# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_gray22
#TrackingRef 'web_deposit_cif_file_0_NihalDeligonul_1366666348.gray22.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H82 Au2 F6 N8 O6 S2'
_chemical_formula_weight         1667.46

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'
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'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 '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

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

_cell_length_a                   12.5547(8)
_cell_length_b                   16.6467(11)
_cell_length_c                   18.4622(11)
_cell_angle_alpha                84.620(4)
_cell_angle_beta                 72.861(3)
_cell_angle_gamma                80.747(4)
_cell_volume                     3634.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8152
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.15

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    4.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_reflns_number            53380
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.60
_reflns_number_total             12849
_reflns_number_gt                8105
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+31.0000P] 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         12849
_refine_ls_number_parameters     831
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.006
_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 0.31664(3) -0.02856(3) 0.70960(3) 0.02451(14) Uani 1 1 d . . .
Au2 Au 0.49067(3) 0.28094(3) 0.76223(3) 0.02746(15) Uani 1 1 d . . .
S1 S 0.9047(2) 0.6786(2) 0.6307(2) 0.0348(8) Uani 1 1 d . . .
S2 S 0.8717(3) 0.6548(3) 0.7859(2) 0.0558(11) Uani 1 1 d . . .
F1 F 0.8780(8) 0.5252(6) 0.6467(6) 0.097(4) Uani 1 1 d . . .
F2 F 1.0439(7) 0.5485(5) 0.5845(5) 0.061(2) Uani 1 1 d . . .
F3 F 0.9123(7) 0.5762(6) 0.5321(6) 0.077(3) Uani 1 1 d . . .
F4 F 0.7715(9) 0.7572(8) 0.8916(6) 0.113(4) Uani 1 1 d . . .
F5 F 0.9220(6) 0.7946(6) 0.8115(5) 0.075(3) Uani 1 1 d . . .
F6 F 0.7659(7) 0.8019(6) 0.7818(6) 0.073(3) Uani 1 1 d . . .
O1 O 0.2720(6) 0.1592(5) 0.6492(5) 0.036(2) Uani 1 1 d . . .
O2 O 0.3697(7) 0.2599(6) 0.6487(6) 0.052(3) Uani 1 1 d . . .
O3 O 0.9786(7) 0.7241(5) 0.5733(5) 0.038(2) Uani 1 1 d . . .
O4 O 0.7869(7) 0.7010(7) 0.6433(6) 0.064(3) Uani 1 1 d . . .
O5 O 0.7647(7) 0.6262(7) 0.7927(6) 0.068(3) Uani 1 1 d . . .
O6 O 0.9417(9) 0.6157(8) 0.8310(6) 0.089(4) Uani 1 1 d . . .
N1 N 0.4290(7) 0.4561(6) 0.8032(6) 0.027(2) Uani 1 1 d . . .
N2 N 0.6016(7) 0.4313(6) 0.7408(5) 0.024(2) Uani 1 1 d . . .
N3 N 0.2504(7) -0.1936(5) 0.7165(5) 0.024(2) Uani 1 1 d . . .
N4 N 0.1658(7) -0.1138(6) 0.6449(5) 0.024(2) Uani 1 1 d . . .
N5 N 0.9483(7) 0.6696(7) 0.7025(6) 0.039(3) Uani 1 1 d . . .
N6 N 0.4691(8) 0.0383(6) 0.7806(6) 0.032(3) Uani 1 1 d . . .
N7 N 0.5112(8) 0.1039(6) 0.7923(6) 0.031(2) Uani 1 1 d . . .
N8 N 0.4680(7) 0.1635(6) 0.7539(6) 0.027(2) Uani 1 1 d . . .
C1 C 0.4724(9) 0.5280(7) 0.7952(7) 0.030(3) Uani 1 1 d . . .
H1A H 0.4327 0.5787 0.8146 0.036 Uiso 1 1 calc R . .
C2 C 0.5812(9) 0.5138(7) 0.7551(7) 0.028(3) Uani 1 1 d . . .
H2A H 0.6332 0.5520 0.7398 0.033 Uiso 1 1 calc R . .
C3 C 0.5087(9) 0.3953(7) 0.7702(7) 0.031(3) Uani 1 1 d . . .
C4 C 0.3157(8) 0.4445(7) 0.8507(7) 0.026(3) Uani 1 1 d . . .
C5 C 0.2993(10) 0.4338(8) 0.9279(8) 0.039(3) Uani 1 1 d . . .
C6 C 0.1884(10) 0.4270(9) 0.9727(9) 0.048(4) Uani 1 1 d . . .
H6A H 0.1726 0.4193 1.0263 0.058 Uiso 1 1 calc R . .
C7 C 0.1024(10) 0.4315(8) 0.9388(9) 0.046(4) Uani 1 1 d . . .
H7A H 0.0277 0.4287 0.9700 0.055 Uiso 1 1 calc R . .
C8 C 0.1223(9) 0.4397(8) 0.8626(9) 0.042(4) Uani 1 1 d . . .
H8A H 0.0616 0.4405 0.8415 0.051 Uiso 1 1 calc R . .
C9 C 0.2308(9) 0.4471(7) 0.8131(7) 0.029(3) Uani 1 1 d . . .
C10 C 0.3956(10) 0.4258(10) 0.9636(8) 0.050(4) Uani 1 1 d . . .
H10A H 0.4587 0.4507 0.9265 0.060 Uiso 1 1 calc R . .
C11 C 0.3643(13) 0.4709(11) 1.0361(8) 0.074(5) Uani 1 1 d . . .
H11A H 0.3452 0.5292 1.0249 0.110 Uiso 1 1 calc R . .
H11B H 0.4281 0.4622 1.0576 0.110 Uiso 1 1 calc R . .
H11C H 0.2993 0.4503 1.0726 0.110 Uiso 1 1 calc R . .
C12 C 0.4381(11) 0.3342(11) 0.9748(9) 0.073(6) Uani 1 1 d . . .
H12A H 0.4722 0.3106 0.9252 0.109 Uiso 1 1 calc R . .
H12B H 0.3746 0.3060 1.0034 0.109 Uiso 1 1 calc R . .
H12C H 0.4943 0.3281 1.0029 0.109 Uiso 1 1 calc R . .
C13 C 0.2543(10) 0.4567(8) 0.7290(8) 0.040(3) Uani 1 1 d . . .
H13A H 0.3328 0.4302 0.7053 0.048 Uiso 1 1 calc R . .
C14 C 0.1744(10) 0.4184(8) 0.6995(8) 0.048(4) Uani 1 1 d . . .
H14A H 0.1697 0.3627 0.7217 0.072 Uiso 1 1 calc R . .
H14B H 0.2025 0.4169 0.6441 0.072 Uiso 1 1 calc R . .
H14C H 0.0996 0.4507 0.7137 0.072 Uiso 1 1 calc R . .
C15 C 0.2462(11) 0.5488(9) 0.7048(9) 0.055(4) Uani 1 1 d . . .
H15A H 0.3018 0.5729 0.7204 0.083 Uiso 1 1 calc R . .
H15B H 0.1705 0.5761 0.7293 0.083 Uiso 1 1 calc R . .
H15C H 0.2613 0.5555 0.6496 0.083 Uiso 1 1 calc R . .
C16 C 0.7069(8) 0.3890(7) 0.6949(7) 0.023(3) Uani 1 1 d . . .
C17 C 0.7872(8) 0.3527(6) 0.7327(6) 0.021(3) Uani 1 1 d . . .
C18 C 0.8860(9) 0.3134(7) 0.6885(8) 0.034(3) Uani 1 1 d . . .
H18A H 0.9418 0.2883 0.7119 0.041 Uiso 1 1 calc R . .
C19 C 0.9075(9) 0.3089(8) 0.6115(8) 0.035(3) Uani 1 1 d . . .
H19A H 0.9772 0.2817 0.5822 0.042 Uiso 1 1 calc R . .
C20 C 0.8258(8) 0.3446(7) 0.5771(7) 0.027(3) Uani 1 1 d . . .
H20A H 0.8400 0.3410 0.5240 0.032 Uiso 1 1 calc R . .
C21 C 0.7246(9) 0.3850(7) 0.6183(7) 0.032(3) Uani 1 1 d . . .
C22 C 0.7642(9) 0.3543(8) 0.8169(7) 0.035(3) Uani 1 1 d . . .
H22A H 0.6932 0.3925 0.8365 0.042 Uiso 1 1 calc R . .
C23 C 0.7460(11) 0.2711(9) 0.8552(8) 0.052(4) Uani 1 1 d . . .
H23A H 0.6846 0.2519 0.8420 0.077 Uiso 1 1 calc R . .
H23B H 0.7266 0.2748 0.9104 0.077 Uiso 1 1 calc R . .
H23C H 0.8152 0.2327 0.8380 0.077 Uiso 1 1 calc R . .
C24 C 0.8579(11) 0.3856(9) 0.8386(8) 0.048(4) Uani 1 1 d . . .
H24A H 0.8725 0.4379 0.8111 0.072 Uiso 1 1 calc R . .
H24B H 0.9265 0.3460 0.8253 0.072 Uiso 1 1 calc R . .
H24C H 0.8348 0.3931 0.8934 0.072 Uiso 1 1 calc R . .
C25 C 0.6370(10) 0.4238(9) 0.5779(7) 0.041(3) Uani 1 1 d . . .
H25A H 0.5697 0.4483 0.6178 0.050 Uiso 1 1 calc R . .
C26 C 0.5978(13) 0.3628(10) 0.5399(10) 0.071(5) Uani 1 1 d . . .
H26A H 0.5479 0.3914 0.5109 0.107 Uiso 1 1 calc R . .
H26B H 0.5570 0.3255 0.5785 0.107 Uiso 1 1 calc R . .
H26C H 0.6631 0.3317 0.5056 0.107 Uiso 1 1 calc R . .
C27 C 0.6807(11) 0.4937(9) 0.5225(9) 0.056(4) Uani 1 1 d . . .
H27A H 0.6247 0.5165 0.4960 0.084 Uiso 1 1 calc R . .
H27B H 0.7513 0.4730 0.4855 0.084 Uiso 1 1 calc R . .
H27C H 0.6941 0.5363 0.5507 0.084 Uiso 1 1 calc R . .
C28 C 0.1866(9) -0.2393(7) 0.6892(7) 0.032(3) Uani 1 1 d . . .
H28A H 0.1827 -0.2959 0.6991 0.039 Uiso 1 1 calc R . .
C29 C 0.1326(8) -0.1889(7) 0.6469(7) 0.027(3) Uani 1 1 d . . .
H29A H 0.0810 -0.2024 0.6227 0.033 Uiso 1 1 calc R . .
C30 C 0.2410(8) -0.1154(7) 0.6866(7) 0.027(3) Uani 1 1 d . . .
C31 C 0.3286(8) -0.2253(6) 0.7590(7) 0.024(3) Uani 1 1 d . . .
C32 C 0.2863(9) -0.2382(7) 0.8373(7) 0.031(3) Uani 1 1 d . . .
C33 C 0.3669(10) -0.2631(8) 0.8773(7) 0.038(3) Uani 1 1 d . . .
H33A H 0.3429 -0.2722 0.9308 0.045 Uiso 1 1 calc R . .
C34 C 0.4800(9) -0.2743(7) 0.8394(7) 0.032(3) Uani 1 1 d . . .
H34A H 0.5328 -0.2902 0.8676 0.038 Uiso 1 1 calc R . .
C35 C 0.5181(9) -0.2633(7) 0.7632(7) 0.027(3) Uani 1 1 d . . .
H35A H 0.5967 -0.2723 0.7390 0.032 Uiso 1 1 calc R . .
C36 C 0.4430(9) -0.2386(6) 0.7190(6) 0.022(3) Uani 1 1 d . . .
C37 C 0.1626(10) -0.2270(9) 0.8776(8) 0.047(4) Uani 1 1 d . . .
H37A H 0.1202 -0.2075 0.8397 0.057 Uiso 1 1 calc R . .
C38 C 0.1244(13) -0.3035(13) 0.9158(13) 0.123(10) Uani 1 1 d . . .
H38A H 0.1066 -0.3350 0.8796 0.185 Uiso 1 1 calc R . .
H38B H 0.0570 -0.2909 0.9584 0.185 Uiso 1 1 calc R . .
H38C H 0.1841 -0.3356 0.9347 0.185 Uiso 1 1 calc R . .
C39 C 0.1352(16) -0.167(2) 0.9354(17) 0.200(18) Uani 1 1 d . . .
H39A H 0.0809 -0.1858 0.9813 0.300 Uiso 1 1 calc R . .
H39B H 0.1025 -0.1148 0.9162 0.300 Uiso 1 1 calc R . .
H39C H 0.2039 -0.1596 0.9476 0.300 Uiso 1 1 calc R . .
C40 C 0.4877(9) -0.2275(8) 0.6349(7) 0.039(3) Uani 1 1 d . . .
H40A H 0.4224 -0.2055 0.6149 0.047 Uiso 1 1 calc R . .
C41 C 0.5396(10) -0.3091(9) 0.5992(8) 0.047(4) Uani 1 1 d . . .
H41A H 0.4851 -0.3478 0.6161 0.070 Uiso 1 1 calc R . .
H41B H 0.6074 -0.3304 0.6147 0.070 Uiso 1 1 calc R . .
H41C H 0.5597 -0.3013 0.5437 0.070 Uiso 1 1 calc R . .
C42 C 0.5726(10) -0.1646(8) 0.6111(8) 0.045(4) Uani 1 1 d . . .
H42A H 0.5388 -0.1141 0.6373 0.067 Uiso 1 1 calc R . .
H42B H 0.5909 -0.1530 0.5562 0.067 Uiso 1 1 calc R . .
H42C H 0.6414 -0.1870 0.6249 0.067 Uiso 1 1 calc R . .
C43 C 0.1369(8) -0.0446(6) 0.5982(7) 0.024(3) Uani 1 1 d . . .
C44 C 0.0418(9) 0.0118(7) 0.6328(9) 0.039(4) Uani 1 1 d . . .
C45 C 0.0150(12) 0.0759(8) 0.5843(11) 0.055(5) Uani 1 1 d . . .
H45A H -0.0485 0.1152 0.6040 0.066 Uiso 1 1 calc R . .
C46 C 0.0751(14) 0.0854(9) 0.5101(11) 0.058(5) Uani 1 1 d . . .
H46A H 0.0531 0.1303 0.4794 0.070 Uiso 1 1 calc R . .
C47 C 0.1663(12) 0.0305(8) 0.4805(8) 0.042(4) Uani 1 1 d . . .
H47A H 0.2087 0.0382 0.4291 0.050 Uiso 1 1 calc R . .
C48 C 0.1999(10) -0.0374(7) 0.5235(7) 0.031(3) Uani 1 1 d . . .
C49 C -0.0241(10) 0.0037(8) 0.7152(9) 0.049(4) Uani 1 1 d . . .
H49A H 0.0135 -0.0475 0.7352 0.058 Uiso 1 1 calc R . .
C50 C -0.013(2) 0.0699(14) 0.7618(13) 0.144(11) Uani 1 1 d . . .
H50A H 0.0642 0.0830 0.7444 0.215 Uiso 1 1 calc R . .
H50B H -0.0301 0.0510 0.8154 0.215 Uiso 1 1 calc R . .
H50C H -0.0656 0.1187 0.7560 0.215 Uiso 1 1 calc R . .
C51 C -0.1434(15) -0.0109(16) 0.7282(12) 0.129(10) Uani 1 1 d . . .
H51A H -0.1458 -0.0495 0.6920 0.194 Uiso 1 1 calc R . .
H51B H -0.1899 0.0408 0.7210 0.194 Uiso 1 1 calc R . .
H51C H -0.1723 -0.0334 0.7800 0.194 Uiso 1 1 calc R . .
C52 C 0.3014(10) -0.0970(8) 0.4916(8) 0.040(3) Uani 1 1 d . . .
H52A H 0.3015 -0.1441 0.5295 0.048 Uiso 1 1 calc R . .
C53 C 0.4096(10) -0.0615(9) 0.4795(9) 0.053(4) Uani 1 1 d . . .
H53A H 0.4119 -0.0425 0.5276 0.080 Uiso 1 1 calc R . .
H53B H 0.4127 -0.0155 0.4420 0.080 Uiso 1 1 calc R . .
H53C H 0.4742 -0.1034 0.4611 0.080 Uiso 1 1 calc R . .
C54 C 0.3029(12) -0.1306(10) 0.4167(9) 0.063(5) Uani 1 1 d . . .
H54A H 0.2342 -0.1550 0.4240 0.095 Uiso 1 1 calc R . .
H54B H 0.3688 -0.1721 0.4007 0.095 Uiso 1 1 calc R . .
H54C H 0.3065 -0.0862 0.3777 0.095 Uiso 1 1 calc R . .
C55 C 0.9366(10) 0.5760(9) 0.5959(9) 0.048(3) Uani 1 1 d . . .
C56 C 0.8295(10) 0.7589(9) 0.8159(9) 0.048(3) Uani 1 1 d . . .
C57 C 0.3369(13) -0.0092(11) 0.9320(10) 0.069(5) Uani 1 1 d . . .
H57A H 0.2985 0.0246 0.9006 0.082 Uiso 1 1 calc R . .
C58 C 0.2840(14) -0.0185(13) 1.0086(11) 0.089(7) Uani 1 1 d . . .
H58A H 0.2100 0.0085 1.0298 0.107 Uiso 1 1 calc R . .
C59 C 0.3416(18) -0.0685(13) 1.0548(11) 0.086(6) Uani 1 1 d . . .
H59A H 0.3074 -0.0748 1.1079 0.103 Uiso 1 1 calc R . .
C60 C 0.4450(18) -0.1069(9) 1.0232(11) 0.069(5) Uani 1 1 d . . .
H60A H 0.4824 -0.1419 1.0546 0.083 Uiso 1 1 calc R . .
C61 C 0.4994(15) -0.0976(9) 0.9467(9) 0.061(5) Uani 1 1 d . . .
H61A H 0.5736 -0.1249 0.9266 0.073 Uiso 1 1 calc R . .
C62 C 0.4461(12) -0.0487(8) 0.8994(9) 0.047(4) Uani 1 1 d . . .
C63 C 0.5054(11) -0.0404(8) 0.8161(8) 0.046(4) Uani 1 1 d . . .
H63A H 0.5875 -0.0462 0.8089 0.056 Uiso 1 1 calc R . .
H63B H 0.4908 -0.0851 0.7901 0.056 Uiso 1 1 calc R . .
C64 C 0.3985(8) 0.0554(7) 0.7360(6) 0.025(3) Uani 1 1 d . . .
C65 C 0.3979(8) 0.1364(7) 0.7186(7) 0.025(3) Uani 1 1 d . . .
C66 C 0.3469(9) 0.1936(8) 0.6684(8) 0.033(3) Uani 1 1 d . . .
C67 C 0.2172(10) 0.2098(8) 0.5970(8) 0.047(4) Uani 1 1 d . . .
H67A H 0.1794 0.1757 0.5748 0.071 Uiso 1 1 calc R . .
H67B H 0.2740 0.2345 0.5566 0.071 Uiso 1 1 calc R . .
H67C H 0.1617 0.2527 0.6250 0.071 Uiso 1 1 calc R . .

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 0.0137(2) 0.0251(3) 0.0376(3) 0.0047(2) -0.0131(2) -0.00406(19)
Au2 0.0149(2) 0.0294(3) 0.0388(3) 0.0031(2) -0.0100(2) -0.0037(2)
S1 0.0177(14) 0.042(2) 0.047(2) 0.0016(16) -0.0145(14) -0.0018(13)
S2 0.0297(19) 0.081(3) 0.046(3) 0.016(2) -0.0049(16) 0.0011(18)
F1 0.106(8) 0.077(7) 0.097(8) -0.015(6) 0.026(6) -0.077(6)
F2 0.061(5) 0.042(5) 0.066(6) -0.003(4) -0.006(4) 0.007(4)
F3 0.068(6) 0.093(8) 0.085(8) -0.029(6) -0.027(5) -0.032(5)
F4 0.075(7) 0.170(12) 0.060(8) -0.007(7) 0.028(6) -0.011(7)
F5 0.023(4) 0.144(9) 0.073(7) -0.036(6) -0.018(4) -0.036(5)
F6 0.038(5) 0.079(7) 0.105(8) -0.012(6) -0.028(5) 0.005(4)
O1 0.031(5) 0.032(5) 0.055(6) 0.007(4) -0.027(4) -0.006(4)
O2 0.044(6) 0.038(6) 0.088(8) 0.022(5) -0.044(5) -0.016(5)
O3 0.042(5) 0.040(5) 0.035(6) 0.003(4) -0.015(4) -0.009(4)
O4 0.022(5) 0.100(9) 0.070(8) -0.012(6) -0.021(5) 0.009(5)
O5 0.031(5) 0.100(9) 0.061(8) 0.022(6) 0.000(5) -0.017(6)
O6 0.062(7) 0.141(12) 0.045(8) 0.020(7) -0.017(6) 0.028(7)
N1 0.008(4) 0.031(6) 0.040(7) 0.004(5) -0.004(4) -0.008(4)
N2 0.008(4) 0.033(6) 0.029(6) 0.006(5) -0.005(4) 0.001(4)
N3 0.016(5) 0.026(6) 0.030(6) 0.007(4) -0.008(4) -0.007(4)
N4 0.018(5) 0.028(6) 0.032(6) 0.003(5) -0.016(4) -0.002(4)
N5 0.019(5) 0.063(8) 0.036(7) 0.013(6) -0.014(5) -0.008(5)
N6 0.029(5) 0.038(7) 0.029(7) 0.011(5) -0.009(5) -0.004(5)
N7 0.029(5) 0.024(6) 0.041(7) -0.008(5) -0.011(5) 0.003(5)
N8 0.004(4) 0.030(6) 0.046(7) 0.002(5) -0.006(4) -0.003(4)
C1 0.024(6) 0.033(7) 0.035(8) 0.003(6) -0.011(5) -0.010(5)
C2 0.019(6) 0.014(6) 0.043(8) 0.007(5) -0.002(5) 0.000(5)
C3 0.014(6) 0.025(7) 0.047(9) 0.011(6) -0.006(5) 0.002(5)
C4 0.014(6) 0.025(7) 0.033(8) -0.004(6) 0.003(5) -0.007(5)
C5 0.021(6) 0.051(9) 0.044(10) -0.003(7) -0.007(6) -0.007(6)
C6 0.029(7) 0.058(10) 0.054(10) -0.005(8) -0.003(7) -0.009(7)
C7 0.015(6) 0.045(9) 0.065(12) 0.002(8) 0.008(6) -0.006(6)
C8 0.010(6) 0.041(8) 0.069(12) 0.012(7) -0.004(6) -0.009(5)
C9 0.019(6) 0.027(7) 0.045(9) 0.008(6) -0.015(6) -0.006(5)
C10 0.025(7) 0.088(12) 0.041(10) -0.005(8) -0.006(6) -0.023(7)
C11 0.073(11) 0.117(15) 0.033(10) -0.014(10) 0.006(8) -0.054(11)
C12 0.033(9) 0.124(17) 0.060(12) 0.007(11) -0.027(8) 0.010(9)
C13 0.019(6) 0.039(8) 0.059(10) 0.007(7) -0.017(6) 0.010(5)
C14 0.035(7) 0.051(9) 0.062(11) -0.001(8) -0.022(7) -0.004(7)
C15 0.039(8) 0.059(10) 0.072(12) 0.026(8) -0.030(8) -0.011(7)
C16 0.010(5) 0.028(7) 0.026(8) 0.010(5) -0.001(5) -0.005(4)
C17 0.015(5) 0.025(6) 0.029(8) 0.004(5) -0.012(5) -0.010(5)
C18 0.017(6) 0.034(8) 0.051(10) 0.004(6) -0.015(6) 0.006(5)
C19 0.018(6) 0.044(8) 0.039(9) -0.002(6) -0.007(6) 0.010(5)
C20 0.017(6) 0.033(7) 0.032(8) -0.006(6) -0.004(5) -0.007(5)
C21 0.024(6) 0.040(8) 0.032(9) 0.010(6) -0.013(6) -0.003(5)
C22 0.015(6) 0.058(9) 0.035(9) 0.008(7) -0.014(5) -0.005(6)
C23 0.044(8) 0.082(12) 0.030(9) 0.028(8) -0.019(7) -0.015(8)
C24 0.041(8) 0.075(11) 0.037(9) 0.013(7) -0.024(7) -0.022(7)
C25 0.025(7) 0.072(10) 0.028(8) -0.005(7) -0.010(6) -0.005(6)
C26 0.057(10) 0.071(12) 0.109(15) -0.007(10) -0.061(10) -0.004(8)
C27 0.038(8) 0.069(11) 0.061(11) 0.013(8) -0.026(7) 0.006(7)
C28 0.028(6) 0.024(7) 0.052(9) 0.005(6) -0.020(6) -0.007(5)
C29 0.006(5) 0.030(7) 0.050(9) -0.006(6) -0.013(5) -0.002(5)
C30 0.010(5) 0.036(7) 0.033(8) 0.006(6) -0.010(5) 0.005(5)
C31 0.018(6) 0.016(6) 0.050(9) -0.006(6) -0.025(6) -0.002(5)
C32 0.027(6) 0.041(8) 0.032(9) 0.010(6) -0.016(6) -0.012(5)
C33 0.038(7) 0.056(9) 0.023(8) 0.010(6) -0.014(6) -0.011(6)
C34 0.026(6) 0.035(7) 0.044(9) 0.007(6) -0.026(6) -0.008(5)
C35 0.019(6) 0.022(7) 0.045(9) 0.003(6) -0.019(6) 0.001(5)
C36 0.025(6) 0.016(6) 0.025(7) 0.003(5) -0.007(5) -0.003(5)
C37 0.018(6) 0.082(11) 0.036(9) 0.003(8) 0.004(6) -0.017(7)
C38 0.031(9) 0.16(2) 0.16(2) 0.106(18) -0.020(11) -0.045(11)
C39 0.034(11) 0.33(4) 0.23(3) -0.19(3) 0.031(15) -0.026(18)
C40 0.018(6) 0.060(10) 0.038(9) 0.009(7) -0.015(6) 0.004(6)
C41 0.030(7) 0.073(11) 0.042(10) 0.000(8) -0.014(6) -0.016(7)
C42 0.037(7) 0.044(9) 0.040(9) 0.015(7) 0.006(6) -0.006(6)
C43 0.015(5) 0.021(6) 0.044(8) 0.003(5) -0.023(5) -0.003(5)
C44 0.021(6) 0.028(7) 0.082(12) 0.005(7) -0.038(7) -0.008(5)
C45 0.038(8) 0.033(8) 0.114(16) -0.007(9) -0.053(9) 0.001(6)
C46 0.076(11) 0.031(9) 0.096(15) 0.022(9) -0.069(11) -0.021(8)
C47 0.054(9) 0.036(8) 0.049(10) 0.022(7) -0.036(7) -0.020(7)
C48 0.032(7) 0.028(7) 0.038(9) 0.008(6) -0.017(6) -0.009(5)
C49 0.026(7) 0.036(8) 0.078(12) -0.014(8) -0.012(7) 0.015(6)
C50 0.16(2) 0.11(2) 0.11(2) -0.061(16) 0.062(17) -0.050(17)
C51 0.075(14) 0.24(3) 0.088(18) 0.074(17) -0.039(12) -0.079(17)
C52 0.028(7) 0.059(9) 0.036(9) 0.010(7) -0.011(6) -0.016(6)
C53 0.028(7) 0.076(11) 0.062(11) 0.002(8) -0.017(7) -0.021(7)
C54 0.054(10) 0.073(12) 0.072(13) 0.002(9) -0.029(9) -0.015(8)
C55 0.014(4) 0.067(7) 0.065(8) -0.011(6) -0.007(5) -0.014(5)
C56 0.014(4) 0.067(7) 0.065(8) -0.011(6) -0.007(5) -0.014(5)
C57 0.056(10) 0.101(14) 0.053(12) 0.023(10) -0.024(9) -0.022(10)
C58 0.050(10) 0.15(2) 0.057(14) 0.027(12) -0.006(9) -0.011(11)
C59 0.102(16) 0.099(16) 0.064(15) 0.026(12) -0.029(12) -0.044(14)
C60 0.113(16) 0.037(10) 0.068(14) 0.013(9) -0.047(12) -0.012(10)
C61 0.104(13) 0.044(10) 0.044(11) 0.006(8) -0.045(10) 0.003(9)
C62 0.047(9) 0.044(9) 0.057(11) 0.015(7) -0.027(8) -0.011(7)
C63 0.037(8) 0.046(9) 0.063(11) 0.016(7) -0.031(7) -0.008(6)
C64 0.013(5) 0.042(8) 0.025(7) 0.010(6) -0.017(5) -0.003(5)
C65 0.006(5) 0.035(8) 0.036(8) 0.001(6) -0.010(5) 0.000(5)
C66 0.011(6) 0.038(8) 0.049(9) 0.000(7) -0.010(5) 0.000(5)
C67 0.035(7) 0.061(10) 0.055(10) 0.008(8) -0.032(7) -0.005(7)

_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 C30 1.991(12) . ?
Au1 C64 2.033(11) . ?
Au2 C3 1.977(12) . ?
Au2 N8 2.047(9) . ?
S1 O4 1.421(8) . ?
S1 O3 1.432(9) . ?
S1 N5 1.561(10) . ?
S1 C55 1.825(15) . ?
S2 O6 1.427(10) . ?
S2 O5 1.464(10) . ?
S2 N5 1.578(11) . ?
S2 C56 1.818(15) . ?
F1 C55 1.334(16) . ?
F2 C55 1.311(14) . ?
F3 C55 1.301(16) . ?
F4 C56 1.373(17) . ?
F5 C56 1.366(13) . ?
F6 C56 1.255(16) . ?
O1 C66 1.321(14) . ?
O1 C67 1.470(14) . ?
O2 C66 1.183(14) . ?
N1 C3 1.352(14) . ?
N1 C1 1.373(14) . ?
N1 C4 1.466(13) . ?
N2 C3 1.343(13) . ?
N2 C2 1.392(14) . ?
N2 C16 1.454(13) . ?
N3 C30 1.365(14) . ?
N3 C28 1.408(14) . ?
N3 C31 1.439(13) . ?
N4 C29 1.375(14) . ?
N4 C30 1.380(13) . ?
N4 C43 1.436(13) . ?
N6 N7 1.347(13) . ?
N6 C64 1.361(13) . ?
N6 C63 1.474(15) . ?
N7 N8 1.304(13) . ?
N8 C65 1.386(13) . ?
C1 C2 1.342(15) . ?
C4 C5 1.377(17) . ?
C4 C9 1.426(16) . ?
C5 C6 1.411(17) . ?
C5 C10 1.523(17) . ?
C6 C7 1.388(19) . ?
C7 C8 1.354(19) . ?
C8 C9 1.416(16) . ?
C9 C13 1.491(17) . ?
C10 C11 1.512(19) . ?
C10 C12 1.55(2) . ?
C13 C14 1.516(17) . ?
C13 C15 1.552(17) . ?
C16 C21 1.370(16) . ?
C16 C17 1.417(14) . ?
C17 C18 1.370(15) . ?
C17 C22 1.498(16) . ?
C18 C19 1.373(17) . ?
C19 C20 1.387(15) . ?
C20 C21 1.377(16) . ?
C21 C25 1.533(16) . ?
C22 C23 1.514(18) . ?
C22 C24 1.527(16) . ?
C25 C26 1.504(19) . ?
C25 C27 1.534(19) . ?
C28 C29 1.333(15) . ?
C31 C32 1.394(16) . ?
C31 C36 1.400(15) . ?
C32 C33 1.410(15) . ?
C32 C37 1.500(16) . ?
C33 C34 1.377(16) . ?
C34 C35 1.350(16) . ?
C35 C36 1.409(15) . ?
C36 C40 1.492(16) . ?
C37 C39 1.46(3) . ?
C37 C38 1.48(2) . ?
C40 C41 1.528(18) . ?
C40 C42 1.555(17) . ?
C43 C48 1.378(16) . ?
C43 C44 1.420(16) . ?
C44 C45 1.392(19) . ?
C44 C49 1.51(2) . ?
C45 C46 1.36(2) . ?
C46 C47 1.35(2) . ?
C47 C48 1.400(16) . ?
C48 C52 1.488(17) . ?
C49 C51 1.50(2) . ?
C49 C50 1.51(2) . ?
C52 C53 1.516(16) . ?
C52 C54 1.534(19) . ?
C57 C58 1.38(2) . ?
C57 C62 1.40(2) . ?
C58 C59 1.41(2) . ?
C59 C60 1.34(2) . ?
C60 C61 1.38(2) . ?
C61 C62 1.383(18) . ?
C62 C63 1.502(19) . ?
C64 C65 1.356(15) . ?
C65 C66 1.471(16) . ?

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
C30 Au1 C64 176.9(4) . . ?
C3 Au2 N8 178.6(4) . . ?
O4 S1 O3 118.0(6) . . ?
O4 S1 N5 116.4(6) . . ?
O3 S1 N5 107.4(5) . . ?
O4 S1 C55 105.6(6) . . ?
O3 S1 C55 103.8(6) . . ?
N5 S1 C55 103.9(7) . . ?
O6 S2 O5 119.7(7) . . ?
O6 S2 N5 108.5(6) . . ?
O5 S2 N5 116.0(6) . . ?
O6 S2 C56 106.0(8) . . ?
O5 S2 C56 103.5(6) . . ?
N5 S2 C56 100.7(7) . . ?
C66 O1 C67 114.5(9) . . ?
C3 N1 C1 111.1(9) . . ?
C3 N1 C4 124.4(9) . . ?
C1 N1 C4 123.9(10) . . ?
C3 N2 C2 111.6(9) . . ?
C3 N2 C16 122.9(10) . . ?
C2 N2 C16 125.3(9) . . ?
C30 N3 C28 109.6(9) . . ?
C30 N3 C31 123.5(9) . . ?
C28 N3 C31 126.2(9) . . ?
C29 N4 C30 111.5(9) . . ?
C29 N4 C43 124.4(9) . . ?
C30 N4 C43 123.7(9) . . ?
S1 N5 S2 123.9(6) . . ?
N7 N6 C64 113.4(9) . . ?
N7 N6 C63 117.3(10) . . ?
C64 N6 C63 129.3(11) . . ?
N8 N7 N6 104.4(9) . . ?
N7 N8 C65 111.0(9) . . ?
N7 N8 Au2 120.4(7) . . ?
C65 N8 Au2 128.0(7) . . ?
C2 C1 N1 107.5(11) . . ?
C1 C2 N2 105.5(10) . . ?
N2 C3 N1 104.2(10) . . ?
N2 C3 Au2 127.9(8) . . ?
N1 C3 Au2 127.8(8) . . ?
C5 C4 C9 125.3(10) . . ?
C5 C4 N1 117.5(10) . . ?
C9 C4 N1 117.2(11) . . ?
C4 C5 C6 116.5(12) . . ?
C4 C5 C10 122.5(11) . . ?
C6 C5 C10 121.0(13) . . ?
C7 C6 C5 120.3(14) . . ?
C8 C7 C6 121.6(12) . . ?
C7 C8 C9 122.1(12) . . ?
C8 C9 C4 114.2(12) . . ?
C8 C9 C13 122.8(11) . . ?
C4 C9 C13 122.9(10) . . ?
C11 C10 C5 112.8(12) . . ?
C11 C10 C12 112.8(14) . . ?
C5 C10 C12 108.7(12) . . ?
C9 C13 C14 113.1(11) . . ?
C9 C13 C15 109.0(11) . . ?
C14 C13 C15 109.2(10) . . ?
C21 C16 C17 122.8(10) . . ?
C21 C16 N2 119.8(9) . . ?
C17 C16 N2 117.3(10) . . ?
C18 C17 C16 116.5(11) . . ?
C18 C17 C22 121.4(10) . . ?
C16 C17 C22 122.1(10) . . ?
C17 C18 C19 122.4(11) . . ?
C18 C19 C20 119.0(11) . . ?
C21 C20 C19 121.5(12) . . ?
C16 C21 C20 117.8(10) . . ?
C16 C21 C25 122.6(11) . . ?
C20 C21 C25 119.7(12) . . ?
C17 C22 C23 111.4(11) . . ?
C17 C22 C24 112.1(10) . . ?
C23 C22 C24 109.9(10) . . ?
C26 C25 C21 113.0(12) . . ?
C26 C25 C27 111.9(13) . . ?
C21 C25 C27 110.6(10) . . ?
C29 C28 N3 107.9(10) . . ?
C28 C29 N4 106.8(9) . . ?
N3 C30 N4 104.1(9) . . ?
N3 C30 Au1 123.9(8) . . ?
N4 C30 Au1 131.9(8) . . ?
C32 C31 C36 124.3(10) . . ?
C32 C31 N3 118.1(9) . . ?
C36 C31 N3 117.5(11) . . ?
C31 C32 C33 116.0(11) . . ?
C31 C32 C37 122.8(10) . . ?
C33 C32 C37 121.2(12) . . ?
C34 C33 C32 120.6(12) . . ?
C35 C34 C33 121.9(11) . . ?
C34 C35 C36 121.1(10) . . ?
C31 C36 C35 116.0(11) . . ?
C31 C36 C40 124.2(10) . . ?
C35 C36 C40 119.8(10) . . ?
C39 C37 C38 108(2) . . ?
C39 C37 C32 110.8(13) . . ?
C38 C37 C32 112.1(13) . . ?
C36 C40 C41 110.9(10) . . ?
C36 C40 C42 112.3(11) . . ?
C41 C40 C42 111.2(10) . . ?
C48 C43 C44 124.0(11) . . ?
C48 C43 N4 119.2(10) . . ?
C44 C43 N4 116.7(11) . . ?
C45 C44 C43 114.3(14) . . ?
C45 C44 C49 122.6(13) . . ?
C43 C44 C49 123.0(11) . . ?
C46 C45 C44 123.6(14) . . ?
C47 C46 C45 119.5(13) . . ?
C46 C47 C48 122.0(14) . . ?
C43 C48 C47 116.6(12) . . ?
C43 C48 C52 121.3(10) . . ?
C47 C48 C52 122.0(12) . . ?
C51 C49 C44 114.4(13) . . ?
C51 C49 C50 113.6(16) . . ?
C44 C49 C50 113.2(13) . . ?
C48 C52 C53 112.1(12) . . ?
C48 C52 C54 113.5(11) . . ?
C53 C52 C54 108.5(11) . . ?
F3 C55 F2 108.4(12) . . ?
F3 C55 F1 109.5(11) . . ?
F2 C55 F1 107.9(13) . . ?
F3 C55 S1 110.2(11) . . ?
F2 C55 S1 110.5(9) . . ?
F1 C55 S1 110.3(10) . . ?
F6 C56 F5 111.6(13) . . ?
F6 C56 F4 106.8(12) . . ?
F5 C56 F4 104.8(12) . . ?
F6 C56 S2 114.2(11) . . ?
F5 C56 S2 110.3(9) . . ?
F4 C56 S2 108.7(11) . . ?
C58 C57 C62 121.6(15) . . ?
C57 C58 C59 118.9(18) . . ?
C60 C59 C58 119.3(19) . . ?
C59 C60 C61 122.4(17) . . ?
C60 C61 C62 120.1(17) . . ?
C61 C62 C57 117.7(15) . . ?
C61 C62 C63 119.5(14) . . ?
C57 C62 C63 122.8(12) . . ?
N6 C63 C62 112.9(11) . . ?
C65 C64 N6 103.7(10) . . ?
C65 C64 Au1 132.6(8) . . ?
N6 C64 Au1 123.8(8) . . ?
C64 C65 N8 107.5(9) . . ?
C64 C65 C66 133.1(11) . . ?
N8 C65 C66 119.2(10) . . ?
O2 C66 O1 125.7(11) . . ?
O2 C66 C65 125.0(11) . . ?
O1 C66 C65 109.3(11) . . ?

_diffrn_measured_fraction_theta_max 0.939
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         2.315
_refine_diff_density_min         -3.400
_refine_diff_density_rms         0.215
_database_code_depnum_ccdc_archive 'CCDC 935201'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_nd072012_0m
#TrackingRef 'web_deposit_cif_file_1_NihalDeligonul_1366666348.coumarin nd072012_0m.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C53 H63 Au N5 O3'

_chemical_formula_sum            'C53 H63 Au N5 O3'

_chemical_formula_weight         1015.05



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'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/c



loop_

_symmetry_equiv_pos_as_xyz




'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'



_cell_length_a                   18.156(2)

_cell_length_b                   14.8551(16)

_cell_length_c                   20.079(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 116.0590(10)

_cell_angle_gamma                90.00

_cell_volume                     4865.0(9)

_cell_formula_units_Z            4

_cell_measurement_temperature    160(2)

_cell_measurement_reflns_used    9911

_cell_measurement_theta_min      2.26

_cell_measurement_theta_max      23.60



_exptl_crystal_description       needles

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.34

_exptl_crystal_size_mid          0.08

_exptl_crystal_size_min          0.05

_exptl_crystal_density_meas      'not measured'

_exptl_crystal_density_diffrn    1.386

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2076

_exptl_absorpt_coefficient_mu    3.070

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.4225

_exptl_absorpt_correction_T_max  0.8567

_exptl_absorpt_process_details   'AXScale in APEX 2 (Bruker, 2004)'



_exptl_special_details           
;

?

;



_diffrn_ambient_temperature      160(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'AXScale in APEX II CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        none

_diffrn_reflns_number            61121

_diffrn_reflns_av_R_equivalents  0.0538

_diffrn_reflns_av_sigmaI/netI    0.0451

_diffrn_reflns_limit_h_min       -23

_diffrn_reflns_limit_h_max       23

_diffrn_reflns_limit_k_min       -19

_diffrn_reflns_limit_k_max       19

_diffrn_reflns_limit_l_min       -26

_diffrn_reflns_limit_l_max       26

_diffrn_reflns_theta_min         1.25

_diffrn_reflns_theta_max         28.47

_reflns_number_total             12140

_reflns_number_gt                9142

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker 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           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] 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         12140

_refine_ls_number_parameters     529

_refine_ls_number_restraints     48

_refine_ls_R_factor_all          0.0543

_refine_ls_R_factor_gt           0.0315

_refine_ls_wR_factor_ref         0.0844

_refine_ls_wR_factor_gt          0.0716

_refine_ls_goodness_of_fit_ref   1.082

_refine_ls_restrained_S_all      1.080

_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





























































































































C48 C 0.6921(3) 0.1947(4) 0.8346(3) 0.1244(13) Uani 1 1 d GU . .
H48 H 0.7059 0.1930 0.7942 0.149 Uiso 1 1 calc R . .
C49 C 0.6611(3) 0.2733(3) 0.8502(3) 0.1244(13) Uani 1 1 d GU . .
H49 H 0.6538 0.3253 0.8203 0.149 Uiso 1 1 calc R . .
C50 C 0.6408(3) 0.2758(3) 0.9093(3) 0.1244(13) Uani 1 1 d GU . .
H50 H 0.6197 0.3296 0.9200 0.149 Uiso 1 1 calc R . .
C51 C 0.6516(3) 0.1998(4) 0.9529(3) 0.1244(13) Uani 1 1 d GU . .
H51 H 0.6377 0.2015 0.9934 0.149 Uiso 1 1 calc R . .
C52 C 0.6825(3) 0.1211(3) 0.9374(3) 0.1244(13) Uani 1 1 d GU . .
H52 H 0.6899 0.0692 0.9672 0.149 Uiso 1 1 calc R . .
C53 C 0.7028(3) 0.1186(3) 0.8782(3) 0.1244(13) Uani 1 1 d GU . .
H53 H 0.7240 0.0649 0.8676 0.149 Uiso 1 1 calc R . .
Au1 Au 0.196781(8) 0.297143(8) 0.187181(7) 0.02512(5) Uani 1 1 d . . .
C1 C 0.1861(2) 0.2259(2) 0.09756(19) 0.0252(7) Uani 1 1 d . . .
C2 C 0.1359(2) 0.1366(2) -0.00397(18) 0.0284(8) Uani 1 1 d . . .
H2 H 0.0999 0.0983 -0.0423 0.034 Uiso 1 1 calc R . .
C3 C 0.2114(2) 0.1632(2) 0.00744(19) 0.0310(8) Uani 1 1 d . . .
H3 H 0.2387 0.1478 -0.0219 0.037 Uiso 1 1 calc R . .
C4 C 0.0483(2) 0.1613(2) 0.06209(17) 0.0243(7) Uani 1 1 d . . .
C5 C 0.0501(2) 0.0924(2) 0.10945(19) 0.0307(8) Uani 1 1 d . . .
C6 C -0.0220(2) 0.0772(3) 0.1169(2) 0.0369(9) Uani 1 1 d . . .
H6 H -0.0233 0.0305 0.1488 0.044 Uiso 1 1 calc R . .
C7 C -0.0912(2) 0.1285(3) 0.0791(2) 0.0398(9) Uani 1 1 d . . .
H7 H -0.1396 0.1164 0.0846 0.048 Uiso 1 1 calc R . .
C8 C -0.0907(2) 0.1977(2) 0.0330(2) 0.0371(9) Uani 1 1 d . . .
H8 H -0.1387 0.2331 0.0080 0.045 Uiso 1 1 calc R . .
C9 C -0.0208(2) 0.2162(2) 0.02288(19) 0.0291(8) Uani 1 1 d . . .
C10 C 0.1244(2) 0.0347(2) 0.1517(2) 0.0368(9) Uani 1 1 d . . .
H10 H 0.1654 0.0483 0.1323 0.044 Uiso 1 1 calc R . .
C11 C 0.1643(3) 0.0561(3) 0.2343(2) 0.0511(11) Uani 1 1 d . . .
H11A H 0.1825 0.1190 0.2419 0.077 Uiso 1 1 calc R . .
H11B H 0.2115 0.0164 0.2599 0.077 Uiso 1 1 calc R . .
H11C H 0.1244 0.0466 0.2544 0.077 Uiso 1 1 calc R . .
C12 C 0.1044(3) -0.0660(3) 0.1397(3) 0.0538(12) Uani 1 1 d . . .
H12A H 0.0614 -0.0806 0.1550 0.081 Uiso 1 1 calc R . .
H12B H 0.1537 -0.1011 0.1693 0.081 Uiso 1 1 calc R . .
H12C H 0.0852 -0.0807 0.0871 0.081 Uiso 1 1 calc R . .
C13 C -0.0190(2) 0.2927(2) -0.0263(2) 0.0359(9) Uani 1 1 d . . .
H13 H 0.0190 0.2750 -0.0481 0.043 Uiso 1 1 calc R . .
C14 C -0.1029(3) 0.3124(3) -0.0905(2) 0.0482(11) Uani 1 1 d . . .
H14A H -0.1248 0.2573 -0.1192 0.072 Uiso 1 1 calc R . .
H14B H -0.0971 0.3587 -0.1226 0.072 Uiso 1 1 calc R . .
H14C H -0.1404 0.3337 -0.0708 0.072 Uiso 1 1 calc R . .
C15 C 0.0143(3) 0.3782(3) 0.0179(2) 0.0514(11) Uani 1 1 d . . .
H15A H -0.0238 0.3995 0.0371 0.077 Uiso 1 1 calc R . .
H15B H 0.0203 0.4245 -0.0141 0.077 Uiso 1 1 calc R . .
H15C H 0.0678 0.3660 0.0594 0.077 Uiso 1 1 calc R . .
C16 C 0.3204(2) 0.2625(3) 0.1015(2) 0.0314(8) Uani 1 1 d . . .
C17 C 0.3223(2) 0.3520(3) 0.0801(2) 0.0390(9) Uani 1 1 d . . .
C18 C 0.3977(3) 0.3953(3) 0.1131(3) 0.0543(11) Uani 1 1 d . . .
H18 H 0.4020 0.4561 0.1004 0.065 Uiso 1 1 calc R . .
C19 C 0.4667(3) 0.3515(4) 0.1639(3) 0.0593(13) Uani 1 1 d . . .
H19 H 0.5173 0.3829 0.1864 0.071 Uiso 1 1 calc R . .
C20 C 0.4628(3) 0.2630(3) 0.1822(2) 0.0538(12) Uani 1 1 d . . .
H20 H 0.5110 0.2339 0.2170 0.065 Uiso 1 1 calc R . .
C21 C 0.3890(2) 0.2154(3) 0.1504(2) 0.0393(9) Uani 1 1 d . . .
C22 C 0.3846(3) 0.1175(3) 0.1693(2) 0.0461(10) Uani 1 1 d . . .
H22 H 0.3320 0.0920 0.1312 0.055 Uiso 1 1 calc R . .
C23 C 0.3839(4) 0.1101(4) 0.2449(3) 0.0898(19) Uani 1 1 d . . .
H23A H 0.4354 0.1342 0.2832 0.135 Uiso 1 1 calc R . .
H23B H 0.3783 0.0468 0.2555 0.135 Uiso 1 1 calc R . .
H23C H 0.3377 0.1447 0.2444 0.135 Uiso 1 1 calc R . .
C24 C 0.4544(3) 0.0618(3) 0.1692(3) 0.0777(16) Uani 1 1 d . . .
H24A H 0.4570 0.0697 0.1218 0.117 Uiso 1 1 calc R . .
H24B H 0.4453 -0.0018 0.1759 0.117 Uiso 1 1 calc R . .
H24C H 0.5062 0.0816 0.2097 0.117 Uiso 1 1 calc R . .
C25 C 0.2484(2) 0.3996(3) 0.0230(3) 0.0486(11) Uani 1 1 d . . .
H25 H 0.2004 0.3582 0.0083 0.058 Uiso 1 1 calc R . .
C26 C 0.2289(3) 0.4851(3) 0.0537(4) 0.0888(19) Uani 1 1 d . . .
H26A H 0.2185 0.4702 0.0963 0.133 Uiso 1 1 calc R . .
H26B H 0.1801 0.5137 0.0152 0.133 Uiso 1 1 calc R . .
H26C H 0.2754 0.5267 0.0692 0.133 Uiso 1 1 calc R . .
C27 C 0.2610(3) 0.4190(4) -0.0463(3) 0.0763(17) Uani 1 1 d . . .
H27A H 0.3104 0.4558 -0.0326 0.114 Uiso 1 1 calc R . .
H27B H 0.2133 0.4515 -0.0826 0.114 Uiso 1 1 calc R . .
H27C H 0.2675 0.3621 -0.0678 0.114 Uiso 1 1 calc R . .
C28 C 0.2069(2) 0.3703(2) 0.27569(19) 0.0283(8) Uani 1 1 d . . .
C29 C 0.2725(2) 0.4004(2) 0.33994(18) 0.0286(7) Uani 1 1 d . . .
C30 C 0.3624(2) 0.3797(3) 0.3669(2) 0.0388(9) Uani 1 1 d . . .
C31 C 0.4154(3) 0.4368(4) 0.4334(3) 0.0753(16) Uani 1 1 d . . .
H31A H 0.4086 0.5005 0.4191 0.113 Uiso 1 1 calc R . .
H31B H 0.4730 0.4196 0.4508 0.113 Uiso 1 1 calc R . .
H31C H 0.3988 0.4273 0.4732 0.113 Uiso 1 1 calc R . .
C32 C 0.3782(3) 0.2818(3) 0.3889(4) 0.086(2) Uani 1 1 d . . .
H32A H 0.3673 0.2708 0.4318 0.129 Uiso 1 1 calc R . .
H32B H 0.4355 0.2672 0.4017 0.129 Uiso 1 1 calc R . .
H32C H 0.3420 0.2440 0.3474 0.129 Uiso 1 1 calc R . .
C33 C 0.3888(3) 0.3973(4) 0.3059(3) 0.0840(19) Uani 1 1 d . . .
H33A H 0.3574 0.3586 0.2632 0.126 Uiso 1 1 calc R . .
H33B H 0.4474 0.3842 0.3244 0.126 Uiso 1 1 calc R . .
H33C H 0.3787 0.4606 0.2906 0.126 Uiso 1 1 calc R . .
C34 C 0.0552(2) 0.3942(2) 0.23551(19) 0.0317(8) Uani 1 1 d . . .
H34A H 0.0469 0.3934 0.1834 0.038 Uiso 1 1 calc R . .
H34B H 0.0255 0.4470 0.2416 0.038 Uiso 1 1 calc R . .
C35 C 0.0178(2) 0.3098(2) 0.24986(19) 0.0296(8) Uani 1 1 d . . .
C43 C 0.0641(2) 0.2445(3) 0.2963(2) 0.0350(8) Uani 1 1 d . . .
H43 H 0.1218 0.2527 0.3219 0.042 Uiso 1 1 calc R . .
C42 C 0.0289(3) 0.1630(3) 0.3084(2) 0.0398(9) Uani 1 1 d . . .
O1 O -0.05522(16) 0.15342(17) 0.26990(14) 0.0404(6) Uani 1 1 d . . .
C41 C -0.1034(2) 0.2213(2) 0.2255(2) 0.0343(9) Uani 1 1 d . . .
C36 C -0.0701(2) 0.2994(2) 0.21194(19) 0.0292(7) Uani 1 1 d . . .
C37 C -0.1257(2) 0.3625(3) 0.1639(2) 0.0372(9) Uani 1 1 d . . .
H37 H -0.1057 0.4163 0.1521 0.045 Uiso 1 1 calc R . .
C38 C -0.2081(3) 0.3476(3) 0.1341(2) 0.0490(11) Uani 1 1 d . . .
H38 H -0.2447 0.3910 0.1015 0.059 Uiso 1 1 calc R . .
C39 C -0.2394(3) 0.2689(3) 0.1509(3) 0.0510(11) Uani 1 1 d . . .
N4 N 0.1638(2) 0.4533(2) 0.34692(16) 0.0349(7) Uani 1 1 d . . .
N1 N 0.24169(17) 0.21729(18) 0.07010(16) 0.0266(6) Uani 1 1 d . . .
N2 N 0.12119(17) 0.17643(17) 0.05149(15) 0.0236(6) Uani 1 1 d . . .
N3 N 0.2447(2) 0.4505(2) 0.38140(16) 0.0357(7) Uani 1 1 d . . .
N5 N 0.14174(17) 0.40542(18) 0.28322(15) 0.0283(6) Uani 1 1 d . . .
O3 O -0.32277(19) 0.2626(2) 0.1203(2) 0.0711(10) Uani 1 1 d . . .
C40 C -0.1873(3) 0.2042(3) 0.1953(2) 0.0449(10) Uani 1 1 d . . .
H40 H -0.2077 0.1495 0.2052 0.054 Uiso 1 1 calc R . .
O2 O 0.06477(18) 0.1007(2) 0.34785(17) 0.0581(8) Uani 1 1 d . . .
C44 C -0.3567(4) 0.1805(4) 0.1324(4) 0.097(2) Uani 1 1 d . . .
H44A H -0.3422 0.1306 0.1085 0.146 Uiso 1 1 calc R . .
H44B H -0.4165 0.1859 0.1112 0.146 Uiso 1 1 calc R . .
H44C H -0.3345 0.1690 0.1857 0.146 Uiso 1 1 calc R . .
C46 C 0.5635(3) 0.4688(4) 0.0641(3) 0.0646(14) Uani 1 1 d . . .
H46 H 0.6072 0.4472 0.1084 0.078 Uiso 1 1 calc R . .
C45 C 0.5229(4) 0.4123(4) 0.0060(3) 0.0712(15) Uani 1 1 d . . .
H45 H 0.5387 0.3508 0.0098 0.085 Uiso 1 1 calc R . .
C47 C 0.5404(4) 0.5572(4) 0.0578(3) 0.0699(15) Uani 1 1 d . . .
H47 H 0.5684 0.5975 0.0977 0.084 Uiso 1 1 calc R . .



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






























































C48 0.093(2) 0.138(3) 0.139(3) -0.040(2) 0.049(2) -0.017(2)
C49 0.093(2) 0.138(3) 0.139(3) -0.040(2) 0.049(2) -0.017(2)
C50 0.093(2) 0.138(3) 0.139(3) -0.040(2) 0.049(2) -0.017(2)
C51 0.093(2) 0.138(3) 0.139(3) -0.040(2) 0.049(2) -0.017(2)
C52 0.093(2) 0.138(3) 0.139(3) -0.040(2) 0.049(2) -0.017(2)
C53 0.093(2) 0.138(3) 0.139(3) -0.040(2) 0.049(2) -0.017(2)
Au1 0.02669(8) 0.02496(7) 0.02840(8) -0.00548(6) 0.01641(6) -0.00215(6)
C1 0.0282(18) 0.0227(17) 0.0299(18) 0.0018(13) 0.0174(15) 0.0022(13)
C2 0.040(2) 0.0262(18) 0.0257(18) -0.0038(14) 0.0203(16) -0.0004(15)
C3 0.042(2) 0.0310(19) 0.0291(19) 0.0002(15) 0.0243(17) 0.0061(17)
C4 0.0308(18) 0.0233(17) 0.0266(17) -0.0078(14) 0.0198(15) -0.0068(14)
C5 0.046(2) 0.0251(18) 0.0285(18) -0.0063(14) 0.0230(17) -0.0070(16)
C6 0.053(3) 0.036(2) 0.035(2) -0.0068(16) 0.031(2) -0.0129(18)
C7 0.043(2) 0.048(2) 0.044(2) -0.0114(19) 0.032(2) -0.0153(19)
C8 0.036(2) 0.043(2) 0.041(2) -0.0110(18) 0.0249(18) -0.0027(17)
C9 0.036(2) 0.0286(19) 0.0289(18) -0.0085(14) 0.0204(16) -0.0045(15)
C10 0.051(2) 0.032(2) 0.036(2) 0.0031(16) 0.0269(19) -0.0020(18)
C11 0.068(3) 0.037(2) 0.042(2) 0.0040(19) 0.018(2) 0.002(2)
C12 0.078(3) 0.032(2) 0.060(3) -0.004(2) 0.038(3) 0.002(2)
C13 0.040(2) 0.034(2) 0.040(2) 0.0048(17) 0.0232(18) 0.0053(17)
C14 0.050(3) 0.049(3) 0.044(2) 0.0022(19) 0.019(2) 0.005(2)
C15 0.055(3) 0.030(2) 0.061(3) 0.006(2) 0.018(2) -0.001(2)
C16 0.0251(18) 0.040(2) 0.036(2) -0.0001(16) 0.0203(16) 0.0008(16)
C17 0.029(2) 0.043(2) 0.050(2) 0.0040(19) 0.0212(19) 0.0009(17)
C18 0.042(2) 0.053(3) 0.070(3) 0.006(2) 0.026(2) -0.011(2)
C19 0.031(2) 0.078(4) 0.065(3) 0.001(3) 0.019(2) -0.015(2)
C20 0.032(2) 0.079(3) 0.049(3) 0.011(2) 0.016(2) 0.008(2)
C21 0.032(2) 0.053(3) 0.038(2) 0.0073(18) 0.0204(18) 0.0112(18)
C22 0.045(2) 0.052(3) 0.045(2) 0.014(2) 0.024(2) 0.017(2)
C23 0.133(6) 0.079(4) 0.081(4) 0.024(3) 0.068(4) 0.020(4)
C24 0.070(4) 0.069(3) 0.105(4) 0.008(3) 0.048(3) 0.027(3)
C25 0.036(2) 0.039(2) 0.073(3) 0.020(2) 0.026(2) 0.0029(19)
C26 0.069(4) 0.052(3) 0.141(6) -0.001(3) 0.042(4) 0.014(3)
C27 0.050(3) 0.104(4) 0.072(4) 0.040(3) 0.025(3) 0.006(3)
C28 0.0328(19) 0.0260(18) 0.0331(19) -0.0036(14) 0.0209(16) -0.0006(14)
C29 0.0334(19) 0.0232(17) 0.0291(18) -0.0027(14) 0.0135(16) -0.0036(15)
C30 0.035(2) 0.034(2) 0.045(2) -0.0086(18) 0.0157(18) -0.0074(17)
C31 0.044(3) 0.075(4) 0.074(4) -0.032(3) -0.004(3) 0.002(3)
C32 0.046(3) 0.045(3) 0.156(6) 0.009(3) 0.033(4) 0.010(2)
C33 0.040(3) 0.147(6) 0.069(4) -0.006(4) 0.027(3) -0.026(3)
C34 0.0331(19) 0.036(2) 0.0285(18) -0.0017(16) 0.0154(16) 0.0079(16)
C35 0.037(2) 0.031(2) 0.0280(18) -0.0090(14) 0.0210(16) 0.0001(15)
C43 0.032(2) 0.039(2) 0.038(2) 0.0016(17) 0.0193(18) 0.0030(17)
C42 0.043(2) 0.043(2) 0.039(2) 0.0059(19) 0.024(2) 0.0035(19)
O1 0.0445(16) 0.0374(15) 0.0459(16) 0.0045(13) 0.0259(14) 0.0041(13)
C41 0.035(2) 0.036(2) 0.034(2) -0.0053(16) 0.0167(17) 0.0033(16)
C36 0.0325(19) 0.0289(18) 0.0278(18) -0.0062(15) 0.0148(15) 0.0032(16)
C37 0.037(2) 0.032(2) 0.038(2) -0.0043(16) 0.0129(18) 0.0045(17)
C38 0.040(2) 0.039(2) 0.056(3) -0.002(2) 0.011(2) 0.0048(19)
C39 0.032(2) 0.053(3) 0.062(3) -0.012(2) 0.015(2) -0.002(2)
N4 0.047(2) 0.0322(17) 0.0309(16) -0.0094(13) 0.0218(15) 0.0004(14)
N1 0.0282(15) 0.0280(16) 0.0303(15) 0.0001(12) 0.0189(13) 0.0014(12)
N2 0.0309(15) 0.0219(13) 0.0247(14) -0.0035(11) 0.0185(13) -0.0026(11)
N3 0.0417(19) 0.0326(17) 0.0328(17) -0.0073(13) 0.0162(15) -0.0039(14)
N5 0.0349(16) 0.0252(15) 0.0282(15) -0.0057(12) 0.0168(13) -0.0002(13)
O3 0.0349(18) 0.066(2) 0.100(3) -0.002(2) 0.0174(18) -0.0051(16)
C40 0.043(2) 0.038(2) 0.058(3) -0.009(2) 0.026(2) -0.0057(19)
O2 0.0525(19) 0.0529(19) 0.067(2) 0.0258(16) 0.0243(16) 0.0108(16)
C44 0.054(4) 0.092(5) 0.140(6) 0.000(4) 0.037(4) -0.023(3)
C46 0.054(3) 0.075(4) 0.066(3) 0.006(3) 0.027(3) -0.006(3)
C45 0.089(4) 0.052(3) 0.086(4) 0.000(3) 0.051(4) 0.009(3)
C47 0.095(4) 0.062(3) 0.058(3) -0.017(3) 0.039(3) -0.025(3)



_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



































































































































C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
Au1 C28 2.021(3) . ?
Au1 C1 2.022(3) . ?
C1 N2 1.351(4) . ?
C1 N1 1.353(4) . ?
C2 C3 1.345(5) . ?
C2 N2 1.387(4) . ?
C2 H2 0.9500 . ?
C3 N1 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C9 1.411(5) . ?
C4 N2 1.448(4) . ?
C5 C6 1.400(5) . ?
C5 C10 1.506(5) . ?
C6 C7 1.378(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(5) . ?
C8 H8 0.9500 . ?
C9 C13 1.516(5) . ?
C10 C11 1.525(5) . ?
C10 C12 1.533(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.516(5) . ?
C13 C14 1.531(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.389(5) . ?
C16 C17 1.402(5) . ?
C16 N1 1.449(4) . ?
C17 C18 1.390(5) . ?
C17 C25 1.504(5) . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.514(5) . ?
C22 C24 1.515(6) . ?
C22 C23 1.526(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.520(6) . ?
C25 C27 1.534(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N5 1.361(4) . ?
C28 C29 1.390(5) . ?
C29 N3 1.368(4) . ?
C29 C30 1.509(5) . ?
C30 C32 1.510(6) . ?
C30 C31 1.516(5) . ?
C30 C33 1.522(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N5 1.446(4) . ?
C34 C35 1.514(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C43 1.353(5) . ?
C35 C36 1.443(5) . ?
C43 C42 1.438(5) . ?
C43 H43 0.9500 . ?
C42 O2 1.206(4) . ?
C42 O1 1.384(5) . ?
O1 C41 1.376(4) . ?
C41 C36 1.388(5) . ?
C41 C40 1.394(5) . ?
C36 C37 1.405(5) . ?
C37 C38 1.363(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.405(6) . ?
C38 H38 0.9500 . ?
C39 O3 1.364(5) . ?
C39 C40 1.368(6) . ?
N4 N3 1.320(4) . ?
N4 N5 1.361(4) . ?
O3 C44 1.434(6) . ?
C40 H40 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 C45 1.362(7) . ?
C46 C47 1.366(7) . ?
C46 H46 0.9500 . ?
C45 C47 1.369(7) 3_665 ?
C45 H45 0.9500 . ?
C47 C45 1.369(7) 3_665 ?
C47 H47 0.9500 . ?



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



































































































































































































































C49 C48 C53 120.0 . . ?
C49 C48 H48 120.0 . . ?
C53 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53 120.0 . . ?
C48 C53 H53 120.0 . . ?
C28 Au1 C1 179.04(13) . . ?
N2 C1 N1 104.6(3) . . ?
N2 C1 Au1 127.5(2) . . ?
N1 C1 Au1 127.9(2) . . ?
C3 C2 N2 106.2(3) . . ?
C3 C2 H2 126.9 . . ?
N2 C2 H2 126.9 . . ?
C2 C3 N1 107.1(3) . . ?
C2 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C5 C4 C9 123.8(3) . . ?
C5 C4 N2 117.9(3) . . ?
C9 C4 N2 118.3(3) . . ?
C4 C5 C6 116.8(3) . . ?
C4 C5 C10 123.5(3) . . ?
C6 C5 C10 119.7(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 116.5(3) . . ?
C8 C9 C13 121.6(3) . . ?
C4 C9 C13 121.9(3) . . ?
C5 C10 C11 112.0(3) . . ?
C5 C10 C12 112.1(3) . . ?
C11 C10 C12 109.9(3) . . ?
C5 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C9 111.3(3) . . ?
C15 C13 C14 109.0(3) . . ?
C9 C13 C14 113.1(3) . . ?
C15 C13 H13 107.7 . . ?
C9 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.0(3) . . ?
C21 C16 N1 118.7(3) . . ?
C17 C16 N1 117.3(3) . . ?
C18 C17 C16 116.4(4) . . ?
C18 C17 C25 120.5(4) . . ?
C16 C17 C25 123.1(3) . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 116.7(4) . . ?
C16 C21 C22 122.1(4) . . ?
C20 C21 C22 121.1(4) . . ?
C21 C22 C24 112.8(4) . . ?
C21 C22 C23 110.1(4) . . ?
C24 C22 C23 109.6(4) . . ?
C21 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C26 111.9(4) . . ?
C17 C25 C27 110.0(3) . . ?
C26 C25 C27 111.4(4) . . ?
C17 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C29 101.9(3) . . ?
N5 C28 Au1 123.8(2) . . ?
C29 C28 Au1 134.4(3) . . ?
N3 C29 C28 110.2(3) . . ?
N3 C29 C30 121.5(3) . . ?
C28 C29 C30 128.2(3) . . ?
C29 C30 C32 109.7(3) . . ?
C29 C30 C31 111.8(3) . . ?
C32 C30 C31 108.4(4) . . ?
C29 C30 C33 110.5(3) . . ?
C32 C30 C33 108.3(4) . . ?
C31 C30 C33 108.1(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 C35 114.7(3) . . ?
N5 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
N5 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C43 C35 C36 119.7(3) . . ?
C43 C35 C34 122.0(3) . . ?
C36 C35 C34 118.2(3) . . ?
C35 C43 C42 122.2(4) . . ?
C35 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
O2 C42 O1 115.7(4) . . ?
O2 C42 C43 127.2(4) . . ?
O1 C42 C43 117.1(3) . . ?
C41 O1 C42 121.2(3) . . ?
O1 C41 C36 122.1(3) . . ?
O1 C41 C40 114.2(3) . . ?
C36 C41 C40 123.6(4) . . ?
C41 C36 C37 116.6(3) . . ?
C41 C36 C35 117.5(3) . . ?
C37 C36 C35 125.9(3) . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
O3 C39 C40 123.9(4) . . ?
O3 C39 C38 115.8(4) . . ?
C40 C39 C38 120.3(4) . . ?
N3 N4 N5 106.0(3) . . ?
C1 N1 C3 110.8(3) . . ?
C1 N1 C16 123.3(3) . . ?
C3 N1 C16 125.9(3) . . ?
C1 N2 C2 111.4(3) . . ?
C1 N2 C4 124.2(3) . . ?
C2 N2 C4 124.3(3) . . ?
N4 N3 C29 108.7(3) . . ?
C28 N5 N4 113.2(3) . . ?
C28 N5 C34 128.8(3) . . ?
N4 N5 C34 117.9(3) . . ?
C39 O3 C44 117.2(4) . . ?
C39 C40 C41 117.8(4) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 H40 121.1 . . ?
O3 C44 H44A 109.5 . . ?
O3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C46 C47 118.9(5) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C46 C45 C47 120.9(5) . 3_665 ?
C46 C45 H45 119.6 . . ?
C47 C45 H45 119.6 3_665 . ?
C46 C47 C45 120.2(5) . 3_665 ?
C46 C47 H47 119.9 . . ?
C45 C47 H47 119.9 3_665 . ?



_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        28.47

_diffrn_measured_fraction_theta_full 0.987

_refine_diff_density_max         0.943

_refine_diff_density_min         -1.070

_refine_diff_density_rms         0.120



_database_code_depnum_ccdc_archive 'CCDC 935202'