#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:21:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004486.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_7004486
loop_
_publ_author_name
'Samantaray, Manoja K.'
'Pang, Keliang'
'Shaikh, Mobin M.'
'Ghosh, Prasenjit'
_publ_section_title
;
 Unprecedented long-range 1,7-bromination in gold complexes of
 N-(aryl)imino functionalized N-heterocyclic carbenes
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              4893
_journal_page_last               4902
_journal_paper_doi               10.1039/b807830k
_journal_year                    2008
_chemical_formula_sum            'C24 H29 Au Cl N3'
_chemical_formula_weight         591.92
_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                 102.459(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.680(3)
_cell_length_b                   9.8510(11)
_cell_length_c                   17.901(2)
_cell_measurement_reflns_used    4706
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      31.42
_cell_measurement_theta_min      2.21
_cell_volume                     4594.0(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      125(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  '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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            71646
_diffrn_reflns_theta_full        32.61
_diffrn_reflns_theta_max         32.61
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    6.536
_exptl_absorpt_correction_T_max  0.2919
_exptl_absorpt_correction_T_min  0.2919
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.609
_refine_diff_density_min         -2.393
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         15372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0416
_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)+(0.0000P)²+62.6721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                17622
_reflns_number_total             20263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807830k.txt
_cod_data_source_block           1c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4594.1(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004486
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.327587(10) 0.37802(2) 0.356058(15) 0.01827(5) Uani 1 1 d . . .
Cl1 Cl 0.30938(7) 0.34569(19) 0.47371(10) 0.0286(4) Uani 1 1 d . . .
N11 N 0.3780(2) 0.5008(5) 0.2381(4) 0.0229(12) Uani 1 1 d . . .
N12 N 0.3268(2) 0.3415(5) 0.1893(3) 0.0177(11) Uani 1 1 d . . .
N13 N 0.3776(2) 0.1117(5) 0.2294(3) 0.0150(10) Uani 1 1 d . . .
C101 C 0.3446(3) 0.4084(6) 0.2552(4) 0.0220(14) Uani 1 1 d . . .
C102 C 0.3805(3) 0.4930(7) 0.1619(4) 0.0276(16) Uani 1 1 d . . .
H10A H 0.4007 0.5480 0.1362 0.033 Uiso 1 1 calc R . .
C103 C 0.3485(3) 0.3918(7) 0.1313(4) 0.0261(15) Uani 1 1 d . . .
H10B H 0.3421 0.3609 0.0799 0.031 Uiso 1 1 calc R . .
C104 C 0.2967(3) 0.2172(6) 0.1827(4) 0.0189(13) Uani 1 1 d . . .
H10C H 0.2762 0.2092 0.1297 0.023 Uiso 1 1 calc R . .
H10D H 0.2724 0.2229 0.2173 0.023 Uiso 1 1 calc R . .
C105 C 0.3297(3) 0.0899(6) 0.2023(3) 0.0165(12) Uani 1 1 d . . .
C106 C 0.4083(3) 0.5956(7) 0.2927(5) 0.0308(17) Uani 1 1 d . . .
H10E H 0.3998 0.5838 0.3429 0.046 Uiso 1 1 calc R . .
H10F H 0.4005 0.6888 0.2750 0.046 Uiso 1 1 calc R . .
H10G H 0.4449 0.5775 0.2969 0.046 Uiso 1 1 calc R . .
C111 C 0.3022(2) -0.0391(6) 0.1881(4) 0.0174(12) Uani 1 1 d . . .
C112 C 0.3109(3) -0.1421(7) 0.2433(4) 0.0230(14) Uani 1 1 d . . .
H11A H 0.3346 -0.1277 0.2904 0.028 Uiso 1 1 calc R . .
C113 C 0.2853(3) -0.2649(7) 0.2299(5) 0.0291(17) Uani 1 1 d . . .
H11B H 0.2911 -0.3338 0.2680 0.035 Uiso 1 1 calc R . .
C114 C 0.2513(3) -0.2870(8) 0.1613(5) 0.0335(19) Uani 1 1 d . . .
H11C H 0.2343 -0.3721 0.1519 0.040 Uiso 1 1 calc R . .
C115 C 0.2416(3) -0.1873(8) 0.1062(5) 0.0343(19) Uani 1 1 d . . .
H11D H 0.2181 -0.2034 0.0591 0.041 Uiso 1 1 calc R . .
C116 C 0.2669(3) -0.0613(7) 0.1199(4) 0.0251(15) Uani 1 1 d . . .
H11E H 0.2597 0.0086 0.0826 0.030 Uiso 1 1 calc R . .
C121 C 0.4152(2) 0.0081(6) 0.2473(4) 0.0157(11) Uani 1 1 d . . .
C122 C 0.4364(2) -0.0165(6) 0.3258(4) 0.0156(12) Uani 1 1 d . . .
C123 C 0.4789(3) -0.1016(7) 0.3452(4) 0.0215(14) Uani 1 1 d . . .
H12A H 0.4934 -0.1193 0.3976 0.026 Uiso 1 1 calc R . .
C124 C 0.5002(2) -0.1604(7) 0.2893(4) 0.0227(15) Uani 1 1 d . . .
H12B H 0.5298 -0.2161 0.3035 0.027 Uiso 1 1 calc R . .
C125 C 0.4787(3) -0.1387(6) 0.2131(4) 0.0205(12) Uani 1 1 d . . .
H12C H 0.4933 -0.1819 0.1753 0.025 Uiso 1 1 calc R . .
C126 C 0.4358(3) -0.0542(6) 0.1901(4) 0.0172(12) Uani 1 1 d . . .
C131 C 0.4132(3) 0.0511(6) 0.3875(4) 0.0193(12) Uani 1 1 d . . .
H13A H 0.3770 0.0758 0.3633 0.023 Uiso 1 1 calc R . .
C132 C 0.4116(3) -0.0422(8) 0.4549(4) 0.0320(18) Uani 1 1 d . . .
H13B H 0.3930 -0.1255 0.4362 0.048 Uiso 1 1 calc R . .
H13C H 0.3941 0.0040 0.4905 0.048 Uiso 1 1 calc R . .
H13D H 0.4467 -0.0652 0.4813 0.048 Uiso 1 1 calc R . .
C133 C 0.4415(3) 0.1828(7) 0.4151(4) 0.0286(16) Uani 1 1 d . . .
H13E H 0.4418 0.2420 0.3712 0.043 Uiso 1 1 calc R . .
H13F H 0.4769 0.1619 0.4411 0.043 Uiso 1 1 calc R . .
H13G H 0.4241 0.2289 0.4508 0.043 Uiso 1 1 calc R . .
C141 C 0.4133(3) -0.0306(7) 0.1059(4) 0.0200(13) Uani 1 1 d . . .
H14A H 0.3857 0.0397 0.1014 0.024 Uiso 1 1 calc R . .
C142 C 0.3890(3) -0.1613(7) 0.0673(4) 0.0282(16) Uani 1 1 d . . .
H14B H 0.3627 -0.1939 0.0938 0.042 Uiso 1 1 calc R . .
H14C H 0.4156 -0.2308 0.0699 0.042 Uiso 1 1 calc R . .
H14D H 0.3731 -0.1425 0.0137 0.042 Uiso 1 1 calc R . .
C143 C 0.4536(3) 0.0207(8) 0.0631(4) 0.0284(16) Uani 1 1 d . . .
H14E H 0.4691 0.1046 0.0870 0.043 Uiso 1 1 calc R . .
H14F H 0.4372 0.0387 0.0095 0.043 Uiso 1 1 calc R . .
H14G H 0.4804 -0.0483 0.0653 0.043 Uiso 1 1 calc R . .
Au2 Au 0.166625(10) 0.36176(2) 0.170167(15) 0.01869(5) Uani 1 1 d . . .
Cl2 Cl 0.18623(8) 0.3185(2) 0.05428(10) 0.0330(4) Uani 1 1 d . . .
N21 N 0.1138(2) 0.4993(5) 0.2791(4) 0.0215(12) Uani 1 1 d . . .
N22 N 0.1632(2) 0.3436(5) 0.3378(3) 0.0184(11) Uani 1 1 d . . .
N23 N 0.1199(2) 0.1011(5) 0.3093(3) 0.0161(10) Uani 1 1 d . . .
C201 C 0.1479(3) 0.4028(6) 0.2689(4) 0.0169(12) Uani 1 1 d . . .
C202 C 0.1085(3) 0.4996(7) 0.3540(4) 0.0261(16) Uani 1 1 d . . .
H20A H 0.0871 0.5582 0.3756 0.031 Uiso 1 1 calc R . .
C203 C 0.1392(3) 0.4018(7) 0.3910(4) 0.0219(14) Uani 1 1 d . . .
H20B H 0.1436 0.3775 0.4434 0.026 Uiso 1 1 calc R . .
C204 C 0.1968(2) 0.2266(6) 0.3537(4) 0.0177(12) Uani 1 1 d . . .
H20C H 0.2162 0.2304 0.4074 0.021 Uiso 1 1 calc R . .
H20D H 0.2219 0.2292 0.3202 0.021 Uiso 1 1 calc R . .
C205 C 0.1665(3) 0.0932(5) 0.3403(3) 0.0132(11) Uani 1 1 d . . .
C206 C 0.0867(3) 0.5906(8) 0.2200(5) 0.0340(18) Uani 1 1 d . . .
H20E H 0.0967 0.5710 0.1716 0.051 Uiso 1 1 calc R . .
H20F H 0.0955 0.6848 0.2350 0.051 Uiso 1 1 calc R . .
H20G H 0.0496 0.5776 0.2137 0.051 Uiso 1 1 calc R . .
C211 C 0.1988(3) -0.0311(6) 0.3669(4) 0.0166(12) Uani 1 1 d . . .
C212 C 0.1847(3) -0.1594(7) 0.3352(4) 0.0244(15) Uani 1 1 d . . .
H21A H 0.1550 -0.1683 0.2954 0.029 Uiso 1 1 calc R . .
C213 C 0.2136(3) -0.2728(7) 0.3614(5) 0.0286(16) Uani 1 1 d . . .
H21B H 0.2031 -0.3589 0.3396 0.034 Uiso 1 1 calc R . .
C214 C 0.2567(3) -0.2633(7) 0.4178(4) 0.0275(16) Uani 1 1 d . . .
H21C H 0.2760 -0.3424 0.4356 0.033 Uiso 1 1 calc R . .
C215 C 0.2723(3) -0.1376(8) 0.4491(4) 0.0310(17) Uani 1 1 d . . .
H21D H 0.3027 -0.1299 0.4878 0.037 Uiso 1 1 calc R . .
C216 C 0.2434(3) -0.0229(7) 0.4238(4) 0.0246(15) Uani 1 1 d . . .
H21E H 0.2543 0.0629 0.4457 0.029 Uiso 1 1 calc R . .
C221 C 0.0828(2) -0.0028(6) 0.2914(4) 0.0174(13) Uani 1 1 d . . .
C222 C 0.0609(3) -0.0244(6) 0.2140(4) 0.0186(13) Uani 1 1 d . . .
C223 C 0.0186(3) -0.1120(7) 0.1957(4) 0.0234(15) Uani 1 1 d . . .
H22A H 0.0038 -0.1297 0.1434 0.028 Uiso 1 1 calc R . .
C224 C -0.0018(3) -0.1728(7) 0.2513(5) 0.0263(15) Uani 1 1 d . . .
H22B H -0.0311 -0.2300 0.2376 0.032 Uiso 1 1 calc R . .
C225 C 0.0207(3) -0.1501(7) 0.3279(4) 0.0237(14) Uani 1 1 d . . .
H22C H 0.0066 -0.1932 0.3662 0.028 Uiso 1 1 calc R . .
C226 C 0.0634(3) -0.0656(6) 0.3501(4) 0.0195(13) Uani 1 1 d . . .
C231 C 0.0832(3) 0.0476(7) 0.1535(4) 0.0222(14) Uani 1 1 d . . .
H23A H 0.0913 0.1428 0.1716 0.027 Uiso 1 1 calc R . .
C232 C 0.1335(3) -0.0173(8) 0.1435(4) 0.0308(17) Uani 1 1 d . . .
H23B H 0.1575 -0.0228 0.1933 0.046 Uiso 1 1 calc R . .
H23C H 0.1486 0.0380 0.1085 0.046 Uiso 1 1 calc R . .
H23D H 0.1266 -0.1089 0.1223 0.046 Uiso 1 1 calc R . .
C233 C 0.0467(3) 0.0558(8) 0.0753(5) 0.0347(19) Uani 1 1 d . . .
H23E H 0.0143 0.0979 0.0807 0.052 Uiso 1 1 calc R . .
H23F H 0.0399 -0.0358 0.0542 0.052 Uiso 1 1 calc R . .
H23G H 0.0623 0.1106 0.0407 0.052 Uiso 1 1 calc R . .
C241 C 0.0843(3) -0.0322(7) 0.4337(4) 0.0223(14) Uani 1 1 d . . .
H24A H 0.1203 0.0006 0.4386 0.027 Uiso 1 1 calc R . .
C242 C 0.0860(4) -0.1532(8) 0.4870(4) 0.039(2) Uani 1 1 d . . .
H24B H 0.1062 -0.2262 0.4707 0.058 Uiso 1 1 calc R . .
H24C H 0.0510 -0.1855 0.4851 0.058 Uiso 1 1 calc R . .
H24D H 0.1019 -0.1259 0.5394 0.058 Uiso 1 1 calc R . .
C243 C 0.0529(3) 0.0858(8) 0.4570(5) 0.0349(18) Uani 1 1 d . . .
H24E H 0.0531 0.1625 0.4222 0.052 Uiso 1 1 calc R . .
H24F H 0.0683 0.1139 0.5095 0.052 Uiso 1 1 calc R . .
H24G H 0.0175 0.0560 0.4541 0.052 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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C101 Au1 Cl1 178.8(2) . . ?
C101 N11 C102 111.1(6) . . ?
C101 N11 C106 125.0(6) . . ?
C102 N11 C106 123.9(6) . . ?
C101 N12 C103 110.8(6) . . ?
C101 N12 C104 124.6(6) . . ?
C103 N12 C104 123.6(6) . . ?
C105 N13 C121 124.3(5) . . ?
N12 C101 N11 104.9(6) . . ?
N12 C101 Au1 128.2(5) . . ?
N11 C101 Au1 126.8(5) . . ?
C103 C102 N11 106.3(6) . . ?
C103 C102 H10A 126.9 . . ?
N11 C102 H10A 126.9 . . ?
C102 C103 N12 106.9(6) . . ?
C102 C103 H10B 126.5 . . ?
N12 C103 H10B 126.5 . . ?
N12 C104 C105 113.0(5) . . ?
N12 C104 H10C 109.0 . . ?
C105 C104 H10C 109.0 . . ?
N12 C104 H10D 109.0 . . ?
C105 C104 H10D 109.0 . . ?
H10C C104 H10D 107.8 . . ?
N13 C105 C111 129.3(6) . . ?
N13 C105 C104 115.3(5) . . ?
C111 C105 C104 115.5(6) . . ?
N11 C106 H10E 109.5 . . ?
N11 C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
N11 C106 H10G 109.5 . . ?
H10E C106 H10G 109.5 . . ?
H10F C106 H10G 109.5 . . ?
C116 C111 C112 118.9(6) . . ?
C116 C111 C105 120.6(6) . . ?
C112 C111 C105 120.5(6) . . ?
C113 C112 C111 120.8(7) . . ?
C113 C112 H11A 119.6 . . ?
C111 C112 H11A 119.6 . . ?
C114 C113 C112 119.8(7) . . ?
C114 C113 H11B 120.1 . . ?
C112 C113 H11B 120.1 . . ?
C115 C114 C113 120.8(7) . . ?
C115 C114 H11C 119.6 . . ?
C113 C114 H11C 119.6 . . ?
C114 C115 C116 119.7(8) . . ?
C114 C115 H11D 120.2 . . ?
C116 C115 H11D 120.2 . . ?
C111 C116 C115 120.0(7) . . ?
C111 C116 H11E 120.0 . . ?
C115 C116 H11E 120.0 . . ?
C126 C121 C122 120.9(6) . . ?
C126 C121 N13 121.3(6) . . ?
C122 C121 N13 117.2(6) . . ?
C123 C122 C121 118.6(6) . . ?
C123 C122 C131 121.1(6) . . ?
C121 C122 C131 120.2(6) . . ?
C124 C123 C122 120.8(6) . . ?
C124 C123 H12A 119.6 . . ?
C122 C123 H12A 119.6 . . ?
C125 C124 C123 120.3(6) . . ?
C125 C124 H12B 119.8 . . ?
C123 C124 H12B 119.8 . . ?
C124 C125 C126 121.4(6) . . ?
C124 C125 H12C 119.3 . . ?
C126 C125 H12C 119.3 . . ?
C121 C126 C125 117.9(6) . . ?
C121 C126 C141 121.6(6) . . ?
C125 C126 C141 120.4(6) . . ?
C132 C131 C133 110.6(6) . . ?
C132 C131 C122 113.1(6) . . ?
C133 C131 C122 110.8(6) . . ?
C132 C131 H13A 107.4 . . ?
C133 C131 H13A 107.4 . . ?
C122 C131 H13A 107.4 . . ?
C131 C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C132 H13D 109.5 . . ?
H13B C132 H13D 109.5 . . ?
H13C C132 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
H13E C133 H13G 109.5 . . ?
H13F C133 H13G 109.5 . . ?
C126 C141 C142 110.9(6) . . ?
C126 C141 C143 112.1(6) . . ?
C142 C141 C143 108.9(6) . . ?
C126 C141 H14A 108.3 . . ?
C142 C141 H14A 108.3 . . ?
C143 C141 H14A 108.3 . . ?
C141 C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C142 H14D 109.5 . . ?
H14B C142 H14D 109.5 . . ?
H14C C142 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C143 H14G 109.5 . . ?
H14E C143 H14G 109.5 . . ?
H14F C143 H14G 109.5 . . ?
C201 Au2 Cl2 178.3(2) . . ?
C201 N21 C202 110.2(6) . . ?
C201 N21 C206 125.2(6) . . ?
C202 N21 C206 124.5(6) . . ?
C201 N22 C203 111.0(6) . . ?
C201 N22 C204 125.1(6) . . ?
C203 N22 C204 123.6(6) . . ?
C205 N23 C221 129.5(5) . . ?
N22 C201 N21 105.0(6) . . ?
N22 C201 Au2 130.2(5) . . ?
N21 C201 Au2 124.8(5) . . ?
C203 C202 N21 107.4(6) . . ?
C203 C202 H20A 126.3 . . ?
N21 C202 H20A 126.3 . . ?
C202 C203 N22 106.4(6) . . ?
C202 C203 H20B 126.8 . . ?
N22 C203 H20B 126.8 . . ?
N22 C204 C205 111.5(5) . . ?
N22 C204 H20C 109.3 . . ?
C205 C204 H20C 109.3 . . ?
N22 C204 H20D 109.3 . . ?
C205 C204 H20D 109.3 . . ?
H20C C204 H20D 108.0 . . ?
N23 C205 C211 129.5(5) . . ?
N23 C205 C204 117.2(5) . . ?
C211 C205 C204 113.4(5) . . ?
N21 C206 H20E 109.5 . . ?
N21 C206 H20F 109.5 . . ?
H20E C206 H20F 109.5 . . ?
N21 C206 H20G 109.5 . . ?
H20E C206 H20G 109.5 . . ?
H20F C206 H20G 109.5 . . ?
C216 C211 C212 117.4(6) . . ?
C216 C211 C205 121.5(6) . . ?
C212 C211 C205 121.0(6) . . ?
C213 C212 C211 120.7(7) . . ?
C213 C212 H21A 119.6 . . ?
C211 C212 H21A 119.6 . . ?
C214 C213 C212 121.1(7) . . ?
C214 C213 H21B 119.4 . . ?
C212 C213 H21B 119.4 . . ?
C213 C214 C215 119.6(7) . . ?
C213 C214 H21C 120.2 . . ?
C215 C214 H21C 120.2 . . ?
C214 C215 C216 119.9(7) . . ?
C214 C215 H21D 120.1 . . ?
C216 C215 H21D 120.1 . . ?
C215 C216 C211 121.2(7) . . ?
C215 C216 H21E 119.4 . . ?
C211 C216 H21E 119.4 . . ?
C222 C221 C226 122.0(6) . . ?
C222 C221 N23 117.2(6) . . ?
C226 C221 N23 120.0(6) . . ?
C221 C222 C223 117.9(7) . . ?
C221 C222 C231 119.4(6) . . ?
C223 C222 C231 122.7(6) . . ?
C224 C223 C222 121.7(7) . . ?
C224 C223 H22A 119.2 . . ?
C222 C223 H22A 119.2 . . ?
C223 C224 C225 119.4(6) . . ?
C223 C224 H22B 120.3 . . ?
C225 C224 H22B 120.3 . . ?
C224 C225 C226 121.9(7) . . ?
C224 C225 H22C 119.1 . . ?
C226 C225 H22C 119.1 . . ?
C225 C226 C221 117.1(6) . . ?
C225 C226 C241 120.9(6) . . ?
C221 C226 C241 121.7(6) . . ?
C222 C231 C233 114.0(6) . . ?
C222 C231 C232 112.1(6) . . ?
C233 C231 C232 108.5(6) . . ?
C222 C231 H23A 107.3 . . ?
C233 C231 H23A 107.3 . . ?
C232 C231 H23A 107.3 . . ?
C231 C232 H23B 109.5 . . ?
C231 C232 H23C 109.5 . . ?
H23B C232 H23C 109.5 . . ?
C231 C232 H23D 109.5 . . ?
H23B C232 H23D 109.5 . . ?
H23C C232 H23D 109.5 . . ?
C231 C233 H23E 109.5 . . ?
C231 C233 H23F 109.5 . . ?
H23E C233 H23F 109.5 . . ?
C231 C233 H23G 109.5 . . ?
H23E C233 H23G 109.5 . . ?
H23F C233 H23G 109.5 . . ?
C226 C241 C242 113.8(6) . . ?
C226 C241 C243 109.0(6) . . ?
C242 C241 C243 111.5(6) . . ?
C226 C241 H24A 107.4 . . ?
C242 C241 H24A 107.4 . . ?
C243 C241 H24A 107.4 . . ?
C241 C242 H24B 109.5 . . ?
C241 C242 H24C 109.5 . . ?
H24B C242 H24C 109.5 . . ?
C241 C242 H24D 109.5 . . ?
H24B C242 H24D 109.5 . . ?
H24C C242 H24D 109.5 . . ?
C241 C243 H24E 109.5 . . ?
C241 C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C241 C243 H24G 109.5 . . ?
H24E C243 H24G 109.5 . . ?
H24F C243 H24G 109.5 . . ?
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 C101 1.978(7) . ?
Au1 Cl1 2.2836(17) . ?
N11 C101 1.353(9) . ?
N11 C102 1.382(10) . ?
N11 C106 1.463(9) . ?
N12 C101 1.345(9) . ?
N12 C103 1.385(9) . ?
N12 C104 1.455(8) . ?
N13 C105 1.283(9) . ?
N13 C121 1.419(8) . ?
C102 C103 1.350(11) . ?
C102 H10A 0.9500 . ?
C103 H10B 0.9500 . ?
C104 C105 1.530(9) . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C105 C111 1.462(9) . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C111 C116 1.389(10) . ?
C111 C112 1.400(9) . ?
C112 C113 1.385(9) . ?
C112 H11A 0.9500 . ?
C113 C114 1.378(11) . ?
C113 H11B 0.9500 . ?
C114 C115 1.377(12) . ?
C114 H11C 0.9500 . ?
C115 C116 1.408(10) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?
C121 C126 1.403(9) . ?
C121 C122 1.419(9) . ?
C122 C123 1.392(9) . ?
C122 C131 1.529(9) . ?
C123 C124 1.380(10) . ?
C123 H12A 0.9500 . ?
C124 C125 1.377(10) . ?
C124 H12B 0.9500 . ?
C125 C126 1.404(9) . ?
C125 H12C 0.9500 . ?
C126 C141 1.516(9) . ?
C131 C132 1.526(10) . ?
C131 C133 1.529(9) . ?
C131 H13A 1.0000 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C141 C142 1.536(9) . ?
C141 C143 1.536(10) . ?
C141 H14A 1.0000 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
Au2 C201 1.978(7) . ?
Au2 Cl2 2.2863(19) . ?
N21 C201 1.357(8) . ?
N21 C202 1.378(10) . ?
N21 C206 1.457(9) . ?
N22 C201 1.346(8) . ?
N22 C203 1.382(8) . ?
N22 C204 1.451(8) . ?
N23 C205 1.250(8) . ?
N23 C221 1.412(8) . ?
C202 C203 1.342(10) . ?
C202 H20A 0.9500 . ?
C203 H20B 0.9500 . ?
C204 C205 1.535(8) . ?
C204 H20C 0.9900 . ?
C204 H20D 0.9900 . ?
C205 C211 1.515(9) . ?
C206 H20E 0.9800 . ?
C206 H20F 0.9800 . ?
C206 H20G 0.9800 . ?
C211 C216 1.391(9) . ?
C211 C212 1.403(9) . ?
C212 C213 1.380(9) . ?
C212 H21A 0.9500 . ?
C213 C214 1.360(11) . ?
C213 H21B 0.9500 . ?
C214 C215 1.387(11) . ?
C214 H21C 0.9500 . ?
C215 C216 1.388(10) . ?
C215 H21D 0.9500 . ?
C216 H21E 0.9500 . ?
C221 C222 1.399(9) . ?
C221 C226 1.410(9) . ?
C222 C223 1.402(9) . ?
C222 C231 1.520(10) . ?
C223 C224 1.372(11) . ?
C223 H22A 0.9500 . ?
C224 C225 1.392(11) . ?
C224 H22B 0.9500 . ?
C225 C226 1.398(9) . ?
C225 H22C 0.9500 . ?
C226 C241 1.515(10) . ?
C231 C233 1.527(10) . ?
C231 C232 1.531(10) . ?
C231 H23A 1.0000 . ?
C232 H23B 0.9800 . ?
C232 H23C 0.9800 . ?
C232 H23D 0.9800 . ?
C233 H23E 0.9800 . ?
C233 H23F 0.9800 . ?
C233 H23G 0.9800 . ?
C241 C242 1.521(10) . ?
C241 C243 1.541(10) . ?
C241 H24A 1.0000 . ?
C242 H24B 0.9800 . ?
C242 H24C 0.9800 . ?
C242 H24D 0.9800 . ?
C243 H24E 0.9800 . ?
C243 H24F 0.9800 . ?
C243 H24G 0.9800 . ?
