#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:02:31 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303719 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719680.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_7719680
loop_
_publ_author_name
'Szydełko, Kinga'
'Koniarz, Sebastian'
'Białek, Michał J'
'Chmielewski, Piotr J.'
_publ_section_title
;
 Imidazo[1,5]carbachlorin as a hybrid ligand.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16461
_journal_page_last               16474
_journal_paper_doi               10.1039/d4dt03034f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C46 H28 Au1.90 Cl2.70 N5, C H2 Cl2'
_chemical_formula_sum            'C47 H30 Au1.9 Cl4.7 N5'
_chemical_formula_weight         1205.61
_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
_audit_creation_date             2025-09-29
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-03 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                110.8961(17)
_cell_angle_beta                 94.6483(15)
_cell_angle_gamma                100.4507(16)
_cell_formula_units_Z            2
_cell_length_a                   9.41147(18)
_cell_length_b                   14.0313(3)
_cell_length_c                   16.8034(3)
_cell_measurement_reflns_used    22139
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      75.4510
_cell_measurement_theta_min      2.8360
_cell_volume                     2012.83(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.123a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.123a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36698
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.720
_diffrn_reflns_theta_min         3.461
_exptl_absorpt_coefficient_mu    16.052
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.123a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_description       needle
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.833
_refine_diff_density_min         -2.039
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8192
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0372
_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)+(0.0301P)²+16.1099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7358
_reflns_number_total             8192
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03034f2.cif
_cod_data_source_block           sk36auimincp
_cod_depositor_comments
'Adding full bibliography for 7719677--7719681.cif.'
_cod_original_formula_sum        'C47 H30 Au1.90 Cl4.70 N5'
_cod_database_code               7719680
_shelx_shelxl_version_number     2019/3
_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   0.729
_shelx_estimated_absorpt_t_min   0.194
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N2, C2}
{C3, N3}
3. Restrained distances
 C22A-Cl5A
 1.75 with sigma of 0.02
 Cl5-C22
 1.75 with sigma of 0.02
 Cl4-C22 \\sim Cl4-C22A
 with sigma of 0.02
 Cl5-C22 \\sim Cl5-C22A
 with sigma of 0.02
 C22-Cl5A \\sim C22A-Cl5A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.2
Uanis(N2) = Uanis(C2)
Uanis(C3) = Uanis(N3)
Uanis(N2) = Uanis(N3)
5. Others
 Sof(H32A)=Sof(H34A)=Sof(N3)=Sof(C2)=1-FVAR(1)
 Sof(H32)=Sof(H34)=Sof(N2)=Sof(C3)=FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(Cl5A)=1-FVAR(2)
 Sof(Cl5)=Sof(C22A)=Sof(H22C)=Sof(H22D)=FVAR(2)
 Fixed Sof: Au2(0.9) Cl1(0.9) Cl2(0.9) Cl3(0.9)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C22A(H22C,H22D)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18), C32(H32), C32(H32A),
 C34(H34), C34(H34A), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C152(H152),
 C153(H153), C154(H154), C155(H155), C156(H156), C202(H202), C203(H203),
 C204(H204), C205(H205), C206(H206)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.67534(2) 0.39114(2) 0.43821(2) 0.02498(7) Uani 1 1 d . . . . .
Au2 Au 0.19347(3) 0.28995(2) -0.02869(2) 0.02995(8) Uani 0.9 1 d . . P . .
Cl1 Cl 0.0863(2) 0.42290(17) 0.03931(15) 0.0503(5) Uani 0.9 1 d . . P . .
Cl2 Cl 0.0705(2) 0.26719(18) -0.15789(13) 0.0544(5) Uani 0.9 1 d . . P . .
Cl3 Cl 0.2874(2) 0.14838(14) -0.09271(12) 0.0457(4) Uani 0.9 1 d . . P . .
N22 N 0.6982(5) 0.5480(4) 0.4735(3) 0.0269(10) Uani 1 1 d . . . . .
N23 N 0.8235(5) 0.4151(4) 0.5444(3) 0.0278(10) Uani 1 1 d . . . . .
N24 N 0.6431(5) 0.2335(4) 0.4051(3) 0.0274(10) Uani 1 1 d . . . . .
N33 N 0.3101(6) 0.3143(4) 0.0862(3) 0.0313(11) Uani 1 1 d . . . . .
C1 C 0.4793(6) 0.2694(5) 0.2660(4) 0.0305(13) Uani 1 1 d . . . . .
C4 C 0.5120(6) 0.4469(5) 0.3031(4) 0.0285(12) Uani 1 1 d . . . . .
C5 C 0.5464(6) 0.5543(5) 0.3487(4) 0.0304(13) Uani 1 1 d . . . . .
C6 C 0.6279(6) 0.5988(5) 0.4309(4) 0.0295(12) Uani 1 1 d . . . . .
C7 C 0.6559(7) 0.7069(5) 0.4857(4) 0.0316(13) Uani 1 1 d . . . . .
H7 H 0.619216 0.759625 0.473246 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7442(6) 0.7209(5) 0.5588(4) 0.0311(13) Uani 1 1 d . . . . .
H8 H 0.779964 0.785188 0.606665 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7739(6) 0.6231(5) 0.5512(4) 0.0294(12) Uani 1 1 d . . . . .
C10 C 0.8721(6) 0.6078(5) 0.6111(4) 0.0284(12) Uani 1 1 d . . . . .
C11 C 0.8996(6) 0.5111(5) 0.6029(4) 0.0299(12) Uani 1 1 d . . . . .
C12 C 1.0058(7) 0.4938(5) 0.6606(4) 0.0340(13) Uani 1 1 d . . . . .
H12 H 1.075707 0.546582 0.705952 0.041 Uiso 1 1 calc R U . . .
C13 C 0.9880(6) 0.3893(5) 0.6384(4) 0.0312(13) Uani 1 1 d . . . . .
H13 H 1.041619 0.355493 0.666070 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8728(6) 0.3386(5) 0.5652(4) 0.0287(12) Uani 1 1 d . . . . .
C15 C 0.8108(6) 0.2311(5) 0.5263(4) 0.0270(12) Uani 1 1 d . . . . .
C16 C 0.7039(7) 0.1855(5) 0.4540(4) 0.0291(12) Uani 1 1 d . . . . .
C17 C 0.6436(7) 0.0743(5) 0.4128(4) 0.0333(13) Uani 1 1 d . . . . .
H17 H 0.663949 0.022318 0.433020 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5529(7) 0.0575(5) 0.3400(4) 0.0351(14) Uani 1 1 d . . . . .
H18 H 0.499135 -0.008665 0.299737 0.042 Uiso 1 1 calc R U . . .
C19 C 0.5521(6) 0.1563(5) 0.3344(4) 0.0301(12) Uani 1 1 d . . . . .
C20 C 0.4761(6) 0.1704(5) 0.2660(4) 0.0315(13) Uani 1 1 d . . . . .
C21 C 0.5433(6) 0.3683(5) 0.3303(4) 0.0280(12) Uani 1 1 d . . . . .
C32 C 0.3360(7) 0.2387(5) 0.1144(4) 0.0330(13) Uani 1 1 d . . . . .
H32 H 0.308063 0.165176 0.083021 0.040 Uiso 0.56(4) 1 calc R U P A 1
H32A H 0.308063 0.165176 0.083021 0.040 Uiso 0.44(4) 1 calc R U P A 2
C34 C 0.3668(7) 0.4104(5) 0.1495(4) 0.0338(13) Uani 1 1 d . . . . .
H34 H 0.363427 0.476389 0.146644 0.041 Uiso 0.56(4) 1 calc R U P A 1
H34A H 0.363427 0.476389 0.146644 0.041 Uiso 0.44(4) 1 calc R U P A 2
C51 C 0.4973(7) 0.6246(5) 0.3083(4) 0.0320(13) Uani 1 1 d . . . . .
C52 C 0.3497(7) 0.6206(5) 0.2885(4) 0.0338(13) Uani 1 1 d . . . . .
H52 H 0.278858 0.574719 0.303114 0.041 Uiso 1 1 calc R U . . .
C53 C 0.3044(8) 0.6825(6) 0.2477(4) 0.0412(16) Uani 1 1 d . . . . .
H53 H 0.202956 0.678207 0.233726 0.049 Uiso 1 1 calc R U . . .
C54 C 0.4070(9) 0.7507(6) 0.2272(5) 0.0445(17) Uani 1 1 d . . . . .
H54 H 0.376211 0.793197 0.199204 0.053 Uiso 1 1 calc R U . . .
C55 C 0.5531(9) 0.7565(6) 0.2475(5) 0.0472(18) Uani 1 1 d . . . . .
H55 H 0.623520 0.804090 0.234306 0.057 Uiso 1 1 calc R U . . .
C56 C 0.5988(8) 0.6935(6) 0.2871(5) 0.0425(16) Uani 1 1 d . . . . .
H56 H 0.700362 0.697372 0.299927 0.051 Uiso 1 1 calc R U . . .
C101 C 0.9505(6) 0.7000(5) 0.6875(4) 0.0296(12) Uani 1 1 d . . . . .
C102 C 1.0448(7) 0.7855(5) 0.6801(4) 0.0321(13) Uani 1 1 d . . . . .
H102 H 1.056799 0.785561 0.624542 0.038 Uiso 1 1 calc R U . . .
C103 C 1.1207(7) 0.8699(5) 0.7531(4) 0.0341(14) Uani 1 1 d . . . . .
H103 H 1.183828 0.927022 0.746965 0.041 Uiso 1 1 calc R U . . .
C104 C 1.1049(7) 0.8714(5) 0.8346(4) 0.0359(14) Uani 1 1 d . . . . .
H104 H 1.157015 0.929018 0.884464 0.043 Uiso 1 1 calc R U . . .
C105 C 1.0119(7) 0.7876(5) 0.8425(4) 0.0354(14) Uani 1 1 d . . . . .
H105 H 0.999891 0.788400 0.898300 0.042 Uiso 1 1 calc R U . . .
C106 C 0.9368(7) 0.7033(5) 0.7706(4) 0.0324(13) Uani 1 1 d . . . . .
H106 H 0.874481 0.646514 0.777686 0.039 Uiso 1 1 calc R U . . .
C151 C 0.8670(7) 0.1620(5) 0.5658(4) 0.0292(12) Uani 1 1 d . . . . .
C152 C 1.0125(7) 0.1546(5) 0.5684(4) 0.0344(14) Uani 1 1 d . . . . .
H152 H 1.076604 0.192050 0.543247 0.041 Uiso 1 1 calc R U . . .
C153 C 1.0643(8) 0.0933(5) 0.6072(5) 0.0425(16) Uani 1 1 d . . . . .
H153 H 1.164510 0.090195 0.609531 0.051 Uiso 1 1 calc R U . . .
C154 C 0.9731(9) 0.0366(5) 0.6426(5) 0.0464(18) Uani 1 1 d . . . . .
H154 H 1.010330 -0.004603 0.669781 0.056 Uiso 1 1 calc R U . . .
C155 C 0.8262(9) 0.0400(6) 0.6381(5) 0.0439(16) Uani 1 1 d . . . . .
H155 H 0.761725 -0.000475 0.660821 0.053 Uiso 1 1 calc R U . . .
C156 C 0.7736(8) 0.1033(5) 0.6002(4) 0.0382(15) Uani 1 1 d . . . . .
H156 H 0.673402 0.106324 0.597743 0.046 Uiso 1 1 calc R U . . .
C201 C 0.3882(7) 0.0747(5) 0.1936(4) 0.0326(13) Uani 1 1 d . . . . .
C202 C 0.4559(8) 0.0096(6) 0.1335(5) 0.0486(18) Uani 1 1 d . . . . .
H202 H 0.559322 0.026637 0.137503 0.058 Uiso 1 1 calc R U . . .
C203 C 0.3737(9) -0.0806(7) 0.0671(5) 0.061(2) Uani 1 1 d . . . . .
H203 H 0.420401 -0.123448 0.024742 0.073 Uiso 1 1 calc R U . . .
C204 C 0.2249(9) -0.1072(6) 0.0633(5) 0.0508(19) Uani 1 1 d . . . . .
H204 H 0.169140 -0.170781 0.020194 0.061 Uiso 1 1 calc R U . . .
C205 C 0.1562(8) -0.0420(5) 0.1218(5) 0.0413(16) Uani 1 1 d . . . . .
H205 H 0.052797 -0.059479 0.117804 0.050 Uiso 1 1 calc R U . . .
C206 C 0.2379(7) 0.0493(5) 0.1865(4) 0.0352(14) Uani 1 1 d . . . . .
H206 H 0.189927 0.094490 0.226224 0.042 Uiso 1 1 calc R U . . .
N2 N 0.4091(6) 0.2885(5) 0.1955(4) 0.0324(8) Uani 0.56(4) 1 d . . P A 1
C3 C 0.4285(6) 0.3934(5) 0.2171(4) 0.0324(8) Uani 0.56(4) 1 d . . P A 1
N3 N 0.4285(6) 0.3934(5) 0.2171(4) 0.0324(8) Uani 0.44(4) 1 d . . P A 2
C2 C 0.4091(6) 0.2885(5) 0.1955(4) 0.0324(8) Uani 0.44(4) 1 d . . P A 2
Cl4 Cl 0.7265(3) 0.3535(2) 0.1230(2) 0.0831(8) Uani 1 1 d D . . . .
Cl5 Cl 0.6165(6) 0.3796(4) -0.0174(3) 0.082(2) Uani 0.602(9) 1 d D . P B 1
C22 C 0.738(4) 0.4479(17) 0.0818(19) 0.092(13) Uani 0.398(9) 1 d D U P B 1
H22A H 0.838585 0.471202 0.072436 0.110 Uiso 0.398(9) 1 calc R U P B 1
H22B H 0.704079 0.509079 0.119291 0.110 Uiso 0.398(9) 1 calc R U P B 1
Cl5A Cl 0.5765(6) 0.4572(6) 0.0070(4) 0.064(2) Uani 0.398(9) 1 d D . P B 2
C22A C 0.709(3) 0.457(2) 0.0940(18) 0.121(13) Uani 0.602(9) 1 d D U P B 2
H22C H 0.806867 0.482656 0.081568 0.145 Uiso 0.602(9) 1 calc R U P B 2
H22D H 0.695691 0.512400 0.147159 0.145 Uiso 0.602(9) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
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
N22 Au1 N23 90.57(19) . . ?
N22 Au1 N24 177.23(19) . . ?
N24 Au1 N23 89.98(19) . . ?
C21 Au1 N22 89.4(2) . . ?
C21 Au1 N23 175.9(2) . . ?
C21 Au1 N24 90.3(2) . . ?
Cl2 Au2 Cl1 90.80(8) . . ?
Cl2 Au2 Cl3 90.28(8) . . ?
Cl3 Au2 Cl1 175.17(7) . . ?
N33 Au2 Cl1 89.26(16) . . ?
N33 Au2 Cl2 177.72(16) . . ?
N33 Au2 Cl3 89.86(16) . . ?
C6 N22 Au1 127.0(4) . . ?
C6 N22 C9 107.4(5) . . ?
C9 N22 Au1 125.1(4) . . ?
C11 N23 Au1 125.2(4) . . ?
C11 N23 C14 108.2(5) . . ?
C14 N23 Au1 126.4(4) . . ?
C16 N24 Au1 124.9(4) . . ?
C19 N24 Au1 127.1(4) . . ?
C19 N24 C16 107.9(5) . . ?
C32 N33 Au2 125.8(4) . . ?
C32 N33 C34 109.6(5) . . ?
C34 N33 Au2 124.5(4) . . ?
C20 C1 C21 129.9(6) . . ?
C20 C1 N2 123.7(6) . . ?
C20 C1 C2 123.7(6) . . ?
C21 C1 N2 106.3(5) . . ?
C21 C1 C2 106.3(5) . . ?
C5 C4 C21 128.3(5) . . ?
C5 C4 C3 125.5(5) . . ?
C5 C4 N3 125.5(5) . . ?
C21 C4 C3 106.1(5) . . ?
C21 C4 N3 106.1(5) . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 C51 119.6(5) . . ?
C6 C5 C51 118.9(6) . . ?
N22 C6 C5 126.8(6) . . ?
N22 C6 C7 108.1(5) . . ?
C5 C6 C7 125.1(6) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 C6 107.8(6) . . ?
C8 C7 H7 126.1 . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.0(6) . . ?
C9 C8 H8 126.0 . . ?
N22 C9 C8 108.6(5) . . ?
N22 C9 C10 126.6(6) . . ?
C10 C9 C8 124.7(6) . . ?
C9 C10 C101 118.3(5) . . ?
C11 C10 C9 124.0(6) . . ?
C11 C10 C101 117.7(5) . . ?
N23 C11 C10 126.5(6) . . ?
N23 C11 C12 108.0(5) . . ?
C10 C11 C12 125.3(6) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 C11 108.0(6) . . ?
C13 C12 H12 126.0 . . ?
C12 C13 H13 126.3 . . ?
C12 C13 C14 107.5(5) . . ?
C14 C13 H13 126.3 . . ?
N23 C14 C13 108.4(5) . . ?
N23 C14 C15 125.1(5) . . ?
C15 C14 C13 126.3(5) . . ?
C14 C15 C151 117.0(5) . . ?
C16 C15 C14 124.3(5) . . ?
C16 C15 C151 118.7(5) . . ?
N24 C16 C17 107.8(5) . . ?
C15 C16 N24 128.1(6) . . ?
C15 C16 C17 124.0(5) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 C16 107.6(6) . . ?
C18 C17 H17 126.2 . . ?
C17 C18 H18 126.0 . . ?
C17 C18 C19 108.1(6) . . ?
C19 C18 H18 126.0 . . ?
N24 C19 C18 108.6(5) . . ?
N24 C19 C20 126.5(6) . . ?
C20 C19 C18 124.8(6) . . ?
C1 C20 C19 121.3(6) . . ?
C1 C20 C201 121.1(6) . . ?
C19 C20 C201 117.6(6) . . ?
C1 C21 Au1 124.2(4) . . ?
C4 C21 Au1 125.9(4) . . ?
C4 C21 C1 109.6(5) . . ?
N33 C32 H32 126.8 . . ?
N33 C32 H32A 126.8 . . ?
N2 C32 N33 106.5(6) . . ?
N2 C32 H32 126.8 . . ?
C2 C32 N33 106.5(6) . . ?
C2 C32 H32A 126.8 . . ?
N33 C34 H34 126.7 . . ?
N33 C34 H34A 126.7 . . ?
C3 C34 N33 106.5(6) . . ?
C3 C34 H34 126.7 . . ?
N3 C34 N33 106.5(6) . . ?
N3 C34 H34A 126.7 . . ?
C52 C51 C5 121.0(6) . . ?
C52 C51 C56 118.4(6) . . ?
C56 C51 C5 120.6(6) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(6) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(7) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(6) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(7) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.6(7) . . ?
C55 C56 H56 119.7 . . ?
C102 C101 C10 122.0(6) . . ?
C106 C101 C10 120.5(5) . . ?
C106 C101 C102 117.5(6) . . ?
C101 C102 H102 119.6 . . ?
C103 C102 C101 120.9(6) . . ?
C103 C102 H102 119.6 . . ?
C102 C103 H103 119.7 . . ?
C104 C103 C102 120.5(6) . . ?
C104 C103 H103 119.7 . . ?
C103 C104 H104 120.5 . . ?
C103 C104 C105 119.0(6) . . ?
C105 C104 H104 120.5 . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 121.0(6) . . ?
C106 C105 H105 119.5 . . ?
C101 C106 H106 119.4 . . ?
C105 C106 C101 121.1(6) . . ?
C105 C106 H106 119.4 . . ?
C152 C151 C15 120.8(6) . . ?
C152 C151 C156 118.7(6) . . ?
C156 C151 C15 120.4(6) . . ?
C151 C152 H152 119.8 . . ?
C153 C152 C151 120.4(7) . . ?
C153 C152 H152 119.8 . . ?
C152 C153 H153 119.5 . . ?
C154 C153 C152 121.0(7) . . ?
C154 C153 H153 119.5 . . ?
C153 C154 H154 120.2 . . ?
C153 C154 C155 119.5(6) . . ?
C155 C154 H154 120.2 . . ?
C154 C155 H155 120.2 . . ?
C154 C155 C156 119.7(7) . . ?
C156 C155 H155 120.2 . . ?
C151 C156 C155 120.6(7) . . ?
C151 C156 H156 119.7 . . ?
C155 C156 H156 119.7 . . ?
C202 C201 C20 120.8(6) . . ?
C206 C201 C20 120.2(6) . . ?
C206 C201 C202 119.0(6) . . ?
C201 C202 H202 119.7 . . ?
C201 C202 C203 120.6(7) . . ?
C203 C202 H202 119.7 . . ?
C202 C203 H203 120.2 . . ?
C204 C203 C202 119.6(7) . . ?
C204 C203 H203 120.2 . . ?
C203 C204 H204 119.9 . . ?
C203 C204 C205 120.1(7) . . ?
C205 C204 H204 119.9 . . ?
C204 C205 H205 120.0 . . ?
C204 C205 C206 120.1(7) . . ?
C206 C205 H205 120.0 . . ?
C201 C206 C205 120.5(6) . . ?
C201 C206 H206 119.8 . . ?
C205 C206 H206 119.8 . . ?
C32 N2 C1 142.0(6) . . ?
C32 N2 C3 109.0(5) . . ?
C3 N2 C1 109.0(5) . . ?
C34 C3 C4 142.6(6) . . ?
C34 C3 N2 108.4(6) . . ?
N2 C3 C4 108.9(5) . . ?
C34 N3 C4 142.6(6) . . ?
C34 N3 C2 108.4(6) . . ?
C2 N3 C4 108.9(5) . . ?
C32 C2 C1 142.0(6) . . ?
C32 C2 N3 109.0(5) . . ?
N3 C2 C1 109.0(5) . . ?
Cl4 C22 Cl5 100.7(10) . . ?
Cl4 C22 H22A 111.6 . . ?
Cl4 C22 H22B 111.6 . . ?
Cl5 C22 H22A 111.6 . . ?
Cl5 C22 H22B 111.6 . . ?
H22A C22 H22B 109.4 . . ?
C22A Cl5A Cl5A 137.9(12) . 2_665 ?
Cl4 C22A Cl5A 127.7(14) . . ?
Cl4 C22A H22C 105.4 . . ?
Cl4 C22A H22D 105.4 . . ?
Cl5A C22A H22C 105.4 . . ?
Cl5A C22A H22D 105.4 . . ?
H22C C22A H22D 106.0 . . ?
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 N22 2.030(5) . ?
Au1 N23 2.059(5) . ?
Au1 N24 2.036(5) . ?
Au1 C21 2.003(6) . ?
Au2 Cl1 2.270(2) . ?
Au2 Cl2 2.2623(18) . ?
Au2 Cl3 2.2695(19) . ?
Au2 N33 2.025(5) . ?
N22 C6 1.384(7) . ?
N22 C9 1.384(8) . ?
N23 C11 1.373(8) . ?
N23 C14 1.382(7) . ?
N24 C16 1.384(7) . ?
N24 C19 1.378(8) . ?
N33 C32 1.357(8) . ?
N33 C34 1.363(8) . ?
C1 C20 1.384(9) . ?
C1 C21 1.407(9) . ?
C1 N2 1.440(8) . ?
C1 C2 1.440(8) . ?
C4 C5 1.386(9) . ?
C4 C21 1.402(8) . ?
C4 C3 1.448(8) . ?
C4 N3 1.448(8) . ?
C5 C6 1.388(9) . ?
C5 C51 1.498(8) . ?
C6 C7 1.428(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.357(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(9) . ?
C9 C10 1.409(8) . ?
C10 C11 1.389(8) . ?
C10 C101 1.477(8) . ?
C11 C12 1.447(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.352(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.440(8) . ?
C14 C15 1.400(8) . ?
C15 C16 1.383(8) . ?
C15 C151 1.499(8) . ?
C16 C17 1.441(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.353(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.424(9) . ?
C19 C20 1.398(8) . ?
C20 C201 1.495(8) . ?
C32 H32 0.9500 . ?
C32 H32A 0.9500 . ?
C32 N2 1.347(8) . ?
C32 C2 1.347(8) . ?
C34 H34 0.9500 . ?
C34 H34A 0.9500 . ?
C34 C3 1.349(8) . ?
C34 N3 1.349(8) . ?
C51 C52 1.387(9) . ?
C51 C56 1.393(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(10) . ?
C56 H56 0.9500 . ?
C101 C102 1.407(8) . ?
C101 C106 1.399(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.390(9) . ?
C103 H103 0.9500 . ?
C103 C104 1.382(9) . ?
C104 H104 0.9500 . ?
C104 C105 1.386(9) . ?
C105 H105 0.9500 . ?
C105 C106 1.377(9) . ?
C106 H106 0.9500 . ?
C151 C152 1.390(9) . ?
C151 C156 1.394(9) . ?
C152 H152 0.9500 . ?
C152 C153 1.380(9) . ?
C153 H153 0.9500 . ?
C153 C154 1.377(11) . ?
C154 H154 0.9500 . ?
C154 C155 1.389(11) . ?
C155 H155 0.9500 . ?
C155 C156 1.397(9) . ?
C156 H156 0.9500 . ?
C201 C202 1.385(10) . ?
C201 C206 1.379(9) . ?
C202 H202 0.9500 . ?
C202 C203 1.394(10) . ?
C203 H203 0.9500 . ?
C203 C204 1.372(11) . ?
C204 H204 0.9500 . ?
C204 C205 1.378(11) . ?
C205 H205 0.9500 . ?
C205 C206 1.389(9) . ?
C206 H206 0.9500 . ?
N2 C3 1.358(8) . ?
N3 C2 1.358(8) . ?
Cl4 C22 1.690(19) . ?
Cl4 C22A 1.716(17) . ?
Cl5 C22 1.776(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
Cl5A Cl5A 2.084(13) 2_665 ?
Cl5A C22A 1.846(16) . ?
C22A H22C 0.9900 . ?
C22A H22D 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
Au1 N22 C6 C5 -11.4(9) . . . . ?
Au1 N22 C6 C7 169.8(4) . . . . ?
Au1 N22 C9 C8 -169.8(4) . . . . ?
Au1 N22 C9 C10 14.1(8) . . . . ?
Au1 N23 C11 C10 12.9(9) . . . . ?
Au1 N23 C11 C12 -172.4(4) . . . . ?
Au1 N23 C14 C13 173.1(4) . . . . ?
Au1 N23 C14 C15 -12.4(9) . . . . ?
Au1 N24 C16 C15 -9.6(9) . . . . ?
Au1 N24 C16 C17 174.5(4) . . . . ?
Au1 N24 C19 C18 -174.9(4) . . . . ?
Au1 N24 C19 C20 7.8(9) . . . . ?
Au2 N33 C32 N2 -176.1(4) . . . . ?
Au2 N33 C32 C2 -176.1(4) . . . . ?
Au2 N33 C34 C3 176.4(4) . . . . ?
Au2 N33 C34 N3 176.4(4) . . . . ?
N22 C6 C7 C8 1.4(7) . . . . ?
N22 C9 C10 C11 -4.8(10) . . . . ?
N22 C9 C10 C101 175.5(5) . . . . ?
N23 C11 C12 C13 -2.5(7) . . . . ?
N23 C14 C15 C16 9.0(10) . . . . ?
N23 C14 C15 C151 -172.0(5) . . . . ?
N24 C16 C17 C18 1.7(7) . . . . ?
N24 C19 C20 C1 -4.1(10) . . . . ?
N24 C19 C20 C201 177.3(6) . . . . ?
N33 C32 N2 C1 -176.4(7) . . . . ?
N33 C32 N2 C3 -0.2(7) . . . . ?
N33 C32 C2 C1 -176.4(7) . . . . ?
N33 C32 C2 N3 -0.2(7) . . . . ?
N33 C34 C3 C4 176.8(8) . . . . ?
N33 C34 C3 N2 -0.3(7) . . . . ?
N33 C34 N3 C4 176.8(8) . . . . ?
N33 C34 N3 C2 -0.3(7) . . . . ?
C1 C20 C201 C202 106.3(8) . . . . ?
C1 C20 C201 C206 -74.7(8) . . . . ?
C1 N2 C3 C4 -0.3(7) . . . . ?
C1 N2 C3 C34 177.9(5) . . . . ?
C4 C5 C6 N22 8.0(10) . . . . ?
C4 C5 C6 C7 -173.4(6) . . . . ?
C4 C5 C51 C52 64.9(8) . . . . ?
C4 C5 C51 C56 -113.1(7) . . . . ?
C4 N3 C2 C1 -0.3(7) . . . . ?
C4 N3 C2 C32 -177.8(5) . . . . ?
C5 C4 C21 Au1 -10.1(9) . . . . ?
C5 C4 C21 C1 175.7(6) . . . . ?
C5 C4 C3 C34 6.7(13) . . . . ?
C5 C4 C3 N2 -176.3(6) . . . . ?
C5 C4 N3 C34 6.7(13) . . . . ?
C5 C4 N3 C2 -176.3(6) . . . . ?
C5 C6 C7 C8 -177.4(6) . . . . ?
C5 C51 C52 C53 -177.2(6) . . . . ?
C5 C51 C56 C55 178.2(7) . . . . ?
C6 N22 C9 C8 2.9(6) . . . . ?
C6 N22 C9 C10 -173.2(6) . . . . ?
C6 C5 C51 C52 -116.2(7) . . . . ?
C6 C5 C51 C56 65.8(9) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
C7 C8 C9 N22 -2.0(7) . . . . ?
C7 C8 C9 C10 174.2(6) . . . . ?
C8 C9 C10 C11 179.7(6) . . . . ?
C8 C9 C10 C101 0.0(9) . . . . ?
C9 N22 C6 C5 176.1(6) . . . . ?
C9 N22 C6 C7 -2.7(6) . . . . ?
C9 C10 C11 N23 -9.9(10) . . . . ?
C9 C10 C11 C12 176.2(6) . . . . ?
C9 C10 C101 C102 -60.5(8) . . . . ?
C9 C10 C101 C106 121.6(6) . . . . ?
C10 C11 C12 C13 172.3(6) . . . . ?
C10 C101 C102 C103 -178.1(6) . . . . ?
C10 C101 C106 C105 178.5(6) . . . . ?
C11 N23 C14 C13 -1.9(7) . . . . ?
C11 N23 C14 C15 172.7(6) . . . . ?
C11 C10 C101 C102 119.8(6) . . . . ?
C11 C10 C101 C106 -58.1(8) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
C12 C13 C14 N23 0.3(7) . . . . ?
C12 C13 C14 C15 -174.2(6) . . . . ?
C13 C14 C15 C16 -177.5(6) . . . . ?
C13 C14 C15 C151 1.5(9) . . . . ?
C14 N23 C11 C10 -172.1(6) . . . . ?
C14 N23 C11 C12 2.7(7) . . . . ?
C14 C15 C16 N24 2.8(10) . . . . ?
C14 C15 C16 C17 178.1(6) . . . . ?
C14 C15 C151 C152 -62.5(8) . . . . ?
C14 C15 C151 C156 117.9(7) . . . . ?
C15 C16 C17 C18 -174.3(6) . . . . ?
C15 C151 C152 C153 178.0(6) . . . . ?
C15 C151 C156 C155 -179.1(6) . . . . ?
C16 N24 C19 C18 1.4(7) . . . . ?
C16 N24 C19 C20 -175.8(6) . . . . ?
C16 C15 C151 C152 116.5(7) . . . . ?
C16 C15 C151 C156 -63.0(8) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C17 C18 C19 N24 -0.3(7) . . . . ?
C17 C18 C19 C20 177.0(6) . . . . ?
C18 C19 C20 C1 179.1(6) . . . . ?
C18 C19 C20 C201 0.5(9) . . . . ?
C19 N24 C16 C15 174.0(6) . . . . ?
C19 N24 C16 C17 -1.9(7) . . . . ?
C19 C20 C201 C202 -75.1(8) . . . . ?
C19 C20 C201 C206 103.9(7) . . . . ?
C20 C1 C21 Au1 8.7(9) . . . . ?
C20 C1 C21 C4 -177.0(6) . . . . ?
C20 C1 N2 C32 -5.9(12) . . . . ?
C20 C1 N2 C3 177.8(6) . . . . ?
C20 C1 C2 C32 -5.9(12) . . . . ?
C20 C1 C2 N3 177.8(6) . . . . ?
C20 C201 C202 C203 178.7(8) . . . . ?
C20 C201 C206 C205 -177.0(6) . . . . ?
C21 C1 C20 C19 -4.8(10) . . . . ?
C21 C1 C20 C201 173.7(6) . . . . ?
C21 C1 N2 C32 175.5(8) . . . . ?
C21 C1 N2 C3 -0.8(7) . . . . ?
C21 C1 C2 C32 175.5(8) . . . . ?
C21 C1 C2 N3 -0.8(7) . . . . ?
C21 C4 C5 C6 3.4(10) . . . . ?
C21 C4 C5 C51 -177.7(6) . . . . ?
C21 C4 C3 C34 -175.9(8) . . . . ?
C21 C4 C3 N2 1.2(7) . . . . ?
C21 C4 N3 C34 -175.9(8) . . . . ?
C21 C4 N3 C2 1.2(7) . . . . ?
C32 N33 C34 C3 0.2(7) . . . . ?
C32 N33 C34 N3 0.2(7) . . . . ?
C32 N2 C3 C4 -177.8(5) . . . . ?
C32 N2 C3 C34 0.3(7) . . . . ?
C34 N33 C32 N2 0.0(7) . . . . ?
C34 N33 C32 C2 0.0(7) . . . . ?
C34 N3 C2 C1 177.9(5) . . . . ?
C34 N3 C2 C32 0.3(7) . . . . ?
C51 C5 C6 N22 -170.9(6) . . . . ?
C51 C5 C6 C7 7.7(9) . . . . ?
C51 C52 C53 C54 -0.9(10) . . . . ?
C52 C51 C56 C55 0.2(11) . . . . ?
C52 C53 C54 C55 0.0(11) . . . . ?
C53 C54 C55 C56 1.0(12) . . . . ?
C54 C55 C56 C51 -1.1(12) . . . . ?
C56 C51 C52 C53 0.8(10) . . . . ?
C101 C10 C11 N23 169.8(6) . . . . ?
C101 C10 C11 C12 -4.0(9) . . . . ?
C101 C102 C103 C104 0.0(9) . . . . ?
C102 C101 C106 C105 0.5(9) . . . . ?
C102 C103 C104 C105 -0.2(10) . . . . ?
C103 C104 C105 C106 0.5(10) . . . . ?
C104 C105 C106 C101 -0.7(10) . . . . ?
C106 C101 C102 C103 -0.1(9) . . . . ?
C151 C15 C16 N24 -176.2(6) . . . . ?
C151 C15 C16 C17 -0.9(9) . . . . ?
C151 C152 C153 C154 1.3(10) . . . . ?
C152 C151 C156 C155 1.4(10) . . . . ?
C152 C153 C154 C155 0.8(11) . . . . ?
C153 C154 C155 C156 -1.9(11) . . . . ?
C154 C155 C156 C151 0.8(11) . . . . ?
C156 C151 C152 C153 -2.4(9) . . . . ?
C201 C202 C203 C204 -2.5(14) . . . . ?
C202 C201 C206 C205 2.1(10) . . . . ?
C202 C203 C204 C205 3.7(14) . . . . ?
C203 C204 C205 C206 -2.1(12) . . . . ?
C204 C205 C206 C201 -0.9(10) . . . . ?
C206 C201 C202 C203 -0.4(12) . . . . ?
N2 C1 C20 C19 176.9(6) . . . . ?
N2 C1 C20 C201 -4.6(9) . . . . ?
N2 C1 C21 Au1 -172.8(4) . . . . ?
N2 C1 C21 C4 1.5(7) . . . . ?
C3 C4 C5 C6 -179.7(6) . . . . ?
C3 C4 C5 C51 -0.8(9) . . . . ?
C3 C4 C21 Au1 172.6(4) . . . . ?
C3 C4 C21 C1 -1.7(7) . . . . ?
N3 C4 C5 C6 -179.7(6) . . . . ?
N3 C4 C5 C51 -0.8(9) . . . . ?
N3 C4 C21 Au1 172.6(4) . . . . ?
N3 C4 C21 C1 -1.7(7) . . . . ?
C2 C1 C20 C19 176.9(6) . . . . ?
C2 C1 C20 C201 -4.6(9) . . . . ?
C2 C1 C21 Au1 -172.8(4) . . . . ?
C2 C1 C21 C4 1.5(7) . . . . ?
Cl5A Cl5A C22A Cl4 127.4(19) 2_665 . . . ?
