#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:24:54 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/87/7718701.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_7718701
loop_
_publ_author_name
'Zhang, Jingli'
'Xu, Xingyu'
'Yan, Xiaoyu'
_publ_section_title
;
 Au-involving chalcogen bond in 4-(2-chalcophenyl)-1,2,3-triazolylidene
 Au(i) complexes: synthesis, characterization, and photophysical
 properties
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              9576
_journal_page_last               9583
_journal_paper_doi               10.1039/D4DT03508A
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C30 H37 Au Cl N3 Se'
_chemical_formula_weight         751.00
_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     direct
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-04-07 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                106.567(2)
_cell_angle_beta                 104.031(2)
_cell_angle_gamma                109.117(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2524(7)
_cell_length_b                   13.1157(8)
_cell_length_c                   13.1894(7)
_cell_measurement_reflns_used    4064
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.721
_cell_measurement_theta_min      2.264
_cell_volume                     1491.66(16)
_computing_cell_refinement       'SAINT V8.41'
_computing_data_collection
'Bruker BIS 8.5.0.27 Release/2023-03-20 && ToolAlignment 2023.9-4'
_computing_data_reduction        'SAINT V8.41'
_computing_molecular_graphics    'Mercury CSD, C. F. Macrae et al. 2008'
_computing_publication_material
;FinalCif V118 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_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  0.0890
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32071
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         2.208
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.39
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.263
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7445
_refine_ls_number_restraints     572
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0468P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5510
_reflns_number_total             7445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03508a2.cif
_cod_data_source_block           mo_XR2024164_04_01_3Aul_2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7718697--7718703.cif.'
_cod_database_code               7718701
_shelx_shelxl_version_number     2019/2
_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.
;
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
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
C25 C 0.7410(7) 0.5849(5) 0.4866(5) 0.0338(14) Uani 1 1 d . U . . .
H25 H 0.679977 0.500907 0.470413 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6608(11) 0.6560(8) 0.5293(7) 0.068(2) Uani 1 1 d . U . . .
H26A H 0.633998 0.637427 0.590457 0.103 Uiso 1 1 calc R U . . .
H26B H 0.570510 0.636563 0.466610 0.103 Uiso 1 1 calc R U . . .
H26C H 0.726007 0.740031 0.558580 0.103 Uiso 1 1 calc R U . . .
C27 C 0.8919(9) 0.6237(8) 0.5749(6) 0.067(3) Uani 1 1 d . U . . .
H27A H 0.881982 0.626507 0.647573 0.101 Uiso 1 1 calc R U . . .
H27B H 0.958472 0.701965 0.584585 0.101 Uiso 1 1 calc R U . . .
H27C H 0.933141 0.567692 0.549729 0.101 Uiso 1 1 calc R U . . .
C28 C 0.6780(7) 0.3806(5) 0.0725(5) 0.0313(13) Uani 1 1 d . U . . .
H28 H 0.634156 0.311723 0.091537 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5586(8) 0.3708(6) -0.0292(5) 0.0427(17) Uani 1 1 d . U . . .
H29A H 0.529875 0.298218 -0.094480 0.064 Uiso 1 1 calc R U . . .
H29B H 0.597418 0.438579 -0.048507 0.064 Uiso 1 1 calc R U . . .
H29C H 0.471534 0.369234 -0.010077 0.064 Uiso 1 1 calc R U . . .
C30 C 0.8132(8) 0.3753(7) 0.0452(6) 0.0515(19) Uani 1 1 d . U . . .
H30A H 0.781153 0.302500 -0.020833 0.077 Uiso 1 1 calc R U . . .
H30B H 0.884674 0.377068 0.110975 0.077 Uiso 1 1 calc R U . . .
H30C H 0.860100 0.443049 0.027947 0.077 Uiso 1 1 calc R U . . .
Au1 Au 0.32133(3) 0.05736(2) 0.23305(2) 0.02692(9) Uani 0.8910(9) 1 d D U P A 1
Cl1 Cl 0.1171(2) -0.10602(18) 0.19552(16) 0.0528(6) Uani 0.8910(9) 1 d D U P A 1
Au1A Au 0.3329(3) 0.3301(3) 0.1663(2) 0.0278(7) Uani 0.1090(9) 1 d D U P A 2
Cl1A Cl 0.1446(16) 0.3730(16) 0.0908(15) 0.038(4) Uani 0.1090(9) 1 d D U P A 2
N1 N 0.6456(5) 0.3753(4) 0.2842(4) 0.0219(9) Uani 1 1 d . U . . .
N2 N 0.7346(5) 0.3327(4) 0.3278(4) 0.0231(10) Uani 1 1 d . U . . .
N3 N 0.6396(5) 0.2276(4) 0.3150(4) 0.0211(9) Uani 1 1 d . U . . .
C1 C 0.4939(6) 0.2022(5) 0.2648(4) 0.0230(11) Uani 1 1 d D U . . .
C2 C 0.4994(6) 0.3015(5) 0.2438(4) 0.0217(11) Uani 1 1 d D U . . .
C7 C 0.7127(6) 0.4889(5) 0.2790(5) 0.0238(11) Uani 1 1 d . U . . .
C8 C 0.7573(6) 0.5907(5) 0.3768(5) 0.0283(12) Uani 1 1 d . U . . .
C9 C 0.8182(7) 0.6969(6) 0.3680(6) 0.0367(14) Uani 1 1 d . U . . .
H9 H 0.851052 0.767793 0.432148 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8325(7) 0.7024(5) 0.2680(6) 0.0389(15) Uani 1 1 d . U . . .
H10 H 0.874341 0.776820 0.264171 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7871(7) 0.6019(6) 0.1744(6) 0.0358(14) Uani 1 1 d . U . . .
H11 H 0.797770 0.607712 0.106409 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7255(6) 0.4909(5) 0.1764(5) 0.0279(12) Uani 1 1 d . U . . .
C13 C 0.7006(6) 0.1557(5) 0.3561(5) 0.0271(12) Uani 1 1 d . U . . .
C14 C 0.7221(7) 0.1662(5) 0.4684(5) 0.0319(13) Uani 1 1 d . U . . .
C15 C 0.7813(7) 0.0969(6) 0.5048(5) 0.0353(14) Uani 1 1 d . U . . .
H15 H 0.797396 0.101598 0.580323 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8170(7) 0.0217(6) 0.4341(6) 0.0397(15) Uani 1 1 d . U . . .
H16 H 0.856845 -0.025676 0.461115 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7966(7) 0.0128(6) 0.3239(6) 0.0381(14) Uani 1 1 d . U . . .
H17 H 0.824691 -0.039034 0.276934 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7355(7) 0.0787(5) 0.2814(5) 0.0312(13) Uani 1 1 d . U . . .
C19 C 0.6859(8) 0.2541(7) 0.5471(6) 0.0438(16) Uani 1 1 d . U . . .
H19 H 0.638985 0.290829 0.501574 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5751(11) 0.1920(9) 0.5926(8) 0.076(3) Uani 1 1 d . U . . .
H20A H 0.543091 0.247584 0.634521 0.114 Uiso 1 1 calc R U . . .
H20B H 0.622370 0.162057 0.643784 0.114 Uiso 1 1 calc R U . . .
H20C H 0.488628 0.126250 0.528920 0.114 Uiso 1 1 calc R U . . .
C21 C 0.8262(10) 0.3504(9) 0.6426(8) 0.083(3) Uani 1 1 d . U . . .
H21A H 0.801565 0.407622 0.690740 0.125 Uiso 1 1 calc R U . . .
H21B H 0.894121 0.389927 0.610638 0.125 Uiso 1 1 calc R U . . .
H21C H 0.874177 0.316374 0.688398 0.125 Uiso 1 1 calc R U . . .
C22 C 0.7091(7) 0.0673(5) 0.1590(5) 0.0362(14) Uani 1 1 d . U . . .
H22 H 0.664129 0.121589 0.145445 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5987(8) -0.0587(6) 0.0760(5) 0.0427(17) Uani 1 1 d . U . . .
H23A H 0.580809 -0.064997 -0.002425 0.064 Uiso 1 1 calc R U . . .
H23B H 0.504826 -0.078073 0.088601 0.064 Uiso 1 1 calc R U . . .
H23C H 0.640066 -0.113584 0.088855 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8544(8) 0.1023(7) 0.1382(6) 0.053(2) Uani 1 1 d . U . . .
H24A H 0.834278 0.097342 0.059963 0.080 Uiso 1 1 calc R U . . .
H24B H 0.899221 0.048868 0.149335 0.080 Uiso 1 1 calc R U . . .
H24C H 0.922953 0.183040 0.191737 0.080 Uiso 1 1 calc R U . . .
Se1 Se 0.20144(8) 0.20343(7) 0.08222(7) 0.0347(2) Uani 0.8270(18) 1 d D U P A 1
C3 C 0.3839(11) 0.3277(9) 0.1924(9) 0.0259(19) Uani 0.8270(18) 1 d D U P A 1
C4 C 0.3707(11) 0.4308(8) 0.2028(8) 0.0325(19) Uani 0.8270(18) 1 d D U P A 1
H4 H 0.451827 0.504594 0.252140 0.039 Uiso 0.8270(18) 1 calc R U P A 1
C5 C 0.2361(9) 0.4251(7) 0.1396(6) 0.0280(14) Uani 0.8270(18) 1 d D U P A 1
H5 H 0.218153 0.492895 0.146520 0.034 Uiso 0.8270(18) 1 calc R U P A 1
C6 C 0.1357(10) 0.3182(8) 0.0695(7) 0.0313(17) Uani 0.8270(18) 1 d D U P A 1
H6 H 0.040980 0.301266 0.018452 0.038 Uiso 0.8270(18) 1 calc R U P A 1
Se1A Se 0.3936(14) 0.4766(11) 0.2325(10) 0.034(2) Uani 0.0640(17) 1 d D U P A 3
C3A C 0.377(2) 0.3202(19) 0.1916(16) 0.030(3) Uani 0.0640(17) 1 d D U P A 3
C4A C 0.236(3) 0.2473(18) 0.112(3) 0.031(4) Uani 0.0640(17) 1 d D U P A 3
H4A H 0.203795 0.164528 0.079406 0.038 Uiso 0.0640(17) 1 calc R U P A 3
C5A C 0.140(3) 0.297(2) 0.078(4) 0.031(4) Uani 0.0640(17) 1 d D U P A 3
H5A H 0.041922 0.251524 0.023747 0.037 Uiso 0.0640(17) 1 calc R U P A 3
C6A C 0.198(2) 0.413(2) 0.129(3) 0.032(4) Uani 0.0640(17) 1 d D U P A 3
H6A H 0.145881 0.458208 0.115223 0.038 Uiso 0.0640(17) 1 calc R U P A 3
Se1B Se 0.1743(7) 0.0714(6) 0.1577(6) 0.0433(15) Uani 0.1090(9) 1 d D U P A 2
C3B C 0.3720(16) 0.091(2) 0.228(5) 0.034(4) Uani 0.1090(9) 1 d D U P A 2
C4B C 0.359(2) -0.016(2) 0.231(4) 0.030(4) Uani 0.1090(9) 1 d D U P A 2
H4B H 0.445069 -0.025112 0.265997 0.036 Uiso 0.1090(9) 1 calc R U P A 2
C5B C 0.219(3) -0.1102(19) 0.184(4) 0.033(4) Uani 0.1090(9) 1 d D U P A 2
H5B H 0.204207 -0.188226 0.173736 0.040 Uiso 0.1090(9) 1 calc R U P A 2
C6B C 0.108(2) -0.081(2) 0.153(5) 0.033(5) Uani 0.1090(9) 1 d D U P A 2
H6B H 0.006814 -0.132185 0.131485 0.040 Uiso 0.1090(9) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Au Au -2.0133 8.8022 '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'
Se Se -0.0929 2.2259 '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'
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
C27 C25 C26 111.8(6) . . ?
C27 C25 C8 109.7(6) . . ?
C26 C25 C8 111.7(6) . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C8 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12 C28 C29 111.7(5) . . ?
C12 C28 C30 110.4(5) . . ?
C29 C28 C30 111.9(5) . . ?
C12 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 Au1 Cl1 177.90(18) . . ?
C2 Au1A Cl1A 175.5(5) . . ?
N2 N1 C2 113.7(4) . . ?
N2 N1 C7 118.0(4) . . ?
C2 N1 C7 128.2(5) . . ?
N1 N2 N3 102.8(4) . . ?
N2 N3 C1 114.4(4) . . ?
N2 N3 C13 117.9(4) . . ?
C1 N3 C13 127.7(5) . . ?
N3 C1 C2 103.3(4) . . ?
N3 C1 C3B 125.7(8) . . ?
C2 C1 C3B 130.2(10) . . ?
N3 C1 Au1 126.5(4) . . ?
C2 C1 Au1 130.2(4) . . ?
N1 C2 C1 105.8(5) . . ?
N1 C2 C3 123.8(6) . . ?
C1 C2 C3 130.4(6) . . ?
N1 C2 C3A 127.7(10) . . ?
C1 C2 C3A 126.5(10) . . ?
N1 C2 Au1A 125.9(4) . . ?
C1 C2 Au1A 128.3(4) . . ?
C12 C7 C8 123.8(5) . . ?
C12 C7 N1 118.1(5) . . ?
C8 C7 N1 118.1(5) . . ?
C9 C8 C7 116.4(5) . . ?
C9 C8 C25 121.4(5) . . ?
C7 C8 C25 122.3(5) . . ?
C8 C9 C10 121.5(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.5(6) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 116.2(5) . . ?
C11 C12 C28 120.8(5) . . ?
C7 C12 C28 123.1(5) . . ?
C18 C13 C14 123.2(6) . . ?
C18 C13 N3 118.1(5) . . ?
C14 C13 N3 118.7(5) . . ?
C15 C14 C13 117.1(6) . . ?
C15 C14 C19 122.0(6) . . ?
C13 C14 C19 120.9(6) . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 121.5(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 120.5(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 116.8(6) . . ?
C17 C18 C22 120.8(6) . . ?
C13 C18 C22 122.4(6) . . ?
C21 C19 C20 111.4(7) . . ?
C21 C19 C14 110.5(6) . . ?
C20 C19 C14 110.6(7) . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C14 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 111.5(6) . . ?
C18 C22 C23 109.9(5) . . ?
C24 C22 C23 110.8(5) . . ?
C18 C22 H22 108.2 . . ?
C24 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 Se1 C3 87.5(4) . . ?
C4 C3 C2 133.6(10) . . ?
C4 C3 Se1 106.8(7) . . ?
C2 C3 Se1 119.6(7) . . ?
C3 C4 C5 118.7(9) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C6 C5 C4 114.7(8) . . ?
C6 C5 H5 122.7 . . ?
C4 C5 H5 122.7 . . ?
C5 C6 Se1 112.1(6) . . ?
C5 C6 H6 123.9 . . ?
Se1 C6 H6 123.9 . . ?
C6A Se1A C3A 87.3(7) . . ?
C4A C3A C2 134.2(19) . . ?
C4A C3A Se1A 106.8(11) . . ?
C2 C3A Se1A 119.0(14) . . ?
C3A C4A C5A 118.8(14) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
C6A C5A C4A 114.6(14) . . ?
C6A C5A H5A 122.7 . . ?
C4A C5A H5A 122.7 . . ?
C5A C6A Se1A 112.5(11) . . ?
C5A C6A H6A 123.8 . . ?
Se1A C6A H6A 123.8 . . ?
C6B Se1B C3B 87.6(7) . . ?
C4B C3B C1 134.0(15) . . ?
C4B C3B Se1B 106.1(10) . . ?
C1 C3B Se1B 119.9(11) . . ?
C3B C4B C5B 119.1(14) . . ?
C3B C4B H4B 120.5 . . ?
C5B C4B H4B 120.5 . . ?
C6B C5B C4B 114.1(14) . . ?
C6B C5B H5B 123.0 . . ?
C4B C5B H5B 123.0 . . ?
C5B C6B Se1B 112.2(12) . . ?
C5B C6B H6B 123.9 . . ?
Se1B C6B H6B 123.9 . . ?
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
C25 C27 1.510(10) . ?
C25 C26 1.513(9) . ?
C25 C8 1.518(8) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C12 1.514(8) . ?
C28 C29 1.522(9) . ?
C28 C30 1.532(9) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Au1 C1 1.975(5) . ?
Au1 Cl1 2.2747(18) . ?
Au1A C2 1.973(6) . ?
Au1A Cl1A 2.265(9) . ?
N1 N2 1.318(6) . ?
N1 C2 1.354(7) . ?
N1 C7 1.452(7) . ?
N2 N3 1.337(6) . ?
N3 C1 1.360(7) . ?
N3 C13 1.445(7) . ?
C1 C2 1.394(8) . ?
C1 C3B 1.422(14) . ?
C2 C3 1.410(11) . ?
C2 C3A 1.413(14) . ?
C7 C12 1.398(8) . ?
C7 C8 1.410(8) . ?
C8 C9 1.378(8) . ?
C9 C10 1.382(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(8) . ?
C11 H11 0.9500 . ?
C13 C18 1.399(8) . ?
C13 C14 1.402(8) . ?
C14 C15 1.376(9) . ?
C14 C19 1.526(9) . ?
C15 C16 1.362(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(9) . ?
C17 H17 0.9500 . ?
C18 C22 1.524(8) . ?
C19 C21 1.509(10) . ?
C19 C20 1.523(11) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.526(10) . ?
C22 C23 1.534(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Se1 C6 1.871(9) . ?
Se1 C3 1.898(10) . ?
C3 C4 1.375(14) . ?
C4 C5 1.395(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.317(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
Se1A C6A 1.872(13) . ?
Se1A C3A 1.902(14) . ?
C3A C4A 1.378(17) . ?
C4A C5A 1.395(15) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.316(14) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
Se1B C6B 1.871(13) . ?
Se1B C3B 1.907(14) . ?
C3B C4B 1.385(16) . ?
C4B C5B 1.397(15) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.317(14) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
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 N2 N3 -0.5(5) . . . . ?
C7 N1 N2 N3 -177.2(4) . . . . ?
N1 N2 N3 C1 0.0(6) . . . . ?
N1 N2 N3 C13 -179.1(4) . . . . ?
N2 N3 C1 C2 0.4(6) . . . . ?
C13 N3 C1 C2 179.5(5) . . . . ?
N2 N3 C1 C3B 171(3) . . . . ?
C13 N3 C1 C3B -10(4) . . . . ?
N2 N3 C1 Au1 -179.2(4) . . . . ?
C13 N3 C1 Au1 -0.2(8) . . . . ?
N2 N1 C2 C1 0.8(6) . . . . ?
C7 N1 C2 C1 177.1(5) . . . . ?
N2 N1 C2 C3 -179.4(6) . . . . ?
C7 N1 C2 C3 -3.1(10) . . . . ?
N2 N1 C2 C3A -179.5(11) . . . . ?
C7 N1 C2 C3A -3.3(13) . . . . ?
N2 N1 C2 Au1A -177.1(4) . . . . ?
C7 N1 C2 Au1A -0.8(8) . . . . ?
N3 C1 C2 N1 -0.7(6) . . . . ?
C3B C1 C2 N1 -171(4) . . . . ?
Au1 C1 C2 N1 178.9(4) . . . . ?
N3 C1 C2 C3 179.5(7) . . . . ?
Au1 C1 C2 C3 -0.9(10) . . . . ?
N3 C1 C2 C3A 179.6(10) . . . . ?
N3 C1 C2 Au1A 177.1(4) . . . . ?
C3B C1 C2 Au1A 7(4) . . . . ?
N2 N1 C7 C12 97.6(6) . . . . ?
C2 N1 C7 C12 -78.6(7) . . . . ?
N2 N1 C7 C8 -84.2(6) . . . . ?
C2 N1 C7 C8 99.7(7) . . . . ?
C12 C7 C8 C9 -0.8(9) . . . . ?
N1 C7 C8 C9 -178.9(5) . . . . ?
C12 C7 C8 C25 179.8(6) . . . . ?
N1 C7 C8 C25 1.6(8) . . . . ?
C27 C25 C8 C9 -72.0(8) . . . . ?
C26 C25 C8 C9 52.6(9) . . . . ?
C27 C25 C8 C7 107.5(7) . . . . ?
C26 C25 C8 C7 -127.9(7) . . . . ?
C7 C8 C9 C10 0.8(9) . . . . ?
C25 C8 C9 C10 -179.7(6) . . . . ?
C8 C9 C10 C11 -0.4(10) . . . . ?
C9 C10 C11 C12 -0.1(10) . . . . ?
C10 C11 C12 C7 0.2(9) . . . . ?
C10 C11 C12 C28 -179.0(6) . . . . ?
C8 C7 C12 C11 0.3(9) . . . . ?
N1 C7 C12 C11 178.4(5) . . . . ?
C8 C7 C12 C28 179.5(5) . . . . ?
N1 C7 C12 C28 -2.3(8) . . . . ?
C29 C28 C12 C11 -60.3(8) . . . . ?
C30 C28 C12 C11 64.8(8) . . . . ?
C29 C28 C12 C7 120.5(6) . . . . ?
C30 C28 C12 C7 -114.4(7) . . . . ?
N2 N3 C13 C18 -89.4(6) . . . . ?
C1 N3 C13 C18 91.6(7) . . . . ?
N2 N3 C13 C14 90.6(6) . . . . ?
C1 N3 C13 C14 -88.5(7) . . . . ?
C18 C13 C14 C15 0.3(9) . . . . ?
N3 C13 C14 C15 -179.6(5) . . . . ?
C18 C13 C14 C19 178.3(6) . . . . ?
N3 C13 C14 C19 -1.6(9) . . . . ?
C13 C14 C15 C16 0.0(9) . . . . ?
C19 C14 C15 C16 -177.9(6) . . . . ?
C14 C15 C16 C17 0.6(10) . . . . ?
C15 C16 C17 C18 -1.5(11) . . . . ?
C16 C17 C18 C13 1.8(10) . . . . ?
C16 C17 C18 C22 -178.5(6) . . . . ?
C14 C13 C18 C17 -1.2(9) . . . . ?
N3 C13 C18 C17 178.7(5) . . . . ?
C14 C13 C18 C22 179.1(6) . . . . ?
N3 C13 C18 C22 -1.0(8) . . . . ?
C15 C14 C19 C21 65.2(9) . . . . ?
C13 C14 C19 C21 -112.7(8) . . . . ?
C15 C14 C19 C20 -58.6(9) . . . . ?
C13 C14 C19 C20 123.5(7) . . . . ?
C17 C18 C22 C24 -61.6(8) . . . . ?
C13 C18 C22 C24 118.1(7) . . . . ?
C17 C18 C22 C23 61.8(8) . . . . ?
C13 C18 C22 C23 -118.6(6) . . . . ?
N1 C2 C3 C4 -27.2(15) . . . . ?
C1 C2 C3 C4 152.6(10) . . . . ?
N1 C2 C3 Se1 151.8(5) . . . . ?
C1 C2 C3 Se1 -28.4(11) . . . . ?
C6 Se1 C3 C4 -0.3(8) . . . . ?
C6 Se1 C3 C2 -179.6(8) . . . . ?
C2 C3 C4 C5 -178.5(9) . . . . ?
Se1 C3 C4 C5 2.3(12) . . . . ?
C3 C4 C5 C6 -3.9(13) . . . . ?
C4 C5 C6 Se1 3.3(10) . . . . ?
C3 Se1 C6 C5 -1.7(7) . . . . ?
N1 C2 C3A C4A 150.8(17) . . . . ?
C1 C2 C3A C4A -29.6(10) . . . . ?
N1 C2 C3A Se1A -29.2(17) . . . . ?
C1 C2 C3A Se1A 150.4(10) . . . . ?
C2 C3A C4A C5A 180.0(3) . . . . ?
Se1A C3A C4A C5A 0.00(19) . . . . ?
C3A C4A C5A C6A 0.0(4) . . . . ?
C4A C5A C6A Se1A 0.0(4) . . . . ?
C3A Se1A C6A C5A 0.0(3) . . . . ?
N3 C1 C3B C4B 2(9) . . . . ?
C2 C1 C3B C4B 170(5) . . . . ?
N3 C1 C3B Se1B -180(2) . . . . ?
C2 C1 C3B Se1B -11(6) . . . . ?
C1 C3B C4B C5B -179(6) . . . . ?
Se1B C3B C4B C5B 3(7) . . . . ?
C3B C4B C5B C6B -9(8) . . . . ?
C4B C5B C6B Se1B 11(6) . . . . ?
C3B Se1B C6B C5B -8(5) . . . . ?
