#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180198 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/94/7109413.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_7109413
loop_
_publ_author_name
'James E. Heckler'
'Nihal Deligonul'
'Arnold L. Rheingold'
'Thomas G. Gray'
_publ_section_title
;
 Gold(I) triazolyls: organometallic synthesis in air and aqueous media
;
_journal_name_full               Chem.Commun.
_journal_page_first              5990
_journal_paper_doi               10.1039/c3cc43016b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C53 H63 Au N5 O3'
_chemical_formula_sum            'C53 H63 Au N5 O3'
_chemical_formula_weight         1015.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 116.0590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.156(2)
_cell_length_b                   14.8551(16)
_cell_length_c                   20.079(2)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      2.26
_cell_volume                     4865.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      160(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'AXScale in APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61121
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.070
_exptl_absorpt_correction_T_max  0.8567
_exptl_absorpt_correction_T_min  0.4225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'AXScale in APEX 2 (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         12140
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                9142
_reflns_number_total             12140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43016b.txt
_cod_data_source_block           nd072012_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C48 C 0.6921(3) 0.1947(4) 0.8346(3) 0.1244(13) Uani 1 1 d GU
H48 H 0.7059 0.1930 0.7942 0.149 Uiso 1 1 calc R
C49 C 0.6611(3) 0.2733(3) 0.8502(3) 0.1244(13) Uani 1 1 d GU
H49 H 0.6538 0.3253 0.8203 0.149 Uiso 1 1 calc R
C50 C 0.6408(3) 0.2758(3) 0.9093(3) 0.1244(13) Uani 1 1 d GU
H50 H 0.6197 0.3296 0.9200 0.149 Uiso 1 1 calc R
C51 C 0.6516(3) 0.1998(4) 0.9529(3) 0.1244(13) Uani 1 1 d GU
H51 H 0.6377 0.2015 0.9934 0.149 Uiso 1 1 calc R
C52 C 0.6825(3) 0.1211(3) 0.9374(3) 0.1244(13) Uani 1 1 d GU
H52 H 0.6899 0.0692 0.9672 0.149 Uiso 1 1 calc R
C53 C 0.7028(3) 0.1186(3) 0.8782(3) 0.1244(13) Uani 1 1 d GU
H53 H 0.7240 0.0649 0.8676 0.149 Uiso 1 1 calc R
Au1 Au 0.196781(8) 0.297143(8) 0.187181(7) 0.02512(5) Uani 1 1 d .
C1 C 0.1861(2) 0.2259(2) 0.09756(19) 0.0252(7) Uani 1 1 d .
C2 C 0.1359(2) 0.1366(2) -0.00397(18) 0.0284(8) Uani 1 1 d .
H2 H 0.0999 0.0983 -0.0423 0.034 Uiso 1 1 calc R
C3 C 0.2114(2) 0.1632(2) 0.00744(19) 0.0310(8) Uani 1 1 d .
H3 H 0.2387 0.1478 -0.0219 0.037 Uiso 1 1 calc R
C4 C 0.0483(2) 0.1613(2) 0.06209(17) 0.0243(7) Uani 1 1 d .
C5 C 0.0501(2) 0.0924(2) 0.10945(19) 0.0307(8) Uani 1 1 d .
C6 C -0.0220(2) 0.0772(3) 0.1169(2) 0.0369(9) Uani 1 1 d .
H6 H -0.0233 0.0305 0.1488 0.044 Uiso 1 1 calc R
C7 C -0.0912(2) 0.1285(3) 0.0791(2) 0.0398(9) Uani 1 1 d .
H7 H -0.1396 0.1164 0.0846 0.048 Uiso 1 1 calc R
C8 C -0.0907(2) 0.1977(2) 0.0330(2) 0.0371(9) Uani 1 1 d .
H8 H -0.1387 0.2331 0.0080 0.045 Uiso 1 1 calc R
C9 C -0.0208(2) 0.2162(2) 0.02288(19) 0.0291(8) Uani 1 1 d .
C10 C 0.1244(2) 0.0347(2) 0.1517(2) 0.0368(9) Uani 1 1 d .
H10 H 0.1654 0.0483 0.1323 0.044 Uiso 1 1 calc R
C11 C 0.1643(3) 0.0561(3) 0.2343(2) 0.0511(11) Uani 1 1 d .
H11A H 0.1825 0.1190 0.2419 0.077 Uiso 1 1 calc R
H11B H 0.2115 0.0164 0.2599 0.077 Uiso 1 1 calc R
H11C H 0.1244 0.0466 0.2544 0.077 Uiso 1 1 calc R
C12 C 0.1044(3) -0.0660(3) 0.1397(3) 0.0538(12) Uani 1 1 d .
H12A H 0.0614 -0.0806 0.1550 0.081 Uiso 1 1 calc R
H12B H 0.1537 -0.1011 0.1693 0.081 Uiso 1 1 calc R
H12C H 0.0852 -0.0807 0.0871 0.081 Uiso 1 1 calc R
C13 C -0.0190(2) 0.2927(2) -0.0263(2) 0.0359(9) Uani 1 1 d .
H13 H 0.0190 0.2750 -0.0481 0.043 Uiso 1 1 calc R
C14 C -0.1029(3) 0.3124(3) -0.0905(2) 0.0482(11) Uani 1 1 d .
H14A H -0.1248 0.2573 -0.1192 0.072 Uiso 1 1 calc R
H14B H -0.0971 0.3587 -0.1226 0.072 Uiso 1 1 calc R
H14C H -0.1404 0.3337 -0.0708 0.072 Uiso 1 1 calc R
C15 C 0.0143(3) 0.3782(3) 0.0179(2) 0.0514(11) Uani 1 1 d .
H15A H -0.0238 0.3995 0.0371 0.077 Uiso 1 1 calc R
H15B H 0.0203 0.4245 -0.0141 0.077 Uiso 1 1 calc R
H15C H 0.0678 0.3660 0.0594 0.077 Uiso 1 1 calc R
C16 C 0.3204(2) 0.2625(3) 0.1015(2) 0.0314(8) Uani 1 1 d .
C17 C 0.3223(2) 0.3520(3) 0.0801(2) 0.0390(9) Uani 1 1 d .
C18 C 0.3977(3) 0.3953(3) 0.1131(3) 0.0543(11) Uani 1 1 d .
H18 H 0.4020 0.4561 0.1004 0.065 Uiso 1 1 calc R
C19 C 0.4667(3) 0.3515(4) 0.1639(3) 0.0593(13) Uani 1 1 d .
H19 H 0.5173 0.3829 0.1864 0.071 Uiso 1 1 calc R
C20 C 0.4628(3) 0.2630(3) 0.1822(2) 0.0538(12) Uani 1 1 d .
H20 H 0.5110 0.2339 0.2170 0.065 Uiso 1 1 calc R
C21 C 0.3890(2) 0.2154(3) 0.1504(2) 0.0393(9) Uani 1 1 d .
C22 C 0.3846(3) 0.1175(3) 0.1693(2) 0.0461(10) Uani 1 1 d .
H22 H 0.3320 0.0920 0.1312 0.055 Uiso 1 1 calc R
C23 C 0.3839(4) 0.1101(4) 0.2449(3) 0.0898(19) Uani 1 1 d .
H23A H 0.4354 0.1342 0.2832 0.135 Uiso 1 1 calc R
H23B H 0.3783 0.0468 0.2555 0.135 Uiso 1 1 calc R
H23C H 0.3377 0.1447 0.2444 0.135 Uiso 1 1 calc R
C24 C 0.4544(3) 0.0618(3) 0.1692(3) 0.0777(16) Uani 1 1 d .
H24A H 0.4570 0.0697 0.1218 0.117 Uiso 1 1 calc R
H24B H 0.4453 -0.0018 0.1759 0.117 Uiso 1 1 calc R
H24C H 0.5062 0.0816 0.2097 0.117 Uiso 1 1 calc R
C25 C 0.2484(2) 0.3996(3) 0.0230(3) 0.0486(11) Uani 1 1 d .
H25 H 0.2004 0.3582 0.0083 0.058 Uiso 1 1 calc R
C26 C 0.2289(3) 0.4851(3) 0.0537(4) 0.0888(19) Uani 1 1 d .
H26A H 0.2185 0.4702 0.0963 0.133 Uiso 1 1 calc R
H26B H 0.1801 0.5137 0.0152 0.133 Uiso 1 1 calc R
H26C H 0.2754 0.5267 0.0692 0.133 Uiso 1 1 calc R
C27 C 0.2610(3) 0.4190(4) -0.0463(3) 0.0763(17) Uani 1 1 d .
H27A H 0.3104 0.4558 -0.0326 0.114 Uiso 1 1 calc R
H27B H 0.2133 0.4515 -0.0826 0.114 Uiso 1 1 calc R
H27C H 0.2675 0.3621 -0.0678 0.114 Uiso 1 1 calc R
C28 C 0.2069(2) 0.3703(2) 0.27569(19) 0.0283(8) Uani 1 1 d .
C29 C 0.2725(2) 0.4004(2) 0.33994(18) 0.0286(7) Uani 1 1 d .
C30 C 0.3624(2) 0.3797(3) 0.3669(2) 0.0388(9) Uani 1 1 d .
C31 C 0.4154(3) 0.4368(4) 0.4334(3) 0.0753(16) Uani 1 1 d .
H31A H 0.4086 0.5005 0.4191 0.113 Uiso 1 1 calc R
H31B H 0.4730 0.4196 0.4508 0.113 Uiso 1 1 calc R
H31C H 0.3988 0.4273 0.4732 0.113 Uiso 1 1 calc R
C32 C 0.3782(3) 0.2818(3) 0.3889(4) 0.086(2) Uani 1 1 d .
H32A H 0.3673 0.2708 0.4318 0.129 Uiso 1 1 calc R
H32B H 0.4355 0.2672 0.4017 0.129 Uiso 1 1 calc R
H32C H 0.3420 0.2440 0.3474 0.129 Uiso 1 1 calc R
C33 C 0.3888(3) 0.3973(4) 0.3059(3) 0.0840(19) Uani 1 1 d .
H33A H 0.3574 0.3586 0.2632 0.126 Uiso 1 1 calc R
H33B H 0.4474 0.3842 0.3244 0.126 Uiso 1 1 calc R
H33C H 0.3787 0.4606 0.2906 0.126 Uiso 1 1 calc R
C34 C 0.0552(2) 0.3942(2) 0.23551(19) 0.0317(8) Uani 1 1 d .
H34A H 0.0469 0.3934 0.1834 0.038 Uiso 1 1 calc R
H34B H 0.0255 0.4470 0.2416 0.038 Uiso 1 1 calc R
C35 C 0.0178(2) 0.3098(2) 0.24986(19) 0.0296(8) Uani 1 1 d .
C43 C 0.0641(2) 0.2445(3) 0.2963(2) 0.0350(8) Uani 1 1 d .
H43 H 0.1218 0.2527 0.3219 0.042 Uiso 1 1 calc R
C42 C 0.0289(3) 0.1630(3) 0.3084(2) 0.0398(9) Uani 1 1 d .
O1 O -0.05522(16) 0.15342(17) 0.26990(14) 0.0404(6) Uani 1 1 d .
C41 C -0.1034(2) 0.2213(2) 0.2255(2) 0.0343(9) Uani 1 1 d .
C36 C -0.0701(2) 0.2994(2) 0.21194(19) 0.0292(7) Uani 1 1 d .
C37 C -0.1257(2) 0.3625(3) 0.1639(2) 0.0372(9) Uani 1 1 d .
H37 H -0.1057 0.4163 0.1521 0.045 Uiso 1 1 calc R
C38 C -0.2081(3) 0.3476(3) 0.1341(2) 0.0490(11) Uani 1 1 d .
H38 H -0.2447 0.3910 0.1015 0.059 Uiso 1 1 calc R
C39 C -0.2394(3) 0.2689(3) 0.1509(3) 0.0510(11) Uani 1 1 d .
N4 N 0.1638(2) 0.4533(2) 0.34692(16) 0.0349(7) Uani 1 1 d .
N1 N 0.24169(17) 0.21729(18) 0.07010(16) 0.0266(6) Uani 1 1 d .
N2 N 0.12119(17) 0.17643(17) 0.05149(15) 0.0236(6) Uani 1 1 d .
N3 N 0.2447(2) 0.4505(2) 0.38140(16) 0.0357(7) Uani 1 1 d .
N5 N 0.14174(17) 0.40542(18) 0.28322(15) 0.0283(6) Uani 1 1 d .
O3 O -0.32277(19) 0.2626(2) 0.1203(2) 0.0711(10) Uani 1 1 d .
C40 C -0.1873(3) 0.2042(3) 0.1953(2) 0.0449(10) Uani 1 1 d .
H40 H -0.2077 0.1495 0.2052 0.054 Uiso 1 1 calc R
O2 O 0.06477(18) 0.1007(2) 0.34785(17) 0.0581(8) Uani 1 1 d .
C44 C -0.3567(4) 0.1805(4) 0.1324(4) 0.097(2) Uani 1 1 d .
H44A H -0.3422 0.1306 0.1085 0.146 Uiso 1 1 calc R
H44B H -0.4165 0.1859 0.1112 0.146 Uiso 1 1 calc R
H44C H -0.3345 0.1690 0.1857 0.146 Uiso 1 1 calc R
C46 C 0.5635(3) 0.4688(4) 0.0641(3) 0.0646(14) Uani 1 1 d .
H46 H 0.6072 0.4472 0.1084 0.078 Uiso 1 1 calc R
C45 C 0.5229(4) 0.4123(4) 0.0060(3) 0.0712(15) Uani 1 1 d .
H45 H 0.5387 0.3508 0.0098 0.085 Uiso 1 1 calc R
C47 C 0.5404(4) 0.5572(4) 0.0578(3) 0.0699(15) Uani 1 1 d .
H47 H 0.5684 0.5975 0.0977 0.084 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C49 C48 C53 120.0 . .
C49 C48 H48 120.0 . .
C53 C48 H48 120.0 . .
C48 C49 C50 120.0 . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C51 C50 C49 120.0 . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C50 C51 C52 120.0 . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C52 C53 C48 120.0 . .
C52 C53 H53 120.0 . .
C48 C53 H53 120.0 . .
C28 Au1 C1 179.04(13) . .
N2 C1 N1 104.6(3) . .
N2 C1 Au1 127.5(2) . .
N1 C1 Au1 127.9(2) . .
C3 C2 N2 106.2(3) . .
C3 C2 H2 126.9 . .
N2 C2 H2 126.9 . .
C2 C3 N1 107.1(3) . .
C2 C3 H3 126.5 . .
N1 C3 H3 126.5 . .
C5 C4 C9 123.8(3) . .
C5 C4 N2 117.9(3) . .
C9 C4 N2 118.3(3) . .
C4 C5 C6 116.8(3) . .
C4 C5 C10 123.5(3) . .
C6 C5 C10 119.7(3) . .
C7 C6 C5 121.3(3) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 120.6(3) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C7 C8 C9 121.0(4) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C4 116.5(3) . .
C8 C9 C13 121.6(3) . .
C4 C9 C13 121.9(3) . .
C5 C10 C11 112.0(3) . .
C5 C10 C12 112.1(3) . .
C11 C10 C12 109.9(3) . .
C5 C10 H10 107.6 . .
C11 C10 H10 107.6 . .
C12 C10 H10 107.6 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C15 C13 C9 111.3(3) . .
C15 C13 C14 109.0(3) . .
C9 C13 C14 113.1(3) . .
C15 C13 H13 107.7 . .
C9 C13 H13 107.7 . .
C14 C13 H13 107.7 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 124.0(3) . .
C21 C16 N1 118.7(3) . .
C17 C16 N1 117.3(3) . .
C18 C17 C16 116.4(4) . .
C18 C17 C25 120.5(4) . .
C16 C17 C25 123.1(3) . .
C19 C18 C17 121.1(4) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C20 C19 C18 120.8(4) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C19 C20 C21 120.8(4) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C16 C21 C20 116.7(4) . .
C16 C21 C22 122.1(4) . .
C20 C21 C22 121.1(4) . .
C21 C22 C24 112.8(4) . .
C21 C22 C23 110.1(4) . .
C24 C22 C23 109.6(4) . .
C21 C22 H22 108.1 . .
C24 C22 H22 108.1 . .
C23 C22 H22 108.1 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C17 C25 C26 111.9(4) . .
C17 C25 C27 110.0(3) . .
C26 C25 C27 111.4(4) . .
C17 C25 H25 107.8 . .
C26 C25 H25 107.8 . .
C27 C25 H25 107.8 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N5 C28 C29 101.9(3) . .
N5 C28 Au1 123.8(2) . .
C29 C28 Au1 134.4(3) . .
N3 C29 C28 110.2(3) . .
N3 C29 C30 121.5(3) . .
C28 C29 C30 128.2(3) . .
C29 C30 C32 109.7(3) . .
C29 C30 C31 111.8(3) . .
C32 C30 C31 108.4(4) . .
C29 C30 C33 110.5(3) . .
C32 C30 C33 108.3(4) . .
C31 C30 C33 108.1(4) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N5 C34 C35 114.7(3) . .
N5 C34 H34A 108.6 . .
C35 C34 H34A 108.6 . .
N5 C34 H34B 108.6 . .
C35 C34 H34B 108.6 . .
H34A C34 H34B 107.6 . .
C43 C35 C36 119.7(3) . .
C43 C35 C34 122.0(3) . .
C36 C35 C34 118.2(3) . .
C35 C43 C42 122.2(4) . .
C35 C43 H43 118.9 . .
C42 C43 H43 118.9 . .
O2 C42 O1 115.7(4) . .
O2 C42 C43 127.2(4) . .
O1 C42 C43 117.1(3) . .
C41 O1 C42 121.2(3) . .
O1 C41 C36 122.1(3) . .
O1 C41 C40 114.2(3) . .
C36 C41 C40 123.6(4) . .
C41 C36 C37 116.6(3) . .
C41 C36 C35 117.5(3) . .
C37 C36 C35 125.9(3) . .
C38 C37 C36 120.9(4) . .
C38 C37 H37 119.6 . .
C36 C37 H37 119.6 . .
C37 C38 C39 120.7(4) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
O3 C39 C40 123.9(4) . .
O3 C39 C38 115.8(4) . .
C40 C39 C38 120.3(4) . .
N3 N4 N5 106.0(3) . .
C1 N1 C3 110.8(3) . .
C1 N1 C16 123.3(3) . .
C3 N1 C16 125.9(3) . .
C1 N2 C2 111.4(3) . .
C1 N2 C4 124.2(3) . .
C2 N2 C4 124.3(3) . .
N4 N3 C29 108.7(3) . .
C28 N5 N4 113.2(3) . .
C28 N5 C34 128.8(3) . .
N4 N5 C34 117.9(3) . .
C39 O3 C44 117.2(4) . .
C39 C40 C41 117.8(4) . .
C39 C40 H40 121.1 . .
C41 C40 H40 121.1 . .
O3 C44 H44A 109.5 . .
O3 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O3 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C45 C46 C47 118.9(5) . .
C45 C46 H46 120.5 . .
C47 C46 H46 120.5 . .
C46 C45 C47 120.9(5) . 3_665
C46 C45 H45 119.6 . .
C47 C45 H45 119.6 3_665 .
C46 C47 C45 120.2(5) . 3_665
C46 C47 H47 119.9 . .
C45 C47 H47 119.9 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C48 C49 1.3900 .
C48 C53 1.3900 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C49 H49 0.9500 .
C50 C51 1.3900 .
C50 H50 0.9500 .
C51 C52 1.3900 .
C51 H51 0.9500 .
C52 C53 1.3900 .
C52 H52 0.9500 .
C53 H53 0.9500 .
Au1 C28 2.021(3) .
Au1 C1 2.022(3) .
C1 N2 1.351(4) .
C1 N1 1.353(4) .
C2 C3 1.345(5) .
C2 N2 1.387(4) .
C2 H2 0.9500 .
C3 N1 1.387(4) .
C3 H3 0.9500 .
C4 C5 1.387(4) .
C4 C9 1.411(5) .
C4 N2 1.448(4) .
C5 C6 1.400(5) .
C5 C10 1.506(5) .
C6 C7 1.378(5) .
C6 H6 0.9500 .
C7 C8 1.384(5) .
C7 H7 0.9500 .
C8 C9 1.399(5) .
C8 H8 0.9500 .
C9 C13 1.516(5) .
C10 C11 1.525(5) .
C10 C12 1.533(5) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C15 1.516(5) .
C13 C14 1.531(6) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.389(5) .
C16 C17 1.402(5) .
C16 N1 1.449(4) .
C17 C18 1.390(5) .
C17 C25 1.504(5) .
C18 C19 1.382(6) .
C18 H18 0.9500 .
C19 C20 1.374(7) .
C19 H19 0.9500 .
C20 C21 1.398(6) .
C20 H20 0.9500 .
C21 C22 1.514(5) .
C22 C24 1.515(6) .
C22 C23 1.526(6) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.520(6) .
C25 C27 1.534(6) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 N5 1.361(4) .
C28 C29 1.390(5) .
C29 N3 1.368(4) .
C29 C30 1.509(5) .
C30 C32 1.510(6) .
C30 C31 1.516(5) .
C30 C33 1.522(6) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 N5 1.446(4) .
C34 C35 1.514(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C43 1.353(5) .
C35 C36 1.443(5) .
C43 C42 1.438(5) .
C43 H43 0.9500 .
C42 O2 1.206(4) .
C42 O1 1.384(5) .
O1 C41 1.376(4) .
C41 C36 1.388(5) .
C41 C40 1.394(5) .
C36 C37 1.405(5) .
C37 C38 1.363(5) .
C37 H37 0.9500 .
C38 C39 1.405(6) .
C38 H38 0.9500 .
C39 O3 1.364(5) .
C39 C40 1.368(6) .
N4 N3 1.320(4) .
N4 N5 1.361(4) .
O3 C44 1.434(6) .
C40 H40 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C46 C45 1.362(7) .
C46 C47 1.366(7) .
C46 H46 0.9500 .
C45 C47 1.369(7) 3_665
C45 H45 0.9500 .
C47 C45 1.369(7) 3_665
C47 H47 0.9500 .
