# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
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#                                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.
#
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#  fide research purposes only. It may contain copyright material
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data_8

_audit_block_code                BDB-010
_audit_creation_date             2012-05-09
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_compound_source        dichloromethane,diethylether
_chemical_formula_moiety         '? C25 H34 N S2 AU'
_chemical_formula_sum            'C25 H34 Au N S2'
_chemical_formula_weight         609.62

_chemical_melting_point          ?
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'
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           MONOCLINIC
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-p 2yn'
_symmetry_Int_Tables_number      14

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9679(15)
_cell_length_b                   15.4271(18)
_cell_length_c                   24.784(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.620(2)
_cell_angle_gamma                90.00
_cell_volume                     4953.1(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9812


_cell_measurement_temperature    100
_cell_measurement_theta_max      36.5788
_cell_measurement_theta_min      2.6406
_exptl_absorpt_coefficient_mu    6.120
_exptl_absorpt_correction_T_max  0.71096
_exptl_absorpt_correction_T_min  0.49655

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2.00 1.00 -1.00 0.0600
-2.00 -1.00 1.00 0.0600
-1.00 1.00 2.00 0.0500
1.00 -1.00 -2.00 0.0710
1.00 -1.00 2.00 0.0300
-1.00 1.00 -2.00 0.0300
0.00 -1.00 -1.00 0.0700
0.00 1.00 1.00 0.0600

_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.060
_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            188248
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         36.57
_diffrn_reflns_theta_min         2.59

_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_number_gt                21040
_reflns_number_total             24059
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         24059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0158
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0120P)²+2.2863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0310
_refine_ls_wR_factor_ref         0.0328

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.4971 and 0.7005 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.430645(3) 0.233623(3) 0.241514(2) 0.01056(1) Uani 1 1 d . . .
Au2 Au 0.428162(3) 0.525344(3) 0.710364(2) 0.01101(1) Uani 1 1 d . . .
S1 S 0.31477(2) 0.339260(18) 0.203570(11) 0.01272(5) Uani 1 1 d . . .
S2 S 0.37921(2) 0.319298(19) 0.316238(12) 0.01387(5) Uani 1 1 d . . .
S3 S 0.31245(2) 0.620793(19) 0.660165(12) 0.01470(5) Uani 1 1 d . . .
S4 S 0.37239(2) 0.629056(18) 0.773885(12) 0.01346(5) Uani 1 1 d . . .
N1 N 0.24324(8) 0.44123(6) 0.28127(4) 0.01395(17) Uani 1 1 d . . .
N2 N 0.23089(8) 0.73623(6) 0.72823(4) 0.01543(18) Uani 1 1 d . . .
C1 C 0.30330(9) 0.37599(7) 0.26908(5) 0.01248(18) Uani 1 1 d . . .
C2 C 0.17579(10) 0.48314(8) 0.23910(5) 0.0174(2) Uani 1 1 d . . .
H2A H 0.2151 0.4927 0.2073 0.021 Uiso 1 1 calc R . .
H2B H 0.1543 0.5393 0.2521 0.021 Uiso 1 1 calc R . .
C3 C 0.08045(10) 0.43005(9) 0.22332(6) 0.0213(2) Uani 1 1 d . . .
H3A H 0.0411 0.4593 0.1951 0.032 Uiso 1 1 calc R . .
H3B H 0.0389 0.4233 0.2541 0.032 Uiso 1 1 calc R . .
H3C H 0.1010 0.3740 0.2108 0.032 Uiso 1 1 calc R . .
C4 C 0.23823(10) 0.47286(8) 0.33718(5) 0.0181(2) Uani 1 1 d . . .
H4A H 0.2303 0.5354 0.3368 0.022 Uiso 1 1 calc R . .
H4B H 0.3025 0.4593 0.3569 0.022 Uiso 1 1 calc R . .
C5 C 0.14928(11) 0.43259(10) 0.36596(6) 0.0253(3) Uani 1 1 d . . .
H5A H 0.0853 0.4479 0.3474 0.038 Uiso 1 1 calc R . .
H5B H 0.1496 0.4537 0.4024 0.038 Uiso 1 1 calc R . .
H5C H 0.1567 0.3707 0.3663 0.038 Uiso 1 1 calc R . .
C6 C 0.53140(8) 0.14703(7) 0.27630(5) 0.01218(18) Uani 1 1 d . . .
C7 C 0.55342(9) 0.13835(7) 0.33148(5) 0.01452(19) Uani 1 1 d . . .
H7 H 0.5187 0.1727 0.3556 0.017 Uiso 1 1 calc R . .
C8 C 0.62753(9) 0.07828(7) 0.35130(5) 0.01477(19) Uani 1 1 d . . .
C9 C 0.67939(9) 0.02938(8) 0.31361(5) 0.0161(2) Uani 1 1 d . . .
H9 H 0.7298 -0.0097 0.3258 0.019 Uiso 1 1 calc R . .
C10 C 0.65781(9) 0.03750(7) 0.25853(5) 0.0149(2) Uani 1 1 d . . .
H10 H 0.6935 0.0039 0.2344 0.018 Uiso 1 1 calc R . .
C11 C 0.58301(9) 0.09573(7) 0.23917(5) 0.01261(18) Uani 1 1 d . . .
C12 C 0.55027(9) 0.10946(7) 0.18226(5) 0.01278(18) Uani 1 1 d . . .
C13 C 0.59132(9) 0.07007(8) 0.13740(5) 0.0165(2) Uani 1 1 d . . .
H13 H 0.6454 0.0308 0.1420 0.020 Uiso 1 1 calc R . .
C14 C 0.55142(10) 0.08946(8) 0.08561(5) 0.0172(2) Uani 1 1 d . . .
H14 H 0.5803 0.0632 0.0561 0.021 Uiso 1 1 calc R . .
C15 C 0.46938(9) 0.14715(7) 0.07673(5) 0.0150(2) Uani 1 1 d . . .
C16 C 0.42958(9) 0.18726(7) 0.12229(5) 0.01477(19) Uani 1 1 d . . .
H16 H 0.3749 0.2260 0.1177 0.018 Uiso 1 1 calc R . .
C17 C 0.47014(9) 0.17020(7) 0.17389(5) 0.01261(18) Uani 1 1 d . . .
C18 C 0.64780(10) 0.06254(9) 0.41191(5) 0.0193(2) Uani 1 1 d . . .
C19 C 0.58118(15) -0.01388(13) 0.42840(7) 0.0399(4) Uani 1 1 d . . .
H19A H 0.5097 -0.0005 0.4207 0.060 Uiso 1 1 calc R . .
H19B H 0.5923 -0.0246 0.4664 0.060 Uiso 1 1 calc R . .
H19C H 0.5997 -0.0645 0.4085 0.060 Uiso 1 1 calc R . .
C20 C 0.76194(12) 0.04169(13) 0.42475(6) 0.0335(4) Uani 1 1 d . . .
H20A H 0.7788 -0.0128 0.4086 0.050 Uiso 1 1 calc R . .
H20B H 0.7743 0.0382 0.4632 0.050 Uiso 1 1 calc R . .
H20C H 0.8041 0.0866 0.4105 0.050 Uiso 1 1 calc R . .
C21 C 0.62164(17) 0.14227(12) 0.44514(7) 0.0417(5) Uani 1 1 d . . .
H21A H 0.6599 0.1912 0.4329 0.062 Uiso 1 1 calc R . .
H21B H 0.6396 0.1316 0.4826 0.062 Uiso 1 1 calc R . .
H21C H 0.5491 0.1541 0.4408 0.062 Uiso 1 1 calc R . .
C22 C 0.42111(11) 0.16521(8) 0.02031(5) 0.0189(2) Uani 1 1 d . . .
C23 C 0.49384(12) 0.14010(9) -0.02415(5) 0.0249(3) Uani 1 1 d . . .
H23A H 0.5573 0.1719 -0.0193 0.037 Uiso 1 1 calc R . .
H23B H 0.4618 0.1536 -0.0588 0.037 Uiso 1 1 calc R . .
H23C H 0.5080 0.0791 -0.0221 0.037 Uiso 1 1 calc R . .
C24 C 0.32156(12) 0.11197(11) 0.01269(6) 0.0297(3) Uani 1 1 d . . .
H24A H 0.3374 0.0514 0.0164 0.045 Uiso 1 1 calc R . .
H24B H 0.2908 0.1226 -0.0227 0.045 Uiso 1 1 calc R . .
H24C H 0.2742 0.1286 0.0395 0.045 Uiso 1 1 calc R . .
C25 C 0.39490(15) 0.26185(10) 0.01347(6) 0.0307(3) Uani 1 1 d . . .
H25A H 0.3406 0.2769 0.0368 0.046 Uiso 1 1 calc R . .
H25B H 0.3727 0.2730 -0.0234 0.046 Uiso 1 1 calc R . .
H25C H 0.4550 0.2960 0.0227 0.046 Uiso 1 1 calc R . .
C31 C 0.29552(9) 0.67160(7) 0.72158(5) 0.01324(19) Uani 1 1 d . . .
C32 C 0.21611(10) 0.77239(8) 0.78256(5) 0.0183(2) Uani 1 1 d . . .
H32A H 0.1909 0.8314 0.7788 0.022 Uiso 1 1 calc R . .
H32B H 0.2823 0.7744 0.8024 0.022 Uiso 1 1 calc R . .
C33 C 0.14097(11) 0.72037(9) 0.81482(6) 0.0222(2) Uani 1 1 d . . .
H33A H 0.1364 0.7455 0.8501 0.033 Uiso 1 1 calc R . .
H33B H 0.1649 0.6617 0.8183 0.033 Uiso 1 1 calc R . .
H33C H 0.0741 0.7210 0.7965 0.033 Uiso 1 1 calc R . .
C34 C 0.16742(11) 0.77066(8) 0.68232(6) 0.0207(2) Uani 1 1 d . . .
H34A H 0.2059 0.7664 0.6498 0.025 Uiso 1 1 calc R . .
H34B H 0.1535 0.8315 0.6886 0.025 Uiso 1 1 calc R . .
C35 C 0.06595(11) 0.72281(10) 0.67373(6) 0.0261(3) Uani 1 1 d . . .
H35A H 0.0257 0.7298 0.7050 0.039 Uiso 1 1 calc R . .
H35B H 0.0792 0.6623 0.6681 0.039 Uiso 1 1 calc R . .
H35C H 0.0287 0.7460 0.6426 0.039 Uiso 1 1 calc R . .
C36 C 0.52502(9) 0.45380(7) 0.75903(5) 0.01290(18) Uani 1 1 d . . .
C37 C 0.54374(9) 0.46887(7) 0.81390(5) 0.01400(19) Uani 1 1 d . . .
H37 H 0.5073 0.5122 0.8309 0.017 Uiso 1 1 calc R . .
C38 C 0.61686(9) 0.41961(8) 0.84404(5) 0.01450(19) Uani 1 1 d . . .
C39 C 0.66887(10) 0.35428(8) 0.81710(5) 0.0167(2) Uani 1 1 d . . .
H39 H 0.7172 0.3204 0.8363 0.020 Uiso 1 1 calc R . .
C40 C 0.65005(9) 0.33875(8) 0.76228(5) 0.0157(2) Uani 1 1 d . . .
H40 H 0.6855 0.2947 0.7455 0.019 Uiso 1 1 calc R . .
C41 C 0.57863(9) 0.38858(7) 0.73237(5) 0.01290(18) Uani 1 1 d . . .
C42 C 0.54930(9) 0.37925(7) 0.67472(5) 0.01311(19) Uani 1 1 d . . .
C43 C 0.58900(9) 0.31822(8) 0.63958(5) 0.0161(2) Uani 1 1 d . . .
H43 H 0.6431 0.2823 0.6513 0.019 Uiso 1 1 calc R . .
C44 C 0.54767(10) 0.31119(8) 0.58707(5) 0.0172(2) Uani 1 1 d . . .
H44 H 0.5752 0.2706 0.5640 0.021 Uiso 1 1 calc R . .
C45 C 0.46571(10) 0.36350(8) 0.56775(5) 0.0160(2) Uani 1 1 d . . .
C46 C 0.42971(9) 0.42725(8) 0.60271(5) 0.0154(2) Uani 1 1 d . . .
H46 H 0.3771 0.4644 0.5906 0.018 Uiso 1 1 calc R . .
C47 C 0.47135(9) 0.43588(7) 0.65523(5) 0.01328(19) Uani 1 1 d . . .
C48 C 0.64337(10) 0.43730(8) 0.90399(5) 0.0180(2) Uani 1 1 d . . .
C49 C 0.57745(12) 0.51014(11) 0.92635(6) 0.0276(3) Uani 1 1 d . . .
H49A H 0.5059 0.4943 0.9228 0.041 Uiso 1 1 calc R . .
H49B H 0.5884 0.5625 0.9065 0.041 Uiso 1 1 calc R . .
H49C H 0.5967 0.5193 0.9638 0.041 Uiso 1 1 calc R . .
C50 C 0.62578(14) 0.35505(10) 0.93683(6) 0.0309(3) Uani 1 1 d . . .
H50A H 0.6670 0.3088 0.9234 0.046 Uiso 1 1 calc R . .
H50B H 0.5542 0.3392 0.9336 0.046 Uiso 1 1 calc R . .
H50C H 0.6452 0.3655 0.9741 0.046 Uiso 1 1 calc R . .
C51 C 0.75775(11) 0.46375(11) 0.91084(6) 0.0281(3) Uani 1 1 d . . .
H51A H 0.7685 0.5170 0.8918 0.042 Uiso 1 1 calc R . .
H51B H 0.8001 0.4191 0.8965 0.042 Uiso 1 1 calc R . .
H51C H 0.7759 0.4717 0.9485 0.042 Uiso 1 1 calc R . .
C52 C 0.41880(11) 0.34819(9) 0.51074(5) 0.0211(2) Uani 1 1 d . . .
C53 C 0.50131(13) 0.36307(10) 0.46915(6) 0.0281(3) Uani 1 1 d . . .
H53A H 0.5594 0.3260 0.4773 0.042 Uiso 1 1 calc R . .
H53B H 0.5232 0.4225 0.4705 0.042 Uiso 1 1 calc R . .
H53C H 0.4729 0.3500 0.4336 0.042 Uiso 1 1 calc R . .
C54 C 0.32776(14) 0.40847(12) 0.49692(7) 0.0358(4) Uani 1 1 d . . .
H54A H 0.3510 0.4676 0.4980 0.054 Uiso 1 1 calc R . .
H54B H 0.2755 0.4004 0.5227 0.054 Uiso 1 1 calc R . .
H54C H 0.2996 0.3953 0.4614 0.054 Uiso 1 1 calc R . .
C55 C 0.37939(13) 0.25438(10) 0.50642(7) 0.0297(3) Uani 1 1 d . . .
H55A H 0.3259 0.2458 0.5314 0.045 Uiso 1 1 calc R . .
H55B H 0.4353 0.2151 0.5148 0.045 Uiso 1 1 calc R . .
H55C H 0.3523 0.2436 0.4703 0.045 Uiso 1 1 calc R . .


_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 S1 2.3810(3) . ?
Au1 S2 2.3947(3) . ?
Au1 C6 2.0328(11) . ?
Au1 C17 2.0267(11) . ?
Au2 S3 2.4077(3) . ?
Au2 S4 2.3802(3) . ?
Au2 C36 2.0277(12) . ?
Au2 C47 2.0386(11) . ?
S1 C1 1.7324(12) . ?
S2 C1 1.7306(12) . ?
S3 C31 1.7350(12) . ?
S4 C31 1.7281(12) . ?
N1 C1 1.3161(14) . ?
N1 C2 1.4804(16) . ?
N1 C4 1.4735(16) . ?
N2 C31 1.3177(15) . ?
N2 C32 1.4780(17) . ?
N2 C34 1.4727(17) . ?
C2 C3 1.5193(18) . ?
C4 C5 1.5167(19) . ?
C6 C7 1.3907(16) . ?
C6 C11 1.4061(15) . ?
C7 C8 1.4073(16) . ?
C8 C9 1.3969(17) . ?
C8 C18 1.5327(17) . ?
C9 C10 1.3866(17) . ?
C10 C11 1.3913(16) . ?
C11 C12 1.4697(16) . ?
C12 C13 1.3938(16) . ?
C12 C17 1.4075(16) . ?
C13 C14 1.3944(18) . ?
C14 C15 1.3968(17) . ?
C15 C16 1.4064(16) . ?
C15 C22 1.5312(18) . ?
C16 C17 1.3855(17) . ?
C18 C19 1.528(2) . ?
C18 C20 1.534(2) . ?
C18 C21 1.527(2) . ?
C22 C23 1.5324(18) . ?
C22 C24 1.535(2) . ?
C22 C25 1.5368(19) . ?
C32 C33 1.5178(18) . ?
C34 C35 1.515(2) . ?
C36 C37 1.3901(16) . ?
C36 C41 1.4050(16) . ?
C37 C38 1.4035(17) . ?
C38 C39 1.3992(17) . ?
C38 C48 1.5341(17) . ?
C39 C40 1.3901(17) . ?
C40 C41 1.3913(16) . ?
C41 C42 1.4687(16) . ?
C42 C43 1.3968(16) . ?
C42 C47 1.4049(16) . ?
C43 C44 1.3890(18) . ?
C44 C45 1.4013(18) . ?
C45 C46 1.4046(16) . ?
C45 C52 1.5310(18) . ?
C46 C47 1.3925(17) . ?
C48 C49 1.5310(19) . ?
C48 C50 1.5302(19) . ?
C48 C51 1.5403(19) . ?
C52 C53 1.536(2) . ?
C52 C54 1.529(2) . ?
C52 C55 1.537(2) . ?

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
S1 Au1 S2 74.610(12) . . ?
C6 Au1 S1 177.64(3) . . ?
C6 Au1 S2 103.36(3) . . ?
C17 Au1 S1 100.52(3) . . ?
C17 Au1 S2 174.81(3) . . ?
C17 Au1 C6 81.47(5) . . ?
S4 Au2 S3 74.315(13) . . ?
C36 Au2 S3 174.08(3) . . ?
C36 Au2 S4 99.85(3) . . ?
C36 Au2 C47 81.29(5) . . ?
C47 Au2 S3 104.57(3) . . ?
C47 Au2 S4 178.26(3) . . ?
C1 S1 Au1 86.18(4) . . ?
C1 S2 Au1 85.79(4) . . ?
C31 S3 Au2 85.63(4) . . ?
C31 S4 Au2 86.64(4) . . ?
C1 N1 C2 120.58(10) . . ?
C1 N1 C4 121.40(10) . . ?
C4 N1 C2 117.99(9) . . ?
C31 N2 C32 120.61(11) . . ?
C31 N2 C34 120.83(11) . . ?
C34 N2 C32 118.46(10) . . ?
S2 C1 S1 113.40(6) . . ?
N1 C1 S1 122.83(9) . . ?
N1 C1 S2 123.77(9) . . ?
N1 C2 C3 113.19(10) . . ?
N1 C4 C5 111.95(11) . . ?
C7 C6 Au1 125.41(8) . . ?
C7 C6 C11 120.46(10) . . ?
C11 C6 Au1 114.09(8) . . ?
C6 C7 C8 120.85(10) . . ?
C7 C8 C18 122.02(11) . . ?
C9 C8 C7 117.66(11) . . ?
C9 C8 C18 120.24(11) . . ?
C10 C9 C8 121.86(11) . . ?
C9 C10 C11 120.26(11) . . ?
C6 C11 C12 114.95(10) . . ?
C10 C11 C6 118.88(11) . . ?
C10 C11 C12 126.17(10) . . ?
C13 C12 C11 126.77(10) . . ?
C13 C12 C17 118.62(11) . . ?
C17 C12 C11 114.60(10) . . ?
C12 C13 C14 120.11(11) . . ?
C13 C14 C15 121.98(11) . . ?
C14 C15 C16 117.30(11) . . ?
C14 C15 C22 122.44(11) . . ?
C16 C15 C22 120.24(11) . . ?
C17 C16 C15 121.31(11) . . ?
C12 C17 Au1 114.35(8) . . ?
C16 C17 Au1 124.88(8) . . ?
C16 C17 C12 120.61(10) . . ?
C8 C18 C20 110.93(11) . . ?
C19 C18 C8 108.10(11) . . ?
C19 C18 C20 109.56(13) . . ?
C21 C18 C8 111.63(11) . . ?
C21 C18 C19 109.57(14) . . ?
C21 C18 C20 107.05(13) . . ?
C15 C22 C23 111.79(11) . . ?
C15 C22 C24 108.75(11) . . ?
C15 C22 C25 110.87(11) . . ?
C23 C22 C24 108.55(11) . . ?
C23 C22 C25 107.84(11) . . ?
C24 C22 C25 108.97(13) . . ?
S4 C31 S3 113.25(6) . . ?
N2 C31 S3 123.94(9) . . ?
N2 C31 S4 122.81(9) . . ?
N2 C32 C33 113.17(10) . . ?
N2 C34 C35 112.57(11) . . ?
C37 C36 Au2 124.51(8) . . ?
C37 C36 C41 120.78(11) . . ?
C41 C36 Au2 114.61(8) . . ?
C36 C37 C38 120.91(11) . . ?
C37 C38 C48 122.36(11) . . ?
C39 C38 C37 117.69(11) . . ?
C39 C38 C48 119.92(11) . . ?
C40 C39 C38 121.57(11) . . ?
C39 C40 C41 120.56(11) . . ?
C36 C41 C42 114.58(10) . . ?
C40 C41 C36 118.47(11) . . ?
C40 C41 C42 126.92(10) . . ?
C43 C42 C41 125.89(11) . . ?
C43 C42 C47 118.99(11) . . ?
C47 C42 C41 115.08(10) . . ?
C44 C43 C42 119.96(11) . . ?
C43 C44 C45 121.96(11) . . ?
C44 C45 C46 117.44(11) . . ?
C44 C45 C52 119.32(11) . . ?
C46 C45 C52 123.24(11) . . ?
C47 C46 C45 121.20(11) . . ?
C42 C47 Au2 113.94(8) . . ?
C46 C47 Au2 125.78(9) . . ?
C46 C47 C42 120.27(10) . . ?
C38 C48 C51 109.03(10) . . ?
C49 C48 C38 112.15(11) . . ?
C49 C48 C51 108.45(12) . . ?
C50 C48 C38 109.59(11) . . ?
C50 C48 C49 108.47(12) . . ?
C50 C48 C51 109.10(12) . . ?
C45 C52 C53 109.66(11) . . ?
C45 C52 C55 109.05(12) . . ?
C53 C52 C55 109.48(12) . . ?
C54 C52 C45 112.51(11) . . ?
C54 C52 C53 108.25(13) . . ?
C54 C52 C55 107.83(13) . . ?



_database_code_depnum_ccdc_archive 'CCDC 973049'
#######################################################################
#
#                 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_3

_audit_block_code                BDB-Py
_audit_creation_date             2012-06-15
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_compound_source        ?
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C25 H29 Au Cl N'
_chemical_formula_sum            'C25 H29 Au Cl N'
_chemical_formula_weight         575.91

_chemical_melting_point          ?
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'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-p 2yn (#14:b2)'
_symmetry_Int_Tables_number      14

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2484(12)
_cell_length_b                   24.8662(9)
_cell_length_c                   14.5612(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.308(10)
_cell_angle_gamma                90.00
_cell_volume                     4498.8(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    112900


_cell_measurement_temperature    100
_cell_measurement_theta_max      35.9978
_cell_measurement_theta_min      2.6984
_exptl_absorpt_coefficient_mu    6.669
_exptl_absorpt_correction_T_max  0.56359
_exptl_absorpt_correction_T_min  0.29445

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0500
0.00 0.00 -1.00 0.0400
2.00 0.00 -1.00 0.0900
0.00 1.00 0.00 0.1400
-2.00 2.00 1.00 0.1100
0.00 -1.00 0.00 0.1200
-2.00 -8.00 1.00 0.1000
-2.00 8.00 1.00 0.1200

_exptl_crystal_description       prism
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            103010
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         36.00
_diffrn_reflns_theta_min         2.70

_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_reflns_number_gt                17850
_reflns_number_total             21266
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         2.000
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         21266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0132P)²+5.7581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0515

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.2985 and 0.5991 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.834028(6) 0.688579(3) 0.329811(5) 0.01177(2) Uani 1 1 d . . .
Au2 Au 0.576450(6) 0.393931(3) 0.160988(5) 0.01305(2) Uani 1 1 d . . .
Cl1 Cl 0.70462(4) 0.72158(2) 0.39502(4) 0.01878(9) Uani 1 1 d . . .
Cl2 Cl 0.50031(4) 0.31342(2) 0.19470(4) 0.01997(9) Uani 1 1 d . . .
N21 N 0.75482(13) 0.73301(7) 0.19932(12) 0.0140(3) Uani 1 1 d . . .
N51 N 0.54085(14) 0.36495(7) 0.01399(12) 0.0148(3) Uani 1 1 d . . .
C1 C 0.94959(16) 0.65946(8) 0.28197(14) 0.0123(3) Uani 1 1 d . . .
C2 C 0.97745(16) 0.68134(8) 0.20644(14) 0.0148(3) Uani 1 1 d . . .
H2 H 0.9433 0.7125 0.1754 0.018 Uiso 1 1 calc R . .
C3 C 1.05686(17) 0.65705(9) 0.17598(15) 0.0163(4) Uani 1 1 d . . .
C4 C 1.10370(18) 0.60962(9) 0.22254(16) 0.0199(4) Uani 1 1 d . . .
H4 H 1.1518 0.5913 0.2001 0.024 Uiso 1 1 calc R . .
C5 C 1.08026(18) 0.58902(9) 0.30185(16) 0.0191(4) Uani 1 1 d . . .
H5 H 1.1146 0.5580 0.3331 0.023 Uiso 1 1 calc R . .
C6 C 1.00547(16) 0.61482(8) 0.33445(14) 0.0142(3) Uani 1 1 d . . .
C7 C 0.98435(16) 0.60378(8) 0.42487(14) 0.0147(3) Uani 1 1 d . . .
C8 C 1.03817(18) 0.56657(9) 0.49653(16) 0.0188(4) Uani 1 1 d . . .
H8 H 1.0852 0.5421 0.4846 0.023 Uiso 1 1 calc R . .
C9 C 1.02197(19) 0.56575(9) 0.58604(16) 0.0195(4) Uani 1 1 d . . .
H9 H 1.0589 0.5408 0.6334 0.023 Uiso 1 1 calc R . .
C10 C 0.95144(18) 0.60166(9) 0.60580(15) 0.0181(4) Uani 1 1 d . . .
C11 C 0.89265(17) 0.63737(9) 0.53119(15) 0.0165(4) Uani 1 1 d . . .
H11 H 0.8422 0.6603 0.5417 0.020 Uiso 1 1 calc R . .
C12 C 0.90932(16) 0.63864(8) 0.44255(14) 0.0140(3) Uani 1 1 d . . .
C13 C 1.09288(18) 0.68536(9) 0.09911(16) 0.0190(4) Uani 1 1 d . . .
C14 C 1.1581(3) 0.73540(12) 0.1464(2) 0.0348(6) Uani 1 1 d . . .
H14A H 1.1151 0.7582 0.1713 0.052 Uiso 1 1 calc R . .
H14B H 1.1784 0.7546 0.0983 0.052 Uiso 1 1 calc R . .
H14C H 1.2216 0.7246 0.1992 0.052 Uiso 1 1 calc R . .
C15 C 0.9957(2) 0.70215(15) 0.0110(2) 0.0391(7) Uani 1 1 d . . .
H15A H 0.9549 0.6708 -0.0184 0.059 Uiso 1 1 calc R . .
H15B H 1.0199 0.7201 -0.0360 0.059 Uiso 1 1 calc R . .
H15C H 0.9513 0.7261 0.0321 0.059 Uiso 1 1 calc R . .
C16 C 1.1640(3) 0.64925(12) 0.0616(2) 0.0356(7) Uani 1 1 d . . .
H16A H 1.2283 0.6401 0.1149 0.053 Uiso 1 1 calc R . .
H16B H 1.1827 0.6680 0.0122 0.053 Uiso 1 1 calc R . .
H16C H 1.1255 0.6170 0.0343 0.053 Uiso 1 1 calc R . .
C17 C 0.93651(19) 0.60352(9) 0.70568(15) 0.0200(4) Uani 1 1 d . . .
C18 C 1.0239(3) 0.57150(16) 0.7837(2) 0.0435(8) Uani 1 1 d . . .
H18A H 1.0195 0.5343 0.7650 0.065 Uiso 1 1 calc R . .
H18B H 1.0134 0.5747 0.8455 0.065 Uiso 1 1 calc R . .
H18C H 1.0934 0.5854 0.7896 0.065 Uiso 1 1 calc R . .
C19 C 0.9411(4) 0.66167(13) 0.7403(2) 0.0510(10) Uani 1 1 d . . .
H19A H 1.0074 0.6778 0.7417 0.076 Uiso 1 1 calc R . .
H19B H 0.9370 0.6624 0.8049 0.076 Uiso 1 1 calc R . .
H19C H 0.8816 0.6814 0.6962 0.076 Uiso 1 1 calc R . .
C20 C 0.8274(2) 0.57956(15) 0.6946(2) 0.0386(7) Uani 1 1 d . . .
H20A H 0.7720 0.5990 0.6452 0.058 Uiso 1 1 calc R . .
H20B H 0.8154 0.5820 0.7558 0.058 Uiso 1 1 calc R . .
H20C H 0.8257 0.5425 0.6756 0.058 Uiso 1 1 calc R . .
C22 C 0.73050(17) 0.70763(9) 0.11262(15) 0.0173(4) Uani 1 1 d . . .
H22 H 0.7460 0.6712 0.1122 0.021 Uiso 1 1 calc R . .
C23 C 0.68334(18) 0.73375(11) 0.02432(16) 0.0225(4) Uani 1 1 d . . .
H23 H 0.6675 0.7153 -0.0346 0.027 Uiso 1 1 calc R . .
C24 C 0.66010(19) 0.78803(11) 0.02526(18) 0.0260(5) Uani 1 1 d . . .
H24 H 0.6292 0.8067 -0.0331 0.031 Uiso 1 1 calc R . .
C25 C 0.6834(2) 0.81413(10) 0.11421(19) 0.0255(5) Uani 1 1 d . . .
H25 H 0.6679 0.8505 0.1164 0.031 Uiso 1 1 calc R . .
C26 C 0.73017(17) 0.78533(9) 0.19989(17) 0.0189(4) Uani 1 1 d . . .
H26 H 0.7449 0.8028 0.2596 0.023 Uiso 1 1 calc R . .
C31 C 0.65648(16) 0.46080(8) 0.14494(15) 0.0141(3) Uani 1 1 d . . .
C32 C 0.67549(16) 0.47472(8) 0.05986(15) 0.0156(3) Uani 1 1 d . . .
H32 H 0.6462 0.4538 0.0039 0.019 Uiso 1 1 calc R . .
C33 C 0.73798(16) 0.51974(8) 0.05701(15) 0.0151(3) Uani 1 1 d . . .
C34 C 0.78424(17) 0.54891(9) 0.14353(16) 0.0175(4) Uani 1 1 d . . .
H34 H 0.8287 0.5779 0.1441 0.021 Uiso 1 1 calc R . .
C35 C 0.76522(17) 0.53550(8) 0.22870(16) 0.0165(4) Uani 1 1 d . . .
H35 H 0.7965 0.5558 0.2851 0.020 Uiso 1 1 calc R . .
C36 C 0.69960(16) 0.49185(8) 0.23033(15) 0.0150(3) Uani 1 1 d . . .
C37 C 0.67271(16) 0.47277(8) 0.31421(15) 0.0152(3) Uani 1 1 d . . .
C38 C 0.69979(18) 0.49724(9) 0.40557(16) 0.0189(4) Uani 1 1 d . . .
H38 H 0.7390 0.5291 0.4180 0.023 Uiso 1 1 calc R . .
C39 C 0.66807(18) 0.47400(9) 0.47838(16) 0.0199(4) Uani 1 1 d . . .
H39 H 0.6870 0.4908 0.5391 0.024 Uiso 1 1 calc R . .
C40 C 0.60898(17) 0.42649(9) 0.46291(15) 0.0172(4) Uani 1 1 d . . .
C41 C 0.58244(18) 0.40202(9) 0.37051(15) 0.0177(4) Uani 1 1 d . . .
H41 H 0.5437 0.3700 0.3584 0.021 Uiso 1 1 calc R . .
C42 C 0.61282(17) 0.42459(9) 0.29753(15) 0.0154(3) Uani 1 1 d . . .
C43 C 0.75934(17) 0.53573(9) -0.03627(16) 0.0167(4) Uani 1 1 d . . .
C44 C 0.7420(2) 0.59650(9) -0.05433(18) 0.0229(4) Uani 1 1 d . . .
H44A H 0.6700 0.6058 -0.0590 0.034 Uiso 1 1 calc R . .
H44B H 0.7527 0.6059 -0.1143 0.034 Uiso 1 1 calc R . .
H44C H 0.7925 0.6158 -0.0010 0.034 Uiso 1 1 calc R . .
C45 C 0.87634(19) 0.52181(11) -0.02218(19) 0.0256(5) Uani 1 1 d . . .
H45A H 0.8917 0.5321 -0.0795 0.038 Uiso 1 1 calc R . .
H45B H 0.8872 0.4838 -0.0119 0.038 Uiso 1 1 calc R . .
H45C H 0.9235 0.5408 0.0337 0.038 Uiso 1 1 calc R . .
C46 C 0.6849(2) 0.50619(11) -0.12692(17) 0.0259(5) Uani 1 1 d . . .
H46A H 0.6112 0.5126 -0.1334 0.039 Uiso 1 1 calc R . .
H46B H 0.6994 0.4683 -0.1200 0.039 Uiso 1 1 calc R . .
H46C H 0.6973 0.5192 -0.1842 0.039 Uiso 1 1 calc R . .
C47 C 0.57402(19) 0.39949(10) 0.54188(16) 0.0206(4) Uani 1 1 d . . .
C48 C 0.6360(2) 0.34622(11) 0.57251(19) 0.0289(5) Uani 1 1 d . . .
H48A H 0.6224 0.3236 0.5161 0.043 Uiso 1 1 calc R . .
H48B H 0.6124 0.3283 0.6200 0.043 Uiso 1 1 calc R . .
H48C H 0.7117 0.3535 0.6006 0.043 Uiso 1 1 calc R . .
C49 C 0.4526(2) 0.38752(12) 0.50036(19) 0.0283(5) Uani 1 1 d . . .
H49A H 0.4136 0.4204 0.4790 0.042 Uiso 1 1 calc R . .
H49B H 0.4306 0.3713 0.5503 0.042 Uiso 1 1 calc R . .
H49C H 0.4376 0.3633 0.4459 0.042 Uiso 1 1 calc R . .
C50 C 0.5956(2) 0.43511(11) 0.63235(17) 0.0266(5) Uani 1 1 d . . .
H50A H 0.6714 0.4422 0.6608 0.040 Uiso 1 1 calc R . .
H50B H 0.5716 0.4170 0.6793 0.040 Uiso 1 1 calc R . .
H50C H 0.5574 0.4684 0.6137 0.040 Uiso 1 1 calc R . .
C52 C 0.57904(19) 0.31664(9) 0.00109(16) 0.0199(4) Uani 1 1 d . . .
H52 H 0.6195 0.2971 0.0560 0.024 Uiso 1 1 calc R . .
C53 C 0.5608(2) 0.29464(10) -0.09055(18) 0.0241(5) Uani 1 1 d . . .
H53 H 0.5888 0.2611 -0.0969 0.029 Uiso 1 1 calc R . .
C54 C 0.50039(19) 0.32322(11) -0.17249(17) 0.0240(5) Uani 1 1 d . . .
H54 H 0.4873 0.3094 -0.2349 0.029 Uiso 1 1 calc R . .
C55 C 0.45957(18) 0.37297(10) -0.15987(16) 0.0218(4) Uani 1 1 d . . .
H55 H 0.4182 0.3928 -0.2139 0.026 Uiso 1 1 calc R . .
C56 C 0.48094(17) 0.39283(9) -0.06617(15) 0.0176(4) Uani 1 1 d . . .
H56 H 0.4534 0.4262 -0.0581 0.021 Uiso 1 1 calc R . .


_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 Cl1 2.3757(5) . ?
Au1 N21 2.1326(17) . ?
Au1 C1 2.0233(19) . ?
Au1 C12 2.024(2) . ?
Au2 Cl2 2.3686(5) . ?
Au2 N51 2.1500(17) . ?
Au2 C31 2.029(2) . ?
Au2 C42 2.025(2) . ?
N21 C22 1.347(3) . ?
N21 C26 1.342(3) . ?
N51 C52 1.342(3) . ?
N51 C56 1.353(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.404(3) . ?
C2 C3 1.411(3) . ?
C3 C4 1.394(3) . ?
C3 C13 1.532(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.395(3) . ?
C6 C7 1.464(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.408(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.410(3) . ?
C10 C17 1.535(3) . ?
C11 C12 1.383(3) . ?
C13 C14 1.535(4) . ?
C13 C15 1.526(4) . ?
C13 C16 1.532(3) . ?
C17 C18 1.534(4) . ?
C17 C19 1.526(4) . ?
C17 C20 1.520(4) . ?
C22 C23 1.381(3) . ?
C23 C24 1.386(4) . ?
C24 C25 1.384(4) . ?
C25 C26 1.384(3) . ?
C31 C32 1.391(3) . ?
C31 C36 1.406(3) . ?
C32 C33 1.402(3) . ?
C33 C34 1.397(3) . ?
C33 C43 1.533(3) . ?
C34 C35 1.389(3) . ?
C35 C36 1.396(3) . ?
C36 C37 1.465(3) . ?
C37 C38 1.392(3) . ?
C37 C42 1.411(3) . ?
C38 C39 1.394(3) . ?
C39 C40 1.392(3) . ?
C40 C41 1.406(3) . ?
C40 C47 1.535(3) . ?
C41 C42 1.380(3) . ?
C43 C44 1.537(3) . ?
C43 C45 1.531(3) . ?
C43 C46 1.533(3) . ?
C47 C48 1.540(4) . ?
C47 C49 1.539(3) . ?
C47 C50 1.530(3) . ?
C52 C53 1.383(3) . ?
C53 C54 1.381(4) . ?
C54 C55 1.388(4) . ?
C55 C56 1.385(3) . ?

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
N21 Au1 Cl1 88.68(5) . . ?
C1 Au1 Cl1 176.81(6) . . ?
C1 Au1 N21 94.35(7) . . ?
C1 Au1 C12 80.85(8) . . ?
C12 Au1 Cl1 96.23(6) . . ?
C12 Au1 N21 172.85(7) . . ?
N51 Au2 Cl2 87.77(5) . . ?
C31 Au2 Cl2 173.64(6) . . ?
C31 Au2 N51 95.90(7) . . ?
C42 Au2 Cl2 95.05(6) . . ?
C42 Au2 N51 177.18(8) . . ?
C42 Au2 C31 81.30(8) . . ?
C22 N21 Au1 118.44(14) . . ?
C26 N21 Au1 122.84(14) . . ?
C26 N21 C22 118.72(19) . . ?
C52 N51 Au2 118.45(14) . . ?
C52 N51 C56 118.34(18) . . ?
C56 N51 Au2 123.21(14) . . ?
C2 C1 Au1 125.03(15) . . ?
C2 C1 C6 120.43(18) . . ?
C6 C1 Au1 114.49(14) . . ?
C1 C2 C3 120.92(19) . . ?
C2 C3 C13 119.22(19) . . ?
C4 C3 C2 117.62(19) . . ?
C4 C3 C13 123.03(19) . . ?
C5 C4 C3 121.6(2) . . ?
C4 C5 C6 120.1(2) . . ?
C1 C6 C7 114.11(17) . . ?
C5 C6 C1 118.76(18) . . ?
C5 C6 C7 126.87(19) . . ?
C8 C7 C6 126.22(19) . . ?
C8 C7 C12 118.85(18) . . ?
C12 C7 C6 114.60(18) . . ?
C7 C8 C9 120.4(2) . . ?
C8 C9 C10 121.1(2) . . ?
C9 C10 C11 118.39(19) . . ?
C9 C10 C17 122.1(2) . . ?
C11 C10 C17 119.5(2) . . ?
C12 C11 C10 120.6(2) . . ?
C7 C12 Au1 114.19(14) . . ?
C11 C12 Au1 125.28(16) . . ?
C11 C12 C7 120.53(19) . . ?
C3 C13 C14 108.31(18) . . ?
C3 C13 C16 112.2(2) . . ?
C15 C13 C3 110.73(19) . . ?
C15 C13 C14 109.5(2) . . ?
C15 C13 C16 107.7(2) . . ?
C16 C13 C14 108.3(2) . . ?
C18 C17 C10 112.0(2) . . ?
C19 C17 C10 109.80(19) . . ?
C19 C17 C18 108.3(3) . . ?
C20 C17 C10 108.54(19) . . ?
C20 C17 C18 108.7(2) . . ?
C20 C17 C19 109.5(3) . . ?
N21 C22 C23 122.4(2) . . ?
C22 C23 C24 118.6(2) . . ?
C25 C24 C23 119.2(2) . . ?
C24 C25 C26 119.0(2) . . ?
N21 C26 C25 122.0(2) . . ?
C32 C31 Au2 124.75(15) . . ?
C32 C31 C36 120.51(19) . . ?
C36 C31 Au2 114.62(15) . . ?
C31 C32 C33 121.10(19) . . ?
C32 C33 C43 121.73(18) . . ?
C34 C33 C32 117.81(19) . . ?
C34 C33 C43 120.42(19) . . ?
C35 C34 C33 121.4(2) . . ?
C34 C35 C36 120.59(19) . . ?
C31 C36 C37 114.69(18) . . ?
C35 C36 C31 118.45(19) . . ?
C35 C36 C37 126.82(19) . . ?
C38 C37 C36 126.77(19) . . ?
C38 C37 C42 118.61(19) . . ?
C42 C37 C36 114.62(18) . . ?
C37 C38 C39 120.0(2) . . ?
C40 C39 C38 122.0(2) . . ?
C39 C40 C41 117.54(19) . . ?
C39 C40 C47 123.29(19) . . ?
C41 C40 C47 119.16(19) . . ?
C42 C41 C40 121.2(2) . . ?
C37 C42 Au2 114.63(14) . . ?
C41 C42 Au2 124.71(16) . . ?
C41 C42 C37 120.66(19) . . ?
C33 C43 C44 110.11(17) . . ?
C33 C43 C46 112.15(18) . . ?
C45 C43 C33 108.20(18) . . ?
C45 C43 C44 109.22(19) . . ?
C45 C43 C46 109.04(19) . . ?
C46 C43 C44 108.07(19) . . ?
C40 C47 C48 108.91(18) . . ?
C40 C47 C49 109.67(19) . . ?
C49 C47 C48 109.1(2) . . ?
C50 C47 C40 112.1(2) . . ?
C50 C47 C48 109.1(2) . . ?
C50 C47 C49 107.93(19) . . ?
N51 C52 C53 122.7(2) . . ?
C54 C53 C52 119.0(2) . . ?
C53 C54 C55 118.7(2) . . ?
C56 C55 C54 119.5(2) . . ?
N51 C56 C55 121.7(2) . . ?



_database_code_depnum_ccdc_archive 'CCDC 973050'
#######################################################################
#
#                 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_5

_audit_creation_date             2012-07-20
_audit_block_code                BDB015
_chemical_compound_source        ?



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 Title
;


_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H33 Au Cl N'
_chemical_formula_sum            'C29 H33 Au Cl N'
_chemical_formula_weight         627.98

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-p 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9903(8)
_cell_length_b                   13.3368(15)
_cell_length_c                   14.9617(17)
_cell_angle_alpha                67.968(2)
_cell_angle_beta                 76.678(2)
_cell_angle_gamma                89.813(2)
_cell_volume                     1252.8(2)
_cell_formula_units_Z            2


_cell_measurement_temperature    100
_cell_measurement_reflns_used    9596
_cell_measurement_theta_min      2.8375
_cell_measurement_theta_max      33.6968

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.50 0.1300
1.00 0.00 -0.50 0.1300
0.00 0.00 -0.50 0.0100
0.00 0.00 0.50 0.0100
0.00 1.00 0.00 0.0150
0.00 -1.00 0.00 0.0150

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    5.995

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 66.67
_diffrn_reflns_number            35407
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         30.51
_reflns_number_total             7638
_reflns_number_gt                7505
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 1.0000 and 1.0000 (SADABS).

 Highest peak    2.42  at  0.2954  0.4429  0.1059  [  0.76 A from AU1 ]
 Deepest hole   -2.28  at  0.1093  0.4454  0.1115  [  0.53 A from AU1 ]
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+4.2702P] where P=(Fo²+2Fc²)/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         7638
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.003
_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 0.81551(2) 0.559403(9) 0.888187(8) 0.01174(3) Uani 1 1 d . . .
C1 C 0.7298(6) 0.4421(2) 1.0310(2) 0.0164(6) Uani 1 1 d . . .
C2 C 0.6302(5) 0.2734(2) 1.1912(2) 0.0158(6) Uani 1 1 d . . .
C3 C 0.6323(5) 0.1747(3) 1.1782(2) 0.0169(6) Uani 1 1 d . . .
C4 C 0.5763(6) 0.0818(3) 1.2643(3) 0.0235(7) Uani 1 1 d . . .
H4 H 0.5774 0.0127 1.2594 0.028 Uiso 1 1 calc R . .
C5 C 0.5188(6) 0.0874(3) 1.3572(3) 0.0251(8) Uani 1 1 d . . .
H5 H 0.4789 0.0224 1.4149 0.030 Uiso 1 1 calc R . .
C6 C 0.5190(6) 0.1869(3) 1.3670(2) 0.0221(7) Uani 1 1 d . . .
H6 H 0.4799 0.1892 1.4313 0.027 Uiso 1 1 calc R . .
C7 C 0.5755(5) 0.2832(3) 1.2839(2) 0.0169(6) Uani 1 1 d . . .
C8 C 0.6921(6) 0.1727(3) 1.0758(2) 0.0194(6) Uani 1 1 d . . .
H8A H 0.6027 0.2131 1.0363 0.029 Uiso 1 1 calc R . .
H8B H 0.6850 0.0973 1.0809 0.029 Uiso 1 1 calc R . .
H8C H 0.8276 0.2063 1.0435 0.029 Uiso 1 1 calc R . .
C9 C 0.5786(6) 0.3924(3) 1.2900(2) 0.0197(6) Uani 1 1 d . . .
H9A H 0.7138 0.4274 1.2638 0.030 Uiso 1 1 calc R . .
H9B H 0.5310 0.3841 1.3595 0.030 Uiso 1 1 calc R . .
H9C H 0.4929 0.4374 1.2506 0.030 Uiso 1 1 calc R . .
C10 C 0.8996(5) 0.6764(2) 0.7482(2) 0.0144(6) Uani 1 1 d . . .
C11 C 0.9436(5) 0.6574(2) 0.6611(2) 0.0160(6) Uani 1 1 d . . .
H11 H 0.9355 0.5848 0.6646 0.019 Uiso 1 1 calc R . .
C12 C 1.0000(5) 0.7437(3) 0.5677(2) 0.0166(6) Uani 1 1 d . . .
C13 C 1.0153(6) 0.8492(3) 0.5652(2) 0.0204(7) Uani 1 1 d . . .
H13 H 1.0563 0.9086 0.5029 0.024 Uiso 1 1 calc R . .
C14 C 0.9712(6) 0.8686(3) 0.6528(2) 0.0192(7) Uani 1 1 d . . .
H14 H 0.9827 0.9409 0.6495 0.023 Uiso 1 1 calc R . .
C15 C 0.9106(5) 0.7831(3) 0.7449(2) 0.0154(6) Uani 1 1 d . . .
C16 C 0.8576(5) 0.7919(2) 0.8420(2) 0.0140(6) Uani 1 1 d . . .
C17 C 0.8476(5) 0.8882(2) 0.8585(2) 0.0173(6) Uani 1 1 d . . .
H17 H 0.8784 0.9561 0.8037 0.021 Uiso 1 1 calc R . .
C18 C 0.7927(5) 0.8850(2) 0.9551(2) 0.0169(6) Uani 1 1 d . . .
H18 H 0.7864 0.9513 0.9650 0.020 Uiso 1 1 calc R . .
C19 C 0.7463(5) 0.7867(2) 1.0381(2) 0.0150(5) Uani 1 1 d . . .
C20 C 0.7539(5) 0.6898(2) 1.0213(2) 0.0150(5) Uani 1 1 d . . .
H20 H 0.7223 0.6219 1.0762 0.018 Uiso 1 1 calc R . .
C21 C 0.8076(5) 0.6924(2) 0.9243(2) 0.0136(5) Uani 1 1 d . . .
C22 C 1.0457(6) 0.7194(3) 0.4725(2) 0.0198(7) Uani 1 1 d . . .
C23 C 0.8733(7) 0.6492(4) 0.4723(3) 0.0301(9) Uani 1 1 d . . .
H23A H 0.7554 0.6891 0.4719 0.045 Uiso 1 1 calc R . .
H23B H 0.8474 0.5819 0.5320 0.045 Uiso 1 1 calc R . .
H23C H 0.9068 0.6316 0.4129 0.045 Uiso 1 1 calc R . .
C24 C 1.2333(7) 0.6593(4) 0.4682(3) 0.0288(8) Uani 1 1 d . . .
H24A H 1.2129 0.5916 0.5273 0.043 Uiso 1 1 calc R . .
H24B H 1.3443 0.7053 0.4664 0.043 Uiso 1 1 calc R . .
H24C H 1.2623 0.6425 0.4083 0.043 Uiso 1 1 calc R . .
C25 C 1.0795(7) 0.8238(3) 0.3777(2) 0.0236(7) Uani 1 1 d . . .
H25A H 1.1087 0.8049 0.3190 0.035 Uiso 1 1 calc R . .
H25B H 1.1909 0.8703 0.3748 0.035 Uiso 1 1 calc R . .
H25C H 0.9604 0.8628 0.3789 0.035 Uiso 1 1 calc R . .
C26 C 0.6866(6) 0.7895(2) 1.1422(2) 0.0165(6) Uani 1 1 d . . .
C27 C 0.6492(6) 0.6754(3) 1.2253(2) 0.0205(6) Uani 1 1 d . . .
H27A H 0.7669 0.6362 1.2181 0.031 Uiso 1 1 calc R . .
H27B H 0.5368 0.6356 1.2206 0.031 Uiso 1 1 calc R . .
H27C H 0.6200 0.6817 1.2901 0.031 Uiso 1 1 calc R . .
C28 C 0.4975(6) 0.8471(3) 1.1521(3) 0.0214(7) Uani 1 1 d . . .
H28A H 0.4625 0.8521 1.2175 0.032 Uiso 1 1 calc R . .
H28B H 0.3899 0.8058 1.1454 0.032 Uiso 1 1 calc R . .
H28C H 0.5194 0.9203 1.0999 0.032 Uiso 1 1 calc R . .
C29 C 0.8560(6) 0.8515(3) 1.1566(3) 0.0224(7) Uani 1 1 d . . .
H29A H 0.8773 0.9263 1.1073 0.034 Uiso 1 1 calc R . .
H29B H 0.9772 0.8154 1.1479 0.034 Uiso 1 1 calc R . .
H29C H 0.8208 0.8520 1.2237 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.82494(15) 0.41278(6) 0.83407(5) 0.01963(14) Uani 1 1 d . . .
N2 N 0.6847(5) 0.3684(2) 1.10547(19) 0.0159(5) Uani 1 1 d . . .


_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 C21 2.036(3) . y
Au1 C10 2.038(3) . y
Au1 C1 2.069(3) . y
Au1 Cl1 2.3762(7) . y
C1 N2 1.152(4) . y
C2 N2 1.398(4) . y
C2 C3 1.400(4) . y
C2 C7 1.406(4) . y
C3 C4 1.386(5) . y
C3 C8 1.503(4) . y
C4 C5 1.386(5) . y
C4 H4 0.9500 . n
C5 C6 1.389(5) . y
C5 H5 0.9500 . n
C6 C7 1.389(5) . y
C6 H6 0.9500 . n
C7 C9 1.493(4) . y
C8 H8A 0.9800 . n
C8 H8B 0.9800 . n
C8 H8C 0.9800 . n
C9 H9A 0.9800 . n
C9 H9B 0.9800 . n
C9 H9C 0.9800 . n
C10 C11 1.386(4) . y
C10 C15 1.406(4) . y
C11 C12 1.406(4) . y
C11 H11 0.9500 . n
C12 C13 1.398(4) . y
C12 C22 1.540(4) . y
C13 C14 1.396(4) . y
C13 H13 0.9500 . n
C14 C15 1.390(4) . y
C14 H14 0.9500 . n
C15 C16 1.464(4) . y
C16 C17 1.394(4) . y
C16 C21 1.407(4) . y
C17 C18 1.391(4) . y
C17 H17 0.9500 . n
C18 C19 1.400(4) . y
C18 H18 0.9500 . n
C19 C20 1.405(4) . y
C19 C26 1.531(4) . y
C20 C21 1.399(4) . y
C20 H20 0.9500 . n
C22 C23 1.529(5) . y
C22 C24 1.536(6) . y
C22 C25 1.541(5) . y
C23 H23A 0.9800 . n
C23 H23B 0.9800 . n
C23 H23C 0.9800 . n
C24 H24A 0.9800 . n
C24 H24B 0.9800 . n
C24 H24C 0.9800 . n
C25 H25A 0.9800 . n
C25 H25B 0.9800 . n
C25 H25C 0.9800 . n
C26 C28 1.532(5) . y
C26 C27 1.537(4) . y
C26 C29 1.546(5) . y
C27 H27A 0.9800 . n
C27 H27B 0.9800 . n
C27 H27C 0.9800 . n
C28 H28A 0.9800 . n
C28 H28B 0.9800 . n
C28 H28C 0.9800 . n
C29 H29A 0.9800 . n
C29 H29B 0.9800 . n
C29 H29C 0.9800 . n

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
C21 Au1 C10 81.27(12) . . n
C21 Au1 C1 98.04(11) . . y
C10 Au1 C1 179.31(12) . . y
C21 Au1 Cl1 175.85(8) . . y
C10 Au1 Cl1 94.75(8) . . y
C1 Au1 Cl1 85.95(8) . . y
N2 C1 Au1 172.3(2) . . y
N2 C2 C3 117.2(3) . . y
N2 C2 C7 118.2(3) . . y
C3 C2 C7 124.6(3) . . y
C4 C3 C2 116.1(3) . . y
C4 C3 C8 123.3(3) . . y
C2 C3 C8 120.6(3) . . y
C3 C4 C5 121.4(3) . . y
C3 C4 H4 119.3 . . n
C5 C4 H4 119.3 . . n
C4 C5 C6 120.7(3) . . y
C4 C5 H5 119.6 . . n
C6 C5 H5 119.6 . . n
C5 C6 C7 120.9(3) . . y
C5 C6 H6 119.6 . . n
C7 C6 H6 119.6 . . n
C6 C7 C2 116.3(3) . . y
C6 C7 C9 123.2(3) . . y
C2 C7 C9 120.6(3) . . y
C3 C8 H8A 109.5 . . n
C3 C8 H8B 109.5 . . n
H8A C8 H8B 109.5 . . n
C3 C8 H8C 109.5 . . n
H8A C8 H8C 109.5 . . n
H8B C8 H8C 109.5 . . n
C7 C9 H9A 109.5 . . n
C7 C9 H9B 109.5 . . n
H9A C9 H9B 109.5 . . n
C7 C9 H9C 109.5 . . n
H9A C9 H9C 109.5 . . n
H9B C9 H9C 109.5 . . n
C11 C10 C15 120.5(3) . . y
C11 C10 Au1 125.1(2) . . y
C15 C10 Au1 114.4(2) . . y
C10 C11 C12 121.0(3) . . y
C10 C11 H11 119.5 . . n
C12 C11 H11 119.5 . . n
C13 C12 C11 118.0(3) . . y
C13 C12 C22 122.4(3) . . y
C11 C12 C22 119.6(3) . . y
C14 C13 C12 121.0(3) . . y
C14 C13 H13 119.5 . . n
C12 C13 H13 119.5 . . n
C15 C14 C13 120.6(3) . . y
C15 C14 H14 119.7 . . n
C13 C14 H14 119.7 . . n
C14 C15 C10 118.7(3) . . y
C14 C15 C16 126.3(3) . . y
C10 C15 C16 115.0(3) . . y
C17 C16 C21 118.9(3) . . y
C17 C16 C15 126.0(3) . . y
C21 C16 C15 115.1(3) . . y
C18 C17 C16 120.1(3) . . y
C18 C17 H17 119.9 . . n
C16 C17 H17 119.9 . . n
C17 C18 C19 121.9(3) . . y
C17 C18 H18 119.1 . . n
C19 C18 H18 119.1 . . n
C18 C19 C20 117.9(3) . . y
C18 C19 C26 119.0(3) . . y
C20 C19 C26 123.1(3) . . y
C21 C20 C19 120.5(3) . . y
C21 C20 H20 119.7 . . n
C19 C20 H20 119.7 . . n
C20 C21 C16 120.6(3) . . y
C20 C21 Au1 125.0(2) . . y
C16 C21 Au1 114.3(2) . . y
C23 C22 C24 109.7(3) . . y
C23 C22 C12 110.3(3) . . y
C24 C22 C12 109.0(3) . . y
C23 C22 C25 107.3(3) . . y
C24 C22 C25 108.5(3) . . y
C12 C22 C25 112.1(3) . . y
C22 C23 H23A 109.5 . . n
C22 C23 H23B 109.5 . . n
H23A C23 H23B 109.5 . . n
C22 C23 H23C 109.5 . . n
H23A C23 H23C 109.5 . . n
H23B C23 H23C 109.5 . . n
C22 C24 H24A 109.5 . . n
C22 C24 H24B 109.5 . . n
H24A C24 H24B 109.5 . . n
C22 C24 H24C 109.5 . . n
H24A C24 H24C 109.5 . . n
H24B C24 H24C 109.5 . . n
C22 C25 H25A 109.5 . . n
C22 C25 H25B 109.5 . . n
H25A C25 H25B 109.5 . . n
C22 C25 H25C 109.5 . . n
H25A C25 H25C 109.5 . . n
H25B C25 H25C 109.5 . . n
C19 C26 C28 109.3(3) . . y
C19 C26 C27 112.7(2) . . y
C28 C26 C27 108.5(3) . . y
C19 C26 C29 108.7(3) . . y
C28 C26 C29 110.1(3) . . y
C27 C26 C29 107.6(3) . . y
C26 C27 H27A 109.5 . . n
C26 C27 H27B 109.5 . . n
H27A C27 H27B 109.5 . . n
C26 C27 H27C 109.5 . . n
H27A C27 H27C 109.5 . . n
H27B C27 H27C 109.5 . . n
C26 C28 H28A 109.5 . . n
C26 C28 H28B 109.5 . . n
H28A C28 H28B 109.5 . . n
C26 C28 H28C 109.5 . . n
H28A C28 H28C 109.5 . . n
H28B C28 H28C 109.5 . . n
C26 C29 H29A 109.5 . . n
C26 C29 H29B 109.5 . . n
H29A C29 H29B 109.5 . . n
C26 C29 H29C 109.5 . . n
H29A C29 H29C 109.5 . . n
H29B C29 H29C 109.5 . . n
C1 N2 C2 175.1(3) . . y

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.424
_refine_diff_density_min         -2.280
_refine_diff_density_rms         0.193



_database_code_depnum_ccdc_archive 'CCDC 973052'
#######################################################################
#
#                 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_10

_audit_block_code                BDB020
_audit_creation_date             2012-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 Title
;
_chemical_formula_moiety         'C33 H41 Au N2 O Se '
_chemical_formula_sum            'C33 H41 Au N2 O Se'
_chemical_formula_weight         757.60
_chemical_compound_source        trichlormethane
_chemical_melting_point          ?
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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-p 2yn'
_symmetry_Int_Tables_number      14


loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.158(6)
_cell_length_b                   17.873(8)
_cell_length_c                   28.687(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.485(8)
_cell_angle_gamma                90.00
_cell_volume                     6205(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9884


_cell_measurement_temperature    100
_cell_measurement_theta_max      32.5821
_cell_measurement_theta_min      2.3889
_exptl_absorpt_coefficient_mu    5.942
_exptl_absorpt_correction_T_max  0.85242
_exptl_absorpt_correction_T_min  0.37426

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1400
1.00 0.00 0.00 0.1410
0.00 -1.00 0.00 0.0180
0.00 1.00 0.00 0.0100
0.00 0.00 -1.00 0.0230
0.00 0.00 1.00 0.0130

_exptl_crystal_description       needle
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            121064
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.76
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                11266
_reflns_number_total             14230
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'PROTEUM2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         14230
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+37.5746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.1022

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.2632 and 1.0000 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54A-C53B \\sim C55A-C53B \\sim C56A-C53B
 with sigma of 0.02
 C54B-C53A \\sim C55B-C53A \\sim C56B-C53A
 with sigma of 0.02
 C18A-C17A \\sim C20A-C17A \\sim C19A-C17A
 with sigma of 0.02
 C19B-C17B \\sim C20B-C17B \\sim C18B-C17B
 with sigma of 0.02
3. Others
 Fixed Sof: C13B(0.5) C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C14B(0.5)
 H14D(0.5) H14E(0.5) H14F(0.5) C15A(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 C15B(0.5) H15D(0.5) H15E(0.5) H15F(0.5) C16A(0.5) H16A(0.5) H16B(0.5)
 H16C(0.5) C16B(0.5) H16D(0.5) H16E(0.5) H16F(0.5) C17B(0.6) C18A(0.4)
 H18A(0.4) H18B(0.4) H18C(0.4) C18B(0.6) H18D(0.6) H18E(0.6) H18F(0.6)
 C19A(0.4) H19A(0.4) H19B(0.4) H19C(0.4) C19B(0.6) H19D(0.6) H19E(0.6)
 H19F(0.6) C20A(0.4) H20A(0.4) H20B(0.4) H20C(0.4) C20B(0.6) H20D(0.6)
 H20E(0.6) H20F(0.6) C53B(0.5) C54A(0.3) H54A(0.3) H54B(0.3) H54C(0.3)
 C54B(0.7) H54D(0.7) H54E(0.7) H54F(0.7) C55A(0.5) H55A(0.5) H55B(0.5)
 H55C(0.5) C55B(0.5) H55D(0.5) H55E(0.5) H55F(0.5) C56A(0.3) H56A(0.3)
 H56B(0.3) H56C(0.3) C56B(0.7) H56D(0.7) H56E(0.7) H56F(0.7) C53A(0.5)
 C17A(0.4) C13A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C32(H32A,H32B), C70(H70A,H70B), C72(H72A,H72B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C23(H23), C24(H24),
 C26(H26), C27(H27), C42(H42), C44(H44), C45(H45), C48(H48), C49(H49), C51(H51),
  C63(H63), C64(H64), C66(H66), C67(H67)
4.c Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C14B(H14D,H14E,H14F), C15A(H15A,H15B,H15C), C15B(H15D,
 H15E,H15F), C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C18A(H18A,H18B,H18C),
 C18B(H18D,H18E,H18F), C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C20A(H20A,
 H20B,H20C), C20B(H20D,H20E,H20F), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C),
 C33(H33A,H33B,H33C), C54A(H54A,H54B,H54C), C54B(H54D,H54E,H54F), C55A(H55A,
 H55B,H55C), C55B(H55D,H55E,H55F), C56A(H56A,H56B,H56C), C56B(H56D,H56E,H56F),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,
 H68C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Au1 Au 0.409785(18) 0.324634(12) 0.201603(7) 0.01932(6) Uani 1 d . . .
Au2 Au 0.566907(17) 0.590388(12) 0.244257(7) 0.01711(6) Uani 1 d . . .
Se1 Se 0.37792(5) 0.43406(3) 0.25027(2) 0.02446(13) Uani 1 d . . .
Se2 Se 0.68508(5) 0.48809(3) 0.277418(19) 0.02057(12) Uani 1 d . . .
O1 O 0.2916(3) 0.3616(2) 0.14843(13) 0.0237(9) Uani 1 d . . .
O2 O 0.5744(3) 0.5541(2) 0.17558(13) 0.0234(9) Uani 1 d . . .
N1 N 0.1900(4) 0.4598(3) 0.17950(17) 0.0249(11) Uani 1 d . . .
N2 N 0.2081(4) 0.5371(3) 0.24133(18) 0.0257(11) Uani 1 d . . .
N3 N 0.6576(5) 0.4360(3) 0.18106(19) 0.0379(14) Uani 1 d . . .
N4 N 0.8044(5) 0.3910(4) 0.2266(2) 0.0410(15) Uani 1 d . . .
C1 C 0.5230(5) 0.2767(4) 0.2485(2) 0.0237(12) Uani 1 d . . .
C2 C 0.5514(5) 0.3021(4) 0.2943(2) 0.0276(13) Uani 1 d A . .
H2 H 0.5181 0.3447 0.3051 0.033 Uiso 1 calc . . R
C3 C 0.6310(5) 0.2627(4) 0.3239(2) 0.0352(16) Uani 1 d . . .
C4 C 0.6794(6) 0.2005(5) 0.3071(2) 0.046(2) Uani 1 d A . .
H4 H 0.7322 0.1748 0.3266 0.055 Uiso 1 calc . . R
C5 C 0.6521(6) 0.1749(5) 0.2623(2) 0.0414(18) Uani 1 d . . .
H5 H 0.6868 0.1326 0.2517 0.050 Uiso 1 calc A . R
C6 C 0.5719(5) 0.2122(4) 0.2323(2) 0.0301(14) Uani 1 d A . .
C7 C 0.5336(5) 0.1886(4) 0.1846(2) 0.0254(13) Uani 1 d . . .
C8 C 0.5708(6) 0.1282(4) 0.1607(2) 0.0347(15) Uani 1 d A . .
H8 H 0.6275 0.0983 0.1745 0.042 Uiso 1 calc . . R
C9 C 0.5233(6) 0.1120(4) 0.1159(2) 0.0317(14) Uani 1 d . . .
H9 H 0.5490 0.0711 0.1001 0.038 Uiso 1 calc A . R
C10 C 0.4381(5) 0.1554(4) 0.0939(2) 0.0266(13) Uani 1 d A . .
C11 C 0.4024(5) 0.2170(3) 0.11851(19) 0.0234(12) Uani 1 d . . .
H11 H 0.3464 0.2474 0.1046 0.028 Uiso 1 calc A . R
C12 C 0.4487(5) 0.2336(3) 0.16306(19) 0.0191(11) Uani 1 d A . .
C13B C 0.6669(10) 0.2773(8) 0.3739(4) 0.017(3) Uiso 0.50 d A 1 .
C14A C 0.6173(13) 0.3527(9) 0.3861(5) 0.033(3) Uiso 0.50 d A 1 .
H14A H 0.5384 0.3484 0.3847 0.050 Uiso 0.50 calc A 1 GR
H14B H 0.6365 0.3899 0.3642 0.050 Uiso 0.50 calc A 1 GR
H14C H 0.6460 0.3672 0.4172 0.050 Uiso 0.50 calc A 1 GR
C14B C 0.5738(14) 0.3611(10) 0.3897(6) 0.040(4) Uiso 0.50 d A 2 .
H14D H 0.5862 0.4052 0.3718 0.061 Uiso 0.50 calc A 2 GR
H14E H 0.5875 0.3723 0.4225 0.061 Uiso 0.50 calc A 2 GR
H14F H 0.4986 0.3450 0.3830 0.061 Uiso 0.50 calc A 2 GR
C15A C 0.7894(11) 0.2817(9) 0.3849(5) 0.035(3) Uiso 0.50 d A 1 .
H15A H 0.8226 0.2359 0.3757 0.052 Uiso 0.50 calc A 1 GR
H15B H 0.8065 0.2893 0.4179 0.052 Uiso 0.50 calc A 1 GR
H15C H 0.8178 0.3227 0.3680 0.052 Uiso 0.50 calc A 1 GR
C15B C 0.7698(12) 0.3290(10) 0.3841(6) 0.043(4) Uiso 0.50 d A 2 .
H15D H 0.8185 0.2931 0.3720 0.065 Uiso 0.50 calc A 2 GR
H15E H 0.7906 0.3366 0.4168 0.065 Uiso 0.50 calc A 2 GR
H15F H 0.7748 0.3756 0.3677 0.065 Uiso 0.50 calc A 2 GR
C16A C 0.6443(19) 0.2275(14) 0.4081(8) 0.055(6) Uiso 0.50 d A 1 .
H16A H 0.5661 0.2185 0.4062 0.083 Uiso 0.50 calc A 1 GR
H16B H 0.6687 0.2478 0.4383 0.083 Uiso 0.50 calc A 1 GR
H16C H 0.6821 0.1812 0.4037 0.083 Uiso 0.50 calc A 1 GR
C16B C 0.6113(16) 0.2216(11) 0.4074(7) 0.037(4) Uiso 0.50 d A 2 .
H16D H 0.5344 0.2116 0.3990 0.055 Uiso 0.50 calc A 2 GR
H16E H 0.6234 0.2308 0.4404 0.055 Uiso 0.50 calc A 2 GR
H16F H 0.6543 0.1793 0.3994 0.055 Uiso 0.50 calc A 2 GR
C17B C 0.3811(11) 0.1356(7) 0.0448(6) 0.030(5) Uiso 0.60 d A 2 .
C18A C 0.4450(18) 0.0666(12) 0.0227(8) 0.053(5) Uiso 0.40 d A 1 .
H18A H 0.5242 0.0695 0.0243 0.080 Uiso 0.40 calc A 1 GR
H18B H 0.4154 0.0620 -0.0094 0.080 Uiso 0.40 calc A 1 GR
H18C H 0.4240 0.0238 0.0400 0.080 Uiso 0.40 calc A 1 GR
C18B C 0.3411(11) 0.0548(7) 0.0446(5) 0.045(3) Uiso 0.60 d A 2 .
H18D H 0.4010 0.0228 0.0563 0.068 Uiso 0.60 calc A 2 GR
H18E H 0.3154 0.0403 0.0132 0.068 Uiso 0.60 calc A 2 GR
H18F H 0.2818 0.0504 0.0643 0.068 Uiso 0.60 calc A 2 GR
C19A C 0.4290(16) 0.2035(11) 0.0128(7) 0.043(4) Uiso 0.40 d A 1 .
H19A H 0.3964 0.2486 0.0234 0.065 Uiso 0.40 calc A 1 GR
H19B H 0.4012 0.1939 -0.0191 0.065 Uiso 0.40 calc A 1 GR
H19C H 0.5078 0.2092 0.0147 0.065 Uiso 0.40 calc A 1 GR
C19B C 0.4701(9) 0.1426(7) 0.0106(4) 0.034(2) Uiso 0.60 d A 2 .
H19D H 0.4946 0.1936 0.0097 0.051 Uiso 0.60 calc A 2 GR
H19E H 0.4399 0.1277 -0.0202 0.051 Uiso 0.60 calc A 2 GR
H19F H 0.5315 0.1109 0.0207 0.051 Uiso 0.60 calc A 2 GR
C20A C 0.2726(14) 0.1329(12) 0.0391(7) 0.043(4) Uiso 0.40 d A 1 .
H20A H 0.2499 0.0901 0.0560 0.064 Uiso 0.40 calc A 1 GR
H20B H 0.2458 0.1282 0.0066 0.064 Uiso 0.40 calc A 1 GR
H20C H 0.2427 0.1774 0.0518 0.064 Uiso 0.40 calc A 1 GR
C20B C 0.2849(9) 0.1866(7) 0.0285(4) 0.035(3) Uiso 0.60 d A 2 .
H20D H 0.2295 0.1835 0.0501 0.053 Uiso 0.60 calc A 2 GR
H20E H 0.2537 0.1712 -0.0020 0.053 Uiso 0.60 calc A 2 GR
H20F H 0.3107 0.2372 0.0270 0.053 Uiso 0.60 calc A 2 GR
C21 C 0.2134(5) 0.4095(3) 0.14839(19) 0.0196(11) Uani 1 d . . .
C22 C 0.1334(5) 0.4082(3) 0.1053(2) 0.0266(13) Uani 1 d . . .
C23 C 0.1552(5) 0.3663(4) 0.0666(2) 0.0281(13) Uani 1 d . . .
H23 H 0.2216 0.3404 0.0667 0.034 Uiso 1 calc . . R
C24 C 0.0781(6) 0.3631(4) 0.0277(2) 0.0348(15) Uani 1 d . . .
H24 H 0.0937 0.3345 0.0021 0.042 Uiso 1 calc . . R
C25 C -0.0199(7) 0.4006(5) 0.0259(3) 0.048(2) Uani 1 d . . .
C26 C -0.0421(8) 0.4416(6) 0.0652(3) 0.072(3) Uani 1 d . . .
H26 H -0.1096 0.4660 0.0653 0.087 Uiso 1 calc . . R
C27 C 0.0336(7) 0.4468(5) 0.1040(3) 0.050(2) Uani 1 d . . .
H27 H 0.0180 0.4761 0.1293 0.060 Uiso 1 calc . . R
C28 C -0.1051(8) 0.3954(6) -0.0163(3) 0.073(3) Uani 1 d . . .
H28A H -0.1162 0.4441 -0.0302 0.109 Uiso 1 calc . . GR
H28B H -0.1737 0.3773 -0.0066 0.109 Uiso 1 calc . . GR
H28C H -0.0792 0.3616 -0.0389 0.109 Uiso 1 calc . . GR
C29 C 0.2484(5) 0.4785(3) 0.2198(2) 0.0235(12) Uani 1 d . . .
C30 C 0.1077(5) 0.5765(4) 0.2216(2) 0.0298(14) Uani 1 d . . .
H30A H 0.0733 0.6009 0.2467 0.036 Uiso 1 calc . . R
H30B H 0.0556 0.5403 0.2071 0.036 Uiso 1 calc . . R
C31 C 0.1334(6) 0.6345(4) 0.1854(3) 0.0372(16) Uani 1 d . . .
H31A H 0.1641 0.6102 0.1598 0.056 Uiso 1 calc . . GR
H31B H 0.1856 0.6701 0.1996 0.056 Uiso 1 calc . . GR
H31C H 0.0666 0.6600 0.1741 0.056 Uiso 1 calc . . GR
C32 C 0.2633(5) 0.5707(4) 0.2841(2) 0.0299(14) Uani 1 d . . .
H32A H 0.2503 0.6242 0.2833 0.036 Uiso 1 calc . . R
H32B H 0.3423 0.5628 0.2844 0.036 Uiso 1 calc . . R
C33 C 0.2254(6) 0.5397(4) 0.3289(2) 0.0366(16) Uani 1 d . . .
H33A H 0.1477 0.5486 0.3294 0.055 Uiso 1 calc . . GR
H33B H 0.2650 0.5640 0.3552 0.055 Uiso 1 calc . . GR
H33C H 0.2395 0.4869 0.3305 0.055 Uiso 1 calc . . GR
C41 C 0.5397(5) 0.6354(3) 0.30697(18) 0.0184(11) Uani 1 d . . .
C42 C 0.5859(5) 0.6090(4) 0.35023(19) 0.0240(12) Uani 1 d B . .
H42 H 0.6356 0.5694 0.3518 0.029 Uiso 1 calc . . R
C43 C 0.5562(5) 0.6435(4) 0.3919(2) 0.0279(13) Uani 1 d . . .
C44 C 0.4798(5) 0.7014(4) 0.3884(2) 0.0272(13) Uani 1 d B . .
H44 H 0.4583 0.7233 0.4155 0.033 Uiso 1 calc . . R
C45 C 0.4348(5) 0.7272(3) 0.3449(2) 0.0241(12) Uani 1 d . . .
H45 H 0.3840 0.7662 0.3434 0.029 Uiso 1 calc B . R
C46 C 0.4646(4) 0.6956(3) 0.30406(19) 0.0184(11) Uani 1 d B . .
C47 C 0.4274(4) 0.7204(3) 0.25625(18) 0.0181(11) Uani 1 d . . .
C48 C 0.3578(5) 0.7804(3) 0.2439(2) 0.0230(12) Uani 1 d B . .
H48 H 0.3291 0.8091 0.2669 0.028 Uiso 1 calc . . R
C49 C 0.3317(5) 0.7973(3) 0.1970(2) 0.0220(12) Uani 1 d . . .
H49 H 0.2843 0.8372 0.1892 0.026 Uiso 1 calc B . R
C50 C 0.3738(5) 0.7563(3) 0.1605(2) 0.0214(12) Uani 1 d B . .
C51 C 0.4441(4) 0.6966(3) 0.17392(19) 0.0200(11) Uani 1 d . . .
H51 H 0.4745 0.6686 0.1510 0.024 Uiso 1 calc B . R
C52 C 0.4695(4) 0.6784(3) 0.22095(19) 0.0171(11) Uani 1 d B . .
C53B C 0.5942(13) 0.6108(9) 0.4401(6) 0.036(4) Uiso 0.50 d B 1 .
C54A C 0.577(3) 0.5283(15) 0.4427(13) 0.071(9) Uiso 0.30 d B 1 .
H54A H 0.4996 0.5172 0.4355 0.107 Uiso 0.30 calc B 1 GR
H54B H 0.6003 0.5110 0.4738 0.107 Uiso 0.30 calc B 1 GR
H54C H 0.6186 0.5035 0.4206 0.107 Uiso 0.30 calc B 1 GR
C54B C 0.6897(11) 0.5531(8) 0.4376(5) 0.063(4) Uiso 0.70 d B 2 .
H54D H 0.6411 0.5112 0.4311 0.095 Uiso 0.70 calc B 2 GR
H54E H 0.7323 0.5455 0.4672 0.095 Uiso 0.70 calc B 2 GR
H54F H 0.7385 0.5574 0.4133 0.095 Uiso 0.70 calc B 2 GR
C55A C 0.5425(13) 0.6428(10) 0.4805(5) 0.040(4) Uiso 0.50 d B 1 .
H55A H 0.5474 0.6964 0.4797 0.060 Uiso 0.50 calc B 1 GR
H55B H 0.5804 0.6246 0.5091 0.060 Uiso 0.50 calc B 1 GR
H55C H 0.4663 0.6282 0.4788 0.060 Uiso 0.50 calc B 1 GR
C55B C 0.5377(14) 0.6102(12) 0.4749(6) 0.051(4) Uiso 0.50 d B 2 .
H55D H 0.4895 0.6526 0.4754 0.076 Uiso 0.50 calc B 2 GR
H55E H 0.5756 0.6028 0.5055 0.076 Uiso 0.50 calc B 2 GR
H55F H 0.4950 0.5664 0.4659 0.076 Uiso 0.50 calc B 2 GR
C56A C 0.716(2) 0.626(2) 0.4459(13) 0.076(10) Uiso 0.30 d B 1 .
H56A H 0.7293 0.6764 0.4365 0.115 Uiso 0.30 calc B 1 GR
H56B H 0.7528 0.5918 0.4268 0.115 Uiso 0.30 calc B 1 GR
H56C H 0.7431 0.6194 0.4782 0.115 Uiso 0.30 calc B 1 GR
C56B C 0.7036(10) 0.6844(7) 0.4544(5) 0.054(3) Uiso 0.70 d B 2 .
H56D H 0.7508 0.6931 0.4299 0.081 Uiso 0.70 calc B 2 GR
H56E H 0.7476 0.6693 0.4824 0.081 Uiso 0.70 calc B 2 GR
H56F H 0.6646 0.7296 0.4603 0.081 Uiso 0.70 calc B 2 GR
C57 C 0.3402(5) 0.7774(3) 0.1096(2) 0.0243(12) Uani 1 d . . .
C58 C 0.3886(6) 0.8548(4) 0.0995(2) 0.0362(16) Uani 1 d B . .
H58A H 0.3631 0.8910 0.1208 0.054 Uiso 1 calc . . GR
H58B H 0.3650 0.8693 0.0679 0.054 Uiso 1 calc . . GR
H58C H 0.4678 0.8524 0.1036 0.054 Uiso 1 calc . . GR
C59 C 0.2146(6) 0.7809(5) 0.1011(2) 0.0450(19) Uani 1 d B . .
H59A H 0.1840 0.7330 0.1075 0.067 Uiso 1 calc . . GR
H59B H 0.1937 0.7943 0.0690 0.067 Uiso 1 calc . . GR
H59C H 0.1871 0.8179 0.1213 0.067 Uiso 1 calc . . GR
C60 C 0.3837(6) 0.7216(4) 0.0755(2) 0.0354(16) Uani 1 d B . .
H60A H 0.4629 0.7196 0.0804 0.053 Uiso 1 calc . . GR
H60B H 0.3619 0.7372 0.0439 0.053 Uiso 1 calc . . GR
H60C H 0.3537 0.6729 0.0806 0.053 Uiso 1 calc . . GR
C61 C 0.5905(5) 0.4871(4) 0.1624(2) 0.0247(13) Uani 1 d . . .
C62 C 0.5300(5) 0.4660(4) 0.1165(2) 0.0276(13) Uani 1 d . . .
C63 C 0.4368(5) 0.5061(4) 0.0990(2) 0.0287(13) Uani 1 d . . .
H63 H 0.4111 0.5451 0.1165 0.034 Uiso 1 calc . . R
C64 C 0.3823(6) 0.4887(4) 0.0560(2) 0.0340(15) Uani 1 d . . .
H64 H 0.3198 0.5159 0.0451 0.041 Uiso 1 calc . . R
C65 C 0.4190(6) 0.4313(4) 0.0287(2) 0.0365(16) Uani 1 d . . .
C66 C 0.5109(7) 0.3907(5) 0.0468(3) 0.049(2) Uani 1 d . . .
H66 H 0.5363 0.3513 0.0296 0.059 Uiso 1 calc . . R
C67 C 0.5651(7) 0.4078(4) 0.0900(3) 0.046(2) Uani 1 d . . .
H67 H 0.6262 0.3798 0.1013 0.055 Uiso 1 calc . . R
C68 C 0.3617(7) 0.4135(5) -0.0190(2) 0.0460(19) Uani 1 d . . .
H68A H 0.2891 0.4351 -0.0219 0.069 Uiso 1 calc . . GR
H68B H 0.3559 0.3602 -0.0228 0.069 Uiso 1 calc . . GR
H68C H 0.4037 0.4337 -0.0428 0.069 Uiso 1 calc . . GR
C69 C 0.7180(6) 0.4360(4) 0.2230(2) 0.0294(14) Uani 1 d . . .
C70 C 0.8439(7) 0.3558(5) 0.1832(3) 0.057(2) Uani 1 d . . .
H70A H 0.8298 0.3890 0.1565 0.069 Uiso 1 calc . . R
H70B H 0.9226 0.3457 0.1878 0.069 Uiso 1 calc . . R
C71 C 0.7837(7) 0.2882(6) 0.1756(4) 0.062(3) Uani 1 d . . .
H71A H 0.8085 0.2624 0.1491 0.094 Uiso 1 calc . . GR
H71B H 0.7064 0.2993 0.1695 0.094 Uiso 1 calc . . GR
H71C H 0.7954 0.2571 0.2029 0.094 Uiso 1 calc . . GR
C72 C 0.8734(5) 0.3781(4) 0.2703(2) 0.0306(14) Uani 1 d . . .
H72A H 0.9026 0.3276 0.2703 0.037 Uiso 1 calc . . R
H72B H 0.8282 0.3823 0.2963 0.037 Uiso 1 calc . . R
C73 C 0.9685(6) 0.4329(4) 0.2775(3) 0.0447(18) Uani 1 d . . .
H73A H 1.0212 0.4224 0.2555 0.067 Uiso 1 calc . . GR
H73B H 1.0035 0.4280 0.3088 0.067 Uiso 1 calc . . GR
H73C H 0.9411 0.4830 0.2728 0.067 Uiso 1 calc . . GR
C53A C 0.6222(10) 0.6239(6) 0.4396(5) 0.019(3) Uiso 0.50 d B 2 .
C17A C 0.3996(15) 0.1377(9) 0.0438(8) 0.020(5) Uiso 0.40 d A 1 .
C13A C 0.6506(13) 0.2999(10) 0.3770(5) 0.030(4) Uiso 0.50 d A 2 .


_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 Se1 2.4551(10) . ?
Au1 O1 2.099(4) . ?
Au1 C1 2.022(6) . ?
Au1 C12 2.048(6) . ?
Au2 Se2 2.4599(9) . ?
Au2 O2 2.084(4) . ?
Au2 C41 2.026(5) . ?
Au2 C52 2.042(5) . ?
Se1 C29 1.900(6) . ?
Se2 C69 1.892(6) . ?
O1 C21 1.279(7) . ?
O2 C61 1.277(7) . ?
N1 C21 1.317(8) . ?
N1 C29 1.339(8) . ?
N2 C29 1.334(8) . ?
N2 C30 1.474(8) . ?
N2 C32 1.470(8) . ?
N3 C61 1.305(8) . ?
N3 C69 1.349(8) . ?
N4 C69 1.320(8) . ?
N4 C70 1.515(10) . ?
N4 C72 1.459(8) . ?
C1 C2 1.400(8) . ?
C1 C6 1.396(10) . ?
C2 C3 1.414(9) . ?
C3 C4 1.367(11) . ?
C3 C13B 1.481(14) . ?
C3 C13A 1.659(18) . ?
C4 C5 1.376(10) . ?
C5 C6 1.405(9) . ?
C6 C7 1.465(9) . ?
C7 C8 1.379(9) . ?
C7 C12 1.405(8) . ?
C8 C9 1.387(9) . ?
C9 C10 1.396(9) . ?
C10 C11 1.400(9) . ?
C10 C17B 1.55(2) . ?
C10 C17A 1.50(3) . ?
C11 C12 1.379(7) . ?
C13B C14A 1.53(2) . ?
C13B C15A 1.494(18) . ?
C13B C16A 1.37(3) . ?
C14B C13A 1.51(2) . ?
C15B C13A 1.54(2) . ?
C16B C13A 1.74(3) . ?
C17B C18B 1.524(14) . ?
C17B C19B 1.534(14) . ?
C17B C20B 1.520(14) . ?
C18A C17A 1.531(18) . ?
C19A C17A 1.537(18) . ?
C20A C17A 1.540(18) . ?
C21 C22 1.498(8) . ?
C22 C23 1.387(9) . ?
C22 C27 1.393(10) . ?
C23 C24 1.388(8) . ?
C24 C25 1.363(10) . ?
C25 C26 1.392(12) . ?
C25 C28 1.521(10) . ?
C26 C27 1.378(10) . ?
C30 C31 1.521(9) . ?
C32 C33 1.510(9) . ?
C41 C42 1.394(8) . ?
C41 C46 1.409(8) . ?
C42 C43 1.422(8) . ?
C43 C44 1.389(9) . ?
C43 C53B 1.530(18) . ?
C43 C53A 1.557(15) . ?
C44 C45 1.391(8) . ?
C45 C46 1.380(8) . ?
C46 C47 1.470(7) . ?
C47 C48 1.392(8) . ?
C47 C52 1.396(8) . ?
C48 C49 1.384(8) . ?
C49 C50 1.413(8) . ?
C50 C51 1.398(8) . ?
C50 C57 1.527(8) . ?
C51 C52 1.393(7) . ?
C53B C54A 1.49(2) . ?
C53B C55A 1.485(18) . ?
C53B C56A 1.50(2) . ?
C54B C53A 1.512(14) . ?
C55B C53A 1.531(14) . ?
C56B C53A 1.500(14) . ?
C57 C58 1.542(9) . ?
C57 C59 1.524(9) . ?
C57 C60 1.527(9) . ?
C61 C62 1.494(8) . ?
C62 C63 1.393(9) . ?
C62 C67 1.380(9) . ?
C63 C64 1.379(9) . ?
C64 C65 1.391(10) . ?
C65 C66 1.391(11) . ?
C65 C68 1.511(9) . ?
C66 C67 1.379(10) . ?
C70 C71 1.420(13) . ?
C72 C73 1.514(10) . ?

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
O1 Au1 Se1 91.63(12) . . ?
C1 Au1 Se1 95.37(19) . . ?
C1 Au1 O1 172.8(2) . . ?
C1 Au1 C12 81.1(2) . . ?
C12 Au1 Se1 175.63(15) . . ?
C12 Au1 O1 92.01(19) . . ?
O2 Au2 Se2 93.30(11) . . ?
C41 Au2 Se2 95.19(16) . . ?
C41 Au2 O2 171.19(19) . . ?
C41 Au2 C52 81.2(2) . . ?
C52 Au2 Se2 176.28(15) . . ?
C52 Au2 O2 90.37(19) . . ?
C29 Se1 Au1 103.88(18) . . ?
C69 Se2 Au2 102.03(18) . . ?
C21 O1 Au1 131.9(4) . . ?
C61 O2 Au2 126.4(4) . . ?
C21 N1 C29 128.6(5) . . ?
C29 N2 C30 121.6(5) . . ?
C29 N2 C32 123.3(5) . . ?
C32 N2 C30 114.9(5) . . ?
C61 N3 C69 129.2(6) . . ?
C69 N4 C70 120.1(6) . . ?
C69 N4 C72 123.5(6) . . ?
C72 N4 C70 116.1(5) . . ?
C2 C1 Au1 125.3(5) . . ?
C6 C1 Au1 114.4(4) . . ?
C6 C1 C2 120.3(6) . . ?
C1 C2 C3 119.7(6) . . ?
C2 C3 C13B 128.0(9) . . ?
C2 C3 C13A 112.5(8) . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 C13B 112.8(8) . . ?
C4 C3 C13A 128.4(8) . . ?
C13B C3 C13A 15.7(7) . . ?
C3 C4 C5 121.7(6) . . ?
C4 C5 C6 120.3(7) . . ?
C1 C6 C5 118.8(6) . . ?
C1 C6 C7 116.2(6) . . ?
C5 C6 C7 125.0(7) . . ?
C8 C7 C6 127.0(6) . . ?
C8 C7 C12 119.4(6) . . ?
C12 C7 C6 113.6(6) . . ?
C7 C8 C9 119.8(6) . . ?
C8 C9 C10 121.9(6) . . ?
C9 C10 C11 117.5(6) . . ?
C9 C10 C17B 122.2(7) . . ?
C9 C10 C17A 117.8(8) . . ?
C11 C10 C17B 120.3(7) . . ?
C11 C10 C17A 124.4(8) . . ?
C17A C10 C17B 8.6(8) . . ?
C12 C11 C10 121.2(6) . . ?
C7 C12 Au1 114.5(4) . . ?
C11 C12 Au1 125.2(4) . . ?
C11 C12 C7 120.2(5) . . ?
C3 C13B C14A 106.9(10) . . ?
C3 C13B C15A 114.1(10) . . ?
C15A C13B C14A 108.1(12) . . ?
C16A C13B C3 121.1(14) . . ?
C16A C13B C14A 107.3(14) . . ?
C16A C13B C15A 98.5(14) . . ?
C18B C17B C10 109.4(11) . . ?
C18B C17B C19B 108.7(11) . . ?
C19B C17B C10 106.3(10) . . ?
C20B C17B C10 114.0(11) . . ?
C20B C17B C18B 109.4(12) . . ?
C20B C17B C19B 108.9(11) . . ?
O1 C21 N1 131.7(5) . . ?
O1 C21 C22 114.5(5) . . ?
N1 C21 C22 113.8(5) . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 C27 118.6(6) . . ?
C27 C22 C21 120.8(6) . . ?
C22 C23 C24 120.0(6) . . ?
C25 C24 C23 122.0(7) . . ?
C24 C25 C26 117.7(7) . . ?
C24 C25 C28 121.7(8) . . ?
C26 C25 C28 120.5(8) . . ?
C27 C26 C25 121.5(8) . . ?
C26 C27 C22 120.1(7) . . ?
N1 C29 Se1 129.8(5) . . ?
N2 C29 Se1 116.1(4) . . ?
N2 C29 N1 114.1(6) . . ?
N2 C30 C31 111.8(5) . . ?
N2 C32 C33 114.1(5) . . ?
C42 C41 Au2 124.8(4) . . ?
C42 C41 C46 120.9(5) . . ?
C46 C41 Au2 114.2(4) . . ?
C41 C42 C43 119.3(6) . . ?
C42 C43 C53B 121.0(7) . . ?
C42 C43 C53A 119.3(6) . . ?
C44 C43 C42 118.9(5) . . ?
C44 C43 C53B 119.5(7) . . ?
C44 C43 C53A 121.1(6) . . ?
C53B C43 C53A 15.4(7) . . ?
C43 C44 C45 121.0(6) . . ?
C46 C45 C44 120.9(6) . . ?
C41 C46 C47 115.1(5) . . ?
C45 C46 C41 118.9(5) . . ?
C45 C46 C47 125.9(5) . . ?
C48 C47 C46 126.5(5) . . ?
C48 C47 C52 119.0(5) . . ?
C52 C47 C46 114.4(5) . . ?
C49 C48 C47 119.6(5) . . ?
C48 C49 C50 122.7(5) . . ?
C49 C50 C57 119.9(5) . . ?
C51 C50 C49 116.6(5) . . ?
C51 C50 C57 123.5(5) . . ?
C52 C51 C50 121.1(5) . . ?
C47 C52 Au2 114.7(4) . . ?
C51 C52 Au2 124.4(4) . . ?
C51 C52 C47 120.9(5) . . ?
C54A C53B C43 113.0(18) . . ?
C54A C53B C56A 109(2) . . ?
C55A C53B C43 116.3(12) . . ?
C55A C53B C54A 105.5(19) . . ?
C55A C53B C56A 109(2) . . ?
C56A C53B C43 104.0(19) . . ?
C50 C57 C58 109.1(5) . . ?
C59 C57 C50 109.6(5) . . ?
C59 C57 C58 109.1(6) . . ?
C59 C57 C60 109.1(6) . . ?
C60 C57 C50 112.0(5) . . ?
C60 C57 C58 107.8(5) . . ?
O2 C61 N3 130.0(6) . . ?
O2 C61 C62 114.9(5) . . ?
N3 C61 C62 114.9(6) . . ?
C63 C62 C61 120.1(6) . . ?
C67 C62 C61 121.6(6) . . ?
C67 C62 C63 118.2(6) . . ?
C64 C63 C62 120.7(6) . . ?
C63 C64 C65 121.1(6) . . ?
C64 C65 C68 121.4(7) . . ?
C66 C65 C64 117.7(6) . . ?
C66 C65 C68 120.9(7) . . ?
C67 C66 C65 121.1(7) . . ?
C66 C67 C62 121.1(7) . . ?
N3 C69 Se2 126.6(5) . . ?
N4 C69 Se2 117.7(5) . . ?
N4 C69 N3 115.5(6) . . ?
C71 C70 N4 106.3(8) . . ?
N4 C72 C73 112.6(6) . . ?
C54B C53A C43 113.0(9) . . ?
C54B C53A C55B 106.9(12) . . ?
C55B C53A C43 107.1(11) . . ?
C56B C53A C43 111.0(9) . . ?
C56B C53A C54B 105.6(11) . . ?
C56B C53A C55B 113.2(12) . . ?
C10 C17A C18A 117.5(15) . . ?
C10 C17A C19A 108.9(14) . . ?
C10 C17A C20A 108.2(14) . . ?
C18A C17A C19A 107.1(17) . . ?
C18A C17A C20A 108.4(17) . . ?
C19A C17A C20A 106.2(16) . . ?
C3 C13A C16B 96.6(11) . . ?
C14B C13A C3 118.4(12) . . ?
C14B C13A C15B 108.8(15) . . ?
C14B C13A C16B 104.9(13) . . ?
C15B C13A C3 107.9(11) . . ?
C15B C13A C16B 120.6(14) . . ?





_database_code_depnum_ccdc_archive 'CCDC 973053'
