#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:03:27 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178984 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/07/4120750.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_4120750
loop_
_publ_author_name
'Daniel Canseco-Gonzalez'
'Ana Petronilho'
'Helge Müller-Bunz'
'Kohsuke Ohmatsu'
'Takashi Ooi'
'Martin Albrecht'
_publ_contact_author
;
        Prof. Dr. Martin Albrecht
        School of Chemistry and Chemical Biology
        University College Dublin
        Belfield
        Dublin 4
        Ireland
;
_publ_contact_author_email       martin.albrecht@ucd.ie
_publ_contact_author_fax         '00353 1 716-2501'
_publ_contact_author_phone       '00353 1 716-2504'
_publ_section_title
;
 Carbene Transfer from Triazolylidene Gold Complexes as a Potent Strategy
 for Inducing High Catalytic Activity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13193
_journal_page_last               13203
_journal_paper_doi               10.1021/ja406999p
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety
'4 (C38 H46 Au N6), C4 H10 O, 1.58 (Cl2 I), 2.42 (Cl), 0.83 (H2 O)'
_chemical_formula_sum            'C156 H195.67 Au4 Cl5.58 I1.58 N24 O1.83'
_chemical_formula_weight         3623.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 116.831(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.3325(3)
_cell_length_b                   16.0148(1)
_cell_length_c                   17.1142(2)
_cell_measurement_reflns_used    81583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4072
_cell_measurement_theta_min      2.8183
_cell_volume                     7907.67(15)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            141315
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    4.160
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             3620.9
_exptl_crystal_size_max          0.1983
_exptl_crystal_size_mid          0.1801
_exptl_crystal_size_min          0.0254
_refine_diff_density_max         1.350
_refine_diff_density_min         -2.666
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.031(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         20620
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0250
_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)+(0.0404P)²+23.1444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                19978
_reflns_number_total             20620
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja406999p_si_002_5.cif
_cod_data_source_block           alb167(4e)
_cod_original_cell_volume        7907.67(13)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4120750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.805838(4) 0.470450(8) 0.471053(8) 0.01304(3) Uani 1 1 d . . .
C1 C 0.76614(12) 0.5529(2) 0.4973(2) 0.0141(7) Uani 1 1 d . . .
C2 C 0.78112(14) 0.6150(2) 0.5613(2) 0.0168(7) Uani 1 1 d . . .
C3 C 0.82793(15) 0.6346(2) 0.6310(3) 0.0213(8) Uani 1 1 d . . .
C4 C 0.86446(15) 0.6445(3) 0.6107(3) 0.0252(8) Uani 1 1 d . . .
H4 H 0.8595 0.6398 0.5518 0.030 Uiso 1 1 calc R . .
C5 C 0.90857(16) 0.6615(3) 0.6773(3) 0.0323(10) Uani 1 1 d . . .
H5 H 0.9337 0.6691 0.6635 0.039 Uiso 1 1 calc R . .
C6 C 0.91600(18) 0.6673(3) 0.7626(3) 0.0371(12) Uani 1 1 d . . .
H6 H 0.9464 0.6777 0.8076 0.045 Uiso 1 1 calc R . .
C7 C 0.87992(18) 0.6581(3) 0.7833(3) 0.0340(11) Uani 1 1 d . . .
H7 H 0.8852 0.6635 0.8424 0.041 Uiso 1 1 calc R . .
C8 C 0.83529(16) 0.6408(3) 0.7174(3) 0.0244(9) Uani 1 1 d . . .
H8 H 0.8103 0.6333 0.7316 0.029 Uiso 1 1 calc R . .
N1 N 0.71911(11) 0.56531(19) 0.4551(2) 0.0152(6) Uani 1 1 d . . .
C9 C 0.68311(13) 0.5178(2) 0.3808(2) 0.0161(7) Uani 1 1 d . . .
C10 C 0.68793(14) 0.4247(2) 0.4046(2) 0.0182(7) Uani 1 1 d . . .
H10A H 0.6834 0.4159 0.4575 0.022 Uiso 1 1 calc R . .
H10B H 0.7193 0.4049 0.4174 0.022 Uiso 1 1 calc R . .
C11 C 0.65110(14) 0.3753(2) 0.3268(3) 0.0205(8) Uani 1 1 d . . .
H11 H 0.6539 0.3145 0.3416 0.025 Uiso 1 1 calc R . .
C12 C 0.65883(15) 0.3889(3) 0.2460(3) 0.0229(8) Uani 1 1 d . . .
H12A H 0.6902 0.3695 0.2582 0.027 Uiso 1 1 calc R . .
H12B H 0.6359 0.3559 0.1963 0.027 Uiso 1 1 calc R . .
C13 C 0.65367(14) 0.4813(3) 0.2221(2) 0.0226(8) Uani 1 1 d . . .
H13 H 0.6582 0.4896 0.1686 0.027 Uiso 1 1 calc R . .
C14 C 0.69073(14) 0.5314(2) 0.2989(2) 0.0190(7) Uani 1 1 d . . .
H14A H 0.6881 0.5916 0.2839 0.023 Uiso 1 1 calc R . .
H14B H 0.7221 0.5123 0.3105 0.023 Uiso 1 1 calc R . .
C15 C 0.63479(14) 0.5483(3) 0.3624(3) 0.0218(8) Uani 1 1 d . . .
H15A H 0.6318 0.6087 0.3485 0.026 Uiso 1 1 calc R . .
H15B H 0.6297 0.5399 0.4148 0.026 Uiso 1 1 calc R . .
C16 C 0.60271(15) 0.4060(3) 0.3083(3) 0.0276(9) Uani 1 1 d . . .
H16A H 0.5789 0.3733 0.2597 0.033 Uiso 1 1 calc R . .
H16B H 0.5978 0.3981 0.3609 0.033 Uiso 1 1 calc R . .
C17 C 0.60530(15) 0.5116(3) 0.2039(3) 0.0280(9) Uani 1 1 d . . .
H17A H 0.6020 0.5717 0.1885 0.034 Uiso 1 1 calc R . .
H17B H 0.5815 0.4804 0.1538 0.034 Uiso 1 1 calc R . .
C18 C 0.59817(15) 0.4983(3) 0.2837(3) 0.0265(9) Uani 1 1 d . . .
H18 H 0.5665 0.5181 0.2714 0.032 Uiso 1 1 calc R . .
N2 N 0.70431(12) 0.6304(2) 0.4854(2) 0.0191(6) Uani 1 1 d . . .
N3 N 0.74258(12) 0.6591(2) 0.5503(2) 0.0181(6) Uani 1 1 d . . .
C19 C 0.73899(15) 0.7340(2) 0.5956(3) 0.0240(8) Uani 1 1 d . . .
H19A H 0.7128 0.7680 0.5553 0.036 Uiso 1 1 calc R . .
H19B H 0.7677 0.7664 0.6158 0.036 Uiso 1 1 calc R . .
H19C H 0.7341 0.7179 0.6460 0.036 Uiso 1 1 calc R . .
C20 C 0.84555(13) 0.3887(2) 0.4438(2) 0.0164(7) Uani 1 1 d . . .
C21 C 0.83841(14) 0.3586(3) 0.3628(3) 0.0206(8) Uani 1 1 d . . .
C22 C 0.80380(14) 0.3854(3) 0.2751(2) 0.0193(8) Uani 1 1 d . . .
C23 C 0.79705(13) 0.4712(3) 0.2585(2) 0.0218(7) Uani 1 1 d . . .
H23 H 0.8158 0.5101 0.3019 0.026 Uiso 1 1 calc R . .
C24 C 0.76283(15) 0.4992(3) 0.1786(3) 0.0267(9) Uani 1 1 d . . .
H24 H 0.7581 0.5574 0.1676 0.032 Uiso 1 1 calc R . .
C25 C 0.73563(15) 0.4428(3) 0.1148(3) 0.0275(9) Uani 1 1 d . . .
H25 H 0.7124 0.4623 0.0602 0.033 Uiso 1 1 calc R . .
C26 C 0.74232(16) 0.3579(3) 0.1308(3) 0.0279(9) Uani 1 1 d . . .
H26 H 0.7238 0.3194 0.0867 0.033 Uiso 1 1 calc R . .
C27 C 0.77607(16) 0.3284(3) 0.2112(3) 0.0247(8) Uani 1 1 d . . .
H27 H 0.7801 0.2701 0.2222 0.030 Uiso 1 1 calc R . .
N4 N 0.88297(12) 0.3437(2) 0.4999(2) 0.0213(7) Uani 1 1 d . . .
C28 C 0.90697(14) 0.3483(3) 0.5976(2) 0.0210(8) Uani 1 1 d . . .
C29 C 0.92366(14) 0.4382(3) 0.6257(3) 0.0233(8) Uani 1 1 d . . .
H29A H 0.9461 0.4541 0.6037 0.028 Uiso 1 1 calc R . .
H29B H 0.8970 0.4770 0.6003 0.028 Uiso 1 1 calc R . .
C30 C 0.94669(15) 0.4443(3) 0.7256(3) 0.0286(9) Uani 1 1 d . . .
H30 H 0.9575 0.5029 0.7435 0.034 Uiso 1 1 calc R . .
C31 C 0.91170(18) 0.4219(3) 0.7574(3) 0.0334(10) Uani 1 1 d . . .
H31A H 0.8848 0.4600 0.7311 0.040 Uiso 1 1 calc R . .
H31B H 0.9257 0.4280 0.8219 0.040 Uiso 1 1 calc R . .
C32 C 0.89555(19) 0.3304(3) 0.7315(3) 0.0373(12) Uani 1 1 d . . .
H32 H 0.8727 0.3149 0.7534 0.045 Uiso 1 1 calc R . .
C33 C 0.87270(16) 0.3241(3) 0.6316(3) 0.0262(9) Uani 1 1 d . . .
H33A H 0.8619 0.2662 0.6135 0.031 Uiso 1 1 calc R . .
H33B H 0.8454 0.3616 0.6062 0.031 Uiso 1 1 calc R . .
C34 C 0.94864(16) 0.2894(3) 0.6352(3) 0.0310(10) Uani 1 1 d . . .
H34A H 0.9711 0.3052 0.6132 0.037 Uiso 1 1 calc R . .
H34B H 0.9384 0.2313 0.6166 0.037 Uiso 1 1 calc R . .
C35 C 0.98857(17) 0.3849(3) 0.7648(3) 0.0334(11) Uani 1 1 d . . .
H35A H 1.0116 0.4008 0.7443 0.040 Uiso 1 1 calc R . .
H35B H 1.0036 0.3885 0.8295 0.040 Uiso 1 1 calc R . .
C36 C 0.9370(2) 0.2713(3) 0.7700(3) 0.0424(14) Uani 1 1 d . . .
H36A H 0.9265 0.2131 0.7530 0.051 Uiso 1 1 calc R . .
H36B H 0.9521 0.2750 0.8347 0.051 Uiso 1 1 calc R . .
C37 C 0.97158(18) 0.2955(3) 0.7356(3) 0.0355(11) Uani 1 1 d . . .
H37 H 0.9986 0.2566 0.7606 0.043 Uiso 1 1 calc R . .
N5 N 0.89875(14) 0.2886(3) 0.4606(3) 0.0366(10) Uani 1 1 d . . .
N6 N 0.87116(14) 0.2987(3) 0.3776(2) 0.0330(9) Uani 1 1 d . . .
C38 C 0.8791(2) 0.2488(5) 0.3138(3) 0.0565(18) Uani 1 1 d . . .
H38A H 0.9104 0.2253 0.3420 0.085 Uiso 1 1 calc R . .
H38B H 0.8758 0.2844 0.2648 0.085 Uiso 1 1 calc R . .
H38C H 0.8564 0.2035 0.2921 0.085 Uiso 1 1 calc R . .
Au2 Au 0.302480(4) 0.246171(7) 0.127425(8) 0.01390(3) Uani 1 1 d . . .
C39 C 0.26350(13) 0.1606(2) 0.0372(2) 0.0151(7) Uani 1 1 d . . .
C40 C 0.28060(13) 0.0963(2) 0.0058(2) 0.0152(7) Uani 1 1 d . . .
C41 C 0.32902(13) 0.0734(2) 0.0295(3) 0.0170(7) Uani 1 1 d . . .
C42 C 0.34529(15) 0.0697(3) -0.0334(3) 0.0230(8) Uani 1 1 d . . .
H42 H 0.3250 0.0814 -0.0930 0.028 Uiso 1 1 calc R . .
C43 C 0.39126(15) 0.0489(3) -0.0085(3) 0.0251(8) Uani 1 1 d . . .
H43 H 0.4023 0.0457 -0.0513 0.030 Uiso 1 1 calc R . .
C44 C 0.42123(15) 0.0327(3) 0.0795(3) 0.0267(9) Uani 1 1 d . . .
H44 H 0.4528 0.0192 0.0966 0.032 Uiso 1 1 calc R . .
C45 C 0.40514(14) 0.0362(3) 0.1419(3) 0.0249(8) Uani 1 1 d . . .
H45 H 0.4255 0.0245 0.2015 0.030 Uiso 1 1 calc R . .
C46 C 0.35917(14) 0.0568(3) 0.1175(3) 0.0220(8) Uani 1 1 d . . .
H46 H 0.3482 0.0597 0.1604 0.026 Uiso 1 1 calc R . .
N7 N 0.38120(12) 0.3731(2) 0.2238(2) 0.0191(6) Uani 1 1 d . . .
C47 C 0.17915(12) 0.1957(2) 0.0022(2) 0.0146(6) Uani 1 1 d . . .
C48 C 0.18319(13) 0.2880(2) -0.0171(3) 0.0174(7) Uani 1 1 d . . .
H48A H 0.2142 0.3094 0.0238 0.021 Uiso 1 1 calc R . .
H48B H 0.1793 0.2943 -0.0776 0.021 Uiso 1 1 calc R . .
C49 C 0.14561(14) 0.3376(2) -0.0062(3) 0.0198(8) Uani 1 1 d . . .
H49 H 0.1482 0.3981 -0.0178 0.024 Uiso 1 1 calc R . .
C50 C 0.15114(15) 0.3268(3) 0.0873(3) 0.0242(8) Uani 1 1 d . . .
H50A H 0.1818 0.3482 0.1300 0.029 Uiso 1 1 calc R . .
H50B H 0.1269 0.3592 0.0941 0.029 Uiso 1 1 calc R . .
C51 C 0.14690(14) 0.2345(3) 0.1050(3) 0.0239(8) Uani 1 1 d . . .
H51 H 0.1506 0.2279 0.1659 0.029 Uiso 1 1 calc R . .
C52 C 0.18508(13) 0.1846(2) 0.0955(2) 0.0188(7) Uani 1 1 d . . .
H52A H 0.2160 0.2050 0.1382 0.023 Uiso 1 1 calc R . .
H52B H 0.1827 0.1247 0.1073 0.023 Uiso 1 1 calc R . .
C53 C 0.13152(13) 0.1623(3) -0.0636(3) 0.0225(8) Uani 1 1 d . . .
H53A H 0.1288 0.1025 -0.0523 0.027 Uiso 1 1 calc R . .
H53B H 0.1278 0.1681 -0.1240 0.027 Uiso 1 1 calc R . .
C54 C 0.09733(14) 0.3050(3) -0.0706(3) 0.0239(8) Uani 1 1 d . . .
H54A H 0.0731 0.3368 -0.0631 0.029 Uiso 1 1 calc R . .
H54B H 0.0925 0.3129 -0.1316 0.029 Uiso 1 1 calc R . .
C55 C 0.09930(14) 0.2015(3) 0.0399(3) 0.0272(9) Uani 1 1 d . . .
H55A H 0.0746 0.2326 0.0467 0.033 Uiso 1 1 calc R . .
H55B H 0.0966 0.1417 0.0514 0.033 Uiso 1 1 calc R . .
C56 C 0.09359(14) 0.2127(3) -0.0535(3) 0.0221(8) Uani 1 1 d . . .
H56 H 0.0624 0.1915 -0.0962 0.027 Uiso 1 1 calc R . .
N8 N 0.39735(13) 0.4295(2) 0.2881(2) 0.0262(8) Uani 1 1 d . . .
N9 N 0.36969(13) 0.4222(2) 0.3258(2) 0.0271(8) Uani 1 1 d . . .
C57 C 0.24284(14) -0.0237(3) -0.0999(3) 0.0245(8) Uani 1 1 d . . .
H57A H 0.2199 -0.0626 -0.0980 0.037 Uiso 1 1 calc R . .
H57B H 0.2735 -0.0500 -0.0731 0.037 Uiso 1 1 calc R . .
H57C H 0.2344 -0.0095 -0.1609 0.037 Uiso 1 1 calc R . .
C58 C 0.34304(13) 0.3299(2) 0.2189(2) 0.0167(7) Uani 1 1 d . . .
C59 C 0.33659(14) 0.3624(2) 0.2872(2) 0.0209(8) Uani 1 1 d . . .
C60 C 0.30278(15) 0.3377(3) 0.3183(3) 0.0224(8) Uani 1 1 d . . .
C61 C 0.29864(15) 0.2523(3) 0.3322(3) 0.0276(8) Uani 1 1 d . . .
H61 H 0.3181 0.2127 0.3236 0.033 Uiso 1 1 calc R . .
C62 C 0.26609(17) 0.2264(3) 0.3584(3) 0.0341(11) Uani 1 1 d . . .
H62 H 0.2634 0.1687 0.3685 0.041 Uiso 1 1 calc R . .
C63 C 0.23767(17) 0.2830(3) 0.3699(3) 0.0324(10) Uani 1 1 d . . .
H63 H 0.2154 0.2643 0.3879 0.039 Uiso 1 1 calc R . .
C64 C 0.24102(17) 0.3671(3) 0.3558(3) 0.0327(10) Uani 1 1 d . . .
H64 H 0.2208 0.4057 0.3634 0.039 Uiso 1 1 calc R . .
C65 C 0.27368(17) 0.3954(3) 0.3305(3) 0.0277(9) Uani 1 1 d . . .
H65 H 0.2763 0.4534 0.3216 0.033 Uiso 1 1 calc R . .
N10 N 0.21646(11) 0.14794(19) -0.0067(2) 0.0149(6) Uani 1 1 d . . .
C66 C 0.40404(13) 0.3652(2) 0.1660(2) 0.0185(7) Uani 1 1 d . . .
C67 C 0.41946(14) 0.2740(2) 0.1683(3) 0.0205(8) Uani 1 1 d . . .
H67A H 0.4419 0.2585 0.2287 0.025 Uiso 1 1 calc R . .
H67B H 0.3923 0.2364 0.1493 0.025 Uiso 1 1 calc R . .
C68 C 0.44195(14) 0.2644(2) 0.1069(3) 0.0249(8) Uani 1 1 d . . .
H68 H 0.4516 0.2049 0.1075 0.030 Uiso 1 1 calc R . .
C69 C 0.48479(15) 0.3209(3) 0.1377(3) 0.0270(9) Uani 1 1 d . . .
H69A H 0.4993 0.3148 0.0980 0.032 Uiso 1 1 calc R . .
H69B H 0.5078 0.3046 0.1975 0.032 Uiso 1 1 calc R . .
C70 C 0.46968(14) 0.4120(3) 0.1376(3) 0.0256(8) Uani 1 1 d . . .
H70 H 0.4976 0.4490 0.1586 0.031 Uiso 1 1 calc R . .
C71 C 0.44673(13) 0.4220(3) 0.1985(3) 0.0219(8) Uani 1 1 d . . .
H71A H 0.4690 0.4066 0.2591 0.026 Uiso 1 1 calc R . .
H71B H 0.4374 0.4808 0.1985 0.026 Uiso 1 1 calc R . .
C72 C 0.36959(13) 0.3901(2) 0.0734(2) 0.0182(7) Uani 1 1 d . . .
H72A H 0.3598 0.4488 0.0728 0.022 Uiso 1 1 calc R . .
H72B H 0.3418 0.3541 0.0526 0.022 Uiso 1 1 calc R . .
C73 C 0.40739(15) 0.2886(3) 0.0136(3) 0.0264(9) Uani 1 1 d . . .
H73A H 0.3797 0.2522 -0.0070 0.032 Uiso 1 1 calc R . .
H73B H 0.4218 0.2811 -0.0263 0.032 Uiso 1 1 calc R . .
C74 C 0.43578(15) 0.4369(3) 0.0442(3) 0.0275(9) Uani 1 1 d . . .
H74A H 0.4508 0.4308 0.0053 0.033 Uiso 1 1 calc R . .
H74B H 0.4265 0.4959 0.0429 0.033 Uiso 1 1 calc R . .
C75 C 0.39312(15) 0.3804(3) 0.0125(3) 0.0236(8) Uani 1 1 d . . .
H75 H 0.3707 0.3965 -0.0485 0.028 Uiso 1 1 calc R . .
N11 N 0.20393(11) 0.0825(2) -0.0604(2) 0.0172(6) Uani 1 1 d . . .
N12 N 0.24382(11) 0.05182(19) -0.0519(2) 0.0172(6) Uani 1 1 d . . .
C76 C 0.3774(2) 0.4769(4) 0.4004(3) 0.0442(13) Uani 1 1 d . . .
H76A H 0.4083 0.5023 0.4230 0.066 Uiso 1 1 calc R . .
H76B H 0.3754 0.4439 0.4468 0.066 Uiso 1 1 calc R . .
H76C H 0.3538 0.5209 0.3811 0.066 Uiso 1 1 calc R . .
I1 I 0.5000 0.00602(3) 0.0000 0.03627(10) Uani 1 2 d S . .
Cl1 Cl 0.5000 0.15084(11) 0.0000 0.0308(3) Uani 1 2 d S . .
Cl2 Cl 0.5000 -0.13868(11) 0.0000 0.0301(3) Uani 1 2 d S . .
I2 I 1.0000 0.41946(15) 0.5000 0.0723(6) Uani 0.583(4) 2 d SP . 1
Cl3 Cl 0.94099(11) 0.4365(4) 0.3626(2) 0.122(2) Uani 0.583(4) 1 d P . 1
Cl4 Cl 1.0000 0.4780(9) 0.5000 0.082(2) Uani 0.417(4) 2 d SP . 2
Cl5 Cl 0.78133(8) 0.10877(9) 0.26728(12) 0.0615(5) Uani 1 1 d . . .
O1 O 0.5000 0.5721(5) 0.5000 0.076(2) Uani 1 2 d S . .
C77A C 0.4913(8) 0.6021(15) 0.413(2) 0.097(10) Uani 0.56(4) 1 d P A 1
H77A H 0.4585 0.5910 0.3707 0.117 Uiso 0.56(4) 1 calc PR A 1
H77B H 0.4962 0.6633 0.4149 0.117 Uiso 0.56(4) 1 calc PR A 1
C78A C 0.5204(8) 0.5634(9) 0.3820(11) 0.064(5) Uani 0.56(4) 1 d P A 1
H78A H 0.5132 0.5848 0.3236 0.097 Uiso 0.56(4) 1 calc PR A 1
H78B H 0.5153 0.5029 0.3789 0.097 Uiso 0.56(4) 1 calc PR A 1
H78C H 0.5528 0.5755 0.4223 0.097 Uiso 0.56(4) 1 calc PR A 1
C77B C 0.5106(10) 0.6235(10) 0.4450(14) 0.048(5) Uani 0.44(4) 1 d P A 2
H77C H 0.5446 0.6262 0.4676 0.058 Uiso 0.44(4) 1 calc PR A 2
H77D H 0.4993 0.6808 0.4461 0.058 Uiso 0.44(4) 1 calc PR A 2
C78B C 0.489(2) 0.592(2) 0.351(3) 0.12(2) Uani 0.44(4) 1 d P A 2
H78D H 0.4970 0.6298 0.3148 0.184 Uiso 0.44(4) 1 calc PR A 2
H78E H 0.4550 0.5904 0.3276 0.184 Uiso 0.44(4) 1 calc PR A 2
H78F H 0.5004 0.5359 0.3491 0.184 Uiso 0.44(4) 1 calc PR A 2
O2 O 0.9198(4) 0.5943(10) 0.3877(7) 0.074(4) Uani 0.417(4) 1 d PU . 2
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'
I I -0.4742 1.8119 '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_3
C1 Au1 C20 179.42(15) .
N1 C1 C2 102.8(3) .
N1 C1 Au1 129.7(3) .
C2 C1 Au1 127.5(3) .
N3 C2 C1 106.8(3) .
N3 C2 C3 122.5(3) .
C1 C2 C3 130.7(4) .
C4 C3 C8 120.2(4) .
C4 C3 C2 120.1(4) .
C8 C3 C2 119.6(4) .
C3 C4 C5 119.5(4) .
C3 C4 H4 120.3 .
C5 C4 H4 120.3 .
C6 C5 C4 120.5(5) .
C6 C5 H5 119.8 .
C4 C5 H5 119.8 .
C5 C6 C7 120.5(4) .
C5 C6 H6 119.8 .
C7 C6 H6 119.8 .
C6 C7 C8 120.0(5) .
C6 C7 H7 120.0 .
C8 C7 H7 120.0 .
C3 C8 C7 119.3(5) .
C3 C8 H8 120.3 .
C7 C8 H8 120.3 .
N2 N1 C1 114.3(3) .
N2 N1 C9 116.6(3) .
C1 N1 C9 129.1(3) .
N1 C9 C15 110.2(3) .
N1 C9 C10 108.9(3) .
C15 C9 C10 109.7(3) .
N1 C9 C14 108.6(3) .
C15 C9 C14 109.6(3) .
C10 C9 C14 109.8(3) .
C9 C10 C11 108.8(3) .
C9 C10 H10A 109.9 .
C11 C10 H10A 109.9 .
C9 C10 H10B 109.9 .
C11 C10 H10B 109.9 .
H10A C10 H10B 108.3 .
C12 C11 C16 109.7(3) .
C12 C11 C10 109.3(3) .
C16 C11 C10 109.4(3) .
C12 C11 H11 109.5 .
C16 C11 H11 109.5 .
C10 C11 H11 109.5 .
C13 C12 C11 109.8(3) .
C13 C12 H12A 109.7 .
C11 C12 H12A 109.7 .
C13 C12 H12B 109.7 .
C11 C12 H12B 109.7 .
H12A C12 H12B 108.2 .
C12 C13 C17 109.9(3) .
C12 C13 C14 109.1(3) .
C17 C13 C14 109.7(3) .
C12 C13 H13 109.4 .
C17 C13 H13 109.4 .
C14 C13 H13 109.4 .
C13 C14 C9 108.6(3) .
C13 C14 H14A 110.0 .
C9 C14 H14A 110.0 .
C13 C14 H14B 110.0 .
C9 C14 H14B 110.0 .
H14A C14 H14B 108.4 .
C9 C15 C18 108.8(3) .
C9 C15 H15A 109.9 .
C18 C15 H15A 109.9 .
C9 C15 H15B 109.9 .
C18 C15 H15B 109.9 .
H15A C15 H15B 108.3 .
C18 C16 C11 109.3(4) .
C18 C16 H16A 109.8 .
C11 C16 H16A 109.8 .
C18 C16 H16B 109.8 .
C11 C16 H16B 109.8 .
H16A C16 H16B 108.3 .
C18 C17 C13 109.5(3) .
C18 C17 H17A 109.8 .
C13 C17 H17A 109.8 .
C18 C17 H17B 109.8 .
C13 C17 H17B 109.8 .
H17A C17 H17B 108.2 .
C17 C18 C16 110.7(4) .
C17 C18 C15 110.3(4) .
C16 C18 C15 108.6(3) .
C17 C18 H18 109.1 .
C16 C18 H18 109.1 .
C15 C18 H18 109.1 .
N3 N2 N1 103.5(3) .
N2 N3 C2 112.6(3) .
N2 N3 C19 117.7(3) .
C2 N3 C19 129.5(3) .
N3 C19 H19A 109.5 .
N3 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
N3 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
N4 C20 C21 102.4(3) .
N4 C20 Au1 129.2(3) .
C21 C20 Au1 128.1(3) .
N6 C21 C20 107.1(3) .
N6 C21 C22 124.2(4) .
C20 C21 C22 128.6(4) .
C27 C22 C23 119.8(4) .
C27 C22 C21 122.1(4) .
C23 C22 C21 118.0(4) .
C24 C23 C22 119.9(4) .
C24 C23 H23 120.0 .
C22 C23 H23 120.0 .
C25 C24 C23 120.4(4) .
C25 C24 H24 119.8 .
C23 C24 H24 119.8 .
C24 C25 C26 119.9(4) .
C24 C25 H25 120.1 .
C26 C25 H25 120.1 .
C25 C26 C27 120.7(4) .
C25 C26 H26 119.7 .
C27 C26 H26 119.7 .
C22 C27 C26 119.4(4) .
C22 C27 H27 120.3 .
C26 C27 H27 120.3 .
N5 N4 C20 114.4(3) .
N5 N4 C28 118.1(3) .
C20 N4 C28 127.5(3) .
N4 C28 C33 108.5(3) .
N4 C28 C34 110.7(3) .
C33 C28 C34 109.8(4) .
N4 C28 C29 109.1(3) .
C33 C28 C29 109.5(4) .
C34 C28 C29 109.1(3) .
C30 C29 C28 109.6(3) .
C30 C29 H29A 109.8 .
C28 C29 H29A 109.8 .
C30 C29 H29B 109.8 .
C28 C29 H29B 109.8 .
H29A C29 H29B 108.2 .
C31 C30 C29 108.9(3) .
C31 C30 C35 110.6(4) .
C29 C30 C35 109.6(4) .
C31 C30 H30 109.3 .
C29 C30 H30 109.3 .
C35 C30 H30 109.3 .
C30 C31 C32 109.5(4) .
C30 C31 H31A 109.8 .
C32 C31 H31A 109.8 .
C30 C31 H31B 109.8 .
C32 C31 H31B 109.8 .
H31A C31 H31B 108.2 .
C36 C32 C33 109.2(5) .
C36 C32 C31 110.2(4) .
C33 C32 C31 108.3(4) .
C36 C32 H32 109.7 .
C33 C32 H32 109.7 .
C31 C32 H32 109.7 .
C28 C33 C32 110.1(4) .
C28 C33 H33A 109.6 .
C32 C33 H33A 109.6 .
C28 C33 H33B 109.6 .
C32 C33 H33B 109.6 .
H33A C33 H33B 108.2 .
C28 C34 C37 108.6(4) .
C28 C34 H34A 110.0 .
C37 C34 H34A 110.0 .
C28 C34 H34B 110.0 .
C37 C34 H34B 110.0 .
H34A C34 H34B 108.3 .
C37 C35 C30 108.7(4) .
C37 C35 H35A 110.0 .
C30 C35 H35A 110.0 .
C37 C35 H35B 110.0 .
C30 C35 H35B 110.0 .
H35A C35 H35B 108.3 .
C32 C36 C37 109.2(4) .
C32 C36 H36A 109.8 .
C37 C36 H36A 109.8 .
C32 C36 H36B 109.8 .
C37 C36 H36B 109.8 .
H36A C36 H36B 108.3 .
C36 C37 C35 109.1(4) .
C36 C37 C34 110.3(4) .
C35 C37 C34 110.2(4) .
C36 C37 H37 109.1 .
C35 C37 H37 109.1 .
C34 C37 H37 109.1 .
N6 N5 N4 103.7(3) .
N5 N6 C21 112.4(4) .
N5 N6 C38 118.7(4) .
C21 N6 C38 128.8(4) .
N6 C38 H38A 109.5 .
N6 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
N6 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C39 Au2 C58 178.48(16) .
N10 C39 C40 102.4(3) .
N10 C39 Au2 132.2(3) .
C40 C39 Au2 125.4(3) .
N12 C40 C39 107.5(3) .
N12 C40 C41 122.9(3) .
C39 C40 C41 129.6(3) .
C42 C41 C46 119.9(4) .
C42 C41 C40 121.4(4) .
C46 C41 C40 118.7(3) .
C43 C42 C41 119.8(4) .
C43 C42 H42 120.1 .
C41 C42 H42 120.1 .
C42 C43 C44 119.9(4) .
C42 C43 H43 120.0 .
C44 C43 H43 120.0 .
C45 C44 C43 120.3(4) .
C45 C44 H44 119.9 .
C43 C44 H44 119.9 .
C44 C45 C46 120.0(4) .
C44 C45 H45 120.0 .
C46 C45 H45 120.0 .
C45 C46 C41 120.0(4) .
C45 C46 H46 120.0 .
C41 C46 H46 120.0 .
N8 N7 C58 113.2(3) .
N8 N7 C66 118.7(3) .
C58 N7 C66 128.0(3) .
N10 C47 C52 108.7(3) .
N10 C47 C48 108.7(3) .
C52 C47 C48 110.7(3) .
N10 C47 C53 109.7(3) .
C52 C47 C53 109.6(3) .
C48 C47 C53 109.4(3) .
C49 C48 C47 108.9(3) .
C49 C48 H48A 109.9 .
C47 C48 H48A 109.9 .
C49 C48 H48B 109.9 .
C47 C48 H48B 109.9 .
H48A C48 H48B 108.3 .
C48 C49 C50 110.0(3) .
C48 C49 C54 109.9(3) .
C50 C49 C54 108.2(3) .
C48 C49 H49 109.6 .
C50 C49 H49 109.6 .
C54 C49 H49 109.6 .
C51 C50 C49 109.7(3) .
C51 C50 H50A 109.7 .
C49 C50 H50A 109.7 .
C51 C50 H50B 109.7 .
C49 C50 H50B 109.7 .
H50A C50 H50B 108.2 .
C50 C51 C55 109.9(3) .
C50 C51 C52 109.5(3) .
C55 C51 C52 109.5(3) .
C50 C51 H51 109.3 .
C55 C51 H51 109.3 .
C52 C51 H51 109.3 .
C47 C52 C51 108.7(3) .
C47 C52 H52A 109.9 .
C51 C52 H52A 109.9 .
C47 C52 H52B 109.9 .
C51 C52 H52B 109.9 .
H52A C52 H52B 108.3 .
C47 C53 C56 108.8(3) .
C47 C53 H53A 109.9 .
C56 C53 H53A 109.9 .
C47 C53 H53B 109.9 .
C56 C53 H53B 109.9 .
H53A C53 H53B 108.3 .
C56 C54 C49 109.5(3) .
C56 C54 H54A 109.8 .
C49 C54 H54A 109.8 .
C56 C54 H54B 109.8 .
C49 C54 H54B 109.8 .
H54A C54 H54B 108.2 .
C51 C55 C56 109.1(3) .
C51 C55 H55A 109.9 .
C56 C55 H55A 109.9 .
C51 C55 H55B 109.9 .
C56 C55 H55B 109.9 .
H55A C55 H55B 108.3 .
C54 C56 C55 109.3(4) .
C54 C56 C53 110.5(3) .
C55 C56 C53 109.1(3) .
C54 C56 H56 109.3 .
C55 C56 H56 109.3 .
C53 C56 H56 109.3 .
N9 N8 N7 104.1(3) .
N8 N9 C59 112.4(3) .
N8 N9 C76 118.8(4) .
C59 N9 C76 128.8(4) .
N12 C57 H57A 109.5 .
N12 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
N12 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
C59 C58 N7 103.4(3) .
C59 C58 Au2 127.7(3) .
N7 C58 Au2 128.7(3) .
N9 C59 C58 106.8(4) .
N9 C59 C60 124.2(4) .
C58 C59 C60 128.9(4) .
C65 C60 C61 119.7(4) .
C65 C60 C59 122.5(4) .
C61 C60 C59 117.8(4) .
C62 C61 C60 119.5(5) .
C62 C61 H61 120.2 .
C60 C61 H61 120.2 .
C63 C62 C61 120.5(4) .
C63 C62 H62 119.8 .
C61 C62 H62 119.8 .
C62 C63 C64 120.7(4) .
C62 C63 H63 119.7 .
C64 C63 H63 119.7 .
C63 C64 C65 120.3(5) .
C63 C64 H64 119.8 .
C65 C64 H64 119.8 .
C64 C65 C60 119.2(4) .
C64 C65 H65 120.4 .
C60 C65 H65 120.4 .
N11 N10 C39 114.2(3) .
N11 N10 C47 117.7(3) .
C39 N10 C47 128.0(3) .
N7 C66 C72 108.7(3) .
N7 C66 C71 110.2(3) .
C72 C66 C71 109.7(3) .
N7 C66 C67 108.6(3) .
C72 C66 C67 110.6(3) .
C71 C66 C67 109.0(3) .
C68 C67 C66 109.1(3) .
C68 C67 H67A 109.9 .
C66 C67 H67A 109.9 .
C68 C67 H67B 109.9 .
C66 C67 H67B 109.9 .
H67A C67 H67B 108.3 .
C73 C68 C67 110.0(3) .
C73 C68 C69 109.3(4) .
C67 C68 C69 109.9(4) .
C73 C68 H68 109.2 .
C67 C68 H68 109.2 .
C69 C68 H68 109.2 .
C68 C69 C70 108.8(3) .
C68 C69 H69A 109.9 .
C70 C69 H69A 109.9 .
C68 C69 H69B 109.9 .
C70 C69 H69B 109.9 .
H69A C69 H69B 108.3 .
C74 C70 C71 110.1(3) .
C74 C70 C69 109.1(4) .
C71 C70 C69 110.4(4) .
C74 C70 H70 109.1 .
C71 C70 H70 109.1 .
C69 C70 H70 109.1 .
C66 C71 C70 108.9(3) .
C66 C71 H71A 109.9 .
C70 C71 H71A 109.9 .
C66 C71 H71B 109.9 .
C70 C71 H71B 109.9 .
H71A C71 H71B 108.3 .
C66 C72 C75 108.9(3) .
C66 C72 H72A 109.9 .
C75 C72 H72A 109.9 .
C66 C72 H72B 109.9 .
C75 C72 H72B 109.9 .
H72A C72 H72B 108.3 .
C68 C73 C75 109.2(3) .
C68 C73 H73A 109.8 .
C75 C73 H73A 109.8 .
C68 C73 H73B 109.8 .
C75 C73 H73B 109.8 .
H73A C73 H73B 108.3 .
C70 C74 C75 108.9(3) .
C70 C74 H74A 109.9 .
C75 C74 H74A 109.9 .
C70 C74 H74B 109.9 .
C75 C74 H74B 109.9 .
H74A C74 H74B 108.3 .
C74 C75 C73 110.1(3) .
C74 C75 C72 109.8(3) .
C73 C75 C72 108.9(3) .
C74 C75 H75 109.3 .
C73 C75 H75 109.3 .
C72 C75 H75 109.3 .
N12 N11 N10 103.8(3) .
N11 N12 C40 112.1(3) .
N11 N12 C57 118.3(3) .
C40 N12 C57 129.5(3) .
N9 C76 H76A 109.5 .
N9 C76 H76B 109.5 .
H76A C76 H76B 109.5 .
N9 C76 H76C 109.5 .
H76A C76 H76C 109.5 .
H76B C76 H76C 109.5 .
Cl2 I1 Cl1 180.0 .
Cl3 I2 Cl3 166.2(3) 2_756
C77B O1 C77B 108.2(14) 2_656
C77A O1 C77A 142(3) 2_656
C78A C77A O1 112.3(13) .
C78A C77A H77A 109.1 .
O1 C77A H77A 109.1 .
C78A C77A H77B 109.1 .
O1 C77A H77B 109.1 .
H77A C77A H77B 107.9 .
C77A C78A H78A 109.5 .
C77A C78A H78B 109.5 .
H78A C78A H78B 109.5 .
C77A C78A H78C 109.5 .
H78A C78A H78C 109.5 .
H78B C78A H78C 109.5 .
O1 C77B C78B 112.3(16) .
O1 C77B H77C 109.1 .
C78B C77B H77C 109.1 .
O1 C77B H77D 109.1 .
C78B C77B H77D 109.1 .
H77C C77B H77D 107.9 .
C77B C78B H78D 109.5 .
C77B C78B H78E 109.5 .
H78D C78B H78E 109.5 .
C77B C78B H78F 109.5 .
H78D C78B H78F 109.5 .
H78E C78B H78F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 2.029(4) .
Au1 C20 2.029(4) .
C1 N1 1.372(5) .
C1 C2 1.393(5) .
C2 N3 1.370(5) .
C2 C3 1.477(5) .
C3 C4 1.382(6) .
C3 C8 1.392(6) .
C4 C5 1.393(6) .
C4 H4 0.9500 .
C5 C6 1.371(8) .
C5 H5 0.9500 .
C6 C7 1.372(8) .
C6 H6 0.9500 .
C7 C8 1.401(6) .
C7 H7 0.9500 .
C8 H8 0.9500 .
N1 N2 1.344(4) .
N1 C9 1.487(5) .
C9 C15 1.528(5) .
C9 C10 1.536(5) .
C9 C14 1.546(5) .
C10 C11 1.544(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.528(6) .
C11 C16 1.530(6) .
C11 H11 1.0000 .
C12 C13 1.526(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C17 1.529(6) .
C13 C14 1.545(5) .
C13 H13 1.0000 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C18 1.555(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C18 1.526(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.500(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18 1.0000 .
N2 N3 1.318(5) .
N3 C19 1.460(5) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 N4 1.362(5) .
C20 C21 1.386(5) .
C21 N6 1.365(5) .
C21 C22 1.474(5) .
C22 C27 1.396(6) .
C22 C23 1.400(6) .
C23 C24 1.390(5) .
C23 H23 0.9500 .
C24 C25 1.383(7) .
C24 H24 0.9500 .
C25 C26 1.384(7) .
C25 H25 0.9500 .
C26 C27 1.396(6) .
C26 H26 0.9500 .
C27 H27 0.9500 .
N4 N5 1.342(5) .
N4 C28 1.495(5) .
C28 C33 1.516(6) .
C28 C34 1.529(5) .
C28 C29 1.536(6) .
C29 C30 1.529(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.504(7) .
C30 C35 1.540(6) .
C30 H30 1.0000 .
C31 C32 1.551(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C36 1.526(8) .
C32 C33 1.528(6) .
C32 H32 1.0000 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C37 1.537(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C37 1.533(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.530(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37 1.0000 .
N5 N6 1.302(5) .
N6 C38 1.465(6) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
Au2 C39 2.023(4) .
Au2 C58 2.029(4) .
C39 N10 1.374(5) .
C39 C40 1.388(5) .
C40 N12 1.355(5) .
C40 C41 1.475(5) .
C41 C42 1.396(6) .
C41 C46 1.401(6) .
C42 C43 1.389(6) .
C42 H42 0.9500 .
C43 C44 1.400(7) .
C43 H43 0.9500 .
C44 C45 1.384(6) .
C44 H44 0.9500 .
C45 C46 1.390(6) .
C45 H45 0.9500 .
C46 H46 0.9500 .
N7 N8 1.335(5) .
N7 C58 1.383(5) .
N7 C66 1.483(5) .
C47 N10 1.492(5) .
C47 C52 1.530(5) .
C47 C48 1.533(5) .
C47 C53 1.536(5) .
C48 C49 1.532(5) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.537(6) .
C49 C54 1.540(6) .
C49 H49 1.0000 .
C50 C51 1.527(6) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C55 1.530(6) .
C51 C52 1.540(5) .
C51 H51 1.0000 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C56 1.541(6) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C56 1.522(6) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.534(6) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56 1.0000 .
N8 N9 1.322(5) .
N9 C59 1.364(5) .
N9 C76 1.474(6) .
C57 N12 1.455(5) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C59 1.378(6) .
C59 C60 1.469(6) .
C60 C65 1.401(7) .
C60 C61 1.405(6) .
C61 C62 1.381(6) .
C61 H61 0.9500 .
C62 C63 1.367(7) .
C62 H62 0.9500 .
C63 C64 1.381(7) .
C63 H63 0.9500 .
C64 C65 1.385(7) .
C64 H64 0.9500 .
C65 H65 0.9500 .
N10 N11 1.331(4) .
C66 C72 1.523(5) .
C66 C71 1.533(5) .
C66 C67 1.538(5) .
C67 C68 1.531(6) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C73 1.530(6) .
C68 C69 1.535(6) .
C68 H68 1.0000 .
C69 C70 1.539(6) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C74 1.527(6) .
C70 C71 1.537(6) .
C70 H70 1.0000 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C75 1.552(6) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 C75 1.539(6) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.529(6) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 H75 1.0000 .
N11 N12 1.325(5) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
I1 Cl2 2.3173(18) .
I1 Cl1 2.3192(18) .
I2 Cl3 2.280(3) .
I2 Cl3 2.280(3) 2_756
O1 C77B 1.403(19) .
O1 C77B 1.404(19) 2_656
O1 C77A 1.47(3) .
O1 C77A 1.47(3) 2_656
C77A C78A 1.41(3) .
C77A H77A 0.9900 .
C77A H77B 0.9900 .
C78A H78A 0.9800 .
C78A H78B 0.9800 .
C78A H78C 0.9800 .
C77B C78B 1.53(4) .
C77B H77C 0.9900 .
C77B H77D 0.9900 .
C78B H78D 0.9800 .
C78B H78E 0.9800 .
C78B H78F 0.9800 .
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
N1 C1 C2 N3 -1.3(4) .
Au1 C1 C2 N3 175.5(3) .
N1 C1 C2 C3 177.9(4) .
Au1 C1 C2 C3 -5.4(6) .
N3 C2 C3 C4 -129.5(4) .
C1 C2 C3 C4 51.4(6) .
N3 C2 C3 C8 52.2(5) .
C1 C2 C3 C8 -126.8(5) .
C8 C3 C4 C5 -0.6(6) .
C2 C3 C4 C5 -178.8(4) .
C3 C4 C5 C6 0.8(7) .
C4 C5 C6 C7 -1.3(7) .
C5 C6 C7 C8 1.5(7) .
C4 C3 C8 C7 0.8(6) .
C2 C3 C8 C7 179.0(4) .
C6 C7 C8 C3 -1.2(7) .
C2 C1 N1 N2 1.9(4) .
Au1 C1 N1 N2 -174.7(3) .
C2 C1 N1 C9 -178.9(3) .
Au1 C1 N1 C9 4.5(6) .
N2 N1 C9 C15 -7.2(4) .
C1 N1 C9 C15 173.6(4) .
N2 N1 C9 C10 -127.6(3) .
C1 N1 C9 C10 53.2(5) .
N2 N1 C9 C14 112.8(4) .
C1 N1 C9 C14 -66.4(5) .
N1 C9 C10 C11 -179.0(3) .
C15 C9 C10 C11 60.3(4) .
C14 C9 C10 C11 -60.2(4) .
C9 C10 C11 C12 60.1(4) .
C9 C10 C11 C16 -60.0(4) .
C16 C11 C12 C13 58.8(4) .
C10 C11 C12 C13 -61.1(4) .
C11 C12 C13 C17 -59.0(4) .
C11 C12 C13 C14 61.4(4) .
C12 C13 C14 C9 -60.4(4) .
C17 C13 C14 C9 60.0(4) .
N1 C9 C14 C13 179.4(3) .
C15 C9 C14 C13 -60.2(4) .
C10 C9 C14 C13 60.4(4) .
N1 C9 C15 C18 179.1(3) .
C10 C9 C15 C18 -61.0(4) .
C14 C9 C15 C18 59.7(4) .
C12 C11 C16 C18 -58.6(4) .
C10 C11 C16 C18 61.3(4) .
C12 C13 C17 C18 59.3(4) .
C14 C13 C17 C18 -60.7(4) .
C13 C17 C18 C16 -59.8(4) .
C13 C17 C18 C15 60.4(4) .
C11 C16 C18 C17 59.7(4) .
C11 C16 C18 C15 -61.5(5) .
C9 C15 C18 C17 -60.2(4) .
C9 C15 C18 C16 61.2(5) .
C1 N1 N2 N3 -1.7(4) .
C9 N1 N2 N3 179.0(3) .
N1 N2 N3 C2 0.8(4) .
N1 N2 N3 C19 176.9(3) .
C1 C2 N3 N2 0.4(4) .
C3 C2 N3 N2 -178.9(3) .
C1 C2 N3 C19 -175.2(4) .
C3 C2 N3 C19 5.5(6) .
N4 C20 C21 N6 0.8(5) .
Au1 C20 C21 N6 -173.6(3) .
N4 C20 C21 C22 -177.2(4) .
Au1 C20 C21 C22 8.4(7) .
N6 C21 C22 C27 50.8(6) .
C20 C21 C22 C27 -131.5(5) .
N6 C21 C22 C23 -133.2(5) .
C20 C21 C22 C23 44.5(6) .
C27 C22 C23 C24 -0.1(6) .
C21 C22 C23 C24 -176.1(4) .
C22 C23 C24 C25 -0.6(6) .
C23 C24 C25 C26 0.3(6) .
C24 C25 C26 C27 0.6(7) .
C23 C22 C27 C26 0.9(6) .
C21 C22 C27 C26 176.8(4) .
C25 C26 C27 C22 -1.2(7) .
C21 C20 N4 N5 -0.8(5) .
Au1 C20 N4 N5 173.5(3) .
C21 C20 N4 C28 -179.6(4) .
Au1 C20 N4 C28 -5.3(6) .
N5 N4 C28 C33 -117.3(4) .
C20 N4 C28 C33 61.5(5) .
N5 N4 C28 C34 3.3(6) .
C20 N4 C28 C34 -177.9(4) .
N5 N4 C28 C29 123.4(4) .
C20 N4 C28 C29 -57.7(5) .
N4 C28 C29 C30 177.9(3) .
C33 C28 C29 C30 59.3(4) .
C34 C28 C29 C30 -61.0(5) .
C28 C29 C30 C31 -60.8(5) .
C28 C29 C30 C35 60.3(5) .
C29 C30 C31 C32 61.9(4) .
C35 C30 C31 C32 -58.6(5) .
C30 C31 C32 C36 58.1(5) .
C30 C31 C32 C33 -61.3(5) .
N4 C28 C33 C32 -178.4(4) .
C34 C28 C33 C32 60.5(5) .
C29 C28 C33 C32 -59.4(5) .
C36 C32 C33 C28 -60.2(5) .
C31 C32 C33 C28 59.8(5) .
N4 C28 C34 C37 -179.2(4) .
C33 C28 C34 C37 -59.4(5) .
C29 C28 C34 C37 60.7(5) .
C31 C30 C35 C37 60.6(5) .
C29 C30 C35 C37 -59.4(5) .
C33 C32 C36 C37 59.5(5) .
C31 C32 C36 C37 -59.3(5) .
C32 C36 C37 C35 61.2(5) .
C32 C36 C37 C34 -59.9(5) .
C30 C35 C37 C36 -61.1(5) .
C30 C35 C37 C34 60.1(6) .
C28 C34 C37 C36 59.5(5) .
C28 C34 C37 C35 -61.0(5) .
C20 N4 N5 N6 0.4(6) .
C28 N4 N5 N6 179.4(4) .
N4 N5 N6 C21 0.1(6) .
N4 N5 N6 C38 178.6(5) .
C20 C21 N6 N5 -0.6(6) .
C22 C21 N6 N5 177.5(4) .
C20 C21 N6 C38 -178.8(6) .
C22 C21 N6 C38 -0.7(9) .
N10 C39 C40 N12 -0.2(4) .
Au2 C39 C40 N12 178.6(3) .
N10 C39 C40 C41 -177.7(4) .
Au2 C39 C40 C41 1.1(6) .
N12 C40 C41 C42 60.4(5) .
C39 C40 C41 C42 -122.4(5) .
N12 C40 C41 C46 -121.0(4) .
C39 C40 C41 C46 56.3(6) .
C46 C41 C42 C43 0.6(6) .
C40 C41 C42 C43 179.2(4) .
C41 C42 C43 C44 -0.7(6) .
C42 C43 C44 C45 0.8(6) .
C43 C44 C45 C46 -0.7(6) .
C44 C45 C46 C41 0.6(6) .
C42 C41 C46 C45 -0.5(6) .
C40 C41 C46 C45 -179.1(4) .
N10 C47 C48 C49 -178.8(3) .
C52 C47 C48 C49 -59.5(4) .
C53 C47 C48 C49 61.4(4) .
C47 C48 C49 C50 58.7(4) .
C47 C48 C49 C54 -60.3(4) .
C48 C49 C50 C51 -59.8(4) .
C54 C49 C50 C51 60.3(4) .
C49 C50 C51 C55 -60.2(4) .
C49 C50 C51 C52 60.2(4) .
N10 C47 C52 C51 179.4(3) .
C48 C47 C52 C51 60.1(4) .
C53 C47 C52 C51 -60.7(4) .
C50 C51 C52 C47 -60.0(4) .
C55 C51 C52 C47 60.6(4) .
N10 C47 C53 C56 -179.8(3) .
C52 C47 C53 C56 61.0(4) .
C48 C47 C53 C56 -60.6(4) .
C48 C49 C54 C56 58.9(4) .
C50 C49 C54 C56 -61.2(4) .
C50 C51 C55 C56 59.5(4) .
C52 C51 C55 C56 -60.8(4) .
C49 C54 C56 C55 61.6(4) .
C49 C54 C56 C53 -58.6(5) .
C51 C55 C56 C54 -60.1(4) .
C51 C55 C56 C53 60.8(4) .
C47 C53 C56 C54 59.6(4) .
C47 C53 C56 C55 -60.7(4) .
C58 N7 N8 N9 0.6(5) .
C66 N7 N8 N9 178.9(3) .
N7 N8 N9 C59 0.3(5) .
N7 N8 N9 C76 -179.4(4) .
N8 N7 C58 C59 -1.2(4) .
C66 N7 C58 C59 -179.3(4) .
N8 N7 C58 Au2 174.0(3) .
C66 N7 C58 Au2 -4.1(6) .
N8 N9 C59 C58 -1.0(5) .
C76 N9 C59 C58 178.6(5) .
N8 N9 C59 C60 176.6(4) .
C76 N9 C59 C60 -3.8(8) .
N7 C58 C59 N9 1.3(4) .
Au2 C58 C59 N9 -174.0(3) .
N7 C58 C59 C60 -176.2(4) .
Au2 C58 C59 C60 8.5(6) .
N9 C59 C60 C65 54.6(6) .
C58 C59 C60 C65 -128.4(5) .
N9 C59 C60 C61 -128.3(5) .
C58 C59 C60 C61 48.8(6) .
C65 C60 C61 C62 -0.5(6) .
C59 C60 C61 C62 -177.7(4) .
C60 C61 C62 C63 0.7(7) .
C61 C62 C63 C64 -0.1(7) .
C62 C63 C64 C65 -0.7(7) .
C63 C64 C65 C60 0.9(7) .
C61 C60 C65 C64 -0.3(6) .
C59 C60 C65 C64 176.8(4) .
C40 C39 N10 N11 0.3(4) .
Au2 C39 N10 N11 -178.4(3) .
C40 C39 N10 C47 177.3(3) .
Au2 C39 N10 C47 -1.3(6) .
C52 C47 N10 N11 113.7(4) .
C48 C47 N10 N11 -125.7(3) .
C53 C47 N10 N11 -6.2(4) .
C52 C47 N10 C39 -63.3(5) .
C48 C47 N10 C39 57.3(5) .
C53 C47 N10 C39 176.9(3) .
N8 N7 C66 C72 -115.4(4) .
C58 N7 C66 C72 62.6(5) .
N8 N7 C66 C71 4.9(5) .
C58 N7 C66 C71 -177.1(4) .
N8 N7 C66 C67 124.2(4) .
C58 N7 C66 C67 -57.8(5) .
N7 C66 C67 C68 178.5(3) .
C72 C66 C67 C68 59.3(4) .
C71 C66 C67 C68 -61.4(4) .
C66 C67 C68 C73 -59.2(4) .
C66 C67 C68 C69 61.1(4) .
C73 C68 C69 C70 61.2(5) .
C67 C68 C69 C70 -59.5(5) .
C68 C69 C70 C74 -61.9(5) .
C68 C69 C70 C71 59.2(5) .
N7 C66 C71 C70 179.7(3) .
C72 C66 C71 C70 -60.6(4) .
C67 C66 C71 C70 60.7(4) .
C74 C70 C71 C66 60.3(4) .
C69 C70 C71 C66 -60.1(4) .
N7 C66 C72 C75 -179.0(3) .
C71 C66 C72 C75 60.4(4) .
C67 C66 C72 C75 -59.9(4) .
C67 C68 C73 C75 60.8(4) .
C69 C68 C73 C75 -59.8(4) .
C71 C70 C74 C75 -60.1(4) .
C69 C70 C74 C75 61.2(4) .
C70 C74 C75 C73 -60.1(5) .
C70 C74 C75 C72 59.7(4) .
C68 C73 C75 C74 59.5(4) .
C68 C73 C75 C72 -60.9(4) .
C66 C72 C75 C74 -60.2(4) .
C66 C72 C75 C73 60.4(4) .
C39 N10 N11 N12 -0.2(4) .
C47 N10 N11 N12 -177.6(3) .
N10 N11 N12 C40 0.1(4) .
N10 N11 N12 C57 177.5(3) .
C39 C40 N12 N11 0.0(4) .
C41 C40 N12 N11 177.8(3) .
C39 C40 N12 C57 -176.9(4) .
C41 C40 N12 C57 0.8(6) .
C77B O1 C77A C78A 82(3) .
C77B O1 C77A C78A 154(3) 2_656
C77A O1 C77A C78A 130(2) 2_656
C77B O1 C77B C78B -138(4) 2_656
C77A O1 C77B C78B -18(3) .
C77A O1 C77B C78B -166(4) 2_656
