#------------------------------------------------------------------------------
#$Date: 2021-09-21 15:58:50 +0300 (Tue, 21 Sep 2021) $
#$Revision: 269227 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/66/4066613.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_4066613
loop_
_publ_author_name
'Pažický, Marek'
'Loos, Annette'
'Ferreira, Maria João'
'Serra, Daniel'
'Vinokurov, Nikolai'
'Rominger, Frank'
'Jäkel, Christoph'
'Hashmi, A. Stephen K.'
'Limbach, Michael'
_publ_section_title
;
 Synthesis, Reactivity, and Electrochemical Studies of Gold(I) and
 Gold(III) Complexes Supported by N-Heterocyclic Carbenes and Their
 Application in Catalysis
;
_journal_coden_ASTM              ORGND7
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4448
_journal_page_last               4458
_journal_paper_doi               10.1021/om1005484
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C19 H21 Au Cl N3'
_chemical_formula_weight         523.80
_chemical_name_common            'in manuscript 1f'
_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                95.656(3)
_cell_angle_beta                 97.585(3)
_cell_angle_gamma                90.586(3)
_cell_formula_units_Z            8
_cell_length_a                   12.0132(13)
_cell_length_b                   17.2839(18)
_cell_length_c                   18.2012(19)
_cell_measurement_reflns_used    4416
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.55
_cell_volume                     3726.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31732
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    8.043
_exptl_absorpt_correction_T_max  0.5002
_exptl_absorpt_correction_T_min  0.3784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.434
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         31732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0545
_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)+(0.0918P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                24680
_reflns_number_total             31732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1005484_si_002.cif
_cod_data_source_block           pa2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Updated bibliographic information.

 Antanas Vaitkus,
 2021-09-21
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066613
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
Au1 Au 0.94888(3) 0.376833(17) 0.964259(18) 0.02411(8) Uani 1 1 d .
Cl1 Cl 0.82875(18) 0.46843(12) 1.00578(13) 0.0351(5) Uani 1 1 d .
N1 N 1.0447(6) 0.2598(4) 0.8587(4) 0.0251(15) Uani 1 1 d .
N2 N 1.1440(6) 0.2693(4) 0.9661(4) 0.0270(15) Uani 1 1 d .
N3 N 1.0253(6) 0.2030(4) 1.1458(4) 0.0293(16) Uani 1 1 d .
C1 C 1.0512(7) 0.2976(4) 0.9282(4) 0.0239(17) Uani 1 1 d .
C2 C 1.1960(7) 0.2158(5) 0.9204(5) 0.031(2) Uani 1 1 d .
H2 H 1.2627 0.1886 0.9339 0.038 Uiso 1 1 calc R
C3 C 1.1326(7) 0.2102(4) 0.8529(5) 0.0282(19) Uani 1 1 d .
H3 H 1.1462 0.1781 0.8097 0.034 Uiso 1 1 calc R
C4 C 0.9570(7) 0.2706(4) 0.7983(5) 0.0247(18) Uani 1 1 d .
C5 C 0.8680(7) 0.2168(5) 0.7854(5) 0.0307(19) Uani 1 1 d .
C6 C 0.7837(7) 0.2271(5) 0.7276(5) 0.033(2) Uani 1 1 d .
H6 H 0.7213 0.1917 0.7180 0.039 Uiso 1 1 calc R
C7 C 0.7884(8) 0.2889(5) 0.6826(5) 0.034(2) Uani 1 1 d .
C8 C 0.8811(8) 0.3395(5) 0.6981(5) 0.034(2) Uani 1 1 d .
H8 H 0.8856 0.3809 0.6679 0.041 Uiso 1 1 calc R
C9 C 0.9663(7) 0.3324(4) 0.7550(5) 0.0263(18) Uani 1 1 d .
C10 C 0.8630(9) 0.1501(5) 0.8312(6) 0.044(2) Uani 1 1 d .
H10A H 0.7875 0.1261 0.8216 0.065 Uiso 1 1 calc R
H10B H 0.8801 0.1689 0.8842 0.065 Uiso 1 1 calc R
H10C H 0.9181 0.1115 0.8180 0.065 Uiso 1 1 calc R
C11 C 0.6968(8) 0.2989(6) 0.6205(6) 0.049(3) Uani 1 1 d .
H11A H 0.7059 0.3498 0.6024 0.074 Uiso 1 1 calc R
H11B H 0.6238 0.2956 0.6387 0.074 Uiso 1 1 calc R
H11C H 0.7006 0.2579 0.5798 0.074 Uiso 1 1 calc R
C12 C 1.0641(7) 0.3882(5) 0.7705(5) 0.037(2) Uani 1 1 d .
H12A H 1.1340 0.3595 0.7706 0.055 Uiso 1 1 calc R
H12B H 1.0632 0.4176 0.8193 0.055 Uiso 1 1 calc R
H12C H 1.0593 0.4242 0.7319 0.055 Uiso 1 1 calc R
C13 C 1.1847(8) 0.2909(5) 1.0450(4) 0.0299(19) Uani 1 1 d .
H13A H 1.1329 0.3285 1.0660 0.036 Uiso 1 1 calc R
H13B H 1.2595 0.3169 1.0493 0.036 Uiso 1 1 calc R
C14 C 1.1939(7) 0.2206(5) 1.0903(5) 0.0285(19) Uani 1 1 d .
H14A H 1.2468 0.1835 1.0697 0.034 Uiso 1 1 calc R
H14B H 1.2253 0.2382 1.1424 0.034 Uiso 1 1 calc R
C15 C 1.0826(7) 0.1793(4) 1.0900(4) 0.0247(17) Uani 1 1 d .
C16 C 1.0432(7) 0.1243(5) 1.0373(5) 0.031(2) Uani 1 1 d .
H16 H 1.0881 0.1071 0.9999 0.037 Uiso 1 1 calc R
C17 C 0.9350(9) 0.0904(5) 1.0356(6) 0.042(2) Uani 1 1 d .
H17 H 0.9041 0.0535 0.9957 0.051 Uiso 1 1 calc R
C18 C 0.8770(8) 0.1123(6) 1.0930(6) 0.041(2) Uani 1 1 d .
H18 H 0.8062 0.0890 1.0964 0.049 Uiso 1 1 calc R
C19 C 0.9243(8) 0.1695(6) 1.1459(5) 0.038(2) Uani 1 1 d .
H19 H 0.8827 0.1865 1.1851 0.046 Uiso 1 1 calc R
Au2 Au 0.94498(3) 0.508914(17) 0.412645(18) 0.02419(8) Uani 1 1 d .
Cl2 Cl 0.9151(2) 0.63856(11) 0.43903(13) 0.0363(5) Uani 1 1 d .
N4 N 1.0361(6) 0.3676(4) 0.3352(4) 0.0260(15) Uani 1 1 d .
N5 N 0.9079(6) 0.3363(4) 0.4000(4) 0.0266(15) Uani 1 1 d .
N6 N 0.6981(7) 0.4168(5) 0.3034(5) 0.041(2) Uani 1 1 d .
C20 C 0.9656(7) 0.3980(4) 0.3817(5) 0.0234(17) Uani 1 1 d .
C21 C 0.9435(8) 0.2672(5) 0.3630(5) 0.033(2) Uani 1 1 d .
H21 H 0.9161 0.2160 0.3656 0.039 Uiso 1 1 calc R
C22 C 1.0236(8) 0.2879(5) 0.3234(5) 0.037(2) Uani 1 1 d .
H22 H 1.0640 0.2540 0.2929 0.045 Uiso 1 1 calc R
C23 C 1.1111(7) 0.4128(4) 0.3002(5) 0.0243(17) Uani 1 1 d .
C24 C 1.0755(7) 0.4293(5) 0.2280(5) 0.031(2) Uani 1 1 d .
C25 C 1.1475(7) 0.4750(4) 0.1941(5) 0.0275(18) Uani 1 1 d .
H25 H 1.1249 0.4874 0.1447 0.033 Uiso 1 1 calc R
C26 C 1.2507(7) 0.5022(5) 0.2312(5) 0.031(2) Uani 1 1 d .
C27 C 1.2819(7) 0.4818(5) 0.3020(5) 0.031(2) Uani 1 1 d .
H27 H 1.3539 0.4986 0.3268 0.037 Uiso 1 1 calc R
C28 C 1.2155(7) 0.4390(5) 0.3387(5) 0.0286(19) Uani 1 1 d .
C29 C 0.9618(8) 0.4029(5) 0.1869(5) 0.038(2) Uani 1 1 d .
H29A H 0.9600 0.3462 0.1759 0.056 Uiso 1 1 calc R
H29B H 0.9482 0.4272 0.1403 0.056 Uiso 1 1 calc R
H29C H 0.9034 0.4181 0.2180 0.056 Uiso 1 1 calc R
C30 C 1.3262(9) 0.5519(6) 0.1938(6) 0.045(3) Uani 1 1 d .
H30A H 1.3114 0.6070 0.2063 0.067 Uiso 1 1 calc R
H30B H 1.3113 0.5392 0.1397 0.067 Uiso 1 1 calc R
H30C H 1.4050 0.5418 0.2112 0.067 Uiso 1 1 calc R
C31 C 1.2511(8) 0.4199(6) 0.4172(5) 0.041(2) Uani 1 1 d .
H31A H 1.3329 0.4253 0.4289 0.061 Uiso 1 1 calc R
H31B H 1.2277 0.3663 0.4219 0.061 Uiso 1 1 calc R
H31C H 1.2158 0.4556 0.4519 0.061 Uiso 1 1 calc R
C32 C 0.8207(8) 0.3383(5) 0.4469(5) 0.035(2) Uani 1 1 d .
H32A H 0.8297 0.3869 0.4811 0.041 Uiso 1 1 calc R
H32B H 0.8297 0.2941 0.4777 0.041 Uiso 1 1 calc R
C33 C 0.7027(7) 0.3344(5) 0.4044(5) 0.037(2) Uani 1 1 d .
H33A H 0.6974 0.2912 0.3640 0.045 Uiso 1 1 calc R
H33B H 0.6483 0.3230 0.4386 0.045 Uiso 1 1 calc R
C34 C 0.6718(8) 0.4093(5) 0.3712(5) 0.036(2) Uani 1 1 d .
C35 C 0.6225(8) 0.4699(6) 0.4119(6) 0.047(3) Uani 1 1 d .
H35 H 0.6041 0.4631 0.4601 0.056 Uiso 1 1 calc R
C38 C 0.6731(9) 0.4847(6) 0.2755(7) 0.051(3) Uani 1 1 d .
H38 H 0.6884 0.4899 0.2263 0.062 Uiso 1 1 calc R
C37 C 0.6272(10) 0.5472(6) 0.3124(8) 0.068(4) Uani 1 1 d .
H37 H 0.6139 0.5947 0.2909 0.082 Uiso 1 1 calc R
C36 C 0.6015(10) 0.5369(7) 0.3827(8) 0.063(4) Uani 1 1 d .
H36 H 0.5685 0.5779 0.4105 0.076 Uiso 1 1 calc R
Au3 Au 0.73535(3) 1.006594(17) 0.415211(19) 0.02547(8) Uani 1 1 d .
Cl3 Cl 0.7770(2) 1.13486(11) 0.45325(13) 0.0368(5) Uani 1 1 d .
N7 N 0.6114(6) 0.8664(4) 0.3347(4) 0.0275(15) Uani 1 1 d .
N8 N 0.7649(6) 0.8343(4) 0.3961(4) 0.0310(17) Uani 1 1 d .
N9 N 0.9216(7) 0.9181(4) 0.2907(4) 0.0373(19) Uani 1 1 d .
C39 C 0.7013(8) 0.8964(5) 0.3816(5) 0.031(2) Uani 1 1 d .
C40 C 0.7153(8) 0.7672(5) 0.3583(5) 0.040(2) Uani 1 1 d .
H40 H 0.7444 0.7164 0.3596 0.048 Uiso 1 1 calc R
C41 C 0.6191(8) 0.7862(4) 0.3194(5) 0.032(2) Uani 1 1 d .
H41 H 0.5668 0.7521 0.2879 0.038 Uiso 1 1 calc R
C42 C 0.5207(7) 0.9117(4) 0.3011(5) 0.0267(18) Uani 1 1 d .
C43 C 0.5225(7) 0.9286(4) 0.2284(5) 0.0256(18) Uani 1 1 d .
C44 C 0.4349(7) 0.9737(5) 0.1988(5) 0.034(2) Uani 1 1 d .
H44 H 0.4323 0.9854 0.1487 0.041 Uiso 1 1 calc R
C45 C 0.3519(7) 1.0019(5) 0.2393(6) 0.037(2) Uani 1 1 d .
C46 C 0.3539(8) 0.9808(5) 0.3102(6) 0.040(2) Uani 1 1 d .
H46 H 0.2952 0.9977 0.3378 0.048 Uiso 1 1 calc R
C47 C 0.4369(7) 0.9363(5) 0.3435(5) 0.031(2) Uani 1 1 d .
C48 C 0.6127(8) 0.9005(5) 0.1847(5) 0.036(2) Uani 1 1 d .
H48A H 0.6859 0.9099 0.2153 0.054 Uiso 1 1 calc R
H48B H 0.6104 0.9285 0.1402 0.054 Uiso 1 1 calc R
H48C H 0.6014 0.8447 0.1697 0.054 Uiso 1 1 calc R
C49 C 0.2636(9) 1.0523(6) 0.2047(7) 0.054(3) Uani 1 1 d .
H49A H 0.2908 1.1065 0.2117 0.081 Uiso 1 1 calc R
H49B H 0.1953 1.0479 0.2283 0.081 Uiso 1 1 calc R
H49C H 0.2466 1.0356 0.1513 0.081 Uiso 1 1 calc R
C50 C 0.4362(10) 0.9155(6) 0.4216(6) 0.054(3) Uani 1 1 d .
H50A H 0.5070 0.9334 0.4520 0.081 Uiso 1 1 calc R
H50B H 0.4281 0.8590 0.4210 0.081 Uiso 1 1 calc R
H50C H 0.3732 0.9406 0.4428 0.081 Uiso 1 1 calc R
C51 C 0.8764(8) 0.8381(5) 0.4409(5) 0.036(2) Uani 1 1 d .
H51A H 0.8838 0.7932 0.4708 0.043 Uiso 1 1 calc R
H51B H 0.8830 0.8861 0.4758 0.043 Uiso 1 1 calc R
C52 C 0.9721(8) 0.8377(5) 0.3933(6) 0.042(2) Uani 1 1 d .
H52A H 1.0439 0.8295 0.4249 0.051 Uiso 1 1 calc R
H52B H 0.9599 0.7937 0.3538 0.051 Uiso 1 1 calc R
C53 C 0.9808(7) 0.9125(5) 0.3579(5) 0.0292(19) Uani 1 1 d .
C54 C 1.0443(8) 0.9751(6) 0.3956(6) 0.044(2) Uani 1 1 d .
H54 H 1.0849 0.9703 0.4433 0.053 Uiso 1 1 calc R
C55 C 1.0485(9) 1.0437(6) 0.3643(6) 0.045(3) Uani 1 1 d .
H55 H 1.0919 1.0870 0.3894 0.054 Uiso 1 1 calc R
C56 C 0.9881(9) 1.0478(6) 0.2956(6) 0.048(3) Uani 1 1 d .
H56 H 0.9892 1.0946 0.2722 0.058 Uiso 1 1 calc R
C57 C 0.9267(9) 0.9854(6) 0.2610(6) 0.044(2) Uani 1 1 d .
H57 H 0.8853 0.9897 0.2134 0.053 Uiso 1 1 calc R
Au4 Au 0.46184(3) 0.120814(17) 0.043611(18) 0.02529(8) Uani 1 1 d .
Cl4 Cl 0.32587(19) 0.02746(13) -0.00051(14) 0.0371(5) Uani 1 1 d .
N10 N 0.6023(5) 0.2381(4) 0.1493(4) 0.0217(14) Uani 1 1 d .
N11 N 0.6512(6) 0.2331(4) 0.0404(4) 0.0262(15) Uani 1 1 d .
N12 N 0.5251(7) 0.3775(5) -0.0273(4) 0.042(2) Uani 1 1 d .
C58 C 0.5783(7) 0.2024(4) 0.0805(5) 0.0247(17) Uani 1 1 d .
C59 C 0.7216(7) 0.2881(5) 0.0845(5) 0.034(2) Uani 1 1 d .
H59 H 0.7803 0.3175 0.0694 0.041 Uiso 1 1 calc R
C60 C 0.6903(7) 0.2916(5) 0.1528(5) 0.031(2) Uani 1 1 d .
H60 H 0.7223 0.3244 0.1955 0.038 Uiso 1 1 calc R
C61 C 0.5432(7) 0.2269(5) 0.2118(4) 0.0237(17) Uani 1 1 d .
C62 C 0.4609(7) 0.2785(5) 0.2277(5) 0.0305(19) Uani 1 1 d .
C63 C 0.4052(8) 0.2675(5) 0.2891(5) 0.037(2) Uani 1 1 d .
H63 H 0.3475 0.3019 0.3010 0.045 Uiso 1 1 calc R
C64 C 0.4331(8) 0.2068(5) 0.3330(5) 0.038(2) Uani 1 1 d .
C65 C 0.5160(8) 0.1577(6) 0.3146(5) 0.037(2) Uani 1 1 d .
H65 H 0.5353 0.1165 0.3443 0.045 Uiso 1 1 calc R
C66 C 0.5731(7) 0.1658(5) 0.2542(5) 0.0297(19) Uani 1 1 d .
C67 C 0.4330(8) 0.3452(5) 0.1830(6) 0.042(2) Uani 1 1 d .
H67A H 0.4894 0.3871 0.1984 0.063 Uiso 1 1 calc R
H67B H 0.3587 0.3643 0.1913 0.063 Uiso 1 1 calc R
H67C H 0.4328 0.3282 0.1300 0.063 Uiso 1 1 calc R
C68 C 0.3716(11) 0.1974(7) 0.3999(7) 0.067(4) Uani 1 1 d .
H68A H 0.3715 0.1426 0.4097 0.101 Uiso 1 1 calc R
H68B H 0.2940 0.2142 0.3892 0.101 Uiso 1 1 calc R
H68C H 0.4097 0.2292 0.4437 0.101 Uiso 1 1 calc R
C69 C 0.6650(8) 0.1112(5) 0.2367(5) 0.038(2) Uani 1 1 d .
H69A H 0.6702 0.0706 0.2708 0.056 Uiso 1 1 calc R
H69B H 0.7367 0.1403 0.2427 0.056 Uiso 1 1 calc R
H69C H 0.6480 0.0874 0.1853 0.056 Uiso 1 1 calc R
C70 C 0.6589(7) 0.2115(5) -0.0389(5) 0.0291(19) Uani 1 1 d .
H70A H 0.5976 0.1736 -0.0595 0.035 Uiso 1 1 calc R
H70B H 0.7311 0.1857 -0.0436 0.035 Uiso 1 1 calc R
C71 C 0.6511(7) 0.2805(5) -0.0846(5) 0.0285(19) Uani 1 1 d .
H71A H 0.7124 0.3183 -0.0638 0.034 Uiso 1 1 calc R
H71B H 0.6630 0.2624 -0.1362 0.034 Uiso 1 1 calc R
C72 C 0.5413(7) 0.3215(4) -0.0869(5) 0.0273(18) Uani 1 1 d .
C73 C 0.4660(6) 0.3022(4) -0.1454(4) 0.0206(16) Uani 1 1 d .
H73 H 0.4807 0.2645 -0.1844 0.025 Uiso 1 1 calc R
C74 C 0.3682(8) 0.3382(5) -0.1475(5) 0.038(2) Uani 1 1 d .
H74 H 0.3134 0.3263 -0.1898 0.046 Uiso 1 1 calc R
C75 C 0.3416(8) 0.3927(5) -0.0905(7) 0.047(3) Uani 1 1 d .
H75 H 0.2695 0.4152 -0.0934 0.056 Uiso 1 1 calc R
C76 C 0.4205(8) 0.4127(5) -0.0316(6) 0.039(2) Uani 1 1 d .
H76 H 0.4049 0.4506 0.0070 0.047 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C1 Au1 Cl1 179.6(3) .
C1 N1 C3 111.3(7) .
C1 N1 C4 124.4(7) .
C3 N1 C4 124.3(7) .
C1 N2 C2 111.0(7) .
C1 N2 C13 125.2(7) .
C2 N2 C13 123.8(7) .
C15 N3 C19 117.3(8) .
N2 C1 N1 104.4(7) .
N2 C1 Au1 128.3(6) .
N1 C1 Au1 127.3(6) .
C3 C2 N2 106.3(7) .
C2 C3 N1 106.9(7) .
C5 C4 C9 123.4(8) .
C5 C4 N1 117.1(8) .
C9 C4 N1 119.5(7) .
C6 C5 C4 117.3(8) .
C6 C5 C10 120.9(8) .
C4 C5 C10 121.8(8) .
C5 C6 C7 121.7(8) .
C8 C7 C6 117.6(8) .
C8 C7 C11 121.5(9) .
C6 C7 C11 120.8(9) .
C9 C8 C7 123.1(8) .
C8 C9 C4 116.9(8) .
C8 C9 C12 121.8(8) .
C4 C9 C12 121.4(8) .
N2 C13 C14 112.5(7) .
C15 C14 C13 113.0(7) .
C16 C15 N3 122.0(8) .
C16 C15 C14 122.3(7) .
N3 C15 C14 115.7(7) .
C15 C16 C17 121.0(8) .
C18 C17 C16 117.6(9) .
C17 C18 C19 117.6(9) .
N3 C19 C18 124.3(9) .
C20 Au2 Cl2 175.5(2) .
C20 Au2 Au2 92.3(2) 2_766
Cl2 Au2 Au2 92.19(6) 2_766
C20 N4 C22 111.1(7) .
C20 N4 C23 124.4(6) .
C22 N4 C23 124.4(7) .
C20 N5 C21 109.4(7) .
C20 N5 C32 127.1(7) .
C21 N5 C32 123.5(7) .
C34 N6 C38 116.6(10) .
N4 C20 N5 105.5(6) .
N4 C20 Au2 127.3(6) .
N5 C20 Au2 127.1(6) .
C22 C21 N5 106.7(7) .
C21 C22 N4 107.2(8) .
C24 C23 C28 122.2(8) .
C24 C23 N4 117.3(7) .
C28 C23 N4 120.4(7) .
C23 C24 C25 117.6(8) .
C23 C24 C29 122.4(8) .
C25 C24 C29 120.0(8) .
C26 C25 C24 121.3(8) .
C27 C26 C25 117.9(8) .
C27 C26 C30 121.8(8) .
C25 C26 C30 120.3(9) .
C28 C27 C26 123.8(8) .
C27 C28 C23 117.1(8) .
C27 C28 C31 122.3(8) .
C23 C28 C31 120.6(8) .
N5 C32 C33 113.9(7) .
C34 C33 C32 112.2(7) .
N6 C34 C35 121.5(10) .
N6 C34 C33 117.3(8) .
C35 C34 C33 121.1(9) .
C36 C35 C34 119.8(11) .
N6 C38 C37 125.2(12) .
C38 C37 C36 116.1(11) .
C35 C36 C37 120.6(11) .
C39 Au3 Cl3 179.2(3) .
C39 N7 C41 111.2(7) .
C39 N7 C42 124.9(7) .
C41 N7 C42 123.9(7) .
C39 N8 C40 110.7(7) .
C39 N8 C51 125.0(7) .
C40 N8 C51 124.1(7) .
C57 N9 C53 118.1(8) .
N7 C39 N8 104.5(7) .
N7 C39 Au3 127.2(6) .
N8 C39 Au3 128.2(7) .
C41 C40 N8 107.9(7) .
C40 C41 N7 105.7(7) .
C43 C42 C47 123.4(8) .
C43 C42 N7 118.1(7) .
C47 C42 N7 118.5(8) .
C42 C43 C44 116.2(8) .
C42 C43 C48 121.7(8) .
C44 C43 C48 122.1(8) .
C45 C44 C43 122.8(9) .
C46 C45 C44 117.5(9) .
C46 C45 C49 122.9(9) .
C44 C45 C49 119.6(10) .
C45 C46 C47 123.3(9) .
C46 C47 C42 116.7(9) .
C46 C47 C50 121.3(9) .
C42 C47 C50 122.0(9) .
N8 C51 C52 112.8(7) .
C53 C52 C51 112.2(7) .
N9 C53 C54 121.0(9) .
N9 C53 C52 118.5(8) .
C54 C53 C52 120.5(9) .
C55 C54 C53 120.2(10) .
C54 C55 C56 117.7(10) .
C57 C56 C55 120.1(11) .
N9 C57 C56 123.0(10) .
C58 Au4 Cl4 179.1(3) .
C58 N10 C60 110.6(7) .
C58 N10 C61 126.0(6) .
C60 N10 C61 123.3(7) .
C58 N11 C59 110.7(7) .
C58 N11 C70 126.0(7) .
C59 N11 C70 123.2(7) .
C76 N12 C72 116.5(8) .
N10 C58 N11 105.5(7) .
N10 C58 Au4 128.1(6) .
N11 C58 Au4 126.4(6) .
C60 C59 N11 106.2(8) .
C59 C60 N10 107.0(7) .
C62 C61 C66 122.8(8) .
C62 C61 N10 118.4(7) .
C66 C61 N10 118.8(7) .
C61 C62 C63 117.7(8) .
C61 C62 C67 121.8(8) .
C63 C62 C67 120.5(8) .
C64 C63 C62 121.0(9) .
C65 C64 C63 118.5(9) .
C65 C64 C68 122.1(9) .
C63 C64 C68 119.5(9) .
C64 C65 C66 122.7(9) .
C65 C66 C61 117.2(8) .
C65 C66 C69 120.9(8) .
C61 C66 C69 121.9(8) .
N11 C70 C71 113.2(7) .
C72 C71 C70 114.3(7) .
C73 C72 N12 124.5(8) .
C73 C72 C71 116.6(7) .
N12 C72 C71 118.9(8) .
C72 C73 C74 116.8(8) .
C73 C74 C75 123.7(9) .
C76 C75 C74 118.7(8) .
C75 C76 N12 119.9(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C1 1.972(8) .
Au1 Cl1 2.293(2) .
N1 C1 1.358(10) .
N1 C3 1.375(10) .
N1 C4 1.447(10) .
N2 C1 1.353(10) .
N2 C2 1.391(10) .
N2 C13 1.464(10) .
N3 C15 1.335(10) .
N3 C19 1.339(11) .
C2 C3 1.351(12) .
C4 C5 1.390(11) .
C4 C9 1.401(11) .
C5 C6 1.387(12) .
C5 C10 1.493(12) .
C6 C7 1.414(13) .
C7 C8 1.390(13) .
C7 C11 1.494(12) .
C8 C9 1.372(12) .
C9 C12 1.491(11) .
C13 C14 1.531(11) .
C14 C15 1.508(11) .
C15 C16 1.320(11) .
C16 C17 1.416(12) .
C17 C18 1.356(13) .
C18 C19 1.373(13) .
Au2 C20 1.971(8) .
Au2 Cl2 2.287(2) .
Au2 Au2 3.3236(7) 2_766
N4 C20 1.350(10) .
N4 C22 1.377(10) .
N4 C23 1.437(10) .
N5 C20 1.358(10) .
N5 C21 1.411(10) .
N5 C32 1.435(11) .
N6 C34 1.332(12) .
N6 C38 1.345(12) .
C21 C22 1.342(12) .
C23 C24 1.386(12) .
C23 C28 1.400(11) .
C24 C25 1.405(11) .
C24 C29 1.511(12) .
C25 C26 1.386(12) .
C26 C27 1.375(12) .
C26 C30 1.512(12) .
C27 C28 1.362(12) .
C28 C31 1.506(12) .
C32 C33 1.520(13) .
C33 C34 1.512(13) .
C34 C35 1.404(13) .
C35 C36 1.334(15) .
C38 C37 1.374(16) .
C37 C36 1.383(18) .
Au3 C39 1.964(8) .
Au3 Cl3 2.286(2) .
N7 C39 1.349(11) .
N7 C41 1.394(9) .
N7 C42 1.453(10) .
N8 C39 1.350(10) .
N8 C40 1.377(10) .
N8 C51 1.471(11) .
N9 C57 1.334(12) .
N9 C53 1.344(11) .
C40 C41 1.334(12) .
C42 C43 1.387(12) .
C42 C47 1.393(11) .
C43 C44 1.398(12) .
C43 C48 1.485(11) .
C44 C45 1.382(12) .
C45 C46 1.373(14) .
C45 C49 1.494(13) .
C46 C47 1.378(13) .
C47 C50 1.500(13) .
C51 C52 1.527(14) .
C52 C53 1.510(13) .
C53 C54 1.386(12) .
C54 C55 1.369(14) .
C55 C56 1.369(14) .
C56 C57 1.354(13) .
Au4 C58 1.980(8) .
Au4 Cl4 2.294(2) .
N10 C58 1.334(10) .
N10 C60 1.388(10) .
N10 C61 1.446(10) .
N11 C58 1.348(10) .
N11 C59 1.386(11) .
N11 C70 1.470(10) .
N12 C76 1.398(12) .
N12 C72 1.416(10) .
C59 C60 1.343(12) .
C61 C62 1.378(11) .
C61 C66 1.391(11) .
C62 C63 1.403(12) .
C62 C67 1.491(12) .
C63 C64 1.399(13) .
C64 C65 1.368(13) .
C64 C68 1.526(13) .
C65 C66 1.388(12) .
C66 C69 1.505(11) .
C70 C71 1.517(11) .
C71 C72 1.501(11) .
C72 C73 1.317(11) .
C73 C74 1.333(11) .
C74 C75 1.402(13) .
C75 C76 1.349(13) .
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
C2 N2 C1 N1 1.2(9) .
C13 N2 C1 N1 -178.1(7) .
C2 N2 C1 Au1 -177.9(6) .
C13 N2 C1 Au1 2.7(12) .
C3 N1 C1 N2 -1.2(9) .
C4 N1 C1 N2 179.2(7) .
C3 N1 C1 Au1 178.0(6) .
C4 N1 C1 Au1 -1.6(11) .
Cl1 Au1 C1 N2 -136(34) .
Cl1 Au1 C1 N1 45(35) .
C1 N2 C2 C3 -0.9(10) .
C13 N2 C2 C3 178.5(7) .
N2 C2 C3 N1 0.1(9) .
C1 N1 C3 C2 0.7(10) .
C4 N1 C3 C2 -179.7(8) .
C1 N1 C4 C5 -97.5(9) .
C3 N1 C4 C5 82.9(10) .
C1 N1 C4 C9 84.0(10) .
C3 N1 C4 C9 -95.6(9) .
C9 C4 C5 C6 -1.6(12) .
N1 C4 C5 C6 180.0(7) .
C9 C4 C5 C10 177.9(8) .
N1 C4 C5 C10 -0.6(12) .
C4 C5 C6 C7 1.0(13) .
C10 C5 C6 C7 -178.5(8) .
C5 C6 C7 C8 0.1(13) .
C5 C6 C7 C11 180.0(8) .
C6 C7 C8 C9 -0.6(13) .
C11 C7 C8 C9 179.5(9) .
C7 C8 C9 C4 0.0(13) .
C7 C8 C9 C12 -179.4(8) .
C5 C4 C9 C8 1.1(12) .
N1 C4 C9 C8 179.5(7) .
C5 C4 C9 C12 -179.4(8) .
N1 C4 C9 C12 -1.0(12) .
C1 N2 C13 C14 122.2(8) .
C2 N2 C13 C14 -57.1(11) .
N2 C13 C14 C15 -61.5(9) .
C19 N3 C15 C16 -1.1(13) .
C19 N3 C15 C14 177.7(8) .
C13 C14 C15 C16 86.8(10) .
C13 C14 C15 N3 -91.9(9) .
N3 C15 C16 C17 3.2(14) .
C14 C15 C16 C17 -175.5(8) .
C15 C16 C17 C18 -4.8(15) .
C16 C17 C18 C19 4.2(15) .
C15 N3 C19 C18 0.6(14) .
C17 C18 C19 N3 -2.3(15) .
C22 N4 C20 N5 0.4(9) .
C23 N4 C20 N5 178.0(7) .
C22 N4 C20 Au2 -176.8(6) .
C23 N4 C20 Au2 0.8(12) .
C21 N5 C20 N4 -0.7(9) .
C32 N5 C20 N4 -178.4(8) .
C21 N5 C20 Au2 176.5(6) .
C32 N5 C20 Au2 -1.1(12) .
Cl2 Au2 C20 N4 68(3) .
Au2 Au2 C20 N4 -112.4(7) 2_766
Cl2 Au2 C20 N5 -109(3) .
Au2 Au2 C20 N5 70.9(7) 2_766
C20 N5 C21 C22 0.8(10) .
C32 N5 C21 C22 178.6(8) .
N5 C21 C22 N4 -0.5(11) .
C20 N4 C22 C21 0.1(11) .
C23 N4 C22 C21 -177.5(8) .
C20 N4 C23 C24 -96.9(10) .
C22 N4 C23 C24 80.4(10) .
C20 N4 C23 C28 82.7(10) .
C22 N4 C23 C28 -100.0(10) .
C28 C23 C24 C25 -1.0(12) .
N4 C23 C24 C25 178.6(7) .
C28 C23 C24 C29 -178.5(8) .
N4 C23 C24 C29 1.2(11) .
C23 C24 C25 C26 0.4(12) .
C29 C24 C25 C26 177.9(8) .
C24 C25 C26 C27 1.3(12) .
C24 C25 C26 C30 -179.4(8) .
C25 C26 C27 C28 -2.6(13) .
C30 C26 C27 C28 178.2(8) .
C26 C27 C28 C23 2.0(13) .
C26 C27 C28 C31 -178.0(8) .
C24 C23 C28 C27 -0.1(12) .
N4 C23 C28 C27 -179.7(7) .
C24 C23 C28 C31 179.9(8) .
N4 C23 C28 C31 0.3(12) .
C20 N5 C32 C33 97.2(10) .
C21 N5 C32 C33 -80.1(10) .
N5 C32 C33 C34 -72.6(10) .
C38 N6 C34 C35 -1.2(13) .
C38 N6 C34 C33 -178.1(8) .
C32 C33 C34 N6 88.3(10) .
C32 C33 C34 C35 -88.5(10) .
N6 C34 C35 C36 -0.2(15) .
C33 C34 C35 C36 176.5(10) .
C34 N6 C38 C37 2.8(15) .
N6 C38 C37 C36 -2.6(17) .
C34 C35 C36 C37 0.4(17) .
C38 C37 C36 C35 0.9(17) .
C41 N7 C39 N8 -0.5(10) .
C42 N7 C39 N8 -177.5(8) .
C41 N7 C39 Au3 175.8(7) .
C42 N7 C39 Au3 -1.2(13) .
C40 N8 C39 N7 0.4(10) .
C51 N8 C39 N7 175.5(8) .
C40 N8 C39 Au3 -175.8(7) .
C51 N8 C39 Au3 -0.7(13) .
Cl3 Au3 C39 N7 -107(21) .
Cl3 Au3 C39 N8 68(21) .
C39 N8 C40 C41 -0.2(12) .
C51 N8 C40 C41 -175.3(9) .
N8 C40 C41 N7 -0.1(11) .
C39 N7 C41 C40 0.4(11) .
C42 N7 C41 C40 177.5(8) .
C39 N7 C42 C43 99.6(10) .
C41 N7 C42 C43 -77.0(11) .
C39 N7 C42 C47 -80.1(11) .
C41 N7 C42 C47 103.2(10) .
C47 C42 C43 C44 0.9(12) .
N7 C42 C43 C44 -178.8(7) .
C47 C42 C43 C48 -179.2(8) .
N7 C42 C43 C48 1.1(12) .
C42 C43 C44 C45 1.5(13) .
C48 C43 C44 C45 -178.4(8) .
C43 C44 C45 C46 -3.4(14) .
C43 C44 C45 C49 177.6(8) .
C44 C45 C46 C47 3.1(14) .
C49 C45 C46 C47 -178.0(9) .
C45 C46 C47 C42 -0.8(13) .
C45 C46 C47 C50 179.2(9) .
C43 C42 C47 C46 -1.3(12) .
N7 C42 C47 C46 178.4(7) .
C43 C42 C47 C50 178.7(8) .
N7 C42 C47 C50 -1.6(12) .
C39 N8 C51 C52 -96.3(10) .
C40 N8 C51 C52 78.2(11) .
N8 C51 C52 C53 70.2(10) .
C57 N9 C53 C54 0.6(13) .
C57 N9 C53 C52 177.7(8) .
C51 C52 C53 N9 -89.4(10) .
C51 C52 C53 C54 87.6(10) .
N9 C53 C54 C55 -0.7(14) .
C52 C53 C54 C55 -177.6(9) .
C53 C54 C55 C56 0.3(15) .
C54 C55 C56 C57 0.1(15) .
C53 N9 C57 C56 -0.2(14) .
C55 C56 C57 N9 -0.2(16) .
C60 N10 C58 N11 0.2(9) .
C61 N10 C58 N11 177.2(7) .
C60 N10 C58 Au4 179.6(6) .
C61 N10 C58 Au4 -3.4(11) .
C59 N11 C58 N10 0.2(9) .
C70 N11 C58 N10 179.1(7) .
C59 N11 C58 Au4 -179.2(6) .
C70 N11 C58 Au4 -0.3(11) .
Cl4 Au4 C58 N10 124(16) .
Cl4 Au4 C58 N11 -57(17) .
C58 N11 C59 C60 -0.6(10) .
C70 N11 C59 C60 -179.5(7) .
N11 C59 C60 N10 0.6(10) .
C58 N10 C60 C59 -0.5(10) .
C61 N10 C60 C59 -177.6(7) .
C58 N10 C61 C62 -96.2(9) .
C60 N10 C61 C62 80.5(10) .
C58 N10 C61 C66 85.1(10) .
C60 N10 C61 C66 -98.2(9) .
C66 C61 C62 C63 -0.6(12) .
N10 C61 C62 C63 -179.2(7) .
C66 C61 C62 C67 177.8(8) .
N10 C61 C62 C67 -0.8(12) .
C61 C62 C63 C64 0.6(13) .
C67 C62 C63 C64 -177.8(9) .
C62 C63 C64 C65 -0.3(14) .
C62 C63 C64 C68 179.2(9) .
C63 C64 C65 C66 -0.1(14) .
C68 C64 C65 C66 -179.6(10) .
C64 C65 C66 C61 0.2(14) .
C64 C65 C66 C69 179.0(9) .
C62 C61 C66 C65 0.2(13) .
N10 C61 C66 C65 178.8(7) .
C62 C61 C66 C69 -178.7(8) .
N10 C61 C66 C69 0.0(12) .
C58 N11 C70 C71 125.9(8) .
C59 N11 C70 C71 -55.4(10) .
N11 C70 C71 C72 -63.0(10) .
C76 N12 C72 C73 1.3(13) .
C76 N12 C72 C71 -178.7(8) .
C70 C71 C72 C73 -97.1(9) .
C70 C71 C72 N12 82.9(9) .
N12 C72 C73 C74 -0.4(13) .
C71 C72 C73 C74 179.7(8) .
C72 C73 C74 C75 -1.7(14) .
C73 C74 C75 C76 2.8(16) .
C74 C75 C76 N12 -1.7(15) .
C72 N12 C76 C75 -0.2(14) .
