#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:04:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180167 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/63/7106372.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7106372
loop_
_publ_author_name
'Stephanie Dupuy'
'Faima Lazreg'
'Alexandra M. Z. Slawin'
'Catherine S. J. Cazin'
'Steven P. Nolan'
_publ_section_title
;
 Decarboxylation of aromatic carboxylic acids by gold(I)-N-heterocyclic
 carbene (NHC) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              5455
_journal_paper_doi               10.1039/c1cc10917k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C36 H45 Au N2 O4,2(C H2 Cl2)'
_chemical_formula_sum            'C38 H49 Au Cl4 N2 O4'
_chemical_formula_weight         936.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.825(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.985(4)
_cell_length_b                   12.209(3)
_cell_length_c                   21.415(5)
_cell_measurement_reflns_used    12957
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.4
_cell_volume                     4330.0(18)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.1617
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27146
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    3.681
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.191
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.039(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         13961
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                10092
_reflns_number_total             13961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10917k.txt
_cod_data_source_block           4
_cod_original_cell_volume        4330.3(17)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7106372
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
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 1.08929(4) 0.39693(5) 0.84426(3) 0.03607(17) Uani 1 1 d . . .
C1 C 1.0268(11) 0.2563(15) 0.8354(8) 0.043(4) Uani 1 1 d . . .
N2 N 0.9462(9) 0.2475(11) 0.8316(6) 0.036(3) Uani 1 1 d . . .
C3 C 0.9231(11) 0.1386(13) 0.8227(7) 0.035(4) Uani 1 1 d . . .
H3A H 0.8704 0.1092 0.8186 0.042 Uiso 1 1 calc R . .
C4 C 0.9896(11) 0.0852(11) 0.8212(8) 0.038(4) Uani 1 1 d . . .
H4A H 0.9915 0.0088 0.8131 0.046 Uiso 1 1 calc R . .
N5 N 1.0582(9) 0.1544(10) 0.8329(6) 0.040(4) Uani 1 1 d . . .
C6 C 0.8962(10) 0.3393(13) 0.8363(8) 0.035(4) Uani 1 1 d . . .
C7 C 0.8755(11) 0.3593(14) 0.8947(9) 0.047(5) Uani 1 1 d . . .
C8 C 0.8261(13) 0.4554(17) 0.9002(12) 0.069(7) Uani 1 1 d . . .
H8A H 0.8120 0.4745 0.9393 0.083 Uiso 1 1 calc R . .
C9 C 0.8003(12) 0.5189(14) 0.8434(15) 0.079(8) Uani 1 1 d . . .
H9A H 0.7650 0.5788 0.8447 0.095 Uiso 1 1 calc R . .
C10 C 0.8233(12) 0.4985(14) 0.7876(12) 0.056(6) Uani 1 1 d . . .
H10A H 0.8074 0.5476 0.7526 0.067 Uiso 1 1 calc R . .
C11 C 0.8702(12) 0.4060(14) 0.7805(11) 0.059(6) Uani 1 1 d . . .
C12 C 0.9037(11) 0.2883(18) 0.9518(9) 0.062(6) Uani 1 1 d . . .
H12A H 0.9415 0.2343 0.9390 0.074 Uiso 1 1 calc R . .
C13 C 0.9528(19) 0.348(2) 1.0080(13) 0.124(12) Uani 1 1 d . . .
H13A H 0.9974 0.3864 0.9951 0.186 Uiso 1 1 calc R . .
H13B H 0.9745 0.2961 1.0423 0.186 Uiso 1 1 calc R . .
H13C H 0.9185 0.4018 1.0235 0.186 Uiso 1 1 calc R . .
C14 C 0.8308(14) 0.2192(19) 0.9638(11) 0.076(7) Uani 1 1 d . . .
H14A H 0.8048 0.1814 0.9242 0.114 Uiso 1 1 calc R . .
H14B H 0.7917 0.2679 0.9771 0.114 Uiso 1 1 calc R . .
H14C H 0.8503 0.1651 0.9975 0.114 Uiso 1 1 calc R . .
C15 C 0.8921(13) 0.3851(17) 0.7190(10) 0.062(6) Uani 1 1 d . . .
H15A H 0.9297 0.3210 0.7258 0.074 Uiso 1 1 calc R . .
C16 C 0.9358(14) 0.477(2) 0.6946(11) 0.087(8) Uani 1 1 d . . .
H16A H 0.9835 0.4972 0.7275 0.131 Uiso 1 1 calc R . .
H16B H 0.8999 0.5401 0.6845 0.131 Uiso 1 1 calc R . .
H16C H 0.9527 0.4529 0.6559 0.131 Uiso 1 1 calc R . .
C17 C 0.8208(18) 0.354(2) 0.6644(11) 0.113(12) Uani 1 1 d . . .
H17A H 0.7922 0.2911 0.6777 0.169 Uiso 1 1 calc R . .
H17B H 0.8409 0.3337 0.6264 0.169 Uiso 1 1 calc R . .
H17C H 0.7838 0.4159 0.6543 0.169 Uiso 1 1 calc R . .
C18 C 1.1375(10) 0.1268(12) 0.8327(9) 0.038(4) Uani 1 1 d . . .
C19 C 1.1677(11) 0.1455(14) 0.7785(8) 0.042(4) Uani 1 1 d U . .
C20 C 1.2478(12) 0.1223(17) 0.7820(10) 0.058(6) Uani 1 1 d . . .
H20A H 1.2715 0.1413 0.7472 0.070 Uiso 1 1 calc R . .
C21 C 1.2933(11) 0.0727(16) 0.8342(9) 0.049(5) Uani 1 1 d . . .
H21A H 1.3471 0.0517 0.8342 0.059 Uiso 1 1 calc R . .
C22 C 1.2630(12) 0.0525(17) 0.8869(11) 0.067(6) Uani 1 1 d . . .
H22A H 1.2966 0.0209 0.9239 0.080 Uiso 1 1 calc R . .
C23 C 1.1841(10) 0.0776(13) 0.8870(8) 0.040(4) Uani 1 1 d . . .
C24 C 1.1149(15) 0.192(2) 0.7163(13) 0.091(8) Uani 1 1 d . . .
H24A H 1.0593 0.2027 0.7238 0.109 Uiso 1 1 calc R . .
C25 C 1.146(2) 0.308(2) 0.7000(12) 0.122(12) Uani 1 1 d . . .
H25A H 1.1111 0.3356 0.6605 0.183 Uiso 1 1 calc R . .
H25B H 1.2014 0.3012 0.6943 0.183 Uiso 1 1 calc R . .
H25C H 1.1448 0.3587 0.7352 0.183 Uiso 1 1 calc R . .
C26 C 1.1069(18) 0.120(2) 0.6561(12) 0.103(10) Uani 1 1 d . . .
H26A H 1.0722 0.1568 0.6194 0.154 Uiso 1 1 calc R . .
H26B H 1.0829 0.0495 0.6634 0.154 Uiso 1 1 calc R . .
H26C H 1.1604 0.1079 0.6473 0.154 Uiso 1 1 calc R . .
C27 C 1.1478(12) 0.0508(16) 0.9440(10) 0.059(5) Uani 1 1 d . . .
H27A H 1.0882 0.0420 0.9275 0.071 Uiso 1 1 calc R . .
C28 C 1.1612(18) 0.155(3) 0.9887(13) 0.111(10) Uani 1 1 d . . .
H28A H 1.1371 0.1422 1.0256 0.166 Uiso 1 1 calc R . .
H28B H 1.1355 0.2186 0.9646 0.166 Uiso 1 1 calc R . .
H28C H 1.2192 0.1685 1.0035 0.166 Uiso 1 1 calc R . .
C29 C 1.1774(17) -0.049(2) 0.9778(14) 0.104(10) Uani 1 1 d . . .
H29A H 1.1656 -0.1110 0.9485 0.155 Uiso 1 1 calc R . .
H29B H 1.1509 -0.0591 1.0136 0.155 Uiso 1 1 calc R . .
H29C H 1.2359 -0.0428 0.9943 0.155 Uiso 1 1 calc R . .
O1 O 1.1441(7) 0.5446(8) 0.8390(5) 0.039(3) Uani 1 1 d . . .
C30 C 1.2089(10) 0.5776(14) 0.8772(8) 0.040(4) Uani 1 1 d . . .
O30 O 1.2423(8) 0.6693(10) 0.8726(7) 0.057(4) Uani 1 1 d . . .
C31 C 1.2430(11) 0.5038(14) 0.9315(9) 0.046(4) Uani 1 1 d . . .
O32 O 1.1528(9) 0.5763(13) 0.9870(6) 0.072(4) Uani 1 1 d . . .
C32 C 1.2170(13) 0.5054(16) 0.9889(9) 0.053(5) Uani 1 1 d . . .
C33 C 1.2528(16) 0.444(2) 1.0417(10) 0.076(7) Uani 1 1 d . . .
H33A H 1.2348 0.4482 1.0806 0.091 Uiso 1 1 calc R . .
C34 C 1.3186(16) 0.373(2) 1.0356(14) 0.085(8) Uani 1 1 d . . .
H34A H 1.3432 0.3270 1.0701 0.102 Uiso 1 1 calc R . .
C35 C 1.3447(14) 0.3727(14) 0.9819(11) 0.063(6) Uani 1 1 d . . .
H35A H 1.3892 0.3278 0.9784 0.076 Uiso 1 1 calc R . .
O36 O 1.3347(8) 0.4388(9) 0.8727(6) 0.054(3) Uani 1 1 d . . .
C36 C 1.3075(12) 0.4372(15) 0.9306(10) 0.049(5) Uani 1 1 d . . .
C37 C 1.1167(16) 0.580(2) 1.0430(11) 0.107(10) Uani 1 1 d . . .
H37A H 1.1151 0.5060 1.0603 0.160 Uiso 1 1 calc R . .
H37B H 1.0617 0.6091 1.0304 0.160 Uiso 1 1 calc R . .
H37C H 1.1492 0.6275 1.0757 0.160 Uiso 1 1 calc R . .
C38 C 1.3908(13) 0.3566(14) 0.8621(11) 0.063(6) Uani 1 1 d . . .
H38A H 1.4357 0.3519 0.8997 0.094 Uiso 1 1 calc R . .
H38B H 1.4117 0.3761 0.8244 0.094 Uiso 1 1 calc R . .
H38C H 1.3634 0.2856 0.8550 0.094 Uiso 1 1 calc R . .
Au41 Au 0.63581(3) 0.78369(4) 0.79578(3) 0.03210(16) Uani 1 1 d . . .
C41 C 0.5294(9) 0.7599(11) 0.8160(7) 0.026(3) Uani 1 1 d U . .
N42 N 0.4679(7) 0.8342(9) 0.8135(6) 0.026(3) Uani 1 1 d . . .
C43 C 0.4029(10) 0.7835(12) 0.8303(7) 0.032(4) Uani 1 1 d . . .
H43A H 0.3537 0.8168 0.8342 0.038 Uiso 1 1 calc R . .
C44 C 0.4229(10) 0.6793(11) 0.8400(7) 0.030(4) Uani 1 1 d . . .
H44A H 0.3899 0.6231 0.8512 0.036 Uiso 1 1 calc R . .
N45 N 0.4993(8) 0.6667(9) 0.8311(6) 0.029(3) Uani 1 1 d . . .
C46 C 0.4723(9) 0.9521(12) 0.7979(7) 0.029(3) Uani 1 1 d . . .
C47 C 0.5114(9) 1.0226(11) 0.8433(7) 0.029(3) Uani 1 1 d . . .
C48 C 0.5086(10) 1.1322(12) 0.8267(8) 0.037(4) Uani 1 1 d . . .
H48A H 0.5288 1.1855 0.8586 0.045 Uiso 1 1 calc R . .
C49 C 0.4774(13) 1.1650(13) 0.7655(9) 0.051(6) Uani 1 1 d . . .
H49A H 0.4800 1.2401 0.7546 0.061 Uiso 1 1 calc R . .
C50 C 0.4423(11) 1.0915(13) 0.7195(8) 0.038(4) Uani 1 1 d . . .
H50A H 0.4196 1.1164 0.6773 0.045 Uiso 1 1 calc R . .
C51 C 0.4397(9) 0.9807(12) 0.7338(7) 0.031(4) Uani 1 1 d . . .
C52 C 0.5470(9) 0.9917(12) 0.9097(7) 0.029(3) Uani 1 1 d U . .
H52A H 0.5352 0.9122 0.9138 0.035 Uiso 1 1 calc R . .
C53 C 0.6427(11) 1.0050(16) 0.9297(9) 0.053(5) Uani 1 1 d . . .
H53A H 0.6675 0.9655 0.8991 0.079 Uiso 1 1 calc R . .
H53B H 0.6627 0.9750 0.9727 0.079 Uiso 1 1 calc R . .
H53C H 0.6569 1.0828 0.9295 0.079 Uiso 1 1 calc R . .
C54 C 0.5122(12) 1.0521(16) 0.9605(9) 0.051(5) Uani 1 1 d . . .
H54A H 0.4533 1.0444 0.9505 0.077 Uiso 1 1 calc R . .
H54B H 0.5264 1.1299 0.9607 0.077 Uiso 1 1 calc R . .
H54C H 0.5346 1.0205 1.0028 0.077 Uiso 1 1 calc R . .
C55 C 0.4043(10) 0.8906(15) 0.6838(7) 0.042(4) Uani 1 1 d . . .
H55A H 0.4030 0.8197 0.7069 0.050 Uiso 1 1 calc R . .
C56 C 0.456(3) 0.876(2) 0.6344(13) 0.140(16) Uani 1 1 d . . .
H56A H 0.4319 0.8190 0.6035 0.211 Uiso 1 1 calc R . .
H56B H 0.5106 0.8531 0.6561 0.211 Uiso 1 1 calc R . .
H56C H 0.4586 0.9448 0.6118 0.211 Uiso 1 1 calc R . .
C57 C 0.3158(19) 0.921(2) 0.6489(14) 0.111(9) Uani 1 1 d U . .
H57A H 0.2939 0.8634 0.6179 0.167 Uiso 1 1 calc R . .
H57B H 0.3159 0.9908 0.6264 0.167 Uiso 1 1 calc R . .
H57C H 0.2822 0.9274 0.6805 0.167 Uiso 1 1 calc R . .
C58 C 0.5448(9) 0.5606(11) 0.8424(7) 0.029(3) Uani 1 1 d . . .
C59 C 0.5507(10) 0.4988(11) 0.7875(7) 0.033(4) Uani 1 1 d . . .
C60 C 0.5983(11) 0.4031(13) 0.8001(9) 0.044(4) Uani 1 1 d U . .
H60A H 0.6080 0.3589 0.7661 0.052 Uiso 1 1 calc R . .
C61 C 0.6309(10) 0.3753(13) 0.8639(7) 0.036(4) Uani 1 1 d U . .
H61A H 0.6611 0.3094 0.8723 0.043 Uiso 1 1 calc R . .
C62 C 0.6219(11) 0.4356(12) 0.9135(8) 0.041(4) Uani 1 1 d . . .
H62A H 0.6448 0.4113 0.9557 0.049 Uiso 1 1 calc R . .
C63 C 0.5793(10) 0.5348(12) 0.9043(7) 0.032(4) Uani 1 1 d U . .
C64 C 0.5148(12) 0.5340(13) 0.7196(8) 0.047(5) Uani 1 1 d . . .
H64A H 0.4842 0.6035 0.7212 0.056 Uiso 1 1 calc R . .
C65 C 0.5839(15) 0.5574(17) 0.6815(10) 0.070(7) Uani 1 1 d . . .
H65A H 0.6217 0.6118 0.7047 0.104 Uiso 1 1 calc R . .
H65B H 0.5594 0.5854 0.6387 0.104 Uiso 1 1 calc R . .
H65C H 0.6130 0.4893 0.6775 0.104 Uiso 1 1 calc R . .
C66 C 0.4569(13) 0.4498(14) 0.6814(9) 0.056(5) Uani 1 1 d . . .
H66A H 0.4142 0.4330 0.7042 0.084 Uiso 1 1 calc R . .
H66B H 0.4866 0.3827 0.6766 0.084 Uiso 1 1 calc R . .
H66C H 0.4326 0.4796 0.6391 0.084 Uiso 1 1 calc R . .
C67 C 0.5756(11) 0.6099(15) 0.9611(8) 0.049(5) Uani 1 1 d . . .
H67A H 0.5366 0.6705 0.9454 0.059 Uiso 1 1 calc R . .
C68 C 0.6586(13) 0.6600(18) 0.9868(9) 0.066(6) Uani 1 1 d . . .
H68A H 0.6762 0.6986 0.9522 0.098 Uiso 1 1 calc R . .
H68B H 0.6973 0.6018 1.0036 0.098 Uiso 1 1 calc R . .
H68C H 0.6556 0.7117 1.0212 0.098 Uiso 1 1 calc R . .
C69 C 0.5469(16) 0.5493(17) 1.0117(8) 0.077(8) Uani 1 1 d . . .
H69A H 0.4936 0.5180 0.9937 0.116 Uiso 1 1 calc R . .
H69B H 0.5433 0.5994 1.0467 0.116 Uiso 1 1 calc R . .
H69C H 0.5850 0.4902 1.0281 0.116 Uiso 1 1 calc R . .
O41 O 0.7441(7) 0.7913(8) 0.7663(5) 0.041(3) Uani 1 1 d U . .
C70 C 0.7946(10) 0.8625(14) 0.7933(9) 0.036(4) Uani 1 1 d . . .
O70 O 0.7906(8) 0.9317(10) 0.8308(6) 0.052(3) Uani 1 1 d . . .
C71 C 0.8724(10) 0.8543(13) 0.7659(9) 0.040(4) Uani 1 1 d . . .
O72 O 0.8170(7) 0.9706(9) 0.6854(5) 0.047(3) Uani 1 1 d . . .
C72 C 0.8812(11) 0.9079(12) 0.7115(8) 0.041(4) Uani 1 1 d . . .
C73 C 0.9515(12) 0.8987(13) 0.6872(10) 0.049(5) Uani 1 1 d . . .
H73A H 0.9558 0.9330 0.6482 0.059 Uiso 1 1 calc R . .
C74 C 1.0149(14) 0.8365(17) 0.7234(12) 0.074(7) Uani 1 1 d . . .
H74A H 1.0653 0.8346 0.7110 0.089 Uiso 1 1 calc R . .
C75 C 1.0063(14) 0.7800(15) 0.7745(12) 0.068(6) Uani 1 1 d . . .
H75A H 1.0486 0.7328 0.7950 0.081 Uiso 1 1 calc R . .
O76 O 0.9229(7) 0.7383(8) 0.8523(6) 0.044(3) Uani 1 1 d . . .
C76 C 0.9359(11) 0.7882(12) 0.7994(8) 0.035(4) Uani 1 1 d . . .
C77 C 0.8256(14) 1.0427(18) 0.6309(9) 0.068(6) Uani 1 1 d . . .
H77A H 0.8601 1.1052 0.6474 0.102 Uiso 1 1 calc R . .
H77B H 0.7722 1.0691 0.6087 0.102 Uiso 1 1 calc R . .
H77C H 0.8500 1.0010 0.6010 0.102 Uiso 1 1 calc R . .
C78 C 0.9864(15) 0.6584(18) 0.8855(11) 0.073(6) Uani 1 1 d U . .
H78A H 0.9796 0.5886 0.8624 0.110 Uiso 1 1 calc R . .
H78B H 0.9807 0.6468 0.9295 0.110 Uiso 1 1 calc R . .
H78C H 1.0402 0.6881 0.8860 0.110 Uiso 1 1 calc R . .
C81 C 0.6545(12) 0.0687(14) 0.7158(9) 0.052(5) Uani 1 1 d . . .
H81A H 0.6139 0.0312 0.7350 0.062 Uiso 1 1 calc R . .
H81B H 0.6942 0.0134 0.7087 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.7033(3) 0.1686(4) 0.7681(3) 0.0635(14) Uani 1 1 d . . .
Cl2 Cl 0.6056(4) 0.1276(5) 0.6407(2) 0.0681(15) Uani 1 1 d . . .
C82 C 0.7417(15) 0.7488(16) 0.6178(11) 0.072(7) Uani 1 1 d . . .
H82A H 0.7441 0.7501 0.6644 0.086 Uiso 1 1 calc R . .
H82B H 0.7904 0.7867 0.6105 0.086 Uiso 1 1 calc R . .
Cl3 Cl 0.6600(5) 0.8177(6) 0.5803(4) 0.112(3) Uani 1 1 d . . .
Cl4 Cl 0.7437(4) 0.6116(4) 0.5928(3) 0.0698(15) Uani 1 1 d . . .
C83 C 0.3496(13) 0.2789(15) 0.5188(9) 0.060(5) Uani 1 1 d . . .
H83A H 0.3067 0.2803 0.4790 0.073 Uiso 1 1 calc R . .
H83B H 0.3769 0.3510 0.5233 0.073 Uiso 1 1 calc R . .
Cl5 Cl 0.3048(4) 0.2567(4) 0.5859(3) 0.0694(15) Uani 1 1 d . . .
Cl6 Cl 0.4183(4) 0.1786(4) 0.5129(3) 0.0728(15) Uani 1 1 d . . .
C84 C 0.1934(15) 0.6430(19) 0.7175(12) 0.015(5) Uiso 0.50 1 d P A 1
H84A H 0.1648 0.6097 0.7483 0.018 Uiso 0.50 1 calc PR A 1
H84B H 0.2134 0.7157 0.7345 0.018 Uiso 0.50 1 calc PR A 1
Cl7 Cl 0.2761(5) 0.5610(6) 0.7132(4) 0.0392(19) Uiso 0.50 1 d P A 1
Cl8A Cl 0.1256(9) 0.6613(11) 0.6455(7) 0.034(3) Uiso 0.25 1 d P A 1
Cl8B Cl 0.2066(11) 0.7537(14) 0.6681(8) 0.045(4) Uiso 0.25 1 d P B 2
C85 C 0.886(2) 0.895(3) 0.9663(16) 0.043(9) Uiso 0.50 1 d P . .
H85A H 0.8970 0.8720 0.9246 0.052 Uiso 0.50 1 calc PR . .
H85B H 0.8339 0.9339 0.9583 0.052 Uiso 0.50 1 calc PR . .
Cl9 Cl 0.8830(7) 0.7713(8) 1.0185(5) 0.064(3) Uiso 0.50 1 d P . .
Cl10 Cl 0.9606(6) 0.9771(7) 1.0050(4) 0.049(2) Uiso 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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'
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
C1 Au1 O1 171.2(6) . . ?
N2 C1 N5 108.9(15) . . ?
N2 C1 Au1 125.4(13) . . ?
N5 C1 Au1 125.7(13) . . ?
C1 N2 C3 109.6(14) . . ?
C1 N2 C6 122.9(14) . . ?
C3 N2 C6 127.5(14) . . ?
C4 C3 N2 105.1(15) . . ?
C4 C3 H3A 127.4 . . ?
N2 C3 H3A 127.4 . . ?
C3 C4 N5 112.2(13) . . ?
C3 C4 H4A 123.9 . . ?
N5 C4 H4A 123.9 . . ?
C1 N5 C18 127.7(15) . . ?
C1 N5 C4 103.8(14) . . ?
C18 N5 C4 128.0(13) . . ?
C7 C6 N2 118.4(15) . . ?
C7 C6 C11 123.9(16) . . ?
N2 C6 C11 117.8(15) . . ?
C6 C7 C8 118.4(18) . . ?
C6 C7 C12 122.4(16) . . ?
C8 C7 C12 119.2(18) . . ?
C9 C8 C7 116.2(19) . . ?
C9 C8 H8A 121.9 . . ?
C7 C8 H8A 121.9 . . ?
C10 C9 C8 123.8(17) . . ?
C10 C9 H9A 118.1 . . ?
C8 C9 H9A 118.1 . . ?
C9 C10 C11 121(2) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C6 116(2) . . ?
C10 C11 C15 120(2) . . ?
C6 C11 C15 123.9(17) . . ?
C7 C12 C13 113(2) . . ?
C7 C12 C14 109.0(16) . . ?
C13 C12 C14 117(2) . . ?
C7 C12 H12A 105.6 . . ?
C13 C12 H12A 105.6 . . ?
C14 C12 H12A 105.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 115(2) . . ?
C11 C15 C17 114(2) . . ?
C16 C15 C17 106.8(18) . . ?
C11 C15 H15A 106.6 . . ?
C16 C15 H15A 106.6 . . ?
C17 C15 H15A 106.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.6(16) . . ?
C19 C18 N5 120.0(16) . . ?
C23 C18 N5 118.4(15) . . ?
C20 C19 C18 117.7(17) . . ?
C20 C19 C24 120.1(18) . . ?
C18 C19 C24 122.2(18) . . ?
C21 C20 C19 120.9(18) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 120.9(18) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C21 C22 C23 121(2) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C18 118.0(17) . . ?
C22 C23 C27 121.5(16) . . ?
C18 C23 C27 120.4(15) . . ?
C19 C24 C26 116(2) . . ?
C19 C24 C25 111(2) . . ?
C26 C24 C25 107(2) . . ?
C19 C24 H24A 107.2 . . ?
C26 C24 H24A 107.2 . . ?
C25 C24 H24A 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C23 115.1(18) . . ?
C29 C27 C28 113(2) . . ?
C23 C27 C28 106.5(18) . . ?
C29 C27 H27A 107.4 . . ?
C23 C27 H27A 107.4 . . ?
C28 C27 H27A 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O1 Au1 125.4(11) . . ?
O30 C30 O1 124.2(16) . . ?
O30 C30 C31 119.6(16) . . ?
O1 C30 C31 116.1(15) . . ?
C36 C31 C32 115.6(18) . . ?
C36 C31 C30 121.7(16) . . ?
C32 C31 C30 122.5(17) . . ?
C32 O32 C37 117.7(18) . . ?
O32 C32 C33 124.5(19) . . ?
O32 C32 C31 112.5(17) . . ?
C33 C32 C31 123(2) . . ?
C32 C33 C34 117(2) . . ?
C32 C33 H33A 121.3 . . ?
C34 C33 H33A 121.3 . . ?
C35 C34 C33 120(3) . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C36 120(2) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C36 O36 C38 119.0(15) . . ?
C31 C36 C35 123.6(19) . . ?
C31 C36 O36 114.9(16) . . ?
C35 C36 O36 121.5(18) . . ?
O32 C37 H37A 109.5 . . ?
O32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O36 C38 H38A 109.5 . . ?
O36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 Au41 O41 172.4(5) . . ?
N45 C41 N42 104.3(13) . . ?
N45 C41 Au41 127.3(11) . . ?
N42 C41 Au41 128.3(10) . . ?
C41 N42 C43 109.7(11) . . ?
C41 N42 C46 125.0(12) . . ?
C43 N42 C46 125.2(12) . . ?
C44 C43 N42 106.3(13) . . ?
C44 C43 H43A 126.9 . . ?
N42 C43 H43A 126.9 . . ?
C43 C44 N45 107.8(13) . . ?
C43 C44 H44A 126.1 . . ?
N45 C44 H44A 126.1 . . ?
C41 N45 C44 111.8(12) . . ?
C41 N45 C58 124.9(13) . . ?
C44 N45 C58 123.2(11) . . ?
C47 C46 C51 124.5(13) . . ?
C47 C46 N42 119.8(13) . . ?
C51 C46 N42 115.5(13) . . ?
C46 C47 C48 116.6(14) . . ?
C46 C47 C52 124.2(13) . . ?
C48 C47 C52 118.8(14) . . ?
C49 C48 C47 121.1(16) . . ?
C49 C48 H48A 119.5 . . ?
C47 C48 H48A 119.5 . . ?
C48 C49 C50 121.1(14) . . ?
C48 C49 H49A 119.5 . . ?
C50 C49 H49A 119.5 . . ?
C49 C50 C51 120.6(14) . . ?
C49 C50 H50A 119.7 . . ?
C51 C50 H50A 119.7 . . ?
C50 C51 C46 115.6(14) . . ?
C50 C51 C55 124.1(14) . . ?
C46 C51 C55 120.3(13) . . ?
C47 C52 C54 115.0(14) . . ?
C47 C52 C53 114.2(13) . . ?
C54 C52 C53 106.9(14) . . ?
C47 C52 H52A 106.7 . . ?
C54 C52 H52A 106.7 . . ?
C53 C52 H52A 106.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C51 111.5(17) . . ?
C56 C55 C57 110(2) . . ?
C51 C55 C57 110.1(16) . . ?
C56 C55 H55A 108.5 . . ?
C51 C55 H55A 108.5 . . ?
C57 C55 H55A 108.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 126.2(13) . . ?
C63 C58 N45 116.9(13) . . ?
C59 C58 N45 116.9(13) . . ?
C60 C59 C58 115.0(14) . . ?
C60 C59 C64 120.8(15) . . ?
C58 C59 C64 124.1(14) . . ?
C61 C60 C59 118.3(16) . . ?
C61 C60 H60A 120.9 . . ?
C59 C60 H60A 120.9 . . ?
C62 C61 C60 123.8(16) . . ?
C62 C61 H61A 118.1 . . ?
C60 C61 H61A 118.1 . . ?
C61 C62 C63 121.0(15) . . ?
C61 C62 H62A 119.5 . . ?
C63 C62 H62A 119.5 . . ?
C58 C63 C62 115.6(14) . . ?
C58 C63 C67 123.2(14) . . ?
C62 C63 C67 121.1(14) . . ?
C59 C64 C66 113.5(14) . . ?
C59 C64 C65 111.0(17) . . ?
C66 C64 C65 107.8(15) . . ?
C59 C64 H64A 108.2 . . ?
C66 C64 H64A 108.2 . . ?
C65 C64 H64A 108.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C68 111.4(17) . . ?
C69 C67 C63 111.0(16) . . ?
C68 C67 C63 109.2(14) . . ?
C69 C67 H67A 108.4 . . ?
C68 C67 H67A 108.4 . . ?
C63 C67 H67A 108.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 O41 Au41 116.6(11) . . ?
O70 C70 O41 132.0(17) . . ?
O70 C70 C71 118.8(15) . . ?
O41 C70 C71 109.1(15) . . ?
C72 C71 C76 119.4(16) . . ?
C72 C71 C70 123.2(16) . . ?
C76 C71 C70 117.4(15) . . ?
C72 O72 C77 116.7(14) . . ?
O72 C72 C71 113.2(16) . . ?
O72 C72 C73 124.4(15) . . ?
C71 C72 C73 122.4(17) . . ?
C74 C73 C72 116.6(17) . . ?
C74 C73 H73A 121.7 . . ?
C72 C73 H73A 121.7 . . ?
C75 C74 C73 121.6(19) . . ?
C75 C74 H74A 119.2 . . ?
C73 C74 H74A 119.2 . . ?
C74 C75 C76 122(2) . . ?
C74 C75 H75A 119.0 . . ?
C76 C75 H75A 119.0 . . ?
C76 O76 C78 117.0(14) . . ?
O76 C76 C71 115.9(15) . . ?
O76 C76 C75 126.5(17) . . ?
C71 C76 C75 117.6(17) . . ?
O72 C77 H77A 109.5 . . ?
O72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O76 C78 H78A 109.5 . . ?
O76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Cl1 C81 Cl2 111.0(9) . . ?
Cl1 C81 H81A 109.4 . . ?
Cl2 C81 H81A 109.4 . . ?
Cl1 C81 H81B 109.4 . . ?
Cl2 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
Cl3 C82 Cl4 113.7(14) . . ?
Cl3 C82 H82A 108.8 . . ?
Cl4 C82 H82A 108.8 . . ?
Cl3 C82 H82B 108.8 . . ?
Cl4 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
Cl6 C83 Cl5 111.6(10) . . ?
Cl6 C83 H83A 109.3 . . ?
Cl5 C83 H83A 109.3 . . ?
Cl6 C83 H83B 109.3 . . ?
Cl5 C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
Cl8A C84 Cl7 114.4(14) . . ?
Cl8A C84 H84A 108.7 . . ?
Cl7 C84 H84A 108.7 . . ?
Cl8A C84 H84B 108.7 . . ?
Cl7 C84 H84B 108.7 . . ?
H84A C84 H84B 107.6 . . ?
Cl10 C85 Cl9 107.6(19) . . ?
Cl10 C85 H85A 110.2 . . ?
Cl9 C85 H85A 110.2 . . ?
Cl10 C85 H85B 110.2 . . ?
Cl9 C85 H85B 110.2 . . ?
H85A C85 H85B 108.5 . . ?
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 C1 2.006(17) . ?
Au1 O1 2.043(10) . ?
C1 N2 1.36(2) . ?
C1 N5 1.36(2) . ?
N2 C3 1.39(2) . ?
N2 C6 1.42(2) . ?
C3 C4 1.31(2) . ?
C3 H3A 0.9500 . ?
C4 N5 1.42(2) . ?
C4 H4A 0.9500 . ?
N5 C18 1.39(2) . ?
C6 C7 1.39(2) . ?
C6 C11 1.43(3) . ?
C7 C8 1.46(2) . ?
C7 C12 1.49(3) . ?
C8 C9 1.43(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.36(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.41(3) . ?
C10 H10A 0.9500 . ?
C11 C15 1.47(3) . ?
C12 C13 1.49(3) . ?
C12 C14 1.57(3) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.50(3) . ?
C15 C17 1.53(3) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.39(2) . ?
C18 C23 1.39(2) . ?
C19 C20 1.38(3) . ?
C19 C24 1.54(3) . ?
C20 C21 1.35(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.36(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.37(3) . ?
C22 H22A 0.9500 . ?
C23 C27 1.52(3) . ?
C24 C26 1.54(4) . ?
C24 C25 1.57(3) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.45(3) . ?
C27 C28 1.58(3) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O1 C30 1.282(19) . ?
C30 O30 1.27(2) . ?
C30 C31 1.48(2) . ?
C31 C36 1.37(2) . ?
C31 C32 1.40(3) . ?
O32 C32 1.38(2) . ?
O32 C37 1.46(2) . ?
C32 C33 1.38(3) . ?
C33 C34 1.44(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.32(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.38(3) . ?
C35 H35A 0.9500 . ?
O36 C36 1.42(2) . ?
O36 C38 1.44(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Au41 C41 1.971(15) . ?
Au41 O41 2.075(12) . ?
C41 N45 1.317(18) . ?
C41 N42 1.375(18) . ?
N42 C43 1.382(19) . ?
N42 C46 1.483(17) . ?
C43 C44 1.32(2) . ?
C43 H43A 0.9500 . ?
C44 N45 1.361(19) . ?
C44 H44A 0.9500 . ?
N45 C58 1.501(18) . ?
C46 C47 1.36(2) . ?
C46 C51 1.41(2) . ?
C47 C48 1.382(19) . ?
C47 C52 1.47(2) . ?
C48 C49 1.36(2) . ?
C48 H48A 0.9500 . ?
C49 C50 1.37(2) . ?
C49 H49A 0.9500 . ?
C50 C51 1.39(2) . ?
C50 H50A 0.9500 . ?
C51 C55 1.56(2) . ?
C52 C54 1.54(2) . ?
C52 C53 1.60(2) . ?
C52 H52A 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.53(3) . ?
C55 C57 1.57(3) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.36(2) . ?
C58 C59 1.42(2) . ?
C59 C60 1.41(2) . ?
C59 C64 1.51(2) . ?
C60 C61 1.40(2) . ?
C60 H60A 0.9500 . ?
C61 C62 1.33(2) . ?
C61 H61A 0.9500 . ?
C62 C63 1.40(2) . ?
C62 H62A 0.9500 . ?
C63 C67 1.54(2) . ?
C64 C66 1.53(2) . ?
C64 C65 1.60(3) . ?
C64 H64A 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.48(3) . ?
C67 C68 1.52(3) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O41 C70 1.266(19) . ?
C70 O70 1.18(2) . ?
C70 C71 1.57(2) . ?
C71 C72 1.37(2) . ?
C71 C76 1.41(2) . ?
O72 C72 1.35(2) . ?
O72 C77 1.49(2) . ?
C72 C73 1.41(2) . ?
C73 C74 1.40(3) . ?
C73 H73A 0.9500 . ?
C74 C75 1.33(3) . ?
C74 H74A 0.9500 . ?
C75 C76 1.42(3) . ?
C75 H75A 0.9500 . ?
O76 C76 1.347(19) . ?
O76 C78 1.51(2) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C81 Cl1 1.737(19) . ?
C81 Cl2 1.788(19) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 Cl3 1.67(2) . ?
C82 Cl4 1.76(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 Cl6 1.72(2) . ?
C83 Cl5 1.789(19) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 Cl8A 1.72(3) . ?
C84 Cl7 1.74(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 Cl10 1.68(4) . ?
C85 Cl9 1.89(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 C1 N2 C3 -3.4(18) . . . . ?
Au1 C1 N2 C3 177.1(11) . . . . ?
N5 C1 N2 C6 176.6(13) . . . . ?
Au1 C1 N2 C6 -3(2) . . . . ?
C1 N2 C3 C4 -0.3(18) . . . . ?
C6 N2 C3 C4 179.8(15) . . . . ?
N2 C3 C4 N5 3.8(18) . . . . ?
N2 C1 N5 C18 177.2(15) . . . . ?
Au1 C1 N5 C18 -3(2) . . . . ?
N2 C1 N5 C4 5.3(17) . . . . ?
Au1 C1 N5 C4 -175.2(11) . . . . ?
C3 C4 N5 C1 -5.8(18) . . . . ?
C3 C4 N5 C18 -177.6(15) . . . . ?
C1 N2 C6 C7 -99.8(19) . . . . ?
C3 N2 C6 C7 80(2) . . . . ?
C1 N2 C6 C11 80(2) . . . . ?
C3 N2 C6 C11 -99.9(19) . . . . ?
N2 C6 C7 C8 178.2(17) . . . . ?
C11 C6 C7 C8 -2(3) . . . . ?
N2 C6 C7 C12 0(3) . . . . ?
C11 C6 C7 C12 -179.9(17) . . . . ?
C6 C7 C8 C9 3(3) . . . . ?
C12 C7 C8 C9 -179.2(18) . . . . ?
C7 C8 C9 C10 -4(3) . . . . ?
C8 C9 C10 C11 5(3) . . . . ?
C9 C10 C11 C6 -4(3) . . . . ?
C9 C10 C11 C15 178(2) . . . . ?
C7 C6 C11 C10 2(3) . . . . ?
N2 C6 C11 C10 -177.7(15) . . . . ?
C7 C6 C11 C15 179.9(19) . . . . ?
N2 C6 C11 C15 0(3) . . . . ?
C6 C7 C12 C13 120(2) . . . . ?
C8 C7 C12 C13 -58(3) . . . . ?
C6 C7 C12 C14 -108(2) . . . . ?
C8 C7 C12 C14 74(2) . . . . ?
C10 C11 C15 C16 56(3) . . . . ?
C6 C11 C15 C16 -121(2) . . . . ?
C10 C11 C15 C17 -68(2) . . . . ?
C6 C11 C15 C17 114(2) . . . . ?
C1 N5 C18 C19 -73(2) . . . . ?
C4 N5 C18 C19 97.0(19) . . . . ?
C1 N5 C18 C23 109.0(18) . . . . ?
C4 N5 C18 C23 -81(2) . . . . ?
C23 C18 C19 C20 -5(3) . . . . ?
N5 C18 C19 C20 176.5(16) . . . . ?
C23 C18 C19 C24 175(2) . . . . ?
N5 C18 C19 C24 -3(3) . . . . ?
C18 C19 C20 C21 7(3) . . . . ?
C24 C19 C20 C21 -174(2) . . . . ?
C19 C20 C21 C22 -5(3) . . . . ?
C20 C21 C22 C23 3(3) . . . . ?
C21 C22 C23 C18 -2(3) . . . . ?
C21 C22 C23 C27 177.0(18) . . . . ?
C19 C18 C23 C22 3(3) . . . . ?
N5 C18 C23 C22 -178.8(16) . . . . ?
C19 C18 C23 C27 -175.6(17) . . . . ?
N5 C18 C23 C27 2(2) . . . . ?
C20 C19 C24 C26 60(3) . . . . ?
C18 C19 C24 C26 -121(2) . . . . ?
C20 C19 C24 C25 -63(3) . . . . ?
C18 C19 C24 C25 116(2) . . . . ?
C22 C23 C27 C29 -34(3) . . . . ?
C18 C23 C27 C29 145(2) . . . . ?
C22 C23 C27 C28 92(2) . . . . ?
C18 C23 C27 C28 -90(2) . . . . ?
Au1 O1 C30 O30 179.2(12) . . . . ?
Au1 O1 C30 C31 -4(2) . . . . ?
O30 C30 C31 C36 -82(2) . . . . ?
O1 C30 C31 C36 101(2) . . . . ?
O30 C30 C31 C32 92(2) . . . . ?
O1 C30 C31 C32 -85(2) . . . . ?
C37 O32 C32 C33 -5(3) . . . . ?
C37 O32 C32 C31 176.2(17) . . . . ?
C36 C31 C32 O32 178.6(17) . . . . ?
C30 C31 C32 O32 5(3) . . . . ?
C36 C31 C32 C33 0(3) . . . . ?
C30 C31 C32 C33 -174.3(18) . . . . ?
O32 C32 C33 C34 179.4(19) . . . . ?
C31 C32 C33 C34 -2(3) . . . . ?
C32 C33 C34 C35 3(3) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
C32 C31 C36 C35 1(3) . . . . ?
C30 C31 C36 C35 175.5(17) . . . . ?
C32 C31 C36 O36 -178.3(15) . . . . ?
C30 C31 C36 O36 -4(3) . . . . ?
C34 C35 C36 C31 0(3) . . . . ?
C34 C35 C36 O36 179.4(18) . . . . ?
C38 O36 C36 C31 -167.6(17) . . . . ?
C38 O36 C36 C35 13(3) . . . . ?
N45 C41 N42 C43 2.8(16) . . . . ?
Au41 C41 N42 C43 178.9(11) . . . . ?
N45 C41 N42 C46 -179.8(12) . . . . ?
Au41 C41 N42 C46 -4(2) . . . . ?
C41 N42 C43 C44 -2.8(17) . . . . ?
C46 N42 C43 C44 179.9(13) . . . . ?
N42 C43 C44 N45 1.6(17) . . . . ?
N42 C41 N45 C44 -1.8(16) . . . . ?
Au41 C41 N45 C44 -177.9(11) . . . . ?
N42 C41 N45 C58 -177.3(12) . . . . ?
Au41 C41 N45 C58 7(2) . . . . ?
C43 C44 N45 C41 0.1(18) . . . . ?
C43 C44 N45 C58 175.6(13) . . . . ?
C41 N42 C46 C47 -78.5(19) . . . . ?
C43 N42 C46 C47 98.4(18) . . . . ?
C41 N42 C46 C51 96.7(17) . . . . ?
C43 N42 C46 C51 -86.4(18) . . . . ?
C51 C46 C47 C48 9(2) . . . . ?
N42 C46 C47 C48 -175.9(13) . . . . ?
C51 C46 C47 C52 -178.5(15) . . . . ?
N42 C46 C47 C52 -4(2) . . . . ?
C46 C47 C48 C49 -8(2) . . . . ?
C52 C47 C48 C49 178.9(16) . . . . ?
C47 C48 C49 C50 5(3) . . . . ?
C48 C49 C50 C51 -2(3) . . . . ?
C49 C50 C51 C46 2(2) . . . . ?
C49 C50 C51 C55 -177.3(16) . . . . ?
C47 C46 C51 C50 -6(2) . . . . ?
N42 C46 C51 C50 178.8(13) . . . . ?
C47 C46 C51 C55 173.2(14) . . . . ?
N42 C46 C51 C55 -2(2) . . . . ?
C46 C47 C52 C54 -119.5(17) . . . . ?
C48 C47 C52 C54 53(2) . . . . ?
C46 C47 C52 C53 116.3(17) . . . . ?
C48 C47 C52 C53 -71.6(18) . . . . ?
C50 C51 C55 C56 68(2) . . . . ?
C46 C51 C55 C56 -112(2) . . . . ?
C50 C51 C55 C57 -54(2) . . . . ?
C46 C51 C55 C57 126.2(18) . . . . ?
C41 N45 C58 C63 95.8(17) . . . . ?
C44 N45 C58 C63 -79.1(19) . . . . ?
C41 N45 C58 C59 -81.7(18) . . . . ?
C44 N45 C58 C59 103.4(16) . . . . ?
C63 C58 C59 C60 -1(2) . . . . ?
N45 C58 C59 C60 176.1(13) . . . . ?
C63 C58 C59 C64 -176.7(16) . . . . ?
N45 C58 C59 C64 0(2) . . . . ?
C58 C59 C60 C61 3(2) . . . . ?
C64 C59 C60 C61 179.2(16) . . . . ?
C59 C60 C61 C62 -2(3) . . . . ?
C60 C61 C62 C63 -1(3) . . . . ?
C59 C58 C63 C62 -2(2) . . . . ?
N45 C58 C63 C62 -179.5(13) . . . . ?
C59 C58 C63 C67 175.3(15) . . . . ?
N45 C58 C63 C67 -2(2) . . . . ?
C61 C62 C63 C58 3(2) . . . . ?
C61 C62 C63 C67 -174.2(16) . . . . ?
C60 C59 C64 C66 61(2) . . . . ?
C58 C59 C64 C66 -123.8(17) . . . . ?
C60 C59 C64 C65 -61(2) . . . . ?
C58 C59 C64 C65 114.7(18) . . . . ?
C58 C63 C67 C69 128.9(19) . . . . ?
C62 C63 C67 C69 -54(2) . . . . ?
C58 C63 C67 C68 -107.9(18) . . . . ?
C62 C63 C67 C68 70(2) . . . . ?
Au41 O41 C70 O70 -5(3) . . . . ?
Au41 O41 C70 C71 179.0(10) . . . . ?
O70 C70 C71 C72 -90(2) . . . . ?
O41 C70 C71 C72 86(2) . . . . ?
O70 C70 C71 C76 90(2) . . . . ?
O41 C70 C71 C76 -93.6(18) . . . . ?
C77 O72 C72 C71 172.5(15) . . . . ?
C77 O72 C72 C73 -6(2) . . . . ?
C76 C71 C72 O72 -178.1(14) . . . . ?
C70 C71 C72 O72 2(2) . . . . ?
C76 C71 C72 C73 1(3) . . . . ?
C70 C71 C72 C73 -179.5(16) . . . . ?
O72 C72 C73 C74 175.1(18) . . . . ?
C71 C72 C73 C74 -3(3) . . . . ?
C72 C73 C74 C75 6(3) . . . . ?
C73 C74 C75 C76 -7(4) . . . . ?
C78 O76 C76 C71 174.2(15) . . . . ?
C78 O76 C76 C75 -5(2) . . . . ?
C72 C71 C76 O76 180.0(14) . . . . ?
C70 C71 C76 O76 0(2) . . . . ?
C72 C71 C76 C75 0(2) . . . . ?
C70 C71 C76 C75 179.6(15) . . . . ?
C74 C75 C76 O76 -176.9(19) . . . . ?
C74 C75 C76 C71 3(3) . . . . ?
