#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:54:34 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250308 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703543.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_7703543
loop_
_publ_author_name
'Levchenko, Volodymyr'
'Glessi, Cristiano'
'Øien-Ødegaard, Sigurd'
'Tilset, Mats'
_publ_section_title
;
 Organometallic chemistry in aqua regia: metal and ligand based oxidations
 of (NHC)AuCl complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3473
_journal_page_last               3479
_journal_paper_doi               10.1039/c9dt04472h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C25 H21 Au Cl3 N3 O4, C H2 Cl2'
_chemical_formula_sum            'C26 H23 Au Cl5 N3 O4'
_chemical_formula_weight         815.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-23 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.209(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.4915(14)
_cell_length_b                   15.0501(11)
_cell_length_c                   21.4077(16)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.495
_cell_measurement_theta_min      2.646
_cell_volume                     5771.7(7)
_computing_cell_refinement       'APEX3 (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'APEX3 (Bruker, 2018)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon100 area detector'
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            84147
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.545
_diffrn_reflns_theta_min         2.263
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.599
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0857 before and 0.0449 after correction. 
The Ratio of minimum to maximum transmission is 0.7214. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.082
_refine_diff_density_max         3.180
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         19243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0368P)²+10.3859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14959
_reflns_number_total             19243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04472h2.cif
_cod_data_source_block           lv67-064-ar-reintegrated_pl
_cod_depositor_comments
'Adding full bibliography for 7703541--7703546.cif.'
_cod_database_code               7703543
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.657
_shelx_estimated_absorpt_t_min   0.315
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl8(0.627) Cl9(0.373) H51A(0.627) H51B(0.627) H7(0.373) H51(0.373)
3.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C3(H3A,H3B), C51(H51A,H51B), C52(H52A,H52B)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C46(H46), C27(H27), C38(H38), C47(H47), C34(H34), C35(H35),
 C44(H44), C39(H39), C48(H48), C50(H50), C49(H49), C43(H43), C5(H5), C2(H2),
 C10(H10), C22(H22), C21(H21), C9(H9), C13(H13), C19(H19), C14(H14), C23(H23),
 C25(H25), C18(H18), C24(H24)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C33(H33A,H33B,H33C), C17(H17A,H17B,H17C), C8(H8A,H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.74507(2) 0.05289(2) 0.72726(2) 0.01615(3) Uani 1 1 d . . . . .
Cl4 Cl 0.71260(4) -0.05578(5) 0.78632(4) 0.01688(15) Uani 1 1 d . . . . .
Cl5 Cl 0.76927(5) 0.16086(5) 0.66309(5) 0.02158(17) Uani 1 1 d . . . . .
Cl6 Cl 0.84671(5) -0.02965(5) 0.73087(5) 0.02612(19) Uani 1 1 d . . . . .
O5 O 0.99913(15) 0.16469(19) 0.83789(15) 0.0303(6) Uani 1 1 d . . . . .
O8 O 0.47824(15) 0.26691(17) 0.94372(14) 0.0271(6) Uani 1 1 d . . . . .
O7 O 0.45294(14) 0.12545(17) 0.90818(14) 0.0257(6) Uani 1 1 d . . . . .
O6 O 1.04157(15) 0.07453(18) 0.92867(15) 0.0292(6) Uani 1 1 d . . . . .
N6 N 0.66678(15) 0.20653(18) 0.76000(14) 0.0160(5) Uani 1 1 d . . . . .
N4 N 0.58766(15) 0.10859(18) 0.70281(15) 0.0170(5) Uani 1 1 d . . . . .
N5 N 0.54682(16) 0.17273(19) 0.71892(15) 0.0190(6) Uani 1 1 d . . . . .
C26 C 0.66022(18) 0.1278(2) 0.72829(17) 0.0156(6) Uani 1 1 d . . . . .
C28 C 0.73636(18) 0.2564(2) 0.79811(18) 0.0179(6) Uani 1 1 d . . . . .
H28A H 0.724793 0.307466 0.821425 0.022 Uiso 1 1 calc R . . . .
H28B H 0.756808 0.279945 0.765813 0.022 Uiso 1 1 calc R . . . .
C29 C 0.79458(18) 0.1983(2) 0.85022(17) 0.0168(6) Uani 1 1 d . . . . .
C36 C 0.77865(19) 0.1517(2) 0.90027(18) 0.0178(6) Uani 1 1 d . . . . .
C30 C 0.86373(19) 0.1880(2) 0.84684(18) 0.0186(6) Uani 1 1 d . . . . .
H30 H 0.874585 0.219677 0.813428 0.022 Uiso 1 1 calc R . . . .
C31 C 0.91766(18) 0.1318(2) 0.89191(18) 0.0187(6) Uani 1 1 d . . . . .
C45 C 0.55030(19) 0.0337(2) 0.66191(18) 0.0193(7) Uani 1 1 d . . . . .
C46 C 0.5705(2) 0.0051(2) 0.60997(19) 0.0237(7) Uani 1 1 d . . . . .
H46 H 0.608116 0.035556 0.600676 0.028 Uiso 1 1 calc R . . . .
C27 C 0.59675(18) 0.2307(2) 0.75349(18) 0.0177(6) Uani 1 1 d . . . . .
H27 H 0.585845 0.283584 0.772025 0.021 Uiso 1 1 calc R . . . .
C37 C 0.70531(19) 0.1628(2) 0.90651(17) 0.0178(6) Uani 1 1 d . . . . .
C38 C 0.6852(2) 0.2454(2) 0.92466(18) 0.0200(7) Uani 1 1 d . . . . .
H38 H 0.718417 0.294391 0.933583 0.024 Uiso 1 1 calc R . . . .
C32 C 0.99217(19) 0.1199(2) 0.88917(19) 0.0213(7) Uani 1 1 d . . . . .
C47 C 0.5353(2) -0.0682(3) 0.5718(2) 0.0286(8) Uani 1 1 d . . . . .
H47 H 0.549677 -0.089327 0.536939 0.034 Uiso 1 1 calc R . . . .
C34 C 0.9012(2) 0.0842(2) 0.93980(19) 0.0220(7) Uani 1 1 d . . . . .
H34 H 0.937168 0.044762 0.969904 0.026 Uiso 1 1 calc R . . . .
C40 C 0.56756(19) 0.1843(2) 0.91639(17) 0.0183(6) Uani 1 1 d . . . . .
C41 C 0.49574(19) 0.1985(2) 0.92481(18) 0.0201(7) Uani 1 1 d . . . . .
C35 C 0.8322(2) 0.0942(2) 0.94368(19) 0.0224(7) Uani 1 1 d . . . . .
H35 H 0.821371 0.061169 0.976506 0.027 Uiso 1 1 calc R . . . .
C44 C 0.65581(19) 0.0919(2) 0.89337(18) 0.0188(7) Uani 1 1 d . . . . .
H44 H 0.669118 0.035775 0.881099 0.023 Uiso 1 1 calc R . . . .
C39 C 0.61682(19) 0.2555(2) 0.92956(18) 0.0205(7) Uani 1 1 d . . . . .
H39 H 0.603479 0.311507 0.941998 0.025 Uiso 1 1 calc R . . . .
C42 C 0.3842(2) 0.1301(3) 0.9190(2) 0.0293(8) Uani 1 1 d . . . . .
H42A H 0.352340 0.079468 0.896704 0.044 Uiso 1 1 calc GR . . . .
H42B H 0.358142 0.185566 0.899836 0.044 Uiso 1 1 calc GR . . . .
H42C H 0.395698 0.128278 0.967888 0.044 Uiso 1 1 calc GR . . . .
C48 C 0.4786(2) -0.1110(3) 0.5844(2) 0.0313(9) Uani 1 1 d . . . . .
H48 H 0.454221 -0.161085 0.558008 0.038 Uiso 1 1 calc R . . . .
C50 C 0.4939(2) -0.0074(2) 0.6747(2) 0.0257(8) Uani 1 1 d . . . . .
H50 H 0.479845 0.013858 0.709755 0.031 Uiso 1 1 calc R . . . .
C49 C 0.4579(2) -0.0804(3) 0.6355(2) 0.0329(9) Uani 1 1 d . . . . .
H49 H 0.419013 -0.109357 0.643880 0.040 Uiso 1 1 calc R . . . .
C43 C 0.58654(19) 0.1022(2) 0.89806(18) 0.0193(7) Uani 1 1 d . . . . .
H43 H 0.552881 0.053623 0.888787 0.023 Uiso 1 1 calc R . . . .
C33 C 1.0712(2) 0.1573(3) 0.8334(3) 0.0399(11) Uani 1 1 d . . . . .
H33A H 1.070156 0.189931 0.793398 0.060 Uiso 1 1 calc GR . . . .
H33B H 1.082212 0.094572 0.829223 0.060 Uiso 1 1 calc GR . . . .
H33C H 1.109819 0.182376 0.874402 0.060 Uiso 1 1 calc GR . . . .
Au1 Au 0.26636(2) 0.43527(2) 0.79542(2) 0.01604(3) Uani 1 1 d . . . . .
Cl1 Cl 0.28742(5) 0.53590(5) 0.72435(4) 0.01822(15) Uani 1 1 d . . . . .
Cl2 Cl 0.25150(5) 0.33244(5) 0.86870(5) 0.02199(17) Uani 1 1 d . . . . .
Cl3 Cl 0.16498(5) 0.51475(5) 0.79537(6) 0.0293(2) Uani 1 1 d . . . . .
O1 O 0.01296(14) 0.31267(17) 0.69893(14) 0.0256(6) Uani 1 1 d . . . . .
O3 O 0.54384(14) 0.34732(17) 0.60262(14) 0.0273(6) Uani 1 1 d . . . . .
O4 O 0.51229(16) 0.21082(18) 0.55745(15) 0.0302(6) Uani 1 1 d . . . . .
O2 O -0.03789(15) 0.38792(18) 0.60092(15) 0.0297(6) Uani 1 1 d . . . . .
N1 N 0.42241(15) 0.38654(18) 0.81069(15) 0.0171(5) Uani 1 1 d . . . . .
N3 N 0.34506(15) 0.28240(17) 0.76327(14) 0.0162(5) Uani 1 1 d . . . . .
N2 N 0.46296(15) 0.32242(19) 0.79370(15) 0.0181(6) Uani 1 1 d . . . . .
C1 C 0.35115(18) 0.3630(2) 0.79205(17) 0.0163(6) Uani 1 1 d . . . . .
C3 C 0.27596(19) 0.2286(2) 0.73236(18) 0.0193(7) Uani 1 1 d . . . . .
H3A H 0.259146 0.209617 0.768299 0.023 Uiso 1 1 calc R . . . .
H3B H 0.286800 0.174632 0.711459 0.023 Uiso 1 1 calc R . . . .
C4 C 0.21412(19) 0.2810(2) 0.67868(18) 0.0180(6) Uani 1 1 d . . . . .
C11 C 0.22507(19) 0.3213(2) 0.62403(18) 0.0187(6) Uani 1 1 d . . . . .
C5 C 0.14670(19) 0.2903(2) 0.68534(18) 0.0181(6) Uani 1 1 d . . . . .
H5 H 0.139726 0.262564 0.722277 0.022 Uiso 1 1 calc R . . . .
C12 C 0.29612(19) 0.3102(2) 0.61369(17) 0.0182(6) Uani 1 1 d . . . . .
C2 C 0.41375(19) 0.2611(2) 0.76493(17) 0.0181(6) Uani 1 1 d . . . . .
H2 H 0.424384 0.207470 0.747070 0.022 Uiso 1 1 calc R . . . .
C20 C 0.45857(19) 0.4663(2) 0.84501(18) 0.0186(6) Uani 1 1 d . . . . .
C10 C 0.1674(2) 0.3735(2) 0.57838(19) 0.0224(7) Uani 1 1 d . . . . .
H10 H 0.174617 0.402993 0.542196 0.027 Uiso 1 1 calc R . . . .
C6 C 0.08857(19) 0.3402(2) 0.63821(19) 0.0196(7) Uani 1 1 d . . . . .
C7 C 0.0152(2) 0.3504(2) 0.6432(2) 0.0217(7) Uani 1 1 d . . . . .
C22 C 0.4764(2) 0.5777(3) 0.9292(2) 0.0275(8) Uani 1 1 d . . . . .
H22 H 0.465289 0.601793 0.965163 0.033 Uiso 1 1 calc R . . . .
C21 C 0.4432(2) 0.4982(2) 0.89873(19) 0.0222(7) Uani 1 1 d . . . . .
H21 H 0.410929 0.466641 0.914468 0.027 Uiso 1 1 calc R . . . .
C9 C 0.1000(2) 0.3824(2) 0.58559(19) 0.0224(7) Uani 1 1 d . . . . .
H9 H 0.061352 0.417734 0.554170 0.027 Uiso 1 1 calc R . . . .
C13 C 0.3439(2) 0.3819(2) 0.62257(18) 0.0207(7) Uani 1 1 d . . . . .
H13 H 0.331179 0.438096 0.635203 0.025 Uiso 1 1 calc R . . . .
C19 C 0.31550(19) 0.2277(2) 0.59588(18) 0.0197(7) Uani 1 1 d . . . . .
H19 H 0.283767 0.177977 0.590952 0.024 Uiso 1 1 calc R . . . .
C14 C 0.4100(2) 0.3723(2) 0.61317(18) 0.0205(7) Uani 1 1 d . . . . .
H14 H 0.442526 0.421606 0.619602 0.025 Uiso 1 1 calc R . . . .
C15 C 0.42847(19) 0.2901(2) 0.59426(17) 0.0188(6) Uani 1 1 d . . . . .
C23 C 0.5254(2) 0.6218(2) 0.9075(2) 0.0293(8) Uani 1 1 d . . . . .
H23 H 0.548219 0.675554 0.928939 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5075(2) 0.5089(2) 0.8223(2) 0.0251(8) Uani 1 1 d . . . . .
H25 H 0.517700 0.485162 0.785715 0.030 Uiso 1 1 calc R . . . .
C16 C 0.4980(2) 0.2764(2) 0.58211(18) 0.0214(7) Uani 1 1 d . . . . .
C18 C 0.38085(19) 0.2178(2) 0.58530(18) 0.0203(7) Uani 1 1 d . . . . .
H18 H 0.393129 0.161827 0.571959 0.024 Uiso 1 1 calc R . . . .
C17 C 0.6127(2) 0.3409(3) 0.5923(2) 0.0312(9) Uani 1 1 d . . . . .
H17A H 0.601525 0.340945 0.543534 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.638482 0.285750 0.612708 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.644638 0.391820 0.613845 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.5411(2) 0.5870(3) 0.8541(2) 0.0310(9) Uani 1 1 d . . . . .
H24 H 0.575034 0.617032 0.839520 0.037 Uiso 1 1 calc R . . . .
C8 C -0.0586(2) 0.3176(3) 0.7046(2) 0.0324(9) Uani 1 1 d . . . . .
H8A H -0.096273 0.286364 0.666224 0.049 Uiso 1 1 calc GR . . . .
H8B H -0.073137 0.379987 0.704213 0.049 Uiso 1 1 calc GR . . . .
H8C H -0.054711 0.289770 0.747266 0.049 Uiso 1 1 calc GR . . . .
Cl7 Cl -0.25695(6) 0.43166(8) 0.46512(7) 0.0421(3) Uani 1 1 d . . . . .
Cl8 Cl -0.2154(2) 0.25548(16) 0.52383(14) 0.0675(10) Uani 0.627 1 d . . P A 1
Cl9 Cl -0.2651(5) 0.2594(4) 0.5137(4) 0.116(4) Uani 0.373 1 d . . P A 2
C51 C -0.2217(3) 0.3689(3) 0.5396(3) 0.0419(11) Uani 1 1 d . . . . .
H51A H -0.254451 0.376605 0.564664 0.050 Uiso 0.627 1 calc R . P A 1
H51B H -0.171503 0.391407 0.568722 0.050 Uiso 0.627 1 calc R . P A 1
H7 H -0.247(8) 0.439(8) 0.552(7) 0.050 Uiso 0.373 1 d R . P B 2
H51 H -0.163(8) 0.349(9) 0.553(7) 0.050 Uiso 0.373 1 d R . P C 2
Cl10 Cl 0.67754(6) 0.46487(7) 1.01229(6) 0.0335(2) Uani 1 1 d . . . D 2
Cl11 Cl 0.80121(6) 0.46269(8) 0.96706(7) 0.0408(3) Uani 1 1 d . . . D 2
C52 C 0.7373(3) 0.5278(3) 0.9859(4) 0.0654(19) Uani 1 1 d . . . D 2
H52A H 0.706822 0.562346 0.944984 0.078 Uiso 1 1 calc R . . D 2
H52B H 0.765146 0.570485 1.022180 0.078 Uiso 1 1 calc R . . D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Au Au -2.0130 8.8020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
Cl4 Au2 Cl6 90.99(3) . . ?
Cl5 Au2 Cl4 176.13(3) . . ?
Cl5 Au2 Cl6 91.43(3) . . ?
C26 Au2 Cl4 89.24(9) . . ?
C26 Au2 Cl5 88.49(9) . . ?
C26 Au2 Cl6 177.15(10) . . ?
C32 O5 C33 115.5(3) . . ?
C41 O7 C42 115.9(3) . . ?
C26 N6 C28 127.4(3) . . ?
C26 N6 C27 106.9(3) . . ?
C27 N6 C28 125.6(3) . . ?
N5 N4 C45 119.9(3) . . ?
C26 N4 N5 111.8(3) . . ?
C26 N4 C45 128.4(3) . . ?
C27 N5 N4 103.6(3) . . ?
N6 C26 Au2 125.8(2) . . ?
N4 C26 Au2 128.3(2) . . ?
N4 C26 N6 105.8(3) . . ?
N6 C28 H28A 109.3 . . ?
N6 C28 H28B 109.3 . . ?
N6 C28 C29 111.8(3) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C36 C29 C28 121.3(3) . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 C36 119.5(3) . . ?
C29 C36 C37 121.0(3) . . ?
C35 C36 C29 118.9(3) . . ?
C35 C36 C37 120.1(3) . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 121.8(3) . . ?
C34 C31 C30 119.5(3) . . ?
C34 C31 C32 118.7(3) . . ?
C46 C45 N4 119.7(3) . . ?
C50 C45 N4 118.8(3) . . ?
C50 C45 C46 121.4(3) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 H46 120.3 . . ?
N6 C27 H27 124.0 . . ?
N5 C27 N6 111.9(3) . . ?
N5 C27 H27 124.0 . . ?
C38 C37 C36 120.4(3) . . ?
C44 C37 C36 120.4(3) . . ?
C44 C37 C38 119.2(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
O5 C32 C31 112.8(3) . . ?
O6 C32 O5 123.1(3) . . ?
O6 C32 C31 124.1(3) . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
C31 C34 H34 120.0 . . ?
C35 C34 C31 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C39 C40 C41 118.0(3) . . ?
C43 C40 C41 121.8(3) . . ?
C43 C40 C39 120.2(3) . . ?
O8 C41 O7 124.2(3) . . ?
O8 C41 C40 124.4(3) . . ?
O7 C41 C40 111.4(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.1(3) . . ?
C34 C35 H35 119.4 . . ?
C37 C44 H44 119.6 . . ?
C37 C44 C43 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120.0 . . ?
C45 C50 H50 120.5 . . ?
C45 C50 C49 119.1(4) . . ?
C49 C50 H50 120.5 . . ?
C48 C49 C50 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C40 C43 C44 119.4(3) . . ?
C40 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl1 Au1 Cl2 177.11(3) . . ?
Cl1 Au1 Cl3 91.97(3) . . ?
Cl2 Au1 Cl3 90.64(3) . . ?
C1 Au1 Cl1 88.21(9) . . ?
C1 Au1 Cl2 89.24(9) . . ?
C1 Au1 Cl3 177.43(10) . . ?
C7 O1 C8 115.1(3) . . ?
C16 O3 C17 115.7(3) . . ?
N2 N1 C20 120.0(3) . . ?
C1 N1 N2 111.8(3) . . ?
C1 N1 C20 128.1(3) . . ?
C1 N3 C3 126.6(3) . . ?
C1 N3 C2 107.0(3) . . ?
C2 N3 C3 126.3(3) . . ?
C2 N2 N1 103.2(3) . . ?
N1 C1 Au1 128.5(2) . . ?
N1 C1 N3 105.7(3) . . ?
N3 C1 Au1 125.5(2) . . ?
N3 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
N3 C3 C4 111.4(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C11 C4 C3 121.2(3) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 C11 120.2(3) . . ?
C4 C11 C12 121.8(3) . . ?
C10 C11 C4 118.6(3) . . ?
C10 C11 C12 119.6(3) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 C19 119.4(3) . . ?
C19 C12 C11 120.5(3) . . ?
N3 C2 H2 123.9 . . ?
N2 C2 N3 112.3(3) . . ?
N2 C2 H2 123.9 . . ?
C21 C20 N1 119.4(3) . . ?
C21 C20 C25 122.4(3) . . ?
C25 C20 N1 118.2(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C5 C6 C7 122.2(3) . . ?
C9 C6 C5 119.2(3) . . ?
C9 C6 C7 118.6(3) . . ?
O1 C7 C6 113.1(3) . . ?
O2 C7 O1 122.9(3) . . ?
O2 C7 C6 124.0(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C20 C21 C22 118.3(3) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C10 C9 H9 119.7 . . ?
C6 C9 C10 120.5(3) . . ?
C6 C9 H9 119.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C19 H19 119.8 . . ?
C18 C19 C12 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 C18 120.0(3) . . ?
C18 C15 C16 118.1(3) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C20 C25 H25 120.8 . . ?
C20 C25 C24 118.4(4) . . ?
C24 C25 H25 120.8 . . ?
O3 C16 C15 111.4(3) . . ?
O4 C16 O3 123.7(3) . . ?
O4 C16 C15 124.9(3) . . ?
C19 C18 C15 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C15 C18 H18 120.0 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C51 Cl7 H7 41(4) . . ?
Cl7 C51 Cl8 112.6(3) . . ?
Cl7 C51 Cl9 104.0(4) . . ?
Cl7 C51 H51A 109.1 . . ?
Cl7 C51 H51B 109.1 . . ?
Cl7 C51 H7 72(7) . . ?
Cl7 C51 H51 113(7) . . ?
Cl8 C51 H51A 109.1 . . ?
Cl8 C51 H51B 109.1 . . ?
Cl9 C51 H7 131(6) . . ?
Cl9 C51 H51 98(7) . . ?
H51A C51 H51B 107.8 . . ?
H7 C51 H51 130(9) . . ?
Cl10 C52 H52A 108.9 . . ?
Cl10 C52 H52B 108.9 . . ?
Cl11 C52 Cl10 113.2(3) . . ?
Cl11 C52 H52A 108.9 . . ?
Cl11 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
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
Au2 Cl4 2.3032(8) . ?
Au2 Cl5 2.2937(8) . ?
Au2 Cl6 2.3136(8) . ?
Au2 C26 2.008(3) . ?
O5 C32 1.340(4) . ?
O5 C33 1.449(4) . ?
O8 C41 1.204(4) . ?
O7 C41 1.341(4) . ?
O7 C42 1.448(4) . ?
O6 C32 1.211(4) . ?
N6 C26 1.347(4) . ?
N6 C28 1.482(4) . ?
N6 C27 1.366(4) . ?
N4 N5 1.379(4) . ?
N4 C26 1.332(4) . ?
N4 C45 1.437(4) . ?
N5 C27 1.299(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.516(5) . ?
C29 C36 1.414(5) . ?
C29 C30 1.387(4) . ?
C36 C37 1.497(5) . ?
C36 C35 1.392(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(5) . ?
C31 C32 1.487(5) . ?
C31 C34 1.388(5) . ?
C45 C46 1.386(5) . ?
C45 C50 1.379(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(5) . ?
C27 H27 0.9500 . ?
C37 C38 1.403(5) . ?
C37 C44 1.392(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(5) . ?
C40 C41 1.496(5) . ?
C40 C39 1.392(5) . ?
C40 C43 1.390(5) . ?
C35 H35 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.401(5) . ?
C39 H39 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.386(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.393(5) . ?
C49 H49 0.9500 . ?
C43 H43 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Au1 Cl1 2.2955(8) . ?
Au1 Cl2 2.3018(8) . ?
Au1 Cl3 2.3094(8) . ?
Au1 C1 2.003(3) . ?
O1 C7 1.338(4) . ?
O1 C8 1.449(4) . ?
O3 C16 1.349(4) . ?
O3 C17 1.445(4) . ?
O4 C16 1.203(4) . ?
O2 C7 1.213(4) . ?
N1 N2 1.384(4) . ?
N1 C1 1.333(4) . ?
N1 C20 1.438(4) . ?
N3 C1 1.345(4) . ?
N3 C3 1.484(4) . ?
N3 C2 1.364(4) . ?
N2 C2 1.299(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(5) . ?
C4 C11 1.407(5) . ?
C4 C5 1.384(4) . ?
C11 C12 1.495(5) . ?
C11 C10 1.403(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(5) . ?
C12 C13 1.389(5) . ?
C12 C19 1.394(5) . ?
C2 H2 0.9500 . ?
C20 C21 1.383(5) . ?
C20 C25 1.387(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(5) . ?
C6 C7 1.482(5) . ?
C6 C9 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(5) . ?
C22 C23 1.384(6) . ?
C21 H21 0.9500 . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(5) . ?
C15 C16 1.492(5) . ?
C15 C18 1.393(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.387(5) . ?
C18 H18 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 H24 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Cl7 C51 1.743(5) . ?
Cl7 H7 1.79(14) . ?
Cl8 C51 1.754(6) . ?
Cl9 C51 1.835(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H7 1.24(13) . ?
C51 H51 1.11(13) . ?
Cl10 C52 1.759(5) . ?
Cl11 C52 1.751(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 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
N6 C28 C29 C36 -55.2(4) . . . . ?
N6 C28 C29 C30 122.2(3) . . . . ?
N4 N5 C27 N6 0.0(4) . . . . ?
N4 C45 C46 C47 178.7(3) . . . . ?
N4 C45 C50 C49 -179.6(4) . . . . ?
N5 N4 C26 Au2 174.2(2) . . . . ?
N5 N4 C26 N6 -1.6(4) . . . . ?
N5 N4 C45 C46 136.4(3) . . . . ?
N5 N4 C45 C50 -42.5(5) . . . . ?
C26 N6 C28 C29 -50.7(4) . . . . ?
C26 N6 C27 N5 -0.9(4) . . . . ?
C26 N4 N5 C27 1.0(4) . . . . ?
C26 N4 C45 C46 -42.3(5) . . . . ?
C26 N4 C45 C50 138.9(4) . . . . ?
C28 N6 C26 Au2 2.6(5) . . . . ?
C28 N6 C26 N4 178.5(3) . . . . ?
C28 N6 C27 N5 -178.0(3) . . . . ?
C28 C29 C36 C37 -4.1(5) . . . . ?
C28 C29 C36 C35 175.3(3) . . . . ?
C28 C29 C30 C31 -177.0(3) . . . . ?
C29 C36 C37 C38 -64.3(5) . . . . ?
C29 C36 C37 C44 114.7(4) . . . . ?
C29 C36 C35 C34 2.0(5) . . . . ?
C29 C30 C31 C32 -180.0(3) . . . . ?
C29 C30 C31 C34 1.4(5) . . . . ?
C36 C29 C30 C31 0.4(5) . . . . ?
C36 C37 C38 C39 179.2(3) . . . . ?
C36 C37 C44 C43 -179.0(3) . . . . ?
C30 C29 C36 C37 178.5(3) . . . . ?
C30 C29 C36 C35 -2.1(5) . . . . ?
C30 C31 C32 O5 -3.0(5) . . . . ?
C30 C31 C32 O6 177.2(4) . . . . ?
C30 C31 C34 C35 -1.5(5) . . . . ?
C31 C34 C35 C36 -0.2(5) . . . . ?
C45 N4 N5 C27 -177.9(3) . . . . ?
C45 N4 C26 Au2 -7.1(5) . . . . ?
C45 N4 C26 N6 177.2(3) . . . . ?
C45 C46 C47 C48 1.8(6) . . . . ?
C45 C50 C49 C48 -0.1(6) . . . . ?
C46 C45 C50 C49 1.6(6) . . . . ?
C46 C47 C48 C49 -0.4(6) . . . . ?
C27 N6 C26 Au2 -174.4(2) . . . . ?
C27 N6 C26 N4 1.5(4) . . . . ?
C27 N6 C28 C29 125.7(3) . . . . ?
C37 C36 C35 C34 -178.6(3) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C37 C44 C43 C40 -0.3(5) . . . . ?
C38 C37 C44 C43 0.0(5) . . . . ?
C32 C31 C34 C35 179.8(3) . . . . ?
C47 C48 C49 C50 -0.5(7) . . . . ?
C34 C31 C32 O5 175.6(3) . . . . ?
C34 C31 C32 O6 -4.1(5) . . . . ?
C41 C40 C39 C38 178.0(3) . . . . ?
C41 C40 C43 C44 -177.6(3) . . . . ?
C35 C36 C37 C38 116.3(4) . . . . ?
C35 C36 C37 C44 -64.7(5) . . . . ?
C44 C37 C38 C39 0.2(5) . . . . ?
C39 C40 C41 O8 -1.8(5) . . . . ?
C39 C40 C41 O7 177.8(3) . . . . ?
C39 C40 C43 C44 0.4(5) . . . . ?
C42 O7 C41 O8 -4.5(5) . . . . ?
C42 O7 C41 C40 175.9(3) . . . . ?
C50 C45 C46 C47 -2.5(6) . . . . ?
C43 C40 C41 O8 176.3(4) . . . . ?
C43 C40 C41 O7 -4.1(5) . . . . ?
C43 C40 C39 C38 -0.1(5) . . . . ?
C33 O5 C32 O6 -1.5(6) . . . . ?
C33 O5 C32 C31 178.7(3) . . . . ?
N1 N2 C2 N3 -0.5(4) . . . . ?
N1 C20 C21 C22 -177.2(3) . . . . ?
N1 C20 C25 C24 178.5(3) . . . . ?
N3 C3 C4 C11 54.6(4) . . . . ?
N3 C3 C4 C5 -123.9(3) . . . . ?
N2 N1 C1 Au1 -173.1(2) . . . . ?
N2 N1 C1 N3 0.7(4) . . . . ?
N2 N1 C20 C21 -136.6(3) . . . . ?
N2 N1 C20 C25 43.9(5) . . . . ?
C1 N1 N2 C2 -0.1(4) . . . . ?
C1 N1 C20 C21 42.7(5) . . . . ?
C1 N1 C20 C25 -136.8(4) . . . . ?
C1 N3 C3 C4 54.0(4) . . . . ?
C1 N3 C2 N2 0.9(4) . . . . ?
C3 N3 C1 Au1 -4.1(5) . . . . ?
C3 N3 C1 N1 -178.1(3) . . . . ?
C3 N3 C2 N2 178.1(3) . . . . ?
C3 C4 C11 C12 3.8(5) . . . . ?
C3 C4 C11 C10 -176.0(3) . . . . ?
C3 C4 C5 C6 178.1(3) . . . . ?
C4 C11 C12 C13 -111.5(4) . . . . ?
C4 C11 C12 C19 67.7(5) . . . . ?
C4 C11 C10 C9 -2.4(5) . . . . ?
C4 C5 C6 C7 179.0(3) . . . . ?
C4 C5 C6 C9 -1.7(5) . . . . ?
C11 C4 C5 C6 -0.3(5) . . . . ?
C11 C12 C13 C14 179.9(3) . . . . ?
C11 C12 C19 C18 179.0(3) . . . . ?
C11 C10 C9 C6 0.3(5) . . . . ?
C5 C4 C11 C12 -177.8(3) . . . . ?
C5 C4 C11 C10 2.4(5) . . . . ?
C5 C6 C7 O1 4.3(5) . . . . ?
C5 C6 C7 O2 -174.8(3) . . . . ?
C5 C6 C9 C10 1.8(5) . . . . ?
C12 C11 C10 C9 177.8(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C12 C19 C18 C15 1.7(5) . . . . ?
C2 N3 C1 Au1 173.1(2) . . . . ?
C2 N3 C1 N1 -0.9(4) . . . . ?
C2 N3 C3 C4 -122.6(3) . . . . ?
C20 N1 N2 C2 179.3(3) . . . . ?
C20 N1 C1 Au1 7.6(5) . . . . ?
C20 N1 C1 N3 -178.7(3) . . . . ?
C20 C25 C24 C23 -0.4(6) . . . . ?
C10 C11 C12 C13 68.3(5) . . . . ?
C10 C11 C12 C19 -112.5(4) . . . . ?
C7 C6 C9 C10 -178.9(3) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C21 C20 C25 C24 -1.0(6) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C9 C6 C7 O1 -174.9(3) . . . . ?
C9 C6 C7 O2 5.9(5) . . . . ?
C13 C12 C19 C18 -1.7(5) . . . . ?
C13 C14 C15 C16 178.7(3) . . . . ?
C13 C14 C15 C18 -0.4(5) . . . . ?
C19 C12 C13 C14 0.7(5) . . . . ?
C14 C15 C16 O3 10.3(5) . . . . ?
C14 C15 C16 O4 -169.9(4) . . . . ?
C14 C15 C18 C19 -0.6(5) . . . . ?
C23 C22 C21 C20 -2.2(6) . . . . ?
C25 C20 C21 C22 2.3(6) . . . . ?
C16 C15 C18 C19 -179.8(3) . . . . ?
C18 C15 C16 O3 -170.5(3) . . . . ?
C18 C15 C16 O4 9.2(6) . . . . ?
C17 O3 C16 O4 0.9(5) . . . . ?
C17 O3 C16 C15 -179.4(3) . . . . ?
C8 O1 C7 O2 1.6(5) . . . . ?
C8 O1 C7 C6 -177.5(3) . . . . ?
