#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/12/7051202.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_7051202
loop_
_publ_author_name
'Pawel Uznanski'
'Catherine Amiens'
'Manuel Bardaji'
'Bruno Donnadieu'
'Yannick Coppel'
'Bruno Chaudret'
'Antonio Laguna'
_publ_section_title
;
 Oxidation of photochromic spirooxazines by coinage metal cations. Part
 II. Oxidation by gold(III) compounds and synthesis of gold colloids
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              1495
_journal_page_last               1499
_journal_paper_doi               10.1039/b105447n
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C22 H18 Au Cl3 N O'
_chemical_formula_weight         629.70
_space_group_IT_number           2
_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                114.178(13)
_cell_angle_beta                 97.965(15)
_cell_angle_gamma                98.965(14)
_cell_formula_units_Z            4
_cell_length_a                   12.5891(16)
_cell_length_b                   13.6746(15)
_cell_length_c                   14.2577(18)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      48.1
_cell_measurement_theta_min      3.5
_cell_volume                     2155.3(6)
_computing_cell_refinement
;
Stoe and Cie (1996) IPDS Manual. Version 2.75 Stoe and Cie, Darmstadt, 
Germany
;
_computing_data_collection
;
Stoe and Cie (1996) IPDS Manual. Version 2.75 Stoe and Cie, Darmstadt, 
Germany
;
_computing_data_reduction
;
Stoe and Cie (1996) IPDS Manual. Version 2.75 Stoe and Cie, Darmstadt, 
Germany
;
_computing_molecular_graphics
;
Zsolnai,L.(1997). ZORTEP.Molecular Graphics Program.University of Heidelberg,
Germany.
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., 
Polidori, G.  & Camalli, M. (1994) SIR92 - a program for automatic solution of 
crystal structures by direct methods. J. Appl. Cryst. (27), 435.
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type
;
Stoe and Cie (1996) IPDS Manual. Version 2.75. Stoe and Cie, Darmstadt, 
Germany
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15984
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    7.214
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.080
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                3664
_reflns_number_total             5839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105447n.txt
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_cell_volume        2155.3(5)
_cod_original_formula_sum        C22H18NOAuCl3
_cod_database_code               7051202
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
Cl1A Cl 0.6726(2) 0.9248(3) 0.5444(2) 0.0654(10) Uani 1 1 d . . .
O1A O 1.3212(5) 1.1678(6) 0.9547(5) 0.0392(18) Uani 1 1 d . . .
N1A N 1.3238(6) 1.2540(7) 0.8493(6) 0.031(2) Uani 1 1 d . . .
N2A N 1.0998(7) 1.0420(7) 0.8333(7) 0.040(2) Uani 1 1 d . . .
C1A C 1.2683(7) 1.1850(9) 0.8736(7) 0.030(2) Uani 1 1 d . . .
C2A C 1.4257(7) 1.2893(9) 0.9196(8) 0.033(2) Uani 1 1 d . . .
C3A C 1.5216(7) 1.3626(8) 0.9289(7) 0.036(3) Uani 1 1 d . . .
C4A C 1.5316(8) 1.4193(8) 0.8654(8) 0.036(2) Uani 1 1 d . . .
H4A H 1.4705 1.4071 0.8114 0.043 Uiso 1 1 calc R . .
C5A C 1.6274(8) 1.4908(8) 0.8808(7) 0.039(3) Uani 1 1 d . . .
H5A H 1.6325 1.5291 0.8385 0.047 Uiso 1 1 calc R . .
C6A C 1.7194(8) 1.5084(9) 0.9593(8) 0.042(3) Uani 1 1 d . . .
H6A H 1.7870 1.5569 0.9687 0.050 Uiso 1 1 calc R . .
C7A C 1.7108(8) 1.4554(9) 1.0215(8) 0.046(3) Uani 1 1 d . . .
H7A H 1.7728 1.4687 1.0750 0.055 Uiso 1 1 calc R . .
C8A C 1.6120(8) 1.3812(9) 1.0086(8) 0.034(3) Uani 1 1 d . . .
C9A C 1.6026(8) 1.3273(9) 1.0745(8) 0.044(3) Uani 1 1 d . . .
H9A H 1.6652 1.3422 1.1282 0.052 Uiso 1 1 calc R . .
C10A C 1.5094(8) 1.2553(10) 1.0658(8) 0.048(3) Uani 1 1 d . . .
H10A H 1.5042 1.2206 1.1112 0.057 Uiso 1 1 calc R . .
C11A C 1.4225(8) 1.2374(9) 0.9845(7) 0.034(2) Uani 1 1 d . . .
C12A C 1.1570(8) 1.1209(9) 0.8194(8) 0.035(3) Uani 1 1 d . . .
C13A C 0.9903(8) 1.0005(9) 0.7656(8) 0.036(3) Uani 1 1 d . . .
C14A C 0.9088(10) 0.9183(10) 0.7562(9) 0.056(3) Uani 1 1 d . . .
H14A H 0.9180 0.8781 0.7964 0.067 Uiso 1 1 calc R . .
C15A C 0.8106(9) 0.8952(10) 0.6847(9) 0.059(3) Uani 1 1 d . . .
H15A H 0.7516 0.8363 0.6736 0.071 Uiso 1 1 calc R . .
C16A C 0.7978(7) 0.9555(10) 0.6308(8) 0.048(3) Uani 1 1 d . . .
C17A C 0.8834(7) 1.0381(8) 0.6394(7) 0.034(2) Uani 1 1 d . . .
H17A H 0.8742 1.0786 0.5996 0.041 Uiso 1 1 calc R . .
C18A C 0.9831(7) 1.0595(8) 0.7082(8) 0.033(2) Uani 1 1 d . . .
C19A C 1.0884(7) 1.1424(8) 0.7341(7) 0.032(2) Uani 1 1 d . . .
C20A C 1.1397(7) 1.1146(8) 0.6377(7) 0.037(2) Uani 1 1 d . . .
H20A H 1.1479 1.0384 0.6113 0.055 Uiso 1 1 calc R . .
H20B H 1.2123 1.1649 0.6578 0.055 Uiso 1 1 calc R . .
H20C H 1.0917 1.1227 0.5823 0.055 Uiso 1 1 calc R . .
C21A C 1.0751(7) 1.2611(8) 0.7795(7) 0.032(2) Uani 1 1 d . . .
H21A H 1.0484 1.2781 0.8445 0.049 Uiso 1 1 calc R . .
H21B H 1.0218 1.2696 0.7280 0.049 Uiso 1 1 calc R . .
H21C H 1.1465 1.3116 0.7951 0.049 Uiso 1 1 calc R . .
C22A C 1.1347(9) 0.9953(10) 0.9064(9) 0.053(3) Uani 1 1 d . . .
H22A H 1.0891 0.9206 0.8812 0.079 Uiso 1 1 calc R . .
H22B H 1.1258 1.0419 0.9770 0.079 Uiso 1 1 calc R . .
H22C H 1.2123 0.9924 0.9094 0.079 Uiso 1 1 calc R . .
Au1A Au 0.78072(3) 0.71535(4) 0.83447(3) 0.04122(15) Uani 1 1 d . . .
Cl2A Cl 0.6248(2) 0.6862(3) 0.7181(2) 0.0577(8) Uani 1 1 d . . .
Cl3A Cl 0.9372(2) 0.7492(3) 0.9526(2) 0.0574(8) Uani 1 1 d . . .
Au1B Au 1.13276(3) 0.75672(4) 0.63869(3) 0.04095(15) Uani 1 1 d . . .
Cl1B Cl 1.2831(2) 0.4216(3) 0.6766(2) 0.0589(8) Uani 1 1 d . . .
Cl2B Cl 1.0949(2) 0.7920(2) 0.4979(2) 0.0526(7) Uani 1 1 d . . .
Cl3B Cl 1.1666(2) 0.7174(3) 0.7768(2) 0.0679(9) Uani 1 1 d . . .
O1B O 1.2075(5) 0.7022(6) 0.2365(6) 0.0445(19) Uani 1 1 d . . .
N1B N 1.3863(7) 0.7765(8) 0.3270(7) 0.045(2) Uani 1 1 d . . .
N2B N 1.1902(7) 0.5683(7) 0.3495(6) 0.037(2) Uani 1 1 d . . .
C1B C 1.2948(9) 0.7098(9) 0.3111(8) 0.044(3) Uani 1 1 d . . .
C2B C 1.3622(7) 0.8163(8) 0.2534(7) 0.031(2) Uani 1 1 d . . .
C3B C 1.4311(8) 0.8932(9) 0.2293(8) 0.046(3) Uani 1 1 d . . .
C4B C 1.5440(7) 0.9403(9) 0.2786(8) 0.042(3) Uani 1 1 d . . .
H4B H 1.5770 0.9250 0.3335 0.050 Uiso 1 1 calc R . .
C5B C 1.6057(8) 1.0075(9) 0.2474(9) 0.049(3) Uani 1 1 d . . .
H5B H 1.6827 1.0348 0.2772 0.059 Uiso 1 1 calc R . .
C6B C 1.5561(9) 1.0365(10) 0.1721(9) 0.056(3) Uani 1 1 d . . .
H6B H 1.5987 1.0865 0.1533 0.068 Uiso 1 1 calc R . .
C7B C 1.4451(9) 0.9927(10) 0.1243(9) 0.053(3) Uani 1 1 d . . .
H7B H 1.4116 1.0132 0.0734 0.063 Uiso 1 1 calc R . .
C8B C 1.3830(8) 0.9189(10) 0.1507(8) 0.046(3) Uani 1 1 d . . .
C9B C 1.2653(8) 0.8663(11) 0.0964(9) 0.057(3) Uani 1 1 d . . .
H9B H 1.2332 0.8857 0.0440 0.068 Uiso 1 1 calc R . .
C10B C 1.2043(9) 0.7956(10) 0.1168(8) 0.049(3) Uani 1 1 d . . .
H10B H 1.1298 0.7613 0.0795 0.059 Uiso 1 1 calc R . .
C11B C 1.2551(8) 0.7719(10) 0.1984(8) 0.044(3) Uani 1 1 d . . .
C12B C 1.2784(8) 0.6431(9) 0.3696(8) 0.036(3) Uani 1 1 d . . .
C13B C 1.1995(7) 0.5217(9) 0.4230(7) 0.033(3) Uani 1 1 d . . .
C14B C 1.1233(8) 0.4426(9) 0.4266(8) 0.040(3) Uani 1 1 d . . .
H14B H 1.0545 0.4094 0.3769 0.048 Uiso 1 1 calc R . .
C15B C 1.1518(7) 0.4127(9) 0.5077(8) 0.042(3) Uani 1 1 d . . .
H15B H 1.1015 0.3581 0.5149 0.051 Uiso 1 1 calc R . .
C16B C 1.2535(7) 0.4627(9) 0.5773(8) 0.037(3) Uani 1 1 d . . .
C17B C 1.3321(7) 0.5423(9) 0.5719(8) 0.036(3) Uani 1 1 d . . .
H17B H 1.4015 0.5751 0.6206 0.043 Uiso 1 1 calc R . .
C18B C 1.3030(7) 0.5708(8) 0.4912(7) 0.033(2) Uani 1 1 d . . .
C19B C 1.3657(7) 0.6545(9) 0.4594(8) 0.035(3) Uani 1 1 d . . .
C20B C 1.4673(7) 0.6180(9) 0.4236(8) 0.041(3) Uani 1 1 d . . .
H20D H 1.5189 0.6207 0.4833 0.061 Uiso 1 1 calc R . .
H20E H 1.5033 0.6674 0.3973 0.061 Uiso 1 1 calc R . .
H20F H 1.4452 0.5424 0.3672 0.061 Uiso 1 1 calc R . .
C21B C 1.3976(8) 0.7680(9) 0.5503(8) 0.046(3) Uani 1 1 d . . .
H21D H 1.4493 0.7681 0.6085 0.069 Uiso 1 1 calc R . .
H21E H 1.3314 0.7886 0.5740 0.069 Uiso 1 1 calc R . .
H21F H 1.4329 0.8211 0.5276 0.069 Uiso 1 1 calc R . .
C22B C 1.0876(8) 0.5339(10) 0.2678(9) 0.051(3) Uani 1 1 d . . .
H22D H 1.0434 0.4640 0.2595 0.076 Uiso 1 1 calc R . .
H22E H 1.1064 0.5243 0.2006 0.076 Uiso 1 1 calc R . .
H22F H 1.0452 0.5906 0.2892 0.076 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'
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
C11A O1A C1A 102.6(7) . . ?
C1A N1A C2A 103.4(7) . . ?
C12A N2A C13A 111.2(8) . . ?
C12A N2A C22A 128.0(9) . . ?
C13A N2A C22A 120.9(9) . . ?
N1A C1A O1A 116.8(8) . . ?
N1A C1A C12A 124.9(9) . . ?
O1A C1A C12A 118.3(9) . . ?
C11A C2A N1A 109.1(9) . . ?
C11A C2A C3A 121.1(9) . . ?
N1A C2A C3A 129.9(9) . . ?
C2A C3A C8A 116.1(9) . . ?
C2A C3A C4A 124.5(9) . . ?
C8A C3A C4A 119.4(9) . . ?
C5A C4A C3A 120.7(9) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C4A C5A C6A 120.3(10) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C7A C6A C5A 119.6(10) . . ?
C7A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C6A C7A C8A 121.8(9) . . ?
C6A C7A H7A 119.1 . . ?
C8A C7A H7A 119.1 . . ?
C3A C8A C7A 118.1(9) . . ?
C3A C8A C9A 120.1(10) . . ?
C7A C8A C9A 121.7(9) . . ?
C10A C9A C8A 124.2(8) . . ?
C10A C9A H9A 117.9 . . ?
C8A C9A H9A 117.9 . . ?
C9A C10A C11A 113.9(10) . . ?
C9A C10A H10A 123.1 . . ?
C11A C10A H10A 123.1 . . ?
O1A C11A C2A 108.2(8) . . ?
O1A C11A C10A 127.2(9) . . ?
C2A C11A C10A 124.6(10) . . ?
N2A C12A C1A 128.0(9) . . ?
N2A C12A C19A 110.6(8) . . ?
C1A C12A C19A 121.4(9) . . ?
C14A C13A C18A 124.4(10) . . ?
C14A C13A N2A 128.5(10) . . ?
C18A C13A N2A 107.1(9) . . ?
C13A C14A C15A 116.6(11) . . ?
C13A C14A H14A 121.7 . . ?
C15A C14A H14A 121.7 . . ?
C16A C15A C14A 120.9(10) . . ?
C16A C15A H15A 119.5 . . ?
C14A C15A H15A 119.5 . . ?
C15A C16A C17A 121.8(10) . . ?
C15A C16A Cl1A 119.0(8) . . ?
C17A C16A Cl1A 119.1(9) . . ?
C16A C17A C18A 117.7(10) . . ?
C16A C17A H17A 121.2 . . ?
C18A C17A H17A 121.2 . . ?
C13A C18A C17A 118.5(9) . . ?
C13A C18A C19A 111.7(8) . . ?
C17A C18A C19A 129.8(9) . . ?
C18A C19A C21A 113.1(8) . . ?
C18A C19A C20A 110.4(8) . . ?
C21A C19A C20A 111.7(8) . . ?
C18A C19A C12A 99.4(8) . . ?
C21A C19A C12A 110.8(8) . . ?
C20A C19A C12A 110.8(8) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N2A C22A H22A 109.5 . . ?
N2A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
N2A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
Cl2A Au1A Cl3A 178.54(12) . . ?
Cl3B Au1B Cl2B 178.42(12) . . ?
C11B O1B C1B 101.9(8) . . ?
C1B N1B C2B 102.1(8) . . ?
C12B N2B C13B 110.7(8) . . ?
C12B N2B C22B 128.3(9) . . ?
C13B N2B C22B 120.9(9) . . ?
N1B C1B O1B 117.5(10) . . ?
N1B C1B C12B 123.4(10) . . ?
O1B C1B C12B 119.2(9) . . ?
C11B C2B N1B 110.8(9) . . ?
C11B C2B C3B 119.0(9) . . ?
N1B C2B C3B 130.2(9) . . ?
C8B C3B C4B 119.3(10) . . ?
C8B C3B C2B 117.2(9) . . ?
C4B C3B C2B 123.4(9) . . ?
C5B C4B C3B 120.2(10) . . ?
C5B C4B H4B 119.9 . . ?
C3B C4B H4B 119.9 . . ?
C4B C5B C6B 120.1(10) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C7B C6B C5B 120.4(11) . . ?
C7B C6B H6B 119.8 . . ?
C5B C6B H6B 119.8 . . ?
C6B C7B C8B 120.0(10) . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B C3B 119.9(10) . . ?
C7B C8B C9B 120.8(10) . . ?
C3B C8B C9B 119.3(10) . . ?
C10B C9B C8B 123.3(11) . . ?
C10B C9B H9B 118.4 . . ?
C8B C9B H9B 118.4 . . ?
C9B C10B C11B 116.3(10) . . ?
C9B C10B H10B 121.8 . . ?
C11B C10B H10B 121.8 . . ?
C2B C11B O1B 107.6(8) . . ?
C2B C11B C10B 124.8(10) . . ?
O1B C11B C10B 127.5(9) . . ?
N2B C12B C1B 124.8(9) . . ?
N2B C12B C19B 112.7(9) . . ?
C1B C12B C19B 122.5(9) . . ?
C14B C13B C18B 124.6(9) . . ?
C14B C13B N2B 127.2(8) . . ?
C18B C13B N2B 108.2(9) . . ?
C13B C14B C15B 116.1(8) . . ?
C13B C14B H14B 122.0 . . ?
C15B C14B H14B 122.0 . . ?
C16B C15B C14B 119.7(9) . . ?
C16B C15B H15B 120.1 . . ?
C14B C15B H15B 120.1 . . ?
C15B C16B C17B 123.9(9) . . ?
C15B C16B Cl1B 117.2(8) . . ?
C17B C16B Cl1B 118.9(7) . . ?
C18B C17B C16B 115.8(8) . . ?
C18B C17B H17B 122.1 . . ?
C16B C17B H17B 122.1 . . ?
C17B C18B C13B 119.9(9) . . ?
C17B C18B C19B 131.5(8) . . ?
C13B C18B C19B 108.6(8) . . ?
C12B C19B C21B 113.5(9) . . ?
C12B C19B C20B 112.4(8) . . ?
C21B C19B C20B 110.8(8) . . ?
C12B C19B C18B 99.7(8) . . ?
C21B C19B C18B 110.3(8) . . ?
C20B C19B C18B 109.5(8) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N2B C22B H22D 109.5 . . ?
N2B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
N2B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 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
Cl1A C16A 1.735(10) . ?
O1A C11A 1.362(11) . ?
O1A C1A 1.376(10) . ?
N1A C1A 1.275(12) . ?
N1A C2A 1.392(11) . ?
N2A C12A 1.302(12) . ?
N2A C13A 1.446(12) . ?
N2A C22A 1.481(12) . ?
C1A C12A 1.447(13) . ?
C2A C11A 1.378(13) . ?
C2A C3A 1.397(13) . ?
C3A C8A 1.402(12) . ?
C3A C4A 1.419(13) . ?
C4A C5A 1.356(13) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.408(12) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.360(14) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.415(14) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.418(14) . ?
C9A C10A 1.364(14) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.391(12) . ?
C10A H10A 0.9500 . ?
C12A C19A 1.547(13) . ?
C13A C14A 1.346(14) . ?
C13A C18A 1.369(13) . ?
C14A C15A 1.391(15) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.348(15) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.386(13) . ?
C17A C18A 1.391(12) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.495(12) . ?
C19A C21A 1.528(13) . ?
C19A C20A 1.531(12) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
Au1A Cl2A 2.253(3) . ?
Au1A Cl3A 2.256(3) . ?
Au1B Cl3B 2.248(3) . ?
Au1B Cl2B 2.256(3) . ?
Cl1B C16B 1.740(9) . ?
O1B C11B 1.376(12) . ?
O1B C1B 1.379(11) . ?
N1B C1B 1.282(13) . ?
N1B C2B 1.385(12) . ?
N2B C12B 1.296(12) . ?
N2B C13B 1.433(12) . ?
N2B C22B 1.479(11) . ?
C1B C12B 1.478(14) . ?
C2B C11B 1.366(13) . ?
C2B C3B 1.439(14) . ?
C3B C8B 1.395(13) . ?
C3B C4B 1.413(13) . ?
C4B C5B 1.361(14) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.393(14) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.384(14) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.386(15) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.485(14) . ?
C9B C10B 1.293(15) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.427(13) . ?
C10B H10B 0.9500 . ?
C12B C19B 1.504(13) . ?
C13B C14B 1.352(13) . ?
C13B C18B 1.391(12) . ?
C14B C15B 1.397(13) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.382(12) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.387(13) . ?
C17B C18B 1.380(12) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.544(13) . ?
C19B C21B 1.504(14) . ?
C19B C20B 1.522(12) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
