(3) 0.000(3)
C119 0.053(4) 0.034(4) 0.043(4) 0.006(3) -0.009(3) -0.001(3)
C120 0.039(4) 0.044(4) 0.038(4) 0.002(3) -0.003(3) 0.002(3)
C121 0.053(4) 0.051(4) 0.046(4) -0.035(4) 0.006(3) -0.020(3)
C122 0.063(5) 0.046(4) 0.048(4) -0.031(4) -0.008(4) 0.005(4)
C123 0.039(4) 0.035(3) 0.054(4) -0.014(3) -0.005(3) -0.007(3)
C124 0.053(4) 0.059(5) 0.058(5) -0.019(4) -0.022(4) -0.017(4)
C125 0.042(4) 0.065(5) 0.055(5) -0.006(4) -0.011(4) -0.018(4)
C126 0.053(4) 0.054(4) 0.050(4) -0.030(4) -0.010(3) -0.010(4)
C127 0.057(5) 0.056(5) 0.046(4) -0.002(4) 0.003(4) -0.008(4)
C128 0.060(5) 0.055(5) 0.041(4) 0.001(3) -0.007(4) -0.004(4)
C129 0.057(5) 0.058(5) 0.042(4) -0.022(4) 0.003(3) -0.006(4)
C130 0.060(5) 0.062(5) 0.046(4) -0.014(4) 0.001(4) -0.003(4)
C131 0.052(4) 0.050(4) 0.047(4) -0.025(3) -0.021(3) 0.020(4)
C132 0.038(4) 0.043(4) 0.055(4) -0.006(3) -0.003(3) 0.002(3)
C133 0.063(5) 0.046(4) 0.046(4) -0.014(3) -0.016(4) -0.006(4)
C134 0.061(5) 0.046(4) 0.048(4) -0.009(3) 0.014(4) -0.010(4)
C135 0.051(4) 0.044(4) 0.046(4) -0.025(3) 0.009(3) -0.015(3)
C136 0.038(4) 0.050(4) 0.042(4) -0.015(3) 0.004(3) -0.008(3)
C137 0.044(4) 0.038(4) 0.044(4) -0.005(3) 0.003(3) 0.001(3)
C138 0.041(4) 0.049(4) 0.049(4) -0.008(3) -0.003(3) 0.009(3)
C139 0.044(4) 0.064(5) 0.051(4) 0.019(4) -0.024(4) -0.013(4)
C140 0.049(4) 0.053(4) 0.039(4) -0.002(3) -0.016(3) -0.007(3)
C141 0.048(4) 0.047(4) 0.048(4) -0.001(3) -0.004(3) 0.004(3)
C142 0.059(5) 0.054(5) 0.050(4) -0.013(4) -0.021(4) 0.019(4)
C143 0.048(4) 0.056(5) 0.065(5) 0.008(4) -0.015(4) -0.012(4)
C144 0.046(4) 0.055(5) 0.050(4) 0.003(4) -0.009(3) -0.025(3)
C145 0.049(4) 0.053(4) 0.039(4) -0.006(3) -0.012(3) 0.001(3)
C146 0.045(4) 0.042(4) 0.047(4) 0.006(3) -0.010(3) -0.012(3)
C147 0.046(4) 0.041(4) 0.055(4) -0.001(3) -0.012(3) -0.004(3)
C148 0.049(4) 0.045(4) 0.055(5) 0.012(3) -0.009(4) 0.009(3)
C149 0.049(4) 0.060(5) 0.053(5) -0.001(4) -0.019(4) -0.022(4)
C150 0.050(4) 0.061(5) 0.052(4) 0.009(4) -0.025(4) -0.012(4)
C151 0.056(4) 0.040(4) 0.044(4) 0.006(3) -0.012(3) 0.002(3)
C152 0.051(4) 0.039(4) 0.052(4) 0.004(3) -0.008(3) -0.007(3)
C153 0.046(4) 0.048(4) 0.043(4) -0.004(3) -0.004(3) -0.006(3)
C154 0.045(4) 0.037(4) 0.049(4) -0.005(3) -0.003(3) 0.002(3)
C155 0.044(4) 0.048(4) 0.042(4) -0.012(3) -0.004(3) 0.000(3)
C156 0.053(4) 0.047(4) 0.045(4) -0.008(3) -0.001(3) -0.011(3)
C157 0.052(4) 0.048(4) 0.036(4) -0.008(3) 0.003(3) -0.002(3)
C158 0.051(4) 0.051(4) 0.050(4) -0.014(4) -0.012(3) 0.004(3)
C159 0.055(4) 0.041(4) 0.053(4) -0.009(3) -0.005(4) -0.008(3)
C160 0.041(4) 0.045(4) 0.057(5) -0.011(3) -0.006(3) 0.001(3)
C161 0.043(4) 0.057(5) 0.045(4) 0.000(3) -0.002(3) -0.007(3)
C162 0.062(5) 0.054(5) 0.043(4) -0.008(3) -0.016(4) 0.001(4)
C163 0.059(5) 0.034(4) 0.045(4) -0.006(3) 0.007(3) -0.001(3)
C164 0.057(4) 0.047(4) 0.024(3) -0.005(3) 0.002(3) 0.008(3)
C165 0.046(4) 0.031(3) 0.044(4) -0.002(3) -0.007(3) 0.003(3)
C166 0.060(5) 0.043(4) 0.032(3) -0.010(3) -0.005(3) 0.006(3)
C167 0.043(4) 0.034(3) 0.039(4) -0.005(3) -0.005(3) 0.007(3)
C168 0.044(4) 0.046(4) 0.041(4) -0.012(3) -0.007(3) 0.002(3)
C169 0.053(5) 0.057(5) 0.056(5) -0.017(4) -0.015(4) 0.008(4)
C170 0.054(4) 0.042(4) 0.047(4) -0.011(3) -0.032(3) 0.018(3)
C171 0.040(4) 0.044(4) 0.043(4) -0.006(3) 0.002(3) 0.005(3)
C172 0.050(4) 0.050(4) 0.042(4) -0.005(3) -0.015(3) -0.003(3)
C173 0.067(5) 0.037(4) 0.036(4) 0.012(3) -0.011(3) -0.001(3)
C174 0.047(4) 0.047(4) 0.037(4) 0.002(3) -0.002(3) 0.007(3)
C175 0.058(5) 0.054(5) 0.047(4) -0.009(4) 0.013(4) -0.016(4)
C176 0.065(5) 0.042(4) 0.061(5) -0.028(4) -0.018(4) -0.005(4)
C177 0.050(4) 0.042(4) 0.045(4) -0.007(3) -0.003(3) -0.003(3)
C178 0.055(4) 0.056(4) 0.054(4) -0.018(4) -0.029(4) -0.023(4)
C179 0.048(4) 0.055(5) 0.046(4) -0.014(3) -0.008(3) -0.011(3)
C180 0.058(5) 0.048(4) 0.049(4) -0.020(3) -0.005(4) -0.016(4)
C181 0.055(4) 0.046(4) 0.050(4) 0.002(3) -0.007(4) -0.008(3)
C182 0.052(4) 0.061(5) 0.040(4) 0.003(3) -0.009(3) -0.008(4)
C183 0.050(4) 0.059(5) 0.058(5) -0.023(4) -0.007(4) -0.009(4)
C184 0.053(5) 0.060(5) 0.055(5) -0.017(4) -0.006(4) -0.006(4)
C185 0.046(4) 0.044(4) 0.053(4) -0.026(3) -0.021(3) 0.021(3)
C186 0.049(4) 0.035(4) 0.053(4) -0.008(3) -0.007(3) 0.001(3)
C187 0.055(5) 0.051(4) 0.053(5) -0.022(4) -0.002(4) 0.001(4)
C188 0.070(5) 0.046(4) 0.060(5) -0.009(4) 0.020(4) 0.005(4)
C189 0.058(5) 0.063(5) 0.046(4) -0.021(4) 0.012(4) -0.013(4)
Cl1 0.0471(10) 0.0602(11) 0.0490(10) -0.0192(9) 0.0029(8) -0.0106(8)
Cl2 0.0440(9) 0.0407(9) 0.0549(10) -0.0076(8) -0.0002(8) 0.0024(7)
Cl3 0.0501(10) 0.0507(10) 0.0523(10) -0.0130(8) -0.0077(8) 0.0034(8)
Cl4 0.0543(11) 0.0627(12) 0.0625(12) 0.0225(10) -0.0211(9) -0.0094(9)
Cl5 0.0603(11) 0.0594(11) 0.0453(10) -0.0030(8) -0.0112(9) -0.0112(9)
Cl6 0.0564(11) 0.0530(11) 0.0693(13) -0.0034(10) -0.0161(10) 0.0081(9)
Cl7 0.0702(13) 0.0540(11) 0.0616(12) -0.0158(9) -0.0306(10) 0.0185(10)
Cl8 0.0617(12) 0.0628(12) 0.0598(12) 0.0135(9) -0.0156(9) -0.0402(10)
Cl9 0.0556(11) 0.0629(12) 0.0520(11) -0.0008(9) -0.0151(9) -0.0244(9)
N1 0.056(4) 0.036(3) 0.039(3) -0.008(2) -0.008(3) 0.004(3)
N2 0.047(3) 0.042(3) 0.037(3) -0.001(2) -0.009(2) -0.016(3)
N3 0.057(4) 0.037(3) 0.050(4) -0.009(3) -0.015(3) -0.001(3)
N4 0.051(3) 0.039(3) 0.049(4) 0.004(3) -0.007(3) 0.003(3)
N5 0.049(3) 0.067(4) 0.052(4) -0.004(3) -0.022(3) -0.031(3)
N6 0.049(4) 0.065(4) 0.049(4) 0.009(3) -0.020(3) -0.023(3)
N7 0.052(4) 0.049(4) 0.043(3) 0.004(3) -0.009(3) 0.000(3)
N8 0.057(4) 0.046(3) 0.051(4) 0.000(3) -0.011(3) -0.009(3)
N9 0.040(3) 0.058(4) 0.041(3) -0.006(3) -0.006(3) -0.005(3)
N10 0.046(3) 0.040(3) 0.054(4) -0.004(3) -0.001(3) 0.009(3)
N11 0.047(3) 0.044(3) 0.040(3) -0.008(3) -0.005(3) -0.004(3)
N12 0.044(3) 0.047(3) 0.049(4) -0.007(3) 0.005(3) -0.011(3)
O1 0.051(3) 0.048(3) 0.045(3) -0.009(2) -0.003(2) -0.006(2)
O2 0.050(3) 0.052(3) 0.045(3) -0.011(2) -0.006(2) -0.006(2)
O3 0.056(3) 0.039(3) 0.053(3) -0.005(2) 0.003(2) -0.008(2)
O4 0.051(3) 0.054(3) 0.047(3) -0.010(2) -0.010(2) 0.007(2)
O5 0.057(3) 0.054(3) 0.055(3) -0.002(3) -0.009(3) 0.000(3)
O6 0.050(3) 0.055(3) 0.044(3) -0.008(2) -0.013(2) -0.001(2)
O1W 0.060(3) 0.055(3) 0.049(3) 0.006(2) -0.011(3) -0.004(3)
O2W 0.051(8) 0.057(8) 0.051(8) 0.007(6) -0.008(6) -0.009(6)
O3W 0.054(8) 0.065(8) 0.041(7) -0.011(6) -0.012(6) 0.001(6)
O4W 0.053(8) 0.057(8) 0.046(7) -0.001(6) -0.003(6) -0.003(6)
O5W 0.056(3) 0.051(3) 0.045(3) -0.008(2) -0.007(2) -0.006(2)
O6W 0.067(8) 0.053(8) 0.033(6) -0.007(5) 0.004(6) -0.020(6)
O7W 0.056(3) 0.048(3) 0.052(3) -0.009(2) -0.004(2) -0.006(2)
O8W 0.049(7) 0.058(8) 0.054(8) -0.003(6) -0.007(6) -0.007(6)
O9W 0.036(6) 0.029(5) 0.041(6) -0.008(5) -0.009(5) 0.004(4)
O10W 0.058(10) 0.055(10) 0.035(8) -0.009(7) -0.005(7) 0.013(8)
O11W 0.066(12) 0.054(11) 0.054(11) -0.006(9) -0.001(9) -0.018(9)
O12W 0.058(8) 0.060(8) 0.064(9) -0.011(7) -0.015(7) -0.013(7)
O13W 0.055(10) 0.049(10) 0.045(9) -0.005(8) -0.006(8) -0.006(8)
O14W 0.064(11) 0.053(11) 0.073(13) -0.022(9) -0.014(10) -0.027(9)
S1 0.0430(9) 0.0457(10) 0.0548(11) -0.0107(8) -0.0038(8) -0.0107(8)
S2 0.0573(12) 0.0558(12) 0.0548(12) -0.0099(9) -0.0123(9) -0.0127(9)
S3 0.0500(10) 0.0560(11) 0.0540(11) -0.0074(9) -0.0096(9) -0.0153(9)
S4 0.0593(12) 0.0583(12) 0.0521(11) -0.0236(9) -0.0105(9) -0.0144(9)
S5 0.0533(11) 0.0590(12) 0.0451(10) 0.0021(9) 0.0013(9) -0.0099(9)
S6 0.0540(11) 0.0561(11) 0.0405(10) -0.0018(8) -0.0043(8) -0.0037(9)
S7 0.0539(11) 0.0529(11) 0.0521(11) -0.0213(9) 0.0008(9) -0.0079(9)
S8 0.0604(12) 0.0557(12) 0.0508(11) -0.0140(9) 0.0002(9) -0.0025(9)
S9 0.0465(10) 0.0536(11) 0.0538(11) -0.0137(9) -0.0183(9) 0.0134(8)
S10 0.0419(9) 0.0429(9) 0.0508(10) -0.0076(8) -0.0018(8) 0.0003(8)
S11 0.0529(11) 0.0484(10) 0.0516(11) -0.0131(9) -0.0046(9) -0.0102(9)
S12 0.0528(11) 0.0457(10) 0.0515(11) -0.0096(8) 0.0118(9) -0.0030(8)
S13 0.0555(11) 0.0550(11) 0.0504(11) -0.0263(9) 0.0072(9) -0.0180(9)
S14 0.0455(10) 0.0568(11) 0.0474(10) -0.0193(9) 0.0028(8) -0.0097(8)
S15 0.0419(9) 0.0380(9) 0.0510(10) -0.0079(8) -0.0020(8) 0.0031(7)
S16 0.0478(10) 0.0479(10) 0.0506(11) -0.0105(8) -0.0092(8) 0.0042(8)
S17 0.0519(11) 0.0584(12) 0.0548(12) 0.0208(9) -0.0200(9) -0.0090(9)
S18 0.0558(11) 0.0520(11) 0.0414(10) -0.0019(8) -0.0116(8) -0.0082(9)
S19 0.0548(11) 0.0480(11) 0.0610(12) -0.0040(9) -0.0152(9) 0.0078(9)
S20 0.0636(12) 0.0491(11) 0.0538(11) -0.0142(9) -0.0256(10) 0.0150(9)
S21 0.0572(11) 0.0557(11) 0.0530(11) 0.0115(9) -0.0170(9) -0.0370(9)
S22 0.0521(11) 0.0584(12) 0.0523(11) 0.0002(9) -0.0150(9) -0.0226(9)
S23 0.0582(11) 0.0448(10) 0.0385(9) -0.0079(8) -0.0107(8) 0.0054(8)
S24 0.0517(10) 0.0458(10) 0.0394(9) 0.0030(8) -0.0080(8) -0.0158(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 S2 2.305(2) . ?
Au1 S13 2.314(2) . ?
Au1 Au2 2.9809(4) . ?
Au1 Au12 3.1029(5) . ?
Au2 S24 2.2877(17) . ?
Au2 S1 2.2950(17) . ?
Au2 Au3 2.9023(5) . ?
Au3 S23 2.2959(18) . ?
Au3 S12 2.3029(19) . ?
Au3 Au4 2.9481(4) . ?
Au4 S22 2.2857(19) . ?
Au4 S11 2.2950(19) . ?
Au4 Au5 2.9303(4) . ?
Au5 S10 2.2921(18) . ?
Au5 S21 2.2977(17) . ?
Au5 Au6 2.9036(4) . ?
Au6 S9 2.2935(19) . ?
Au6 S20 2.306(2) . ?
Au6 Au7 2.9655(4) . ?
Au7 S8 2.2949(19) . ?
Au7 S19 2.3004(19) . ?
Au7 Au8 3.1428(4) . ?
Au8 S18 2.2830(19) . ?
Au8 S7 2.3130(18) . ?
Au8 Au9 2.9532(5) . ?
Au9 S17 2.280(2) . ?
Au9 S6 2.291(2) . ?
Au9 Au10 2.9861(4) . ?
Au10 S5 2.279(2) . ?
Au10 S16 2.2864(18) . ?
Au10 Au11 2.9173(4) . ?
Au11 S4 2.2827(19) . ?
Au11 S15 2.2995(18) . ?
Au11 Au12 2.9108(4) . ?
Au12 S3 2.2742(18) . ?
Au12 S14 2.3034(18) . ?
C1 C6 1.382(10) . ?
C1 C2 1.394(10) . ?
C1 C146 1.509(7) . ?
C2 C3 1.392(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.400(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.371(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(9) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.390(10) . ?
C7 C8 1.399(11) . ?
C7 C148 1.540(8) . ?
C8 C9 1.373(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.382(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.394(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(10) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.374(10) . ?
C13 C14 1.399(11) . ?
C13 C151 1.523(8) . ?
C14 C15 1.410(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.395(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.391(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.373(11) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.377(10) . ?
C19 C24 1.394(10) . ?
C19 C153 1.532(7) . ?
C20 C21 1.374(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.379(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.400(10) . ?
C22 H22A 0.9300 . ?
C23 C24 1.397(10) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C30 1.369(11) . ?
C25 C26 1.403(10) . ?
C25 C155 1.560(8) . ?
C26 C27 1.395(11) . ?
C26 H26A 0.9300 . ?
C27 C28 1.379(11) . ?
C27 H27A 0.9300 . ?
C28 C29 1.389(10) . ?
C28 H28A 0.9300 . ?
C29 C30 1.388(10) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C36 1.393(11) . ?
C31 C32 1.413(10) . ?
C31 C158 1.514(9) . ?
C32 C33 1.362(10) . ?
C32 H32A 0.9300 . ?
C33 C34 1.371(12) . ?
C33 H33A 0.9300 . ?
C34 C35 1.399(11) . ?
C34 H34A 0.9300 . ?
C35 C36 1.370(11) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C42 1.375(10) . ?
C37 C38 1.393(10) . ?
C37 C160 1.515(7) . ?
C38 C39 1.381(10) . ?
C38 H38A 0.9300 . ?
C39 C40 1.391(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.404(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.406(11) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C48 1.370(10) . ?
C43 C44 1.398(10) . ?
C43 C162 1.497(8) . ?
C44 C45 1.395(10) . ?
C44 H44A 0.9300 . ?
C45 C46 1.398(10) . ?
C45 H45A 0.9300 . ?
C46 C47 1.381(10) . ?
C46 H46A 0.9300 . ?
C47 C48 1.389(10) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C54 1.383(10) . ?
C49 C50 1.384(10) . ?
C49 C165 1.503(7) . ?
C50 C51 1.391(11) . ?
C50 H50A 0.9300 . ?
C51 C52 1.398(11) . ?
C51 H51A 0.9300 . ?
C52 C53 1.395(11) . ?
C52 H52A 0.9300 . ?
C53 C54 1.395(11) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C56 1.375(10) . ?
C55 C60 1.394(11) . ?
C55 C167 1.535(7) . ?
C56 C57 1.391(9) . ?
C56 H56A 0.9300 . ?
C57 C58 1.409(10) . ?
C57 H57A 0.9300 . ?
C58 C59 1.375(10) . ?
C58 H58A 0.9300 . ?
C59 C60 1.393(9) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C62 1.390(10) . ?
C61 C66 1.391(10) . ?
C61 C169 1.545(9) . ?
C62 C63 1.384(11) . ?
C62 H62A 0.9300 . ?
C63 C64 1.407(10) . ?
C63 H63A 0.9300 . ?
C64 C65 1.380(10) . ?
C64 H64A 0.9300 . ?
C65 C66 1.379(10) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 C72 1.387(11) . ?
C67 C68 1.397(10) . ?
C67 C172 1.519(9) . ?
C68 C69 1.393(11) . ?
C68 H68A 0.9300 . ?
C69 C70 1.400(10) . ?
C69 H69A 0.9300 . ?
C70 C71 1.374(10) . ?
C70 H70A 0.9300 . ?
C71 C72 1.393(11) . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9300 . ?
C73 C78 1.388(10) . ?
C73 C74 1.397(11) . ?
C73 C174 1.548(8) . ?
C74 C75 1.368(11) . ?
C74 H74A 0.9300 . ?
C75 C76 1.416(11) . ?
C75 H75A 0.9300 . ?
C76 C77 1.385(10) . ?
C76 H76A 0.9300 . ?
C77 C78 1.397(11) . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
C79 C80 1.387(11) . ?
C79 C84 1.395(11) . ?
C79 C176 1.486(8) . ?
C80 C81 1.390(10) . ?
C80 H80A 0.9300 . ?
C81 C82 1.385(10) . ?
C81 H81A 0.9300 . ?
C82 C83 1.373(11) . ?
C82 H82A 0.9300 . ?
C83 C84 1.404(9) . ?
C83 H83A 0.9300 . ?
C84 H84A 0.9300 . ?
C85 C86 1.390(10) . ?
C85 C90 1.391(10) . ?
C85 C179 1.531(7) . ?
C86 C87 1.392(10) . ?
C86 H86A 0.9300 . ?
C87 C88 1.393(11) . ?
C87 H87A 0.9300 . ?
C88 C89 1.381(12) . ?
C88 H88A 0.9300 . ?
C89 C90 1.393(10) . ?
C89 H89A 0.9300 . ?
C90 H90A 0.9300 . ?
C91 C96 1.382(10) . ?
C91 C92 1.388(10) . ?
C91 C181 1.543(10) . ?
C92 C93 1.395(10) . ?
C92 H92A 0.9300 . ?
C93 C94 1.371(10) . ?
C93 H93A 0.9300 . ?
C94 C95 1.398(11) . ?
C94 H94A 0.9300 . ?
C95 C96 1.380(11) . ?
C95 H95A 0.9300 . ?
C96 H96A 0.9300 . ?
C97 C102 1.376(10) . ?
C97 C98 1.401(11) . ?
C97 C183 1.503(11) . ?
C98 C99 1.383(10) . ?
C98 H98A 0.9300 . ?
C99 C100 1.391(10) . ?
C99 H99A 0.9300 . ?
C100 C101 1.404(10) . ?
C100 H10B 0.9300 . ?
C101 C102 1.384(10) . ?
C101 H10C 0.9300 . ?
C102 H10D 0.9300 . ?
C103 C108 1.378(10) . ?
C103 C104 1.399(10) . ?
C103 C186 1.481(10) . ?
C104 C105 1.417(11) . ?
C104 H10E 0.9300 . ?
C105 C106 1.379(10) . ?
C105 H10F 0.9300 . ?
C106 C107 1.399(11) . ?
C106 H10G 0.9300 . ?
C107 C108 1.399(11) . ?
C107 H10H 0.9300 . ?
C108 H10I 0.9300 . ?
C109 O1 1.338(8) . ?
C109 C114 1.389(10) . ?
C109 C110 1.393(9) . ?
C110 C111 1.388(9) . ?
C110 H11B 0.9300 . ?
C111 C112 1.375(10) . ?
C111 C147 1.519(9) . ?
C112 C113 1.397(9) . ?
C112 H11C 0.9300 . ?
C113 C114 1.375(9) . ?
C113 C149 1.542(10) . ?
C114 H11D 0.9300 . ?
C115 O2 1.367(8) . ?
C115 C116 1.390(10) . ?
C115 C120 1.409(11) . ?
C116 C117 1.374(10) . ?
C116 H11E 0.9300 . ?
C117 C118 1.399(10) . ?
C117 C154 1.547(9) . ?
C118 C119 1.390(9) . ?
C118 H11F 0.9300 . ?
C119 C120 1.382(10) . ?
C119 C156 1.527(10) . ?
C120 H12B 0.9300 . ?
C121 O3 1.365(7) . ?
C121 C126 1.373(10) . ?
C121 C122 1.398(10) . ?
C122 C123 1.383(10) . ?
C122 H12C 0.9300 . ?
C123 C124 1.384(10) . ?
C123 C161 1.507(10) . ?
C124 C125 1.402(11) . ?
C124 H12D 0.9300 . ?
C125 C126 1.388(11) . ?
C125 C163 1.544(10) . ?
C126 H12E 0.9300 . ?
C127 C132 1.372(10) . ?
C127 C128 1.381(11) . ?
C127 O4 1.398(8) . ?
C128 C129 1.414(11) . ?
C128 H12F 0.9300 . ?
C129 C130 1.396(11) . ?
C129 C170 1.509(10) . ?
C130 C131 1.375(11) . ?
C130 H13A 0.9300 . ?
C131 C132 1.401(10) . ?
C131 C168 1.508(9) . ?
C132 H13B 0.9300 . ?
C133 O5 1.343(7) . ?
C133 C134 1.356(11) . ?
C133 C138 1.402(10) . ?
C134 C135 1.394(10) . ?
C134 H13C 0.9300 . ?
C135 C136 1.381(10) . ?
C135 C177 1.548(10) . ?
C136 C137 1.413(10) . ?
C136 H13D 0.9300 . ?
C137 C138 1.371(10) . ?
C137 C175 1.504(11) . ?
C138 H13E 0.9300 . ?
C139 O6 1.365(8) . ?
C139 C140 1.369(11) . ?
C139 C144 1.408(10) . ?
C140 C141 1.380(10) . ?
C140 H14B 0.9300 . ?
C141 C142 1.409(10) . ?
C141 C184 1.525(10) . ?
C142 C143 1.382(11) . ?
C142 H14C 0.9300 . ?
C143 C144 1.392(10) . ?
C143 C182 1.540(10) . ?
C144 H14D 0.9300 . ?
C145 N1 1.372(7) . ?
C145 S1 1.716(8) . ?
C145 S2 1.727(7) . ?
C146 N1 1.500(7) . ?
C146 H14E 0.9700 . ?
C146 H14F 0.9700 . ?
C147 N1 1.466(7) . ?
C147 H14G 0.9700 . ?
C147 H14H 0.9700 . ?
C148 O1 1.398(7) . ?
C148 H14I 0.9700 . ?
C148 H14J 0.9700 . ?
C149 N2 1.505(8) . ?
C149 H14K 0.9700 . ?
C149 H14L 0.9700 . ?
C150 N2 1.377(7) . ?
C150 S4 1.706(8) . ?
C150 S3 1.706(8) . ?
C151 N2 1.472(7) . ?
C151 H15B 0.9700 . ?
C151 H15C 0.9700 . ?
C152 N3 1.346(7) . ?
C152 S12 1.705(7) . ?
C152 S11 1.747(7) . ?
C153 N3 1.458(7) . ?
C153 H15D 0.9700 . ?
C153 H15E 0.9700 . ?
C154 N3 1.488(7) . ?
C154 H15F 0.9700 . ?
C154 H15G 0.9700 . ?
C155 O2 1.411(7) . ?
C155 H15H 0.9700 . ?
C155 H15I 0.9700 . ?
C156 N4 1.480(7) . ?
C156 H15J 0.9700 . ?
C156 H15K 0.9700 . ?
C157 N4 1.344(7) . ?
C157 S6 1.700(7) . ?
C157 S5 1.762(7) . ?
C158 N4 1.510(7) . ?
C158 H15L 0.9700 . ?
C158 H15M 0.9700 . ?
C159 N5 1.339(7) . ?
C159 S9 1.683(8) . ?
C159 S10 1.743(8) . ?
C160 N5 1.478(7) . ?
C160 H16B 0.9700 . ?
C160 H16C 0.9700 . ?
C161 N5 1.544(7) . ?
C161 H16D 0.9700 . ?
C161 H16E 0.9700 . ?
C162 O3 1.445(7) . ?
C162 H16F 0.9700 . ?
C162 H16G 0.9700 . ?
C163 N6 1.461(7) . ?
C163 H16H 0.9700 . ?
C163 H16I 0.9700 . ?
C164 N6 1.375(7) . ?
C164 S7 1.695(6) . ?
C164 S8 1.724(7) . ?
C165 N6 1.504(6) . ?
C165 H16J 0.9700 . ?
C165 H16K 0.9700 . ?
C166 N7 1.324(7) . ?
C166 S24 1.703(8) . ?
C166 S23 1.736(7) . ?
C167 N7 1.507(7) . ?
C167 H16L 0.9700 . ?
C167 H16M 0.9700 . ?
C168 N7 1.516(6) . ?
C168 H16N 0.9700 . ?
C168 H16O 0.9700 . ?
C169 O4 1.468(7) . ?
C169 H16P 0.9700 . ?
C169 H16Q 0.9700 . ?
C170 N8 1.471(8) . ?
C170 H17B 0.9700 . ?
C170 H17C 0.9700 . ?
C171 N8 1.345(7) . ?
C171 S14 1.709(7) . ?
C171 S13 1.765(7) . ?
C172 N8 1.509(7) . ?
C172 H17D 0.9700 . ?
C172 H17E 0.9700 . ?
C173 N9 1.396(8) . ?
C173 S22 1.689(8) . ?
C173 S21 1.725(7) . ?
C174 N9 1.499(7) . ?
C174 H17F 0.9700 . ?
C174 H17G 0.9700 . ?
C175 N9 1.473(8) . ?
C175 H17H 0.9700 . ?
C175 H17I 0.9700 . ?
C176 O5 1.434(8) . ?
C176 H17J 0.9700 . ?
C176 H17K 0.9700 . ?
C177 N10 1.538(7) . ?
C177 H17L 0.9700 . ?
C177 H17M 0.9700 . ?
C178 N10 1.349(6) . ?
C178 S15 1.708(7) . ?
C178 S16 1.740(8) . ?
C179 N10 1.440(7) . ?
C179 H17N 0.9700 . ?
C179 H17O 0.9700 . ?
C180 N11 1.373(7) . ?
C180 S19 1.718(7) . ?
C180 S20 1.732(8) . ?
C181 N11 1.478(7) . ?
C181 H18B 0.9700 . ?
C181 H18C 0.9700 . ?
C182 N11 1.508(7) . ?
C182 H18D 0.9700 . ?
C182 H18E 0.9700 . ?
C183 O6 1.364(8) . ?
C183 H18F 0.9700 . ?
C183 H18G 0.9700 . ?
C184 N12 1.494(9) . ?
C184 H18H 0.9700 . ?
C184 H18I 0.9700 . ?
C185 N12 1.344(7) . ?
C185 S17 1.700(8) . ?
C185 S18 1.716(7) . ?
C186 N12 1.481(7) . ?
C186 H18J 0.9700 . ?
C186 H18K 0.9700 . ?
C187 Cl3 1.696(7) . ?
C187 Cl1 1.698(8) . ?
C187 Cl2 1.732(8) . ?
C187 H18L 0.9800 . ?
C188 Cl9 1.694(7) . ?
C188 Cl8 1.710(8) . ?
C188 Cl7 1.742(9) . ?
C188 H18M 0.9800 . ?
C189 Cl5 1.707(8) . ?
C189 Cl4 1.716(7) . ?
C189 Cl6 1.725(8) . ?
C189 H18N 0.9800 . ?
O1W H1WB 0.8501 . ?
O1W H1WC 0.8501 . ?
O2W H13G 0.8499 . ?
O2W H13F 0.8499 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WC 0.8500 . ?
O5W H5WD 0.8500 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8501 . ?
O6W H6WC 0.8499 . ?
O7W H7E 0.8500 . ?
O7W H7F 0.8500 . ?
O8W H8WB 0.8500 . ?
O8W H8WA 0.8500 . ?
O9W H9WB 0.8500 . ?
O9W H9WC 0.8500 . ?
O10W H10Y 0.8501 . ?
O10W H10P 0.8501 . ?
O11W H11Y 0.8500 . ?
O11W H11X 0.9700 . ?
O12W H12X 0.8499 . ?
O12W H12Z 0.8501 . ?
O13W H13H 0.8499 . ?
O13W H13J 0.8501 . ?
O14W H14M 0.8502 . ?
O14W H14N 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Au1 S13 153.03(7) . . ?
S2 Au1 Au2 80.66(5) . . ?
S13 Au1 Au2 124.08(5) . . ?
S2 Au1 Au12 126.04(5) . . ?
S13 Au1 Au12 77.60(5) . . ?
Au2 Au1 Au12 68.174(11) . . ?
S24 Au2 S1 171.68(7) . . ?
S24 Au2 Au3 93.64(4) . . ?
S1 Au2 Au3 91.47(5) . . ?
S24 Au2 Au1 90.76(4) . . ?
S1 Au2 Au1 89.05(5) . . ?
Au3 Au2 Au1 143.243(15) . . ?
S23 Au3 S12 171.88(7) . . ?
S23 Au3 Au2 88.39(5) . . ?
S12 Au3 Au2 99.17(5) . . ?
S23 Au3 Au4 91.39(4) . . ?
S12 Au3 Au4 85.61(5) . . ?
Au2 Au3 Au4 133.100(14) . . ?
S22 Au4 S11 166.97(7) . . ?
S22 Au4 Au5 86.26(6) . . ?
S11 Au4 Au5 102.65(5) . . ?
S22 Au4 Au3 103.87(5) . . ?
S11 Au4 Au3 86.33(5) . . ?
Au5 Au4 Au3 86.548(12) . . ?
S10 Au5 S21 174.67(7) . . ?
S10 Au5 Au6 90.00(5) . . ?
S21 Au5 Au6 95.20(5) . . ?
S10 Au5 Au4 91.77(4) . . ?
S21 Au5 Au4 84.75(6) . . ?
Au6 Au5 Au4 143.242(13) . . ?
S9 Au6 S20 173.73(7) . . ?
S9 Au6 Au5 91.24(5) . . ?
S20 Au6 Au5 92.78(6) . . ?
S9 Au6 Au7 88.01(5) . . ?
S20 Au6 Au7 89.01(6) . . ?
Au5 Au6 Au7 168.376(15) . . ?
S8 Au7 S19 152.31(8) . . ?
S8 Au7 Au6 125.75(6) . . ?
S19 Au7 Au6 80.18(6) . . ?
S8 Au7 Au8 75.77(5) . . ?
S19 Au7 Au8 128.28(5) . . ?
Au6 Au7 Au8 68.788(11) . . ?
S18 Au8 S7 168.05(7) . . ?
S18 Au8 Au9 88.66(5) . . ?
S7 Au8 Au9 101.79(5) . . ?
S18 Au8 Au7 87.79(5) . . ?
S7 Au8 Au7 89.39(5) . . ?
Au9 Au8 Au7 132.138(13) . . ?
S17 Au9 S6 172.76(7) . . ?
S17 Au9 Au8 91.88(5) . . ?
S6 Au9 Au8 95.35(5) . . ?
S17 Au9 Au10 88.07(5) . . ?
S6 Au9 Au10 87.76(5) . . ?
Au8 Au9 Au10 127.402(14) . . ?
S5 Au10 S16 166.45(7) . . ?
S5 Au10 Au11 105.46(5) . . ?
S16 Au10 Au11 84.68(5) . . ?
S5 Au10 Au9 81.83(5) . . ?
S16 Au10 Au9 108.10(5) . . ?
Au11 Au10 Au9 86.882(12) . . ?
S4 Au11 S15 175.97(7) . . ?
S4 Au11 Au12 91.85(5) . . ?
S15 Au11 Au12 92.17(5) . . ?
S4 Au11 Au10 91.55(5) . . ?
S15 Au11 Au10 85.51(4) . . ?
Au12 Au11 Au10 141.025(14) . . ?
S3 Au12 S14 173.53(7) . . ?
S3 Au12 Au11 87.57(5) . . ?
S14 Au12 Au11 97.29(5) . . ?
S3 Au12 Au1 86.67(5) . . ?
S14 Au12 Au1 90.08(5) . . ?
Au11 Au12 Au1 160.283(14) . . ?
C6 C1 C2 120.1(7) . . ?
C6 C1 C146 120.0(6) . . ?
C2 C1 C146 119.7(6) . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.5(7) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C1 C6 C5 119.7(7) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C12 C7 C8 117.8(8) . . ?
C12 C7 C148 126.8(6) . . ?
C8 C7 C148 115.4(6) . . ?
C9 C8 C7 121.4(7) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 119.3(7) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C9 C10 C11 121.0(7) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 118.5(7) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C11 C12 C7 121.8(7) . . ?
C11 C12 H12A 119.1 . . ?
C7 C12 H12A 119.1 . . ?
C18 C13 C14 120.7(8) . . ?
C18 C13 C151 119.6(7) . . ?
C14 C13 C151 119.7(6) . . ?
C13 C14 C15 118.7(7) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
C16 C15 C14 119.6(7) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C17 C16 C15 120.1(8) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C18 C17 C16 120.0(7) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C13 120.8(8) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 119.6 . . ?
C20 C19 C24 121.0(7) . . ?
C20 C19 C153 121.5(6) . . ?
C24 C19 C153 117.4(6) . . ?
C21 C20 C19 119.4(7) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 121.3(7) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
C21 C22 C23 119.4(8) . . ?
C21 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C19 C24 C23 119.0(7) . . ?
C19 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C30 C25 C26 120.8(8) . . ?
C30 C25 C155 122.1(6) . . ?
C26 C25 C155 117.0(7) . . ?
C27 C26 C25 119.4(8) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C28 C27 C26 119.1(7) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C27 C28 C29 121.3(8) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C30 C29 C28 119.5(8) . . ?
C30 C29 H29A 120.2 . . ?
C28 C29 H29A 120.2 . . ?
C25 C30 C29 119.9(7) . . ?
C25 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C36 C31 C32 119.1(8) . . ?
C36 C31 C158 124.5(7) . . ?
C32 C31 C158 116.4(6) . . ?
C33 C32 C31 119.3(8) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 121.8(8) . . ?
C32 C33 H33A 119.1 . . ?
C34 C33 H33A 119.1 . . ?
C33 C34 C35 119.4(8) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C36 C35 C34 119.9(8) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C35 C36 C31 120.6(8) . . ?
C35 C36 H36A 119.7 . . ?
C31 C36 H36A 119.7 . . ?
C42 C37 C38 120.8(7) . . ?
C42 C37 C160 120.2(6) . . ?
C38 C37 C160 118.7(6) . . ?
C39 C38 C37 119.8(7) . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 120.1 . . ?
C38 C39 C40 120.3(7) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C41 120.0(7) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 C42 119.2(8) . . ?
C40 C41 H41A 120.4 . . ?
C42 C41 H41A 120.4 . . ?
C37 C42 C41 119.9(7) . . ?
C37 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C48 C43 C44 120.8(7) . . ?
C48 C43 C162 120.1(6) . . ?
C44 C43 C162 119.1(6) . . ?
C45 C44 C43 119.8(7) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C46 118.7(7) . . ?
C44 C45 H45A 120.7 . . ?
C46 C45 H45A 120.7 . . ?
C47 C46 C45 121.0(7) . . ?
C47 C46 H46A 119.5 . . ?
C45 C46 H46A 119.5 . . ?
C46 C47 C48 119.7(7) . . ?
C46 C47 H47A 120.1 . . ?
C48 C47 H47A 120.1 . . ?
C43 C48 C47 120.0(7) . . ?
C43 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C54 C49 C50 120.0(7) . . ?
C54 C49 C165 124.7(6) . . ?
C50 C49 C165 115.2(6) . . ?
C49 C50 C51 120.7(7) . . ?
C49 C50 H50A 119.7 . . ?
C51 C50 H50A 119.7 . . ?
C50 C51 C52 119.6(7) . . ?
C50 C51 H51A 120.2 . . ?
C52 C51 H51A 120.2 . . ?
C53 C52 C51 119.6(8) . . ?
C53 C52 H52A 120.2 . . ?
C51 C52 H52A 120.2 . . ?
C52 C53 C54 120.1(8) . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C49 C54 C53 120.0(7) . . ?
C49 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C56 C55 C60 120.3(7) . . ?
C56 C55 C167 122.9(6) . . ?
C60 C55 C167 116.7(6) . . ?
C55 C56 C57 120.8(7) . . ?
C55 C56 H56A 119.6 . . ?
C57 C56 H56A 119.6 . . ?
C56 C57 C58 118.6(7) . . ?
C56 C57 H57A 120.7 . . ?
C58 C57 H57A 120.7 . . ?
C59 C58 C57 120.5(7) . . ?
C59 C58 H58A 119.7 . . ?
C57 C58 H58A 119.7 . . ?
C58 C59 C60 120.1(7) . . ?
C58 C59 H59A 119.9 . . ?
C60 C59 H59A 119.9 . . ?
C59 C60 C55 119.6(7) . . ?
C59 C60 H60A 120.2 . . ?
C55 C60 H60A 120.2 . . ?
C62 C61 C66 120.3(8) . . ?
C62 C61 C169 124.5(6) . . ?
C66 C61 C169 115.1(6) . . ?
C63 C62 C61 120.0(7) . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C62 C63 C64 120.2(7) . . ?
C62 C63 H63A 119.9 . . ?
C64 C63 H63A 119.9 . . ?
C65 C64 C63 118.6(7) . . ?
C65 C64 H64A 120.7 . . ?
C63 C64 H64A 120.7 . . ?
C66 C65 C64 121.9(7) . . ?
C66 C65 H65A 119.1 . . ?
C64 C65 H65A 119.1 . . ?
C65 C66 C61 119.1(7) . . ?
C65 C66 H66A 120.5 . . ?
C61 C66 H66A 120.5 . . ?
C72 C67 C68 121.9(8) . . ?
C72 C67 C172 119.0(6) . . ?
C68 C67 C172 118.9(7) . . ?
C69 C68 C67 118.0(7) . . ?
C69 C68 H68A 121.0 . . ?
C67 C68 H68A 121.0 . . ?
C68 C69 C70 120.9(7) . . ?
C68 C69 H69A 119.6 . . ?
C70 C69 H69A 119.6 . . ?
C71 C70 C69 119.5(8) . . ?
C71 C70 H70A 120.3 . . ?
C69 C70 H70A 120.3 . . ?
C70 C71 C72 121.2(7) . . ?
C70 C71 H71A 119.4 . . ?
C72 C71 H71A 119.4 . . ?
C67 C72 C71 118.5(7) . . ?
C67 C72 H72A 120.7 . . ?
C71 C72 H72A 120.7 . . ?
C78 C73 C74 119.0(7) . . ?
C78 C73 C174 116.6(6) . . ?
C74 C73 C174 124.4(6) . . ?
C75 C74 C73 120.6(8) . . ?
C75 C74 H74A 119.7 . . ?
C73 C74 H74A 119.7 . . ?
C74 C75 C76 120.7(8) . . ?
C74 C75 H75A 119.6 . . ?
C76 C75 H75A 119.6 . . ?
C77 C76 C75 118.8(8) . . ?
C77 C76 H76A 120.6 . . ?
C75 C76 H76A 120.6 . . ?
C76 C77 C78 120.0(8) . . ?
C76 C77 H77A 120.0 . . ?
C78 C77 H77A 120.0 . . ?
C73 C78 C77 120.9(7) . . ?
C73 C78 H78A 119.5 . . ?
C77 C78 H78A 119.5 . . ?
C80 C79 C84 120.7(7) . . ?
C80 C79 C176 121.6(6) . . ?
C84 C79 C176 117.5(6) . . ?
C79 C80 C81 119.4(8) . . ?
C79 C80 H80A 120.3 . . ?
C81 C80 H80A 120.3 . . ?
C82 C81 C80 120.2(9) . . ?
C82 C81 H81A 119.9 . . ?
C80 C81 H81A 119.9 . . ?
C83 C82 C81 120.7(7) . . ?
C83 C82 H82A 119.7 . . ?
C81 C82 H82A 119.7 . . ?
C82 C83 C84 120.1(7) . . ?
C82 C83 H83A 120.0 . . ?
C84 C83 H83A 120.0 . . ?
C79 C84 C83 118.9(8) . . ?
C79 C84 H84A 120.5 . . ?
C83 C84 H84A 120.5 . . ?
C86 C85 C90 120.7(7) . . ?
C86 C85 C179 121.3(6) . . ?
C90 C85 C179 117.8(6) . . ?
C85 C86 C87 120.1(7) . . ?
C85 C86 H86A 120.0 . . ?
C87 C86 H86A 120.0 . . ?
C86 C87 C88 118.6(8) . . ?
C86 C87 H87A 120.7 . . ?
C88 C87 H87A 120.7 . . ?
C89 C88 C87 121.7(7) . . ?
C89 C88 H88A 119.1 . . ?
C87 C88 H88A 119.1 . . ?
C88 C89 C90 119.4(8) . . ?
C88 C89 H89A 120.3 . . ?
C90 C89 H89A 120.3 . . ?
C85 C90 C89 119.5(8) . . ?
C85 C90 H90A 120.2 . . ?
C89 C90 H90A 120.2 . . ?
C96 C91 C92 120.2(7) . . ?
C96 C91 C181 120.1(7) . . ?
C92 C91 C181 119.7(7) . . ?
C91 C92 C93 119.0(7) . . ?
C91 C92 H92A 120.5 . . ?
C93 C92 H92A 120.5 . . ?
C94 C93 C92 120.7(7) . . ?
C94 C93 H93A 119.7 . . ?
C92 C93 H93A 119.7 . . ?
C93 C94 C95 120.3(7) . . ?
C93 C94 H94A 119.9 . . ?
C95 C94 H94A 119.9 . . ?
C96 C95 C94 119.0(8) . . ?
C96 C95 H95A 120.5 . . ?
C94 C95 H95A 120.5 . . ?
C95 C96 C91 120.8(7) . . ?
C95 C96 H96A 119.6 . . ?
C91 C96 H96A 119.6 . . ?
C102 C97 C98 120.5(8) . . ?
C102 C97 C183 118.6(7) . . ?
C98 C97 C183 120.6(7) . . ?
C99 C98 C97 118.9(8) . . ?
C99 C98 H98A 120.5 . . ?
C97 C98 H98A 120.5 . . ?
C98 C99 C100 121.3(8) . . ?
C98 C99 H99A 119.4 . . ?
C100 C99 H99A 119.4 . . ?
C99 C100 C101 118.8(7) . . ?
C99 C100 H10B 120.6 . . ?
C101 C100 H10B 120.6 . . ?
C102 C101 C100 120.1(7) . . ?
C102 C101 H10C 119.9 . . ?
C100 C101 H10C 119.9 . . ?
C97 C102 C101 120.2(7) . . ?
C97 C102 H10D 119.9 . . ?
C101 C102 H10D 119.9 . . ?
C108 C103 C104 122.5(7) . . ?
C108 C103 C186 119.1(6) . . ?
C104 C103 C186 118.3(6) . . ?
C103 C104 C105 117.3(7) . . ?
C103 C104 H10E 121.3 . . ?
C105 C104 H10E 121.3 . . ?
C106 C105 C104 120.4(7) . . ?
C106 C105 H10F 119.8 . . ?
C104 C105 H10F 119.8 . . ?
C105 C106 C107 121.1(7) . . ?
C105 C106 H10G 119.4 . . ?
C107 C106 H10G 119.4 . . ?
C108 C107 C106 119.1(8) . . ?
C108 C107 H10H 120.4 . . ?
C106 C107 H10H 120.4 . . ?
C103 C108 C107 119.5(7) . . ?
C103 C108 H10I 120.2 . . ?
C107 C108 H10I 120.2 . . ?
O1 C109 C114 116.0(5) . . ?
O1 C109 C110 125.4(6) . . ?
C114 C109 C110 118.5(7) . . ?
C111 C110 C109 120.9(7) . . ?
C111 C110 H11B 119.6 . . ?
C109 C110 H11B 119.6 . . ?
C112 C111 C110 119.5(6) . . ?
C112 C111 C147 123.0(6) . . ?
C110 C111 C147 117.5(6) . . ?
C111 C112 C113 120.5(7) . . ?
C111 C112 H11C 119.8 . . ?
C113 C112 H11C 119.8 . . ?
C114 C113 C112 119.4(6) . . ?
C114 C113 C149 122.4(6) . . ?
C112 C113 C149 118.1(6) . . ?
C113 C114 C109 121.2(6) . . ?
C113 C114 H11D 119.4 . . ?
C109 C114 H11D 119.4 . . ?
O2 C115 C116 125.2(8) . . ?
O2 C115 C120 114.9(6) . . ?
C116 C115 C120 119.1(8) . . ?
C117 C116 C115 120.5(8) . . ?
C117 C116 H11E 119.7 . . ?
C115 C116 H11E 119.7 . . ?
C116 C117 C118 120.6(7) . . ?
C116 C117 C154 119.9(6) . . ?
C118 C117 C154 119.3(6) . . ?
C119 C118 C117 119.3(7) . . ?
C119 C118 H11F 120.4 . . ?
C117 C118 H11F 120.4 . . ?
C120 C119 C118 120.4(7) . . ?
C120 C119 C156 116.3(6) . . ?
C118 C119 C156 123.2(7) . . ?
C119 C120 C115 120.0(7) . . ?
C119 C120 H12B 120.0 . . ?
C115 C120 H12B 120.0 . . ?
O3 C121 C126 125.8(7) . . ?
O3 C121 C122 114.6(6) . . ?
C126 C121 C122 119.5(7) . . ?
C123 C122 C121 120.0(7) . . ?
C123 C122 H12C 120.0 . . ?
C121 C122 H12C 120.0 . . ?
C122 C123 C124 120.5(7) . . ?
C122 C123 C161 121.3(6) . . ?
C124 C123 C161 118.2(6) . . ?
C123 C124 C125 119.5(7) . . ?
C123 C124 H12D 120.2 . . ?
C125 C124 H12D 120.2 . . ?
C126 C125 C124 119.4(7) . . ?
C126 C125 C163 120.0(7) . . ?
C124 C125 C163 120.5(7) . . ?
C121 C126 C125 121.1(7) . . ?
C121 C126 H12E 119.5 . . ?
C125 C126 H12E 119.5 . . ?
C132 C127 C128 121.2(8) . . ?
C132 C127 O4 115.2(7) . . ?
C128 C127 O4 123.6(7) . . ?
C127 C128 C129 119.5(8) . . ?
C127 C128 H12F 120.2 . . ?
C129 C128 H12F 120.2 . . ?
C130 C129 C128 118.4(8) . . ?
C130 C129 C170 124.2(7) . . ?
C128 C129 C170 117.0(7) . . ?
C131 C130 C129 121.7(8) . . ?
C131 C130 H13A 119.2 . . ?
C129 C130 H13A 119.2 . . ?
C130 C131 C132 119.1(7) . . ?
C130 C131 C168 120.8(7) . . ?
C132 C131 C168 120.1(6) . . ?
C127 C132 C131 120.2(7) . . ?
C127 C132 H13B 119.9 . . ?
C131 C132 H13B 119.9 . . ?
O5 C133 C134 115.3(7) . . ?
O5 C133 C138 125.4(7) . . ?
C134 C133 C138 118.9(7) . . ?
C133 C134 C135 121.7(8) . . ?
C133 C134 H13C 119.1 . . ?
C135 C134 H13C 119.1 . . ?
C136 C135 C134 119.3(7) . . ?
C136 C135 C177 119.6(6) . . ?
C134 C135 C177 121.1(7) . . ?
C135 C136 C137 119.8(7) . . ?
C135 C136 H13D 120.1 . . ?
C137 C136 H13D 120.1 . . ?
C138 C137 C136 119.0(7) . . ?
C138 C137 C175 120.0(7) . . ?
C136 C137 C175 120.9(7) . . ?
C137 C138 C133 121.2(7) . . ?
C137 C138 H13E 119.4 . . ?
C133 C138 H13E 119.4 . . ?
O6 C139 C140 125.2(6) . . ?
O6 C139 C144 114.8(7) . . ?
C140 C139 C144 120.0(7) . . ?
C139 C140 C141 120.8(7) . . ?
C139 C140 H14B 119.6 . . ?
C141 C140 H14B 119.6 . . ?
C140 C141 C142 120.1(7) . . ?
C140 C141 C184 122.9(7) . . ?
C142 C141 C184 117.0(7) . . ?
C143 C142 C141 119.2(8) . . ?
C143 C142 H14C 120.4 . . ?
C141 C142 H14C 120.4 . . ?
C142 C143 C144 120.7(7) . . ?
C142 C143 C182 121.0(7) . . ?
C144 C143 C182 118.2(7) . . ?
C143 C144 C139 119.3(8) . . ?
C143 C144 H14D 120.3 . . ?
C139 C144 H14D 120.3 . . ?
N1 C145 S1 117.0(4) . . ?
N1 C145 S2 118.3(5) . . ?
S1 C145 S2 124.7(4) . . ?
N1 C146 C1 112.5(4) . . ?
N1 C146 H14E 109.1 . . ?
C1 C146 H14E 109.1 . . ?
N1 C146 H14F 109.1 . . ?
C1 C146 H14F 109.1 . . ?
H14E C146 H14F 107.8 . . ?
N1 C147 C111 109.1(5) . . ?
N1 C147 H14G 109.9 . . ?
C111 C147 H14G 109.9 . . ?
N1 C147 H14H 109.9 . . ?
C111 C147 H14H 109.9 . . ?
H14G C147 H14H 108.3 . . ?
O1 C148 C7 108.6(5) . . ?
O1 C148 H14I 110.0 . . ?
C7 C148 H14I 110.0 . . ?
O1 C148 H14J 110.0 . . ?
C7 C148 H14J 110.0 . . ?
H14I C148 H14J 108.3 . . ?
N2 C149 C113 113.8(6) . . ?
N2 C149 H14K 108.8 . . ?
C113 C149 H14K 108.8 . . ?
N2 C149 H14L 108.8 . . ?
C113 C149 H14L 108.8 . . ?
H14K C149 H14L 107.7 . . ?
N2 C150 S4 118.1(5) . . ?
N2 C150 S3 114.4(5) . . ?
S4 C150 S3 127.5(5) . . ?
N2 C151 C13 113.3(4) . . ?
N2 C151 H15B 108.9 . . ?
C13 C151 H15B 108.9 . . ?
N2 C151 H15C 108.9 . . ?
C13 C151 H15C 108.9 . . ?
H15B C151 H15C 107.7 . . ?
N3 C152 S12 119.7(5) . . ?
N3 C152 S11 114.6(5) . . ?
S12 C152 S11 125.7(4) . . ?
N3 C153 C19 115.1(5) . . ?
N3 C153 H15D 108.5 . . ?
C19 C153 H15D 108.5 . . ?
N3 C153 H15E 108.5 . . ?
C19 C153 H15E 108.5 . . ?
H15D C153 H15E 107.5 . . ?
N3 C154 C117 111.1(5) . . ?
N3 C154 H15F 109.4 . . ?
C117 C154 H15F 109.4 . . ?
N3 C154 H15G 109.4 . . ?
C117 C154 H15G 109.4 . . ?
H15F C154 H15G 108.0 . . ?
O2 C155 C25 110.7(5) . . ?
O2 C155 H15H 109.5 . . ?
C25 C155 H15H 109.5 . . ?
O2 C155 H15I 109.5 . . ?
C25 C155 H15I 109.5 . . ?
H15H C155 H15I 108.1 . . ?
N4 C156 C119 110.0(5) . . ?
N4 C156 H15J 109.7 . . ?
C119 C156 H15J 109.7 . . ?
N4 C156 H15K 109.7 . . ?
C119 C156 H15K 109.7 . . ?
H15J C156 H15K 108.2 . . ?
N4 C157 S6 120.7(5) . . ?
N4 C157 S5 115.0(5) . . ?
S6 C157 S5 124.3(4) . . ?
N4 C158 C31 111.7(5) . . ?
N4 C158 H15L 109.3 . . ?
C31 C158 H15L 109.3 . . ?
N4 C158 H15M 109.3 . . ?
C31 C158 H15M 109.3 . . ?
H15L C158 H15M 107.9 . . ?
N5 C159 S9 118.3(5) . . ?
N5 C159 S10 114.6(5) . . ?
S9 C159 S10 127.1(4) . . ?
N5 C160 C37 113.7(5) . . ?
N5 C160 H16B 108.8 . . ?
C37 C160 H16B 108.8 . . ?
N5 C160 H16C 108.8 . . ?
C37 C160 H16C 108.8 . . ?
H16B C160 H16C 107.7 . . ?
C123 C161 N5 112.2(5) . . ?
C123 C161 H16D 109.2 . . ?
N5 C161 H16D 109.2 . . ?
C123 C161 H16E 109.2 . . ?
N5 C161 H16E 109.2 . . ?
H16D C161 H16E 107.9 . . ?
O3 C162 C43 105.6(5) . . ?
O3 C162 H16F 110.6 . . ?
C43 C162 H16F 110.6 . . ?
O3 C162 H16G 110.6 . . ?
C43 C162 H16G 110.6 . . ?
H16F C162 H16G 108.7 . . ?
N6 C163 C125 112.1(6) . . ?
N6 C163 H16H 109.2 . . ?
C125 C163 H16H 109.2 . . ?
N6 C163 H16I 109.2 . . ?
C125 C163 H16I 109.2 . . ?
H16H C163 H16I 107.9 . . ?
N6 C164 S7 118.4(5) . . ?
N6 C164 S8 116.1(4) . . ?
S7 C164 S8 125.5(4) . . ?
C49 C165 N6 113.2(4) . . ?
C49 C165 H16J 108.9 . . ?
N6 C165 H16J 108.9 . . ?
C49 C165 H16K 108.9 . . ?
N6 C165 H16K 108.9 . . ?
H16J C165 H16K 107.7 . . ?
N7 C166 S24 117.2(4) . . ?
N7 C166 S23 117.2(5) . . ?
S24 C166 S23 125.6(4) . . ?
N7 C167 C55 113.0(4) . . ?
N7 C167 H16L 109.0 . . ?
C55 C167 H16L 109.0 . . ?
N7 C167 H16M 109.0 . . ?
C55 C167 H16M 109.0 . . ?
H16L C167 H16M 107.8 . . ?
C131 C168 N7 109.1(5) . . ?
C131 C168 H16N 109.9 . . ?
N7 C168 H16N 109.9 . . ?
C131 C168 H16O 109.9 . . ?
N7 C168 H16O 109.9 . . ?
H16N C168 H16O 108.3 . . ?
O4 C169 C61 104.2(5) . . ?
O4 C169 H16P 110.9 . . ?
C61 C169 H16P 110.9 . . ?
O4 C169 H16Q 110.9 . . ?
C61 C169 H16Q 110.9 . . ?
H16P C169 H16Q 108.9 . . ?
N8 C170 C129 111.4(5) . . ?
N8 C170 H17B 109.3 . . ?
C129 C170 H17B 109.3 . . ?
N8 C170 H17C 109.3 . . ?
C129 C170 H17C 109.3 . . ?
H17B C170 H17C 108.0 . . ?
N8 C171 S14 119.1(5) . . ?
N8 C171 S13 117.2(5) . . ?
S14 C171 S13 123.4(4) . . ?
N8 C172 C67 111.1(5) . . ?
N8 C172 H17D 109.4 . . ?
C67 C172 H17D 109.4 . . ?
N8 C172 H17E 109.4 . . ?
C67 C172 H17E 109.4 . . ?
H17D C172 H17E 108.0 . . ?
N9 C173 S22 118.1(5) . . ?
N9 C173 S21 114.7(5) . . ?
S22 C173 S21 127.1(5) . . ?
N9 C174 C73 111.1(4) . . ?
N9 C174 H17F 109.4 . . ?
C73 C174 H17F 109.4 . . ?
N9 C174 H17G 109.4 . . ?
C73 C174 H17G 109.4 . . ?
H17F C174 H17G 108.0 . . ?
N9 C175 C137 111.1(5) . . ?
N9 C175 H17H 109.4 . . ?
C137 C175 H17H 109.4 . . ?
N9 C175 H17I 109.4 . . ?
C137 C175 H17I 109.4 . . ?
H17H C175 H17I 108.0 . . ?
O5 C176 C79 113.5(6) . . ?
O5 C176 H17J 108.9 . . ?
C79 C176 H17J 108.9 . . ?
O5 C176 H17K 108.9 . . ?
C79 C176 H17K 108.9 . . ?
H17J C176 H17K 107.7 . . ?
N10 C177 C135 108.2(5) . . ?
N10 C177 H17L 110.1 . . ?
C135 C177 H17L 110.1 . . ?
N10 C177 H17M 110.1 . . ?
C135 C177 H17M 110.1 . . ?
H17L C177 H17M 108.4 . . ?
N10 C178 S15 120.6(5) . . ?
N10 C178 S16 114.9(5) . . ?
S15 C178 S16 124.4(4) . . ?
N10 C179 C85 112.8(5) . . ?
N10 C179 H17N 109.0 . . ?
C85 C179 H17N 109.0 . . ?
N10 C179 H17O 109.0 . . ?
C85 C179 H17O 109.0 . . ?
H17N C179 H17O 107.8 . . ?
N11 C180 S19 118.0(5) . . ?
N11 C180 S20 118.0(5) . . ?
S19 C180 S20 123.6(4) . . ?
N11 C181 C91 107.4(6) . . ?
N11 C181 H18B 110.2 . . ?
C91 C181 H18B 110.2 . . ?
N11 C181 H18C 110.2 . . ?
C91 C181 H18C 110.2 . . ?
H18B C181 H18C 108.5 . . ?
N11 C182 C143 107.9(6) . . ?
N11 C182 H18D 110.1 . . ?
C143 C182 H18D 110.1 . . ?
N11 C182 H18E 110.1 . . ?
C143 C182 H18E 110.1 . . ?
H18D C182 H18E 108.4 . . ?
O6 C183 C97 111.9(6) . . ?
O6 C183 H18F 109.2 . . ?
C97 C183 H18F 109.2 . . ?
O6 C183 H18G 109.2 . . ?
C97 C183 H18G 109.2 . . ?
H18F C183 H18G 107.9 . . ?
N12 C184 C141 112.6(6) . . ?
N12 C184 H18H 109.1 . . ?
C141 C184 H18H 109.1 . . ?
N12 C184 H18I 109.1 . . ?
C141 C184 H18I 109.1 . . ?
H18H C184 H18I 107.8 . . ?
N12 C185 S17 115.7(4) . . ?
N12 C185 S18 117.9(5) . . ?
S17 C185 S18 126.4(4) . . ?
C103 C186 N12 114.2(5) . . ?
C103 C186 H18J 108.7 . . ?
N12 C186 H18J 108.7 . . ?
C103 C186 H18K 108.7 . . ?
N12 C186 H18K 108.7 . . ?
H18J C186 H18K 107.6 . . ?
Cl3 C187 Cl1 114.3(5) . . ?
Cl3 C187 Cl2 108.9(4) . . ?
Cl1 C187 Cl2 108.6(4) . . ?
Cl3 C187 H18L 108.3 . . ?
Cl1 C187 H18L 108.3 . . ?
Cl2 C187 H18L 108.3 . . ?
Cl9 C188 Cl8 114.4(4) . . ?
Cl9 C188 Cl7 108.7(5) . . ?
Cl8 C188 Cl7 107.9(5) . . ?
Cl9 C188 H18M 108.6 . . ?
Cl8 C188 H18M 108.6 . . ?
Cl7 C188 H18M 108.6 . . ?
Cl5 C189 Cl4 109.2(4) . . ?
Cl5 C189 Cl6 108.7(4) . . ?
Cl4 C189 Cl6 112.4(5) . . ?
Cl5 C189 H18N 108.8 . . ?
Cl4 C189 H18N 108.8 . . ?
Cl6 C189 H18N 108.8 . . ?
C145 N1 C147 124.8(4) . . ?
C145 N1 C146 123.4(4) . . ?
C147 N1 C146 111.7(4) . . ?
C150 N2 C151 122.8(5) . . ?
C150 N2 C149 124.3(4) . . ?
C151 N2 C149 112.8(4) . . ?
C152 N3 C153 125.8(4) . . ?
C152 N3 C154 119.0(4) . . ?
C153 N3 C154 115.2(4) . . ?
C157 N4 C156 121.9(4) . . ?
C157 N4 C158 121.8(4) . . ?
C156 N4 C158 116.2(4) . . ?
C159 N5 C160 124.1(5) . . ?
C159 N5 C161 121.5(4) . . ?
C160 N5 C161 114.2(4) . . ?
C164 N6 C163 121.7(4) . . ?
C164 N6 C165 125.3(5) . . ?
C163 N6 C165 112.1(4) . . ?
C166 N7 C167 121.9(4) . . ?
C166 N7 C168 124.9(4) . . ?
C167 N7 C168 113.2(4) . . ?
C171 N8 C170 122.6(4) . . ?
C171 N8 C172 123.1(5) . . ?
C170 N8 C172 114.1(4) . . ?
C173 N9 C175 124.1(4) . . ?
C173 N9 C174 123.0(4) . . ?
C175 N9 C174 112.9(4) . . ?
C178 N10 C179 124.3(4) . . ?
C178 N10 C177 120.0(4) . . ?
C179 N10 C177 115.4(4) . . ?
C180 N11 C181 122.7(4) . . ?
C180 N11 C182 123.1(4) . . ?
C181 N11 C182 114.2(4) . . ?
C185 N12 C186 123.7(4) . . ?
C185 N12 C184 121.9(4) . . ?
C186 N12 C184 113.8(4) . . ?
C109 O1 C148 115.0(4) . . ?
C115 O2 C155 117.3(4) . . ?
C121 O3 C162 119.9(5) . . ?
C127 O4 C169 119.3(5) . . ?
C133 O5 C176 121.3(4) . . ?
C183 O6 C139 113.7(5) . . ?
H1WB O1W H1WC 109.5 . . ?
H13G O2W H13F 109.5 . . ?
H3WA O3W H3WB 109.8 . . ?
H4WA O4W H4WC 109.5 . . ?
H5WD O5W H5WB 109.5 . . ?
H6WA O6W H6WC 109.5 . . ?
H7E O7W H7F 109.8 . . ?
H8WB O8W H8WA 109.8 . . ?
H9WB O9W H9WC 109.5 . . ?
H10Y O10W H10P 109.5 . . ?
H11Y O11W H11X 109.6 . . ?
H12X O12W H12Z 96.0 . . ?
H13H O13W H13J 109.5 . . ?
H14M O14W H14N 109.5 . . ?
C145 S1 Au2 106.3(2) . . ?
C145 S2 Au1 111.4(3) . . ?
C150 S3 Au12 113.6(3) . . ?
C150 S4 Au11 109.7(3) . . ?
C157 S5 Au10 109.4(2) . . ?
C157 S6 Au9 107.9(3) . . ?
C164 S7 Au8 105.1(3) . . ?
C164 S8 Au7 112.7(2) . . ?
C159 S9 Au6 112.5(2) . . ?
C159 S10 Au5 112.9(2) . . ?
C152 S11 Au4 107.4(2) . . ?
C152 S12 Au3 109.8(2) . . ?
C171 S13 Au1 112.9(2) . . ?
C171 S14 Au12 107.4(2) . . ?
C178 S15 Au11 108.5(2) . . ?
C178 S16 Au10 107.1(2) . . ?
C185 S17 Au9 113.0(2) . . ?
C185 S18 Au8 115.8(3) . . ?
C180 S19 Au7 109.7(3) . . ?
C180 S20 Au6 106.4(2) . . ?
C173 S21 Au5 106.6(3) . . ?
C173 S22 Au4 107.9(2) . . ?
C166 S23 Au3 115.7(2) . . ?
C166 S24 Au2 112.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.736
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.146