#------------------------------------------------------------------------------
#$Date: 2024-08-01 03:08:24 +0300 (Thu, 01 Aug 2024) $
#$Revision: 293611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249159.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_7249159
loop_
_publ_author_name
'Mahdavi, Seyedehmahbobeh'
'Bockfeld, Dirk'
'Esarev, Igor V.'
'Lippmann, Petra'
'Frank, René'
'Brönstrup, Mark'
'Ott, Ingo'
'Tamm, Matthias'
_publ_section_title
;
 Gold(I) and Gold(III) Carbene Complexes from the Marine Betaine
 Norzooanemonin: Inhibition of Thioredoxin Reductase, Anti-proliferative
 and Antimicrobial Activity
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D4MD00358F
_journal_year                    2024
_chemical_formula_moiety         'C16 H24 Au Cl2 N4 O4, B F4'
_chemical_formula_sum            'C16 H24 Au B Cl2 F4 N4 O4'
_chemical_formula_weight         691.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-14 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                104.139(2)
_cell_angle_beta                 92.906(2)
_cell_angle_gamma                107.309(3)
_cell_formula_units_Z            4
_cell_length_a                   10.9098(4)
_cell_length_b                   11.4446(4)
_cell_length_c                   21.1235(4)
_cell_measurement_reflns_used    51242
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.9930
_cell_measurement_theta_min      4.3500
_cell_volume                     2419.95(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.64a (Rigaku OD, 2022)'
_computing_publication_material
'OLEX2 v1.3 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_computing_structure_refinement
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXT 2018/2 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            104474
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.549
_diffrn_reflns_theta_min         4.176
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.013
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.360
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10403
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0625P)²+2.2371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9271
_reflns_number_total             10403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4md00358f2.cif
_cod_data_source_block           sm40db
_cod_original_cell_volume        2419.94(14)
_cod_database_code               7249159
_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_min   0.213
_shelx_estimated_absorpt_t_max   0.873
_oxdiff_exptl_absorpt_empirical_full_min 0.474
_oxdiff_exptl_absorpt_empirical_full_max 2.081
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_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_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
Au1 Au 1.000000 1.000000 0.000000 0.02533(8) Uani 1 2 d S . P . .
Cl1 Cl 1.11002(8) 1.20867(8) 0.00942(4) 0.03524(18) Uani 1 1 d . . . . .
O1 O 0.6586(2) 1.2427(2) 0.15323(12) 0.0364(5) Uani 1 1 d . . . . .
O2 O 0.7025(2) 1.1864(3) 0.24501(11) 0.0388(6) Uani 1 1 d . . . . .
N1 N 0.8318(2) 1.1077(3) 0.09200(12) 0.0259(5) Uani 1 1 d . . . . .
N2 N 0.9535(3) 1.0316(3) 0.14294(16) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.9239(3) 1.0513(3) 0.08429(15) 0.0257(6) Uani 1 1 d . . . . .
C2 C 0.8040(3) 1.1238(3) 0.15650(15) 0.0281(6) Uani 1 1 d . . . . .
C3 C 0.8804(3) 1.0751(3) 0.18764(15) 0.0303(6) Uani 1 1 d . . . . .
H3 H 0.882647 1.071965 0.232201 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7687(3) 1.1408(3) 0.03902(15) 0.0307(7) Uani 1 1 d . . . . .
H4A H 0.675137 1.096817 0.032961 0.046 Uiso 1 1 calc R U . . .
H4B H 0.803646 1.114727 -0.002003 0.046 Uiso 1 1 calc R U . . .
H4C H 0.785014 1.232891 0.050717 0.046 Uiso 1 1 calc R U . . .
C5 C 1.0552(4) 0.9776(4) 0.15764(18) 0.0429(8) Uani 1 1 d . . . . .
H5A H 1.037025 0.892777 0.127370 0.064 Uiso 1 1 calc R U . . .
H5B H 1.056527 0.971321 0.203094 0.064 Uiso 1 1 calc R U . . .
H5C H 1.139538 1.032940 0.152222 0.064 Uiso 1 1 calc R U . . .
C6 C 0.7134(3) 1.1904(3) 0.18283(15) 0.0291(6) Uani 1 1 d . . . . .
C7 C 0.6070(4) 1.2391(4) 0.27580(18) 0.0450(9) Uani 1 1 d . . . . .
H7A H 0.518274 1.180144 0.258756 0.054 Uiso 1 1 calc R U . . .
H7B H 0.614365 1.321581 0.266655 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6356(4) 1.2567(4) 0.34769(18) 0.0510(9) Uani 1 1 d . . . . .
H8A H 0.646899 1.179099 0.355204 0.076 Uiso 1 1 calc R U . . .
H8B H 0.563454 1.274164 0.369688 0.076 Uiso 1 1 calc R U . . .
H8C H 0.715158 1.328265 0.365585 0.076 Uiso 1 1 calc R U . . .
Au1A Au 0.500000 1.000000 0.500000 0.02738(9) Uani 1 2 d S . P . .
Cl1A Cl 0.62171(9) 1.20479(8) 0.50911(4) 0.0430(2) Uani 1 1 d . . . . .
O1A O 0.8307(2) 0.7569(2) 0.34006(11) 0.0335(5) Uani 1 1 d . . . . .
O2A O 0.7488(2) 0.7733(2) 0.24306(10) 0.0343(5) Uani 1 1 d . . . . .
N1A N 0.6635(2) 0.8947(3) 0.40394(12) 0.0266(5) Uani 1 1 d . . . . .
N2A N 0.5071(3) 0.9301(3) 0.35327(14) 0.0333(7) Uani 1 1 d . . . . .
C1A C 0.5634(3) 0.9386(3) 0.41319(15) 0.0282(6) Uani 1 1 d . . . . .
C2A C 0.6710(3) 0.8591(3) 0.33678(14) 0.0283(6) Uani 1 1 d . . . . .
C3A C 0.5733(3) 0.8828(3) 0.30575(15) 0.0328(7) Uani 1 1 d . . . . .
H3A H 0.554295 0.869040 0.259623 0.039 Uiso 1 1 calc R U . . .
C4A C 0.7507(3) 0.8888(4) 0.45719(15) 0.0351(7) Uani 1 1 d . . . . .
H4AA H 0.736024 0.799805 0.456639 0.053 Uiso 1 1 calc R U . . .
H4AB H 0.733660 0.935106 0.499579 0.053 Uiso 1 1 calc R U . . .
H4AC H 0.840711 0.927571 0.451035 0.053 Uiso 1 1 calc R U . . .
C5A C 0.3862(4) 0.9593(4) 0.34079(18) 0.0483(10) Uani 1 1 d . . . . .
H5AA H 0.313647 0.897303 0.352369 0.072 Uiso 1 1 calc R U . . .
H5AB H 0.370027 0.954885 0.294073 0.072 Uiso 1 1 calc R U . . .
H5AC H 0.395028 1.045003 0.367666 0.072 Uiso 1 1 calc R U . . .
C6A C 0.7613(3) 0.7926(3) 0.30861(15) 0.0294(6) Uani 1 1 d . . . . .
C7A C 0.8227(3) 0.6967(3) 0.20795(16) 0.0359(7) Uani 1 1 d . . . . .
H7AA H 0.912481 0.727384 0.230773 0.043 Uiso 1 1 calc R U . . .
H7AB H 0.826418 0.706763 0.162782 0.043 Uiso 1 1 calc R U . . .
C8A C 0.7616(3) 0.5564(3) 0.20432(17) 0.0388(7) Uani 1 1 d . . . . .
H8AA H 0.806601 0.506171 0.175985 0.058 Uiso 1 1 calc R U . . .
H8AB H 0.669949 0.528227 0.186015 0.058 Uiso 1 1 calc R U . . .
H8AC H 0.768825 0.544722 0.248635 0.058 Uiso 1 1 calc R U . . .
Au1B Au 0.500000 0.500000 0.000000 0.02189(8) Uani 1 2 d S . P . .
Cl1B Cl 0.70776(7) 0.50755(8) 0.02742(4) 0.03252(17) Uani 1 1 d . . . . .
O1B O 0.3614(2) 0.5875(2) 0.27130(11) 0.0376(5) Uani 1 1 d . . . . .
O2B O 0.3893(2) 0.4072(2) 0.28543(10) 0.0317(5) Uani 1 1 d . . . . .
N1B N 0.4259(3) 0.5103(3) 0.13710(13) 0.0255(5) Uani 1 1 d . . . . .
N2B N 0.4358(2) 0.3245(2) 0.08876(12) 0.0233(5) Uani 1 1 d . . . . .
C1B C 0.4479(3) 0.4397(3) 0.08075(13) 0.0227(5) Uani 1 1 d . . . . .
C2B C 0.4022(3) 0.4376(3) 0.18190(15) 0.0262(6) Uani 1 1 d . . . . .
C3B C 0.4079(3) 0.3204(3) 0.15070(15) 0.0263(6) Uani 1 1 d . . . . .
H3B H 0.395079 0.249696 0.168534 0.032 Uiso 1 1 calc R U . . .
C4B C 0.4363(3) 0.6449(3) 0.14792(16) 0.0313(6) Uani 1 1 d . . . . .
H4BA H 0.524733 0.698281 0.167471 0.047 Uiso 1 1 calc R U . . .
H4BB H 0.375200 0.665323 0.177780 0.047 Uiso 1 1 calc R U . . .
H4BC H 0.415934 0.660765 0.105715 0.047 Uiso 1 1 calc R U . . .
C5B C 0.4485(3) 0.2172(3) 0.03698(15) 0.0287(6) Uani 1 1 d . . . . .
H5BA H 0.375110 0.187777 0.001921 0.043 Uiso 1 1 calc R U . . .
H5BB H 0.449330 0.147467 0.056032 0.043 Uiso 1 1 calc R U . . .
H5BC H 0.529486 0.245299 0.018653 0.043 Uiso 1 1 calc R U . . .
C6B C 0.3816(3) 0.4880(3) 0.25014(15) 0.0286(6) Uani 1 1 d . . . . .
C7B C 0.3733(3) 0.4472(3) 0.35523(15) 0.0355(7) Uani 1 1 d . . . . .
H7BA H 0.346045 0.371666 0.372476 0.043 Uiso 1 1 calc R U . . .
H7BB H 0.304760 0.487985 0.359671 0.043 Uiso 1 1 calc R U . . .
C8B C 0.4978(4) 0.5390(4) 0.39470(19) 0.0447(9) Uani 1 1 d . . . . .
H8BA H 0.521149 0.616630 0.379940 0.067 Uiso 1 1 calc R U . . .
H8BB H 0.566720 0.500103 0.388472 0.067 Uiso 1 1 calc R U . . .
H8BC H 0.486964 0.560169 0.441455 0.067 Uiso 1 1 calc R U . . .
Au1C Au 0.000000 0.500000 0.500000 0.02746(9) Uani 1 2 d S . P . .
Cl1C Cl 0.20157(8) 0.47810(8) 0.50617(4) 0.03759(18) Uani 1 1 d . . . . .
O1C O 0.0670(3) 0.3633(2) 0.21753(13) 0.0470(6) Uani 1 1 d . . . . .
O2C O 0.0652(2) 0.5504(2) 0.20175(11) 0.0356(5) Uani 1 1 d . . . . .
N1C N 0.0307(3) 0.4623(3) 0.35495(16) 0.0305(7) Uani 1 1 d . . . . .
N2C N 0.0420(3) 0.6563(2) 0.40150(13) 0.0292(5) Uani 1 1 d . . . . .
C1C C 0.0258(3) 0.5418(3) 0.41237(15) 0.0290(6) Uani 1 1 d . . . . .
C2C C 0.0503(3) 0.5281(3) 0.30687(16) 0.0305(6) Uani 1 1 d . . . . .
C3C C 0.0573(3) 0.6498(3) 0.33734(16) 0.0306(6) Uani 1 1 d . . . . .
H3C H 0.070438 0.717768 0.317429 0.037 Uiso 1 1 calc R U . . .
C4C C 0.0122(4) 0.3257(3) 0.34535(17) 0.0369(7) Uani 1 1 d . . . . .
H4CA H -0.067774 0.275207 0.315405 0.055 Uiso 1 1 calc R U . . .
H4CB H 0.006079 0.305868 0.387893 0.055 Uiso 1 1 calc R U . . .
H4CC H 0.085908 0.305380 0.326378 0.055 Uiso 1 1 calc R U . . .
C5C C 0.0426(4) 0.7708(3) 0.45217(17) 0.0359(7) Uani 1 1 d . . . . .
H5CA H -0.038997 0.753570 0.471050 0.054 Uiso 1 1 calc R U . . .
H5CB H 0.052010 0.841215 0.432125 0.054 Uiso 1 1 calc R U . . .
H5CC H 0.115195 0.793904 0.487026 0.054 Uiso 1 1 calc R U . . .
C6C C 0.0621(3) 0.4699(3) 0.23839(17) 0.0345(7) Uani 1 1 d . . . . .
C7C C 0.0722(4) 0.5005(4) 0.13178(18) 0.0440(8) Uani 1 1 d . . . . .
H7CA H -0.001218 0.421603 0.112482 0.053 Uiso 1 1 calc R U . . .
H7CB H 0.153995 0.480738 0.126094 0.053 Uiso 1 1 calc R U . . .
C8C C 0.0665(4) 0.6003(4) 0.09843(19) 0.0487(9) Uani 1 1 d . . . . .
H8CA H 0.081201 0.573848 0.052488 0.073 Uiso 1 1 calc R U . . .
H8CB H 0.133499 0.680784 0.121166 0.073 Uiso 1 1 calc R U . . .
H8CC H -0.018928 0.611820 0.099778 0.073 Uiso 1 1 calc R U . . .
F1A F 0.3197(4) 0.8186(4) 0.0863(2) 0.0603(12) Uani 0.851(6) 1 d D . P A 1
F2A F 0.5126(3) 0.9625(3) 0.08792(18) 0.0662(11) Uani 0.851(6) 1 d D . P A 1
F3A F 0.4513(5) 0.9232(3) 0.18261(14) 0.0689(13) Uani 0.851(6) 1 d D . P A 1
F4A F 0.3525(5) 1.0286(4) 0.1312(2) 0.0437(11) Uani 0.851(6) 1 d D . P A 1
B1A B 0.4097(5) 0.9339(5) 0.1226(3) 0.0333(11) Uani 0.851(6) 1 d D . P A 1
F1B F 0.3532(17) 0.834(2) 0.0787(7) 0.031(4) Uani 0.149(6) 1 d D U P A 2
F2B F 0.5192(13) 0.946(2) 0.1592(11) 0.083(8) Uani 0.149(6) 1 d D . P A 2
F3B F 0.369(3) 1.0342(19) 0.1370(15) 0.069(10) Uani 0.149(6) 1 d D . P A 2
F4B F 0.3167(16) 0.8725(14) 0.1839(6) 0.054(5) Uani 0.149(6) 1 d D . P A 2
B1B B 0.3896(17) 0.9225(17) 0.1395(8) 0.034(5) Uani 0.149(6) 1 d D . P A 2
F1C F 0.9651(9) 1.0469(12) 0.3274(7) 0.037(2) Uani 0.56(4) 1 d D . P B 3
F2C F 1.1814(11) 1.1401(12) 0.3417(12) 0.068(4) Uani 0.56(4) 1 d D . P B 3
F3C F 1.0979(14) 0.9276(12) 0.3184(7) 0.050(2) Uani 0.56(4) 1 d D . P B 3
F4C F 1.085(3) 1.0490(14) 0.4171(6) 0.083(4) Uani 0.56(4) 1 d D . P B 3
B1C B 1.0827(12) 1.0419(13) 0.3510(8) 0.039(3) Uani 0.56(4) 1 d D . P B 3
F1D F 1.0485(18) 1.056(2) 0.4245(7) 0.065(4) Uani 0.44(4) 1 d D . P B 4
F2D F 1.1905(19) 1.1464(19) 0.3639(15) 0.084(6) Uani 0.44(4) 1 d D . P B 4
F3D F 1.109(2) 0.9334(16) 0.3408(16) 0.071(5) Uani 0.44(4) 1 d D . P B 4
F4D F 0.982(2) 1.046(2) 0.3208(10) 0.070(5) Uani 0.44(4) 1 d D . P B 4
B1D B 1.0826(17) 1.0466(15) 0.3622(9) 0.032(4) Uani 0.44(4) 1 d D . P B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -7 5 0.0493
-7 2 2 0.0739
0 7 -5 0.0960
4 5 -5 0.0848
7 -4 -1 0.0437
1 1 12 0.0036
-1 -1 -12 0.0100
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
C1 Au1 C1 180.0 2_775 . ?
C1 Au1 Cl1 89.66(9) 2_775 . ?
C1 Au1 Cl1 90.34(9) . . ?
C1 Au1 Cl1 90.34(9) 2_775 2_775 ?
C1 Au1 Cl1 89.66(9) . 2_775 ?
Cl1 Au1 Cl1 180.0 . 2_775 ?
C6 O2 C7 115.7(3) . . ?
C1 N1 C2 109.0(3) . . ?
C1 N1 C4 124.3(2) . . ?
C2 N1 C4 126.7(2) . . ?
C1 N2 C3 110.1(3) . . ?
C1 N2 C5 125.0(3) . . ?
C3 N2 C5 124.7(3) . . ?
N1 C1 N2 106.8(3) . . ?
N1 C1 Au1 126.7(2) . . ?
N2 C1 Au1 126.5(2) . . ?
C3 C2 N1 107.1(3) . . ?
C3 C2 C6 129.7(3) . . ?
N1 C2 C6 123.2(3) . . ?
C2 C3 N2 107.0(3) . . ?
O1 C6 O2 125.0(3) . . ?
O1 C6 C2 125.4(3) . . ?
O2 C6 C2 109.6(3) . . ?
O2 C7 C8 106.2(3) . . ?
C1A Au1A C1A 180.0 2_676 . ?
C1A Au1A Cl1A 91.09(10) 2_676 2_676 ?
C1A Au1A Cl1A 88.91(10) . 2_676 ?
C1A Au1A Cl1A 88.91(10) 2_676 . ?
C1A Au1A Cl1A 91.09(10) . . ?
Cl1A Au1A Cl1A 180.0 2_676 . ?
C6A O2A C7A 115.5(2) . . ?
C1A N1A C2A 108.9(3) . . ?
C1A N1A C4A 124.2(3) . . ?
C2A N1A C4A 126.9(3) . . ?
C1A N2A C3A 109.9(3) . . ?
C1A N2A C5A 124.8(3) . . ?
C3A N2A C5A 125.2(3) . . ?
N1A C1A N2A 107.1(3) . . ?
N1A C1A Au1A 127.4(2) . . ?
N2A C1A Au1A 125.4(2) . . ?
C3A C2A N1A 107.0(3) . . ?
C3A C2A C6A 129.4(3) . . ?
N1A C2A C6A 123.1(3) . . ?
C2A C3A N2A 107.0(3) . . ?
O1A C6A O2A 125.8(3) . . ?
O1A C6A C2A 124.5(3) . . ?
O2A C6A C2A 109.7(3) . . ?
O2A C7A C8A 111.3(3) . . ?
C1B Au1B C1B 180.0 2_665 . ?
C1B Au1B Cl1B 90.04(8) 2_665 . ?
C1B Au1B Cl1B 89.96(8) . . ?
C1B Au1B Cl1B 89.97(8) 2_665 2_665 ?
C1B Au1B Cl1B 90.04(8) . 2_665 ?
Cl1B Au1B Cl1B 180.0 . 2_665 ?
C6B O2B C7B 115.7(2) . . ?
C1B N1B C2B 108.8(3) . . ?
C1B N1B C4B 123.0(3) . . ?
C2B N1B C4B 128.1(3) . . ?
C1B N2B C3B 110.4(2) . . ?
C1B N2B C5B 124.2(2) . . ?
C3B N2B C5B 125.4(3) . . ?
N2B C1B N1B 107.3(2) . . ?
N2B C1B Au1B 126.4(2) . . ?
N1B C1B Au1B 126.3(2) . . ?
C3B C2B N1B 107.0(3) . . ?
C3B C2B C6B 129.8(3) . . ?
N1B C2B C6B 123.2(3) . . ?
C2B C3B N2B 106.6(3) . . ?
O1B C6B O2B 125.0(3) . . ?
O1B C6B C2B 125.1(3) . . ?
O2B C6B C2B 109.9(2) . . ?
O2B C7B C8B 110.7(3) . . ?
C1C Au1C C1C 180.0 . 2_566 ?
C1C Au1C Cl1C 90.53(9) . 2_566 ?
C1C Au1C Cl1C 89.47(9) 2_566 2_566 ?
C1C Au1C Cl1C 89.47(9) . . ?
C1C Au1C Cl1C 90.53(9) 2_566 . ?
Cl1C Au1C Cl1C 180.00(4) 2_566 . ?
C6C O2C C7C 115.3(3) . . ?
C1C N1C C2C 109.3(3) . . ?
C1C N1C C4C 124.0(3) . . ?
C2C N1C C4C 126.7(3) . . ?
C1C N2C C3C 110.0(3) . . ?
C1C N2C C5C 124.5(3) . . ?
C3C N2C C5C 125.6(3) . . ?
N1C C1C N2C 107.0(3) . . ?
N1C C1C Au1C 127.1(2) . . ?
N2C C1C Au1C 125.9(2) . . ?
C3C C2C N1C 106.2(3) . . ?
C3C C2C C6C 130.2(3) . . ?
N1C C2C C6C 123.6(3) . . ?
N2C C3C C2C 107.5(3) . . ?
O1C C6C O2C 124.4(3) . . ?
O1C C6C C2C 125.0(3) . . ?
O2C C6C C2C 110.6(3) . . ?
O2C C7C C8C 107.6(3) . . ?
F3A B1A F2A 109.9(4) . . ?
F3A B1A F4A 110.0(4) . . ?
F2A B1A F4A 109.5(4) . . ?
F3A B1A F1A 109.7(4) . . ?
F2A B1A F1A 108.4(4) . . ?
F4A B1A F1A 109.3(4) . . ?
F3B B1B F1B 111.0(12) . . ?
F3B B1B F2B 109.6(12) . . ?
F1B B1B F2B 109.1(12) . . ?
F3B B1B F4B 109.3(12) . . ?
F1B B1B F4B 108.3(11) . . ?
F2B B1B F4B 109.5(12) . . ?
F2C B1C F1C 110.4(8) . . ?
F2C B1C F4C 110.0(9) . . ?
F1C B1C F4C 109.0(8) . . ?
F2C B1C F3C 109.4(8) . . ?
F1C B1C F3C 109.6(9) . . ?
F4C B1C F3C 108.5(9) . . ?
F2D B1D F4D 110.6(11) . . ?
F2D B1D F1D 109.4(11) . . ?
F4D B1D F1D 109.4(10) . . ?
F2D B1D F3D 109.6(11) . . ?
F4D B1D F3D 109.6(11) . . ?
F1D B1D F3D 108.2(10) . . ?
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 C1 2.033(3) 2_775 ?
Au1 C1 2.033(3) . ?
Au1 Cl1 2.2851(8) . ?
Au1 Cl1 2.2851(8) 2_775 ?
O1 C6 1.211(4) . ?
O2 C6 1.336(4) . ?
O2 C7 1.457(4) . ?
N1 C1 1.343(4) . ?
N1 C2 1.391(4) . ?
N1 C4 1.468(4) . ?
N2 C1 1.352(4) . ?
N2 C3 1.363(4) . ?
N2 C5 1.475(4) . ?
C2 C3 1.356(4) . ?
C2 C6 1.471(4) . ?
C7 C8 1.486(5) . ?
Au1A C1A 2.031(3) 2_676 ?
Au1A C1A 2.031(3) . ?
Au1A Cl1A 2.2792(9) 2_676 ?
Au1A Cl1A 2.2793(9) . ?
O1A C6A 1.204(4) . ?
O2A C6A 1.341(4) . ?
O2A C7A 1.460(4) . ?
N1A C1A 1.336(4) . ?
N1A C2A 1.391(4) . ?
N1A C4A 1.463(4) . ?
N2A C1A 1.347(4) . ?
N2A C3A 1.365(4) . ?
N2A C5A 1.480(4) . ?
C2A C3A 1.352(4) . ?
C2A C6A 1.479(4) . ?
C7A C8A 1.525(5) . ?
Au1B C1B 2.037(3) 2_665 ?
Au1B C1B 2.037(3) . ?
Au1B Cl1B 2.2817(7) . ?
Au1B Cl1B 2.2818(7) 2_665 ?
O1B C6B 1.207(4) . ?
O2B C6B 1.339(4) . ?
O2B C7B 1.469(4) . ?
N1B C1B 1.342(4) . ?
N1B C2B 1.391(4) . ?
N1B C4B 1.469(4) . ?
N2B C1B 1.339(4) . ?
N2B C3B 1.367(4) . ?
N2B C5B 1.478(4) . ?
C2B C3B 1.364(4) . ?
C2B C6B 1.471(4) . ?
C7B C8B 1.501(5) . ?
Au1C C1C 2.034(3) . ?
Au1C C1C 2.035(3) 2_566 ?
Au1C Cl1C 2.2870(8) 2_566 ?
Au1C Cl1C 2.2871(8) . ?
O1C C6C 1.209(4) . ?
O2C C6C 1.335(4) . ?
O2C C7C 1.463(4) . ?
N1C C1C 1.341(4) . ?
N1C C2C 1.394(5) . ?
N1C C4C 1.476(4) . ?
N2C C1C 1.347(4) . ?
N2C C3C 1.361(4) . ?
N2C C5C 1.474(4) . ?
C2C C3C 1.362(4) . ?
C2C C6C 1.467(5) . ?
C7C C8C 1.495(6) . ?
F1A B1A 1.396(6) . ?
F2A B1A 1.373(6) . ?
F3A B1A 1.372(5) . ?
F4A B1A 1.384(5) . ?
F1B B1B 1.379(13) . ?
F2B B1B 1.380(13) . ?
F3B B1B 1.375(13) . ?
F4B B1B 1.382(13) . ?
F1C B1C 1.375(9) . ?
F2C B1C 1.367(9) . ?
F3C B1C 1.383(10) . ?
F4C B1C 1.377(10) . ?
F1D B1D 1.373(12) . ?
F2D B1D 1.366(11) . ?
F3D B1D 1.385(11) . ?
F4D B1D 1.368(12) . ?
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
C2 N1 C1 N2 0.2(4) . . . . ?
C4 N1 C1 N2 -177.3(3) . . . . ?
C2 N1 C1 Au1 178.4(2) . . . . ?
C4 N1 C1 Au1 0.8(5) . . . . ?
C3 N2 C1 N1 0.1(4) . . . . ?
C5 N2 C1 N1 -176.6(3) . . . . ?
C3 N2 C1 Au1 -178.1(2) . . . . ?
C5 N2 C1 Au1 5.2(5) . . . . ?
C1 N1 C2 C3 -0.4(4) . . . . ?
C4 N1 C2 C3 177.1(3) . . . . ?
C1 N1 C2 C6 175.8(3) . . . . ?
C4 N1 C2 C6 -6.7(5) . . . . ?
N1 C2 C3 N2 0.4(4) . . . . ?
C6 C2 C3 N2 -175.4(3) . . . . ?
C1 N2 C3 C2 -0.3(4) . . . . ?
C5 N2 C3 C2 176.4(3) . . . . ?
C7 O2 C6 O1 6.1(5) . . . . ?
C7 O2 C6 C2 -174.9(3) . . . . ?
C3 C2 C6 O1 171.8(4) . . . . ?
N1 C2 C6 O1 -3.5(5) . . . . ?
C3 C2 C6 O2 -7.2(5) . . . . ?
N1 C2 C6 O2 177.5(3) . . . . ?
C6 O2 C7 C8 -165.2(3) . . . . ?
C2A N1A C1A N2A 0.6(4) . . . . ?
C4A N1A C1A N2A 179.5(3) . . . . ?
C2A N1A C1A Au1A 178.2(2) . . . . ?
C4A N1A C1A Au1A -2.9(5) . . . . ?
C3A N2A C1A N1A -1.1(4) . . . . ?
C5A N2A C1A N1A 174.9(4) . . . . ?
C3A N2A C1A Au1A -178.7(3) . . . . ?
C5A N2A C1A Au1A -2.7(5) . . . . ?
C1A N1A C2A C3A 0.1(4) . . . . ?
C4A N1A C2A C3A -178.8(3) . . . . ?
C1A N1A C2A C6A -172.6(3) . . . . ?
C4A N1A C2A C6A 8.5(5) . . . . ?
N1A C2A C3A N2A -0.8(4) . . . . ?
C6A C2A C3A N2A 171.3(3) . . . . ?
C1A N2A C3A C2A 1.2(4) . . . . ?
C5A N2A C3A C2A -174.8(4) . . . . ?
C7A O2A C6A O1A 3.1(5) . . . . ?
C7A O2A C6A C2A -173.9(3) . . . . ?
C3A C2A C6A O1A -166.7(4) . . . . ?
N1A C2A C6A O1A 4.4(5) . . . . ?
C3A C2A C6A O2A 10.4(5) . . . . ?
N1A C2A C6A O2A -178.6(3) . . . . ?
C6A O2A C7A C8A 74.1(4) . . . . ?
C3B N2B C1B N1B -1.0(3) . . . . ?
C5B N2B C1B N1B 177.9(3) . . . . ?
C3B N2B C1B Au1B 175.9(2) . . . . ?
C5B N2B C1B Au1B -5.1(4) . . . . ?
C2B N1B C1B N2B 1.4(3) . . . . ?
C4B N1B C1B N2B 177.2(3) . . . . ?
C2B N1B C1B Au1B -175.6(2) . . . . ?
C4B N1B C1B Au1B 0.3(4) . . . . ?
C1B N1B C2B C3B -1.2(3) . . . . ?
C4B N1B C2B C3B -176.8(3) . . . . ?
C1B N1B C2B C6B 176.4(3) . . . . ?
C4B N1B C2B C6B 0.8(5) . . . . ?
N1B C2B C3B N2B 0.6(3) . . . . ?
C6B C2B C3B N2B -176.8(3) . . . . ?
C1B N2B C3B C2B 0.3(3) . . . . ?
C5B N2B C3B C2B -178.6(3) . . . . ?
C7B O2B C6B O1B -1.0(5) . . . . ?
C7B O2B C6B C2B 178.7(3) . . . . ?
C3B C2B C6B O1B -170.0(3) . . . . ?
N1B C2B C6B O1B 13.0(5) . . . . ?
C3B C2B C6B O2B 10.4(5) . . . . ?
N1B C2B C6B O2B -166.6(3) . . . . ?
C6B O2B C7B C8B -81.4(3) . . . . ?
C2C N1C C1C N2C 0.0(4) . . . . ?
C4C N1C C1C N2C -177.6(3) . . . . ?
C2C N1C C1C Au1C -179.7(2) . . . . ?
C4C N1C C1C Au1C 2.7(5) . . . . ?
C3C N2C C1C N1C -0.1(4) . . . . ?
C5C N2C C1C N1C 179.8(3) . . . . ?
C3C N2C C1C Au1C 179.6(2) . . . . ?
C5C N2C C1C Au1C -0.5(4) . . . . ?
C1C N1C C2C C3C 0.1(4) . . . . ?
C4C N1C C2C C3C 177.6(3) . . . . ?
C1C N1C C2C C6C 179.2(3) . . . . ?
C4C N1C C2C C6C -3.3(5) . . . . ?
C1C N2C C3C C2C 0.1(4) . . . . ?
C5C N2C C3C C2C -179.8(3) . . . . ?
N1C C2C C3C N2C -0.1(4) . . . . ?
C6C C2C C3C N2C -179.1(3) . . . . ?
C7C O2C C6C O1C 1.3(5) . . . . ?
C7C O2C C6C C2C -177.9(3) . . . . ?
C3C C2C C6C O1C 172.4(3) . . . . ?
N1C C2C C6C O1C -6.4(5) . . . . ?
C3C C2C C6C O2C -8.4(5) . . . . ?
N1C C2C C6C O2C 172.8(3) . . . . ?
C6C O2C C7C C8C 176.6(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.5252 -6.8496 5.4349 -0.0112 -0.4705 0.8823
-7.0241 1.6164 2.2836 -0.0246 -0.9481 -0.3172
0.4661 6.8728 -5.4230 0.0110 0.4631 -0.8863
3.8081 4.6953 -5.4459 0.0209 0.8334 -0.5523
6.9225 -3.5903 -0.7422 0.0216 0.8198 0.5722
0.5930 0.7462 12.4694 -0.9996 0.0256 -0.0088
-0.5930 -0.7462 -12.4694 0.9996 -0.0256 0.0088
