#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051723.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_7051723
loop_
_publ_author_name
'Gabrielli, William F.'
'Nogai, Stefan D.'
'McKenzie, Jean M.'
'Cronje, Stephanie'
'Raubenheimer, Helgard G.'
_publ_section_title
;
 Tetrazolyl and tetrazolylidene complexes of gold: a synthetic and
 structural study
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2208
_journal_paper_doi               10.1039/b907022b
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C36 H63 Au2 N11 O'
_chemical_formula_sum            'C36 H63 Au2 N11 O'
_chemical_formula_weight         1059.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.641(4)
_cell_angle_beta                 98.979(4)
_cell_angle_gamma                110.714(4)
_cell_formula_units_Z            2
_cell_length_a                   10.569(3)
_cell_length_b                   12.484(3)
_cell_length_c                   16.827(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2022.7(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
X-Seed (Barbour, 2001; Atwood and Barbour, 2003)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19845
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    7.287
_exptl_absorpt_correction_T_max  0.5294
_exptl_absorpt_correction_T_min  0.3235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.108
_refine_diff_density_min         -2.521
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0582P)²+0.2758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                5387
_reflns_number_total             7361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907022b.txt
_cod_data_source_block           compound_9.10
_cod_original_cell_volume        2022.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.59133(5) 0.40229(3) 0.36592(2) 0.02795(14) Uani 1 1 d . . .
Au2 Au 0.78808(5) 0.38024(3) 0.23688(3) 0.03107(15) Uani 1 1 d . . .
O1 O 0.4889(8) 0.5907(6) 0.3260(4) 0.0364(19) Uani 1 1 d . . .
N3 N 0.4523(10) 0.4575(8) 0.2203(5) 0.036(2) Uani 1 1 d . . .
C1 C 0.5036(12) 0.4926(9) 0.2991(7) 0.032(3) Uani 1 1 d . B .
C2 C 0.5391(16) 0.6339(11) 0.4136(7) 0.052(4) Uani 1 1 d . . .
H2A H 0.6311 0.6300 0.4310 0.062 Uiso 1 1 calc R . .
H2B H 0.4749 0.5848 0.4443 0.062 Uiso 1 1 calc R . .
C3 C 0.549(2) 0.7550(13) 0.4313(9) 0.082(6) Uani 1 1 d . . .
H3A H 0.6048 0.8016 0.3965 0.123 Uiso 1 1 calc R . .
H3B H 0.5926 0.7868 0.4887 0.123 Uiso 1 1 calc R . .
H3C H 0.4562 0.7571 0.4204 0.123 Uiso 1 1 calc R . .
C4 C 0.9562(11) 0.4960(9) 0.3219(7) 0.028(3) Uani 1 1 d . C .
N4 N 0.9754(9) 0.6087(7) 0.3324(5) 0.028(2) Uani 1 1 d . . .
N5 N 1.0454(10) 0.4643(8) 0.3678(6) 0.038(2) Uani 1 1 d . . .
C11 C 0.6694(12) 0.3092(9) 0.4355(6) 0.030(3) Uani 1 1 d . . .
N12 N 0.6363(10) 0.1914(7) 0.4187(5) 0.037(2) Uani 1 1 d . . .
N13 N 0.7062(12) 0.1569(8) 0.4788(7) 0.051(3) Uani 1 1 d . . .
N14 N 0.7786(11) 0.2471(8) 0.5314(6) 0.046(3) Uani 1 1 d . . .
N15 N 0.7592(10) 0.3446(8) 0.5066(6) 0.037(2) Uani 1 1 d . . .
C12 C 0.5387(12) 0.1061(9) 0.3493(6) 0.034(3) Uani 1 1 d . . .
H12 H 0.4937 0.1482 0.3143 0.040 Uiso 1 1 calc R . .
C13 C 0.4264(12) 0.0138(11) 0.3778(7) 0.045(3) Uani 1 1 d . . .
H13A H 0.3763 0.0508 0.4089 0.054 Uiso 1 1 calc R . .
H13B H 0.4685 -0.0272 0.4146 0.054 Uiso 1 1 calc R . .
C14 C 0.3239(13) -0.0744(11) 0.3046(8) 0.054(4) Uani 1 1 d . . .
H14A H 0.2552 -0.1369 0.3248 0.065 Uiso 1 1 calc R . .
H14B H 0.2737 -0.0350 0.2715 0.065 Uiso 1 1 calc R . .
C15 C 0.3955(14) -0.1258(9) 0.2527(7) 0.048(4) Uani 1 1 d . . .
H15A H 0.3274 -0.1778 0.2045 0.057 Uiso 1 1 calc R . .
H15B H 0.4358 -0.1734 0.2839 0.057 Uiso 1 1 calc R . .
C16 C 0.5105(13) -0.0330(10) 0.2239(7) 0.043(3) Uani 1 1 d . . .
H16A H 0.5596 -0.0705 0.1923 0.052 Uiso 1 1 calc R . .
H16B H 0.4698 0.0097 0.1879 0.052 Uiso 1 1 calc R . .
C17 C 0.6123(12) 0.0517(9) 0.2976(7) 0.036(3) Uani 1 1 d . . .
H17A H 0.6588 0.0100 0.3309 0.043 Uiso 1 1 calc R . .
H17B H 0.6840 0.1135 0.2786 0.043 Uiso 1 1 calc R . .
C21 C 0.6218(12) 0.2716(9) 0.1527(7) 0.032(3) Uani 1 1 d . A .
N22 N 0.6174(10) 0.1917(8) 0.0897(6) 0.044(3) Uani 1 1 d . . .
N23 N 0.4863(11) 0.1397(8) 0.0452(6) 0.042(3) Uani 1 1 d . A .
N24 N 0.4120(11) 0.1830(8) 0.0817(6) 0.045(3) Uani 1 1 d . . .
N25 N 0.4922(11) 0.2639(8) 0.1475(6) 0.043(3) Uani 1 1 d . A .
C41 C 0.8887(12) 0.6598(9) 0.2869(7) 0.031(3) Uani 1 1 d . . .
H41 H 0.7904 0.6043 0.2768 0.037 Uiso 1 1 calc R . .
C42 C 0.9006(14) 0.7718(10) 0.3375(8) 0.048(3) Uani 1 1 d . . .
H42A H 0.8691 0.7548 0.3890 0.058 Uiso 1 1 calc R . .
H42B H 0.9986 0.8255 0.3518 0.058 Uiso 1 1 calc R . .
C43 C 0.8148(15) 0.8297(12) 0.2918(10) 0.066(5) Uani 1 1 d . . .
H43A H 0.7160 0.7784 0.2819 0.079 Uiso 1 1 calc R . .
H43B H 0.8268 0.9031 0.3262 0.079 Uiso 1 1 calc R . .
C44 C 0.8526(16) 0.8557(12) 0.2120(9) 0.063(4) Uani 1 1 d . . .
H44A H 0.9484 0.9133 0.2212 0.076 Uiso 1 1 calc R . .
H44B H 0.7899 0.8887 0.1829 0.076 Uiso 1 1 calc R . .
C45 C 0.8400(12) 0.7393(11) 0.1594(8) 0.043(3) Uani 1 1 d . . .
H45A H 0.7421 0.6852 0.1460 0.052 Uiso 1 1 calc R . .
H45B H 0.8698 0.7561 0.1076 0.052 Uiso 1 1 calc R . .
C46 C 0.9273(12) 0.6821(10) 0.2044(7) 0.038(3) Uani 1 1 d . . .
H46A H 1.0262 0.7328 0.2131 0.046 Uiso 1 1 calc R . .
H46B H 0.9135 0.6075 0.1710 0.046 Uiso 1 1 calc R . .
C22A C 0.736(2) 0.195(2) 0.0587(11) 0.034(5) Uani 0.562(16) 1 d PDU A 1
H22A H 0.8088 0.2745 0.0753 0.041 Uiso 0.562(16) 1 calc PR A 1
C23A C 0.711(3) 0.161(3) -0.0310(11) 0.040(6) Uani 0.562(16) 1 d PDU A 1
H23A H 0.6772 0.2154 -0.0580 0.048 Uiso 0.562(16) 1 calc PR A 1
H23B H 0.6381 0.0821 -0.0475 0.048 Uiso 0.562(16) 1 calc PR A 1
C24A C 0.841(2) 0.161(2) -0.0599(12) 0.045(6) Uani 0.562(16) 1 d PDU A 1
H24A H 0.8180 0.1320 -0.1193 0.054 Uiso 0.562(16) 1 calc PR A 1
H24B H 0.9102 0.2416 -0.0501 0.054 Uiso 0.562(16) 1 calc PR A 1
C25A C 0.902(3) 0.086(2) -0.0156(12) 0.046(6) Uani 0.562(16) 1 d PDU A 1
H25A H 0.8412 0.0035 -0.0352 0.055 Uiso 0.562(16) 1 calc PR A 1
H25B H 0.9932 0.0976 -0.0288 0.055 Uiso 0.562(16) 1 calc PR A 1
C26A C 0.918(3) 0.112(3) 0.0753(13) 0.040(5) Uani 0.562(16) 1 d PDU A 1
H26A H 0.9929 0.1888 0.0965 0.049 Uiso 0.562(16) 1 calc PR A 1
H26B H 0.9458 0.0530 0.1005 0.049 Uiso 0.562(16) 1 calc PR A 1
C27A C 0.785(2) 0.1119(18) 0.0999(14) 0.035(5) Uani 0.562(16) 1 d PDU A 1
H27A H 0.7127 0.0328 0.0845 0.042 Uiso 0.562(16) 1 calc PR A 1
H27B H 0.8016 0.1345 0.1598 0.042 Uiso 0.562(16) 1 calc PR A 1
C22B C 0.727(3) 0.136(3) 0.0692(14) 0.034(5) Uani 0.438(16) 1 d PDU A 2
H22B H 0.6746 0.0500 0.0563 0.040 Uiso 0.438(16) 1 calc PR A 2
C23B C 0.767(3) 0.171(4) -0.0074(16) 0.044(7) Uani 0.438(16) 1 d PDU A 2
H23C H 0.8150 0.2566 0.0013 0.053 Uiso 0.438(16) 1 calc PR A 2
H23D H 0.6829 0.1496 -0.0503 0.053 Uiso 0.438(16) 1 calc PR A 2
C24B C 0.862(3) 0.114(3) -0.0369(15) 0.040(6) Uani 0.438(16) 1 d PDU A 2
H24C H 0.8129 0.0290 -0.0506 0.048 Uiso 0.438(16) 1 calc PR A 2
H24D H 0.8907 0.1434 -0.0865 0.048 Uiso 0.438(16) 1 calc PR A 2
C25B C 0.988(2) 0.143(2) 0.0297(13) 0.036(6) Uani 0.438(16) 1 d PDU A 2
H25C H 1.0396 0.2282 0.0413 0.043 Uiso 0.438(16) 1 calc PR A 2
H25D H 1.0499 0.1064 0.0110 0.043 Uiso 0.438(16) 1 calc PR A 2
C26B C 0.949(3) 0.101(4) 0.1068(16) 0.037(6) Uani 0.438(16) 1 d PDU A 2
H26C H 1.0330 0.1250 0.1504 0.045 Uiso 0.438(16) 1 calc PR A 2
H26D H 0.9051 0.0156 0.0970 0.045 Uiso 0.438(16) 1 calc PR A 2
C27B C 0.849(3) 0.154(3) 0.1333(14) 0.042(6) Uani 0.438(16) 1 d PDU A 2
H27C H 0.8161 0.1203 0.1806 0.051 Uiso 0.438(16) 1 calc PR A 2
H27D H 0.8991 0.2387 0.1516 0.051 Uiso 0.438(16) 1 calc PR A 2
C31A C 0.3796(12) 0.5126(12) 0.1661(7) 0.049(3) Uani 0.734(11) 1 d PDU B 1
H31A H 0.4278 0.5983 0.1841 0.059 Uiso 0.734(11) 1 calc PR B 1
C32A C 0.3982(17) 0.4866(16) 0.0796(9) 0.047(5) Uani 0.734(11) 1 d PDU B 1
H32A H 0.4979 0.5175 0.0784 0.056 Uiso 0.734(11) 1 calc PR B 1
H32B H 0.3618 0.4015 0.0616 0.056 Uiso 0.734(11) 1 calc PR B 1
C33A C 0.3238(17) 0.5404(15) 0.0214(10) 0.043(4) Uani 0.734(11) 1 d PDU B 1
H33A H 0.3294 0.5150 -0.0352 0.051 Uiso 0.734(11) 1 calc PR B 1
H33B H 0.3701 0.6260 0.0340 0.051 Uiso 0.734(11) 1 calc PR B 1
C34A C 0.1729(17) 0.5060(17) 0.0273(9) 0.048(4) Uani 0.734(11) 1 d PDU B 1
H34A H 0.1296 0.5473 -0.0085 0.057 Uiso 0.734(11) 1 calc PR B 1
H34B H 0.1238 0.4215 0.0078 0.057 Uiso 0.734(11) 1 calc PR B 1
C35A C 0.1576(17) 0.5345(16) 0.1135(9) 0.050(4) Uani 0.734(11) 1 d PDU B 1
H35A H 0.1938 0.6199 0.1300 0.060 Uiso 0.734(11) 1 calc PR B 1
H35B H 0.0584 0.5039 0.1158 0.060 Uiso 0.734(11) 1 calc PR B 1
C36A C 0.2333(15) 0.4841(14) 0.1723(9) 0.042(4) Uani 0.734(11) 1 d PDU B 1
H36A H 0.2301 0.5132 0.2286 0.050 Uiso 0.734(11) 1 calc PR B 1
H36B H 0.1851 0.3986 0.1623 0.050 Uiso 0.734(11) 1 calc PR B 1
C31B C 0.3796(12) 0.5126(12) 0.1661(7) 0.049(3) Uani 0.27 1 d PDU B 2
H31B H 0.3406 0.5571 0.2011 0.059 Uiso 0.266(11) 1 calc PR B 2
C32B C 0.259(4) 0.409(2) 0.116(2) 0.07(2) Uani 0.266(11) 1 d PDU B 2
H32C H 0.2949 0.3571 0.0861 0.088 Uiso 0.266(11) 1 calc PR B 2
H32D H 0.2040 0.3648 0.1526 0.088 Uiso 0.266(11) 1 calc PR B 2
C33B C 0.167(3) 0.445(4) 0.055(2) 0.052(10) Uani 0.266(11) 1 d PDU B 2
H33C H 0.1135 0.4800 0.0848 0.063 Uiso 0.266(11) 1 calc PR B 2
H33D H 0.1013 0.3757 0.0168 0.063 Uiso 0.266(11) 1 calc PR B 2
C34B C 0.250(4) 0.532(3) 0.008(2) 0.032(8) Uani 0.266(11) 1 d PDU B 2
H34C H 0.1874 0.5606 -0.0259 0.039 Uiso 0.266(11) 1 calc PR B 2
H34D H 0.2902 0.4927 -0.0291 0.039 Uiso 0.266(11) 1 calc PR B 2
C35B C 0.365(4) 0.634(2) 0.064(2) 0.064(14) Uani 0.266(11) 1 d PDU B 2
H35C H 0.4177 0.6877 0.0305 0.077 Uiso 0.266(11) 1 calc PR B 2
H35D H 0.3245 0.6770 0.0981 0.077 Uiso 0.266(11) 1 calc PR B 2
C36B C 0.461(3) 0.594(3) 0.117(2) 0.065(13) Uani 0.266(11) 1 d PDU B 2
H36C H 0.5047 0.5540 0.0836 0.077 Uiso 0.266(11) 1 calc PR B 2
H36D H 0.5341 0.6611 0.1542 0.077 Uiso 0.266(11) 1 calc PR B 2
C51A C 1.0475(13) 0.3463(9) 0.3597(6) 0.043(3) Uani 0.524(11) 1 d PDU C 1
H51A H 0.9464 0.2979 0.3489 0.052 Uiso 0.524(11) 1 calc PR C 1
C52A C 1.093(2) 0.3229(15) 0.4396(10) 0.036(5) Uani 0.524(11) 1 d PDU C 1
H52A H 1.0347 0.3372 0.4767 0.043 Uiso 0.524(11) 1 calc PR C 1
H52B H 1.1896 0.3771 0.4621 0.043 Uiso 0.524(11) 1 calc PR C 1
C53A C 1.086(3) 0.1954(16) 0.4370(12) 0.037(5) Uani 0.524(11) 1 d PDU C 1
H53A H 1.1350 0.1872 0.4898 0.045 Uiso 0.524(11) 1 calc PR C 1
H53B H 0.9884 0.1413 0.4275 0.045 Uiso 0.524(11) 1 calc PR C 1
C54A C 1.153(2) 0.1656(19) 0.3680(10) 0.034(5) Uani 0.524(11) 1 d PDU C 1
H54A H 1.2525 0.2162 0.3800 0.041 Uiso 0.524(11) 1 calc PR C 1
H54B H 1.1463 0.0841 0.3651 0.041 Uiso 0.524(11) 1 calc PR C 1
C55A C 1.084(2) 0.1818(15) 0.2855(11) 0.033(5) Uani 0.524(11) 1 d PDU C 1
H55A H 0.9874 0.1248 0.2703 0.040 Uiso 0.524(11) 1 calc PR C 1
H55B H 1.1335 0.1671 0.2430 0.040 Uiso 0.524(11) 1 calc PR C 1
C56A C 1.084(2) 0.3063(16) 0.2892(11) 0.042(6) Uani 0.524(11) 1 d PDU C 1
H56A H 1.1778 0.3600 0.2865 0.051 Uiso 0.524(11) 1 calc PR C 1
H56B H 1.0191 0.3082 0.2408 0.051 Uiso 0.524(11) 1 calc PR C 1
C51B C 1.0475(13) 0.3463(9) 0.3597(6) 0.043(3) Uani 0.48 1 d PDU C 2
H51B H 1.0048 0.3092 0.3016 0.052 Uiso 0.476(11) 1 calc PR C 2
C52B C 0.968(2) 0.2732(16) 0.4084(15) 0.044(6) Uani 0.476(11) 1 d PDU C 2
H52C H 0.8708 0.2657 0.3936 0.053 Uiso 0.476(11) 1 calc PR C 2
H52D H 1.0036 0.3089 0.4666 0.053 Uiso 0.476(11) 1 calc PR C 2
C53B C 0.976(2) 0.1504(16) 0.3958(17) 0.041(6) Uani 0.476(11) 1 d PDU C 2
H53C H 0.9260 0.1034 0.4333 0.050 Uiso 0.476(11) 1 calc PR C 2
H53D H 0.9300 0.1109 0.3392 0.050 Uiso 0.476(11) 1 calc PR C 2
C54B C 1.1260(19) 0.1576(18) 0.4117(15) 0.031(5) Uani 0.476(11) 1 d PDU C 2
H54C H 1.1675 0.1863 0.4704 0.037 Uiso 0.476(11) 1 calc PR C 2
H54D H 1.1265 0.0787 0.3985 0.037 Uiso 0.476(11) 1 calc PR C 2
C55B C 1.215(2) 0.2378(17) 0.3613(14) 0.037(5) Uani 0.476(11) 1 d PDU C 2
H55C H 1.1863 0.2023 0.3030 0.044 Uiso 0.476(11) 1 calc PR C 2
H55D H 1.3135 0.2504 0.3800 0.044 Uiso 0.476(11) 1 calc PR C 2
C56B C 1.1946(19) 0.3557(16) 0.3730(16) 0.046(6) Uani 0.476(11) 1 d PDU C 2
H56C H 1.2416 0.3970 0.4291 0.055 Uiso 0.476(11) 1 calc PR C 2
H56D H 1.2409 0.4038 0.3347 0.055 Uiso 0.476(11) 1 calc PR C 2
H3 H 0.3835 0.4028 0.2398 0.050 Uiso 1 1 d . . .
H4 H 0.9890 0.6410 0.3874 0.050 Uiso 1 1 d . . .
H5 H 1.1576 0.5185 0.3567 0.050 Uiso 1 1 d . . .
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'
Au Au -2.0133 8.8022 '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'
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
C11 Au1 C1 176.8(4) . . ?
C11 Au1 Au2 89.0(3) . . ?
C1 Au1 Au2 93.9(3) . . ?
C21 Au2 C4 178.1(4) . . ?
C21 Au2 Au1 91.4(3) . . ?
C4 Au2 Au1 88.2(3) . . ?
C1 O1 C2 115.5(8) . . ?
C1 N3 C31A 126.3(10) . . ?
C1 N3 H3 81.4 . . ?
C31A N3 H3 105.5 . . ?
N3 C1 O1 111.9(10) . . ?
N3 C1 Au1 121.4(8) . . ?
O1 C1 Au1 126.7(8) . . ?
N3 C1 H3 38.0 . . ?
O1 C1 H3 116.9 . . ?
Au1 C1 H3 105.2 . . ?
O1 C2 C3 109.5(10) . . ?
O1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
O1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N5 C4 N4 117.7(10) . . ?
N5 C4 Au2 123.3(8) . . ?
N4 C4 Au2 119.0(8) . . ?
C4 N4 C41 125.5(9) . . ?
C4 N4 H4 113.1 . . ?
C41 N4 H4 105.3 . . ?
C4 N5 C51A 125.1(9) . . ?
C4 N5 H5 107.4 . . ?
C51A N5 H5 100.6 . . ?
N15 C11 N12 105.2(9) . . ?
N15 C11 Au1 129.1(8) . . ?
N12 C11 Au1 125.7(8) . . ?
N13 N12 C11 110.2(9) . . ?
N13 N12 C12 120.4(9) . . ?
C11 N12 C12 129.3(9) . . ?
N14 N13 N12 106.9(9) . . ?
N13 N14 N15 110.2(9) . . ?
C11 N15 N14 107.4(8) . . ?
N12 C12 C13 111.2(9) . . ?
N12 C12 C17 111.5(10) . . ?
C13 C12 C17 110.8(9) . . ?
N12 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
C17 C12 H12 107.7 . . ?
C12 C13 C14 110.7(10) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 111.5(11) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 112.1(10) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 109.8(10) . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C12 C17 C16 110.9(10) . . ?
C12 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N25 C21 N22 105.3(9) . . ?
N25 C21 Au2 126.4(8) . . ?
N22 C21 Au2 128.3(9) . . ?
N23 N22 C21 109.9(10) . . ?
N23 N22 C22A 123.3(12) . . ?
C21 N22 C22A 123.0(12) . . ?
N23 N22 C22B 116.7(12) . . ?
C21 N22 C22B 132.5(13) . . ?
C22A N22 C22B 27.7(11) . . ?
N24 N23 N22 105.9(9) . . ?
N23 N24 N25 110.5(10) . . ?
C21 N25 N24 108.4(9) . . ?
N4 C41 C42 109.5(9) . . ?
N4 C41 C46 111.6(9) . . ?
C42 C41 C46 110.5(10) . . ?
N4 C41 H41 108.3 . . ?
C42 C41 H41 108.3 . . ?
C46 C41 H41 108.3 . . ?
C43 C42 C41 111.4(11) . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 113.1(12) . . ?
C44 C43 H43A 109.0 . . ?
C42 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 C45 108.5(12) . . ?
C43 C44 H44A 110.0 . . ?
C45 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
C45 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C46 C45 C44 111.5(11) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C41 110.9(10) . . ?
C45 C46 H46A 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
N22 C22A C23A 115.0(17) . . ?
N22 C22A C27A 105.1(15) . . ?
C23A C22A C27A 109.5(19) . . ?
N22 C22A H22A 109.0 . . ?
C23A C22A H22A 109.0 . . ?
C27A C22A H22A 109.0 . . ?
C22A C23A C24A 112.4(18) . . ?
C22A C23A H23A 109.1 . . ?
C24A C23A H23A 109.1 . . ?
C22A C23A H23B 109.1 . . ?
C24A C23A H23B 109.1 . . ?
H23A C23A H23B 107.9 . . ?
C25A C24A C23A 110.7(19) . . ?
C25A C24A H24A 109.5 . . ?
C23A C24A H24A 109.5 . . ?
C25A C24A H24B 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 108.1 . . ?
C26A C25A C24A 112.9(19) . . ?
C26A C25A H25A 109.0 . . ?
C24A C25A H25A 109.0 . . ?
C26A C25A H25B 109.0 . . ?
C24A C25A H25B 109.0 . . ?
H25A C25A H25B 107.8 . . ?
C25A C26A C27A 112.0(18) . . ?
C25A C26A H26A 109.2 . . ?
C27A C26A H26A 109.2 . . ?
C25A C26A H26B 109.2 . . ?
C27A C26A H26B 109.2 . . ?
H26A C26A H26B 107.9 . . ?
C22A C27A C26A 110.5(17) . . ?
C22A C27A H27A 109.6 . . ?
C26A C27A H27A 109.6 . . ?
C22A C27A H27B 109.6 . . ?
C26A C27A H27B 109.6 . . ?
H27A C27A H27B 108.1 . . ?
C27B C22B C23B 112(2) . . ?
C27B C22B N22 118.5(17) . . ?
C23B C22B N22 108.1(18) . . ?
C27B C22B H22B 105.9 . . ?
C23B C22B H22B 105.9 . . ?
N22 C22B H22B 105.9 . . ?
C22B C23B C24B 113(2) . . ?
C22B C23B H23C 109.1 . . ?
C24B C23B H23C 109.1 . . ?
C22B C23B H23D 109.1 . . ?
C24B C23B H23D 109.1 . . ?
H23C C23B H23D 107.8 . . ?
C25B C24B C23B 109.0(19) . . ?
C25B C24B H24C 109.9 . . ?
C23B C24B H24C 109.9 . . ?
C25B C24B H24D 109.9 . . ?
C23B C24B H24D 109.9 . . ?
H24C C24B H24D 108.3 . . ?
C24B C25B C26B 111(2) . . ?
C24B C25B H25C 109.3 . . ?
C26B C25B H25C 109.3 . . ?
C24B C25B H25D 109.3 . . ?
C26B C25B H25D 109.3 . . ?
H25C C25B H25D 108.0 . . ?
C25B C26B C27B 109.1(19) . . ?
C25B C26B H26C 109.9 . . ?
C27B C26B H26C 109.9 . . ?
C25B C26B H26D 109.9 . . ?
C27B C26B H26D 109.9 . . ?
H26C C26B H26D 108.3 . . ?
C22B C27B C26B 114(2) . . ?
C22B C27B H27C 108.6 . . ?
C26B C27B H27C 108.6 . . ?
C22B C27B H27D 108.6 . . ?
C26B C27B H27D 108.6 . . ?
H27C C27B H27D 107.6 . . ?
N3 C31A C36A 113.8(11) . . ?
N3 C31A C32A 109.3(9) . . ?
C36A C31A C32A 113.4(12) . . ?
N3 C31A H31A 106.6 . . ?
C36A C31A H31A 106.6 . . ?
C32A C31A H31A 106.6 . . ?
C33A C32A C31A 111.3(12) . . ?
C33A C32A H32A 109.4 . . ?
C31A C32A H32A 109.4 . . ?
C33A C32A H32B 109.4 . . ?
C31A C32A H32B 109.4 . . ?
H32A C32A H32B 108.0 . . ?
C32A C33A C34A 111.6(14) . . ?
C32A C33A H33A 109.3 . . ?
C34A C33A H33A 109.3 . . ?
C32A C33A H33B 109.3 . . ?
C34A C33A H33B 109.3 . . ?
H33A C33A H33B 108.0 . . ?
C35A C34A C33A 111.7(15) . . ?
C35A C34A H34A 109.3 . . ?
C33A C34A H34A 109.3 . . ?
C35A C34A H34B 109.3 . . ?
C33A C34A H34B 109.3 . . ?
H34A C34A H34B 107.9 . . ?
C36A C35A C34A 111.9(13) . . ?
C36A C35A H35A 109.2 . . ?
C34A C35A H35A 109.2 . . ?
C36A C35A H35B 109.2 . . ?
C34A C35A H35B 109.2 . . ?
H35A C35A H35B 107.9 . . ?
C31A C36A C35A 113.5(12) . . ?
C31A C36A H36A 108.9 . . ?
C35A C36A H36A 108.9 . . ?
C31A C36A H36B 108.9 . . ?
C35A C36A H36B 108.9 . . ?
H36A C36A H36B 107.7 . . ?
C33B C32B H32C 109.2 . . ?
C33B C32B H32D 109.2 . . ?
H32C C32B H32D 107.9 . . ?
C32B C33B C34B 112(2) . . ?
C32B C33B H33C 109.3 . . ?
C34B C33B H33C 109.3 . . ?
C32B C33B H33D 109.3 . . ?
C34B C33B H33D 109.3 . . ?
H33C C33B H33D 107.9 . . ?
C33B C34B C35B 112(3) . . ?
C33B C34B H34C 109.2 . . ?
C35B C34B H34C 109.2 . . ?
C33B C34B H34D 109.2 . . ?
C35B C34B H34D 109.2 . . ?
H34C C34B H34D 107.9 . . ?
C36B C35B C34B 111(2) . . ?
C36B C35B H35C 109.5 . . ?
C34B C35B H35C 109.5 . . ?
C36B C35B H35D 109.5 . . ?
C34B C35B H35D 109.5 . . ?
H35C C35B H35D 108.1 . . ?
C35B C36B H36C 109.9 . . ?
C35B C36B H36D 109.9 . . ?
H36C C36B H36D 108.3 . . ?
C56A C51A C52A 122.6(14) . . ?
C56A C51A N5 117.2(11) . . ?
C52A C51A N5 109.4(10) . . ?
C56A C51A H51A 101.1 . . ?
C52A C51A H51A 101.1 . . ?
N5 C51A H51A 101.1 . . ?
C51A C52A C53A 112.4(13) . . ?
C51A C52A H52A 109.1 . . ?
C53A C52A H52A 109.1 . . ?
C51A C52A H52B 109.1 . . ?
C53A C52A H52B 109.1 . . ?
H52A C52A H52B 107.9 . . ?
C54A C53A C52A 109.2(15) . . ?
C54A C53A H53A 109.8 . . ?
C52A C53A H53A 109.8 . . ?
C54A C53A H53B 109.8 . . ?
C52A C53A H53B 109.8 . . ?
H53A C53A H53B 108.3 . . ?
C55A C54A C53A 111.5(16) . . ?
C55A C54A H54A 109.3 . . ?
C53A C54A H54A 109.3 . . ?
C55A C54A H54B 109.3 . . ?
C53A C54A H54B 109.3 . . ?
H54A C54A H54B 108.0 . . ?
C54A C55A C56A 110.9(14) . . ?
C54A C55A H55A 109.5 . . ?
C56A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
C56A C55A H55B 109.5 . . ?
H55A C55A H55B 108.1 . . ?
C51A C56A C55A 113.9(14) . . ?
C51A C56A H56A 108.8 . . ?
C55A C56A H56A 108.8 . . ?
C51A C56A H56B 108.8 . . ?
C55A C56A H56B 108.8 . . ?
H56A C56A H56B 107.7 . . ?
C53B C52B H52C 109.4 . . ?
C53B C52B H52D 109.4 . . ?
H52C C52B H52D 108.0 . . ?
C54B C53B C52B 111.7(17) . . ?
C54B C53B H53C 109.3 . . ?
C52B C53B H53C 109.3 . . ?
C54B C53B H53D 109.3 . . ?
C52B C53B H53D 109.3 . . ?
H53C C53B H53D 107.9 . . ?
C55B C54B C53B 112.8(17) . . ?
C55B C54B H54C 109.0 . . ?
C53B C54B H54C 109.0 . . ?
C55B C54B H54D 109.0 . . ?
C53B C54B H54D 109.0 . . ?
H54C C54B H54D 107.8 . . ?
C54B C55B C56B 108.0(15) . . ?
C54B C55B H55C 110.1 . . ?
C56B C55B H55C 110.1 . . ?
C54B C55B H55D 110.1 . . ?
C56B C55B H55D 110.1 . . ?
H55C C55B H55D 108.4 . . ?
C55B C56B H56C 108.5 . . ?
C55B C56B H56D 108.5 . . ?
H56C C56B H56D 107.5 . . ?
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 C11 2.012(11) . ?
Au1 C1 2.015(11) . ?
Au1 Au2 3.2880(9) . ?
Au2 C21 2.023(11) . ?
Au2 C4 2.068(10) . ?
O1 C1 1.333(12) . ?
O1 C2 1.463(13) . ?
N3 C1 1.318(13) . ?
N3 C31A 1.474(14) . ?
N3 H3 0.9325 . ?
C1 H3 1.4973 . ?
C2 C3 1.476(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N5 1.319(14) . ?
C4 N4 1.338(12) . ?
N4 C41 1.458(14) . ?
N4 H4 0.9398 . ?
N5 C51A 1.474(13) . ?
N5 H5 1.1943 . ?
C11 N15 1.332(13) . ?
C11 N12 1.374(12) . ?
N12 N13 1.353(13) . ?
N12 C12 1.471(13) . ?
N13 N14 1.274(13) . ?
N14 N15 1.396(12) . ?
C12 C13 1.512(16) . ?
C12 C17 1.515(16) . ?
C12 H12 1.0000 . ?
C13 C14 1.542(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.478(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.535(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.528(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 N25 1.327(14) . ?
C21 N22 1.365(14) . ?
N22 N23 1.359(13) . ?
N22 C22A 1.42(2) . ?
N22 C22B 1.61(3) . ?
N23 N24 1.293(13) . ?
N24 N25 1.359(12) . ?
C41 C42 1.518(14) . ?
C41 C46 1.531(15) . ?
C41 H41 1.0000 . ?
C42 C43 1.514(18) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.49(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.577(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.513(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C22A C23A 1.483(18) . ?
C22A C27A 1.490(18) . ?
C22A H22A 1.0000 . ?
C23A C24A 1.528(19) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.503(19) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.502(19) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.530(19) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C22B C27B 1.475(19) . ?
C22B C23B 1.478(19) . ?
C22B H22B 1.0000 . ?
C23B C24B 1.53(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.51(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.51(2) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.534(19) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C31A C36A 1.482(15) . ?
C31A C32A 1.519(15) . ?
C31A H31A 1.0000 . ?
C32A C33A 1.513(17) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.520(16) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.507(16) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.499(17) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C32B C33B 1.51(2) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.51(2) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.52(2) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.50(2) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C51A C56A 1.404(16) . ?
C51A C52A 1.450(16) . ?
C51A H51A 1.0000 . ?
C52A C53A 1.562(17) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.534(17) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.533(17) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.548(17) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C52B C53B 1.560(18) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.534(17) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.534(18) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.558(18) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56C 0.9900 . ?
C56B H56D 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
C11 Au1 Au2 C21 109.6(4) . . . . ?
C1 Au1 Au2 C21 -69.1(4) . . . . ?
C11 Au1 Au2 C4 -72.3(4) . . . . ?
C1 Au1 Au2 C4 109.0(4) . . . . ?
C31A N3 C1 O1 -3.1(17) . . . . ?
C31A N3 C1 Au1 176.6(9) . . . . ?
C2 O1 C1 N3 178.1(11) . . . . ?
C2 O1 C1 Au1 -1.7(15) . . . . ?
C11 Au1 C1 N3 -107(7) . . . . ?
Au2 Au1 C1 N3 49.2(10) . . . . ?
C11 Au1 C1 O1 73(7) . . . . ?
Au2 Au1 C1 O1 -131.1(10) . . . . ?
C1 O1 C2 C3 165.9(12) . . . . ?
C21 Au2 C4 N5 -179(100) . . . . ?
Au1 Au2 C4 N5 103.6(9) . . . . ?
C21 Au2 C4 N4 2(13) . . . . ?
Au1 Au2 C4 N4 -75.2(8) . . . . ?
N5 C4 N4 C41 179.4(10) . . . . ?
Au2 C4 N4 C41 -1.8(14) . . . . ?
N4 C4 N5 C51A -174.4(10) . . . . ?
Au2 C4 N5 C51A 6.8(16) . . . . ?
C1 Au1 C11 N15 -97(7) . . . . ?
Au2 Au1 C11 N15 106.6(11) . . . . ?
C1 Au1 C11 N12 81(7) . . . . ?
Au2 Au1 C11 N12 -75.1(10) . . . . ?
N15 C11 N12 N13 -0.4(13) . . . . ?
Au1 C11 N12 N13 -179.1(8) . . . . ?
N15 C11 N12 C12 178.0(11) . . . . ?
Au1 C11 N12 C12 -0.7(17) . . . . ?
C11 N12 N13 N14 0.7(14) . . . . ?
C12 N12 N13 N14 -177.9(11) . . . . ?
N12 N13 N14 N15 -0.7(14) . . . . ?
N12 C11 N15 N14 0.0(12) . . . . ?
Au1 C11 N15 N14 178.7(8) . . . . ?
N13 N14 N15 C11 0.4(14) . . . . ?
N13 N12 C12 C13 58.2(15) . . . . ?
C11 N12 C12 C13 -120.0(13) . . . . ?
N13 N12 C12 C17 -65.9(14) . . . . ?
C11 N12 C12 C17 115.8(13) . . . . ?
N12 C12 C13 C14 179.4(10) . . . . ?
C17 C12 C13 C14 -56.1(14) . . . . ?
C12 C13 C14 C15 55.0(15) . . . . ?
C13 C14 C15 C16 -55.1(16) . . . . ?
C14 C15 C16 C17 55.9(15) . . . . ?
N12 C12 C17 C16 -177.7(9) . . . . ?
C13 C12 C17 C16 57.9(13) . . . . ?
C15 C16 C17 C12 -56.6(13) . . . . ?
C4 Au2 C21 N25 -53(13) . . . . ?
Au1 Au2 C21 N25 23.7(10) . . . . ?
C4 Au2 C21 N22 127(12) . . . . ?
Au1 Au2 C21 N22 -156.5(10) . . . . ?
N25 C21 N22 N23 2.4(12) . . . . ?
Au2 C21 N22 N23 -177.4(8) . . . . ?
N25 C21 N22 C22A 161.0(12) . . . . ?
Au2 C21 N22 C22A -18.8(18) . . . . ?
N25 C21 N22 C22B -165.9(16) . . . . ?
Au2 C21 N22 C22B 14(2) . . . . ?
C21 N22 N23 N24 -2.5(13) . . . . ?
C22A N22 N23 N24 -161.0(13) . . . . ?
C22B N22 N23 N24 167.9(13) . . . . ?
N22 N23 N24 N25 1.6(13) . . . . ?
N22 C21 N25 N24 -1.4(12) . . . . ?
Au2 C21 N25 N24 178.4(8) . . . . ?
N23 N24 N25 C21 -0.1(13) . . . . ?
C4 N4 C41 C42 155.2(10) . . . . ?
C4 N4 C41 C46 -82.1(13) . . . . ?
N4 C41 C42 C43 178.6(11) . . . . ?
C46 C41 C42 C43 55.2(14) . . . . ?
C41 C42 C43 C44 -57.5(16) . . . . ?
C42 C43 C44 C45 56.0(15) . . . . ?
C43 C44 C45 C46 -55.8(15) . . . . ?
C44 C45 C46 C41 56.4(14) . . . . ?
N4 C41 C46 C45 -177.9(9) . . . . ?
C42 C41 C46 C45 -55.7(13) . . . . ?
N23 N22 C22A C23A 13(3) . . . . ?
C21 N22 C22A C23A -143(2) . . . . ?
C22B N22 C22A C23A 98(4) . . . . ?
N23 N22 C22A C27A -107.3(17) . . . . ?
C21 N22 C22A C27A 97.0(19) . . . . ?
C22B N22 C22A C27A -23(2) . . . . ?
N22 C22A C23A C24A -177.7(18) . . . . ?
C27A C22A C23A C24A -60(3) . . . . ?
C22A C23A C24A C25A 55(3) . . . . ?
C23A C24A C25A C26A -50(3) . . . . ?
C24A C25A C26A C27A 51(3) . . . . ?
N22 C22A C27A C26A -176.8(18) . . . . ?
C23A C22A C27A C26A 59(3) . . . . ?
C25A C26A C27A C22A -55(3) . . . . ?
N23 N22 C22B C27B -155(2) . . . . ?
C21 N22 C22B C27B 12(3) . . . . ?
C22A N22 C22B C27B 93(4) . . . . ?
N23 N22 C22B C23B 76(3) . . . . ?
C21 N22 C22B C23B -116(2) . . . . ?
C22A N22 C22B C23B -35(3) . . . . ?
C27B C22B C23B C24B 53(4) . . . . ?
N22 C22B C23B C24B -175(2) . . . . ?
C22B C23B C24B C25B -57(4) . . . . ?
C23B C24B C25B C26B 59(3) . . . . ?
C24B C25B C26B C27B -56(3) . . . . ?
C23B C22B C27B C26B -51(4) . . . . ?
N22 C22B C27B C26B -178(2) . . . . ?
C25B C26B C27B C22B 53(4) . . . . ?
C1 N3 C31A C36A -79.1(16) . . . . ?
C1 N3 C31A C32A 152.9(13) . . . . ?
N3 C31A C32A C33A 179.4(13) . . . . ?
C36A C31A C32A C33A 51.2(19) . . . . ?
C31A C32A C33A C34A -53(2) . . . . ?
C32A C33A C34A C35A 55(2) . . . . ?
C33A C34A C35A C36A -53(2) . . . . ?
N3 C31A C36A C35A -176.5(12) . . . . ?
C32A C31A C36A C35A -50.7(18) . . . . ?
C34A C35A C36A C31A 51.5(19) . . . . ?
C32B C33B C34B C35B -52(5) . . . . ?
C33B C34B C35B C36B 58(4) . . . . ?
C4 N5 C51A C56A 68.3(18) . . . . ?
C4 N5 C51A C52A -146.4(14) . . . . ?
C56A C51A C52A C53A -42(3) . . . . ?
N5 C51A C52A C53A 175.1(16) . . . . ?
C51A C52A C53A C54A 48(3) . . . . ?
C52A C53A C54A C55A -57(2) . . . . ?
C53A C54A C55A C56A 55(2) . . . . ?
C52A C51A C56A C55A 40(3) . . . . ?
N5 C51A C56A C55A -180.0(14) . . . . ?
C54A C55A C56A C51A -44(2) . . . . ?
C52B C53B C54B C55B -54(3) . . . . ?
C53B C54B C55B C56B 50(3) . . . . ?
