#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:37:47 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063258.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_7063258
loop_
_publ_author_name
'Bardina, Elena E.'
'Matnurov, Egor M.'
'Bakaev, Ivan V.'
'Rakhmanova, Mariana I.'
'Davydova, Maria P.'
'Artem’ev, Alexander V.'
'Babak, Maria V.'
'Gushchin, Artem L.'
_publ_section_title
;
 Dinuclear gold(i) complexes with pyrimidine- and m-carborane-based
 bisphosphine ligands: synthesis, structure, photoluminescence and
 cytotoxicity against malignant pleural mesothelioma
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11918
_journal_page_last               11924
_journal_paper_doi               10.1039/D4NJ02047B
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C28 H22 Au2 Cl2 N2 P2'
_chemical_formula_weight         913.25
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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_method           SHELXL-2019/3
_audit_update_record
;
2024-04-27 deposited with the CCDC.	2024-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                94.5480(10)
_cell_angle_beta                 91.6010(10)
_cell_angle_gamma                90.4710(10)
_cell_formula_units_Z            4
_cell_length_a                   9.2240(2)
_cell_length_b                   13.7796(3)
_cell_length_c                   21.7778(4)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.22
_cell_volume                     2758.08(10)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
Data collection was performed by Aleksandr S. Sukhikh
 in XRD Facility of NIIC SB RAS.
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51948
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.523
_diffrn_reflns_theta_min         1.690
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    10.957
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_recrystallization_method
'slow diffusion of diethyl ether into a solution of complexes in dichloromethane'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.584
_refine_diff_density_min         -2.154
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         16837
_refine_ls_number_restraints     739
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0296
_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)+0.8746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14870
_reflns_number_total             16837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02047b2.cif
_cod_data_source_block           ES-1
_cod_depositor_comments
'Adding full bibliography for 7063258--7063259.cif.'
_cod_database_code               7063258
_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_min   0.218
_shelx_estimated_absorpt_t_max   0.290
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
Au4 Au -0.38264(2) -0.06421(2) 0.23574(2) 0.02375(3) Uani 1 1 d . . . . .
Cl4 Cl -0.61599(10) -0.02538(8) 0.21077(5) 0.0401(2) Uani 1 1 d . . . . .
P4 P -0.15618(9) -0.10995(6) 0.25522(4) 0.01990(16) Uani 1 1 d . . . . .
N3 N -0.0355(3) 0.0472(2) 0.21574(13) 0.0243(6) Uani 1 1 d . . . . .
N4 N 0.1428(3) 0.1553(2) 0.26546(13) 0.0247(6) Uani 1 1 d . . . . .
C35 C 0.1494(3) 0.0987(2) 0.31250(14) 0.0199(6) Uani 1 1 d . . . . .
C36 C 0.0622(3) 0.0171(2) 0.31467(14) 0.0202(6) Uani 1 1 d . . . . .
H36 H 0.065124 -0.021205 0.349088 0.024 Uiso 1 1 calc R U . . .
C37 C -0.0293(3) -0.0061(2) 0.26430(14) 0.0192(6) Uani 1 1 d . . . . .
C38 C 0.0503(4) 0.1257(2) 0.21953(16) 0.0262(7) Uani 1 1 d . . . . .
H38 H 0.045052 0.165043 0.185675 0.031 Uiso 1 1 calc R U . . .
C39 C 0.2775(4) 0.0519(2) 0.42954(15) 0.0230(6) Uani 1 1 d . . . . .
C40 C 0.1957(5) 0.0645(3) 0.48109(18) 0.0369(9) Uani 1 1 d . . . . .
H40 H 0.138001 0.120964 0.487565 0.044 Uiso 1 1 calc R U . . .
C41 C 0.1970(6) -0.0057(3) 0.5243(2) 0.0505(12) Uani 1 1 d . . . . .
H41 H 0.140621 0.003779 0.560060 0.061 Uiso 1 1 calc R U . . .
C42 C 0.2784(5) -0.0873(3) 0.51527(19) 0.0402(9) Uani 1 1 d . . . . .
H42 H 0.277970 -0.135094 0.544408 0.048 Uiso 1 1 calc R U . . .
C43 C 0.3607(5) -0.1001(3) 0.4641(2) 0.0484(11) Uani 1 1 d . . . . .
H43 H 0.417257 -0.157144 0.457641 0.058 Uiso 1 1 calc R U . . .
C44 C 0.3622(5) -0.0309(3) 0.4218(2) 0.0411(10) Uani 1 1 d . . . . .
H44 H 0.421824 -0.039828 0.386925 0.049 Uiso 1 1 calc R U . . .
C45 C -0.1342(4) -0.1779(2) 0.32240(15) 0.0252(7) Uani 1 1 d . . . . .
C46 C -0.0013(5) -0.2160(3) 0.33941(19) 0.0392(9) Uani 1 1 d . . . . .
H46 H 0.082712 -0.203792 0.316859 0.047 Uiso 1 1 calc R U . . .
C47 C 0.0078(6) -0.2721(4) 0.3896(2) 0.0562(13) Uani 1 1 d . . . . .
H47 H 0.098654 -0.297302 0.401889 0.067 Uiso 1 1 calc R U . . .
C48 C -0.1155(6) -0.2913(4) 0.4217(2) 0.0556(13) Uani 1 1 d . . . . .
H48 H -0.109247 -0.330969 0.455364 0.067 Uiso 1 1 calc R U . . .
C49 C -0.2450(5) -0.2537(4) 0.40524(19) 0.0477(11) Uani 1 1 d . . . . .
H49 H -0.328834 -0.266904 0.427676 0.057 Uiso 1 1 calc R U . . .
C50 C -0.2558(4) -0.1967(3) 0.35625(17) 0.0341(8) Uani 1 1 d . . . . .
H50 H -0.346697 -0.169941 0.345467 0.041 Uiso 1 1 calc R U . . .
C51 C -0.0781(4) -0.1831(2) 0.19138(15) 0.0229(6) Uani 1 1 d . . . . .
C52 C 0.0696(4) -0.1772(3) 0.18071(17) 0.0303(8) Uani 1 1 d . . . . .
H52 H 0.131173 -0.135592 0.206935 0.036 Uiso 1 1 calc R U . . .
C53 C 0.1259(5) -0.2331(3) 0.1312(2) 0.0432(10) Uani 1 1 d . . . . .
H53 H 0.226708 -0.229709 0.123652 0.052 Uiso 1 1 calc R U . . .
C54 C 0.0379(6) -0.2926(3) 0.09334(19) 0.0496(12) Uani 1 1 d . . . . .
H54 H 0.077637 -0.329587 0.059292 0.060 Uiso 1 1 calc R U . . .
C55 C -0.1085(6) -0.2997(3) 0.10399(18) 0.0447(10) Uani 1 1 d . . . . .
H55 H -0.169018 -0.341815 0.077625 0.054 Uiso 1 1 calc R U . . .
C56 C -0.1671(4) -0.2448(2) 0.15347(16) 0.0300(8) Uani 1 1 d . . . . .
H56 H -0.267655 -0.249656 0.161223 0.036 Uiso 1 1 calc R U . . .
Au1 Au 0.56872(2) 0.34961(2) -0.01129(2) 0.02606(4) Uani 1 1 d . . . . .
Cl1 Cl 0.45188(15) 0.43921(9) -0.08092(5) 0.0540(3) Uani 1 1 d . . . . .
P1 P 0.68785(9) 0.26514(6) 0.05626(4) 0.01962(16) Uani 1 1 d . . . . .
P2 P 0.66947(9) 0.44375(6) 0.30017(4) 0.01980(16) Uani 1 1 d . . . . .
N1 N 0.4807(3) 0.2450(2) 0.13895(13) 0.0254(6) Uani 1 1 d . . . . .
N2 N 0.4717(3) 0.3217(2) 0.24143(13) 0.0262(6) Uani 1 1 d . . . . .
C1 C 0.6886(4) 0.1348(2) 0.04151(15) 0.0237(6) Uani 1 1 d . . . . .
C2 C 0.6651(4) 0.0930(3) -0.01847(16) 0.0312(8) Uani 1 1 d . . . . .
H2 H 0.643061 0.133324 -0.050814 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6737(5) -0.0061(3) -0.03114(19) 0.0429(10) Uani 1 1 d . . . . .
H3 H 0.657397 -0.034199 -0.072024 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7065(6) -0.0651(3) 0.0165(2) 0.0494(12) Uani 1 1 d . . . . .
H4 H 0.712147 -0.133632 0.008148 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7304(5) -0.0241(3) 0.0753(2) 0.0447(10) Uani 1 1 d . . . . .
H5 H 0.754480 -0.064613 0.107345 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7202(4) 0.0750(3) 0.08881(17) 0.0316(8) Uani 1 1 d . . . . .
H6 H 0.734515 0.102429 0.129976 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8771(3) 0.3044(2) 0.06682(14) 0.0205(6) Uani 1 1 d . . . . .
C8 C 0.9073(4) 0.4047(3) 0.06985(18) 0.0303(8) Uani 1 1 d . . . . .
H8 H 0.830549 0.449775 0.066870 0.036 Uiso 1 1 calc R U . . .
C9 C 1.0494(4) 0.4375(3) 0.0772(2) 0.0375(9) Uani 1 1 d . . . . .
H9 H 1.070325 0.505315 0.079736 0.045 Uiso 1 1 calc R U . . .
C10 C 1.1618(4) 0.3711(3) 0.08086(18) 0.0356(8) Uani 1 1 d . . . . .
H10 H 1.259331 0.393849 0.085616 0.043 Uiso 1 1 calc R U . . .
C11 C 1.1322(4) 0.2728(3) 0.07762(17) 0.0308(8) Uani 1 1 d . . . . .
H11 H 1.209085 0.227780 0.080493 0.037 Uiso 1 1 calc R U . . .
C12 C 0.9903(4) 0.2395(3) 0.07018(15) 0.0248(7) Uani 1 1 d . . . . .
H12 H 0.970448 0.171492 0.067364 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6106(3) 0.2868(2) 0.13298(14) 0.0190(6) Uani 1 1 d . . . . .
C14 C 0.4201(4) 0.2636(3) 0.19352(17) 0.0294(7) Uani 1 1 d . . . . .
H14 H 0.330053 0.231989 0.198969 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6009(3) 0.3628(2) 0.23421(14) 0.0194(6) Uani 1 1 d . . . . .
C16 C 0.6770(3) 0.3463(2) 0.17983(14) 0.0200(6) Uani 1 1 d . . . . .
H16 H 0.769946 0.374622 0.175258 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5603(3) 0.5510(2) 0.29430(15) 0.0204(6) Uani 1 1 d . . . . .
C18 C 0.5463(3) 0.5951(2) 0.23894(16) 0.0244(7) Uani 1 1 d . . . . .
H18 H 0.594518 0.568167 0.203648 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4636(4) 0.6771(3) 0.23489(18) 0.0293(7) Uani 1 1 d . . . . .
H19 H 0.454749 0.706265 0.196899 0.035 Uiso 1 1 calc R U . . .
C20 C 0.3934(4) 0.7171(3) 0.2861(2) 0.0353(9) Uani 1 1 d . . . . .
H20 H 0.337925 0.774535 0.283537 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4042(4) 0.6734(3) 0.3407(2) 0.0394(9) Uani 1 1 d . . . . .
H21 H 0.353965 0.700016 0.375471 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4877(4) 0.5908(3) 0.34547(17) 0.0283(7) Uani 1 1 d . . . . .
H22 H 0.495257 0.561542 0.383466 0.034 Uiso 1 1 calc R U . . .
C23 C 0.8528(3) 0.4697(2) 0.27833(17) 0.0243(7) Uani 1 1 d . . . . .
C24 C 0.9519(4) 0.3932(3) 0.27926(18) 0.0295(7) Uani 1 1 d . . . . .
H24 H 0.922148 0.332083 0.292174 0.035 Uiso 1 1 calc R U . . .
C25 C 1.0930(4) 0.4065(3) 0.26144(19) 0.0337(8) Uani 1 1 d . . . . .
H25 H 1.159497 0.354236 0.261570 0.040 Uiso 1 1 calc R U . . .
C26 C 1.1374(4) 0.4957(3) 0.2434(2) 0.0351(9) Uani 1 1 d . . . . .
H26 H 1.234140 0.504566 0.230927 0.042 Uiso 1 1 calc R U . . .
C27 C 1.0408(4) 0.5720(3) 0.2437(2) 0.0397(10) Uani 1 1 d . . . . .
H27 H 1.071896 0.633478 0.231658 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8992(4) 0.5596(3) 0.2613(2) 0.0334(9) Uani 1 1 d . . . . .
H28 H 0.833742 0.612484 0.261675 0.040 Uiso 1 1 calc R U . . .
C29 C 0.0363(7) 0.2517(5) 0.4212(3) 0.0286(16) Uani 0.497(4) 1 d D U P A 1
H29 H -0.015739 0.191754 0.420030 0.034 Uiso 0.497(4) 1 calc R U P A 1
C30 C 0.1802(8) 0.2532(5) 0.4026(3) 0.0169(13) Uani 0.497(4) 1 d D U P A 1
C31 C 0.2533(7) 0.3414(5) 0.4021(3) 0.0293(16) Uani 0.497(4) 1 d D U P A 1
H31 H 0.350045 0.343698 0.388408 0.035 Uiso 0.497(4) 1 calc R U P A 1
C32 C 0.1833(10) 0.4261(6) 0.4221(5) 0.043(2) Uani 0.497(4) 1 d D U P A 1
H32 H 0.232821 0.486823 0.421873 0.052 Uiso 0.497(4) 1 calc R U P A 1
C33 C 0.0447(9) 0.4241(6) 0.4419(4) 0.0393(19) Uani 0.497(4) 1 d D U P A 1
H33 H -0.000685 0.482944 0.456133 0.047 Uiso 0.497(4) 1 calc R U P A 1
C34 C -0.0297(7) 0.3372(5) 0.4413(3) 0.0314(16) Uani 0.497(4) 1 d D U P A 1
H34 H -0.126665 0.336118 0.454821 0.038 Uiso 0.497(4) 1 calc R U P A 1
Cl3A Cl 0.7335(11) 0.1655(10) 0.3150(6) 0.0315(10) Uani 0.497(4) 1 d . . P A 1
Au3A Au 0.49306(16) 0.16055(9) 0.33981(5) 0.01876(13) Uani 0.497(4) 1 d . . P A
1
P3A P 0.2696(7) 0.1441(8) 0.3728(5) 0.0179(10) Uani 0.497(4) 1 d . . P A 1
C29B C 0.2464(7) 0.2540(5) 0.4062(3) 0.0168(13) Uani 0.503(4) 1 d D U P A 2
C30B C 0.1100(7) 0.2929(5) 0.3991(3) 0.0253(14) Uani 0.503(4) 1 d D U P A 2
H30B H 0.033535 0.254196 0.379666 0.030 Uiso 0.503(4) 1 calc R U P A 2
C31B C 0.0847(8) 0.3891(5) 0.4205(3) 0.0290(15) Uani 0.503(4) 1 d D U P A 2
H31B H -0.008943 0.415849 0.415195 0.035 Uiso 0.503(4) 1 calc R U P A 2
C32B C 0.3554(6) 0.3102(4) 0.4377(3) 0.0226(13) Uani 0.503(4) 1 d D U P A 2
H32B H 0.448465 0.283224 0.444451 0.027 Uiso 0.503(4) 1 calc R U P A 2
C33B C 0.3277(7) 0.4052(5) 0.4592(3) 0.0263(14) Uani 0.503(4) 1 d D U P A 2
H33B H 0.401762 0.443060 0.481067 0.032 Uiso 0.503(4) 1 calc R U P A 2
C34B C 0.1938(8) 0.4454(6) 0.4493(4) 0.0277(17) Uani 0.503(4) 1 d D U P A 2
H34B H 0.177033 0.511728 0.462219 0.033 Uiso 0.503(4) 1 calc R U P A 2
Cl3B Cl 0.7568(11) 0.1671(9) 0.3058(6) 0.0345(13) Uani 0.503(4) 1 d . . P A 2
Au3B Au 0.52455(16) 0.14643(10) 0.33589(6) 0.01991(14) Uani 0.503(4) 1 d . . P A
2
P3B P 0.3005(7) 0.1357(7) 0.3722(5) 0.0156(9) Uani 0.503(4) 1 d . . P A 2
Au2A Au 0.68675(11) 0.38631(2) 0.38965(2) 0.01785(11) Uani 0.511(2) 1 d . . P B
3
Cl2A Cl 0.71701(19) 0.34475(12) 0.48933(7) 0.0286(4) Uani 0.511(2) 1 d . . P B 3
Au2B Au 0.62648(12) 0.38220(3) 0.39351(2) 0.01831(12) Uani 0.489(2) 1 d . . P B
4
Cl2B Cl 0.5847(2) 0.33686(13) 0.49108(8) 0.0280(4) Uani 0.489(2) 1 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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
P4 Au4 Cl4 176.25(3) . . ?
C45 P4 C51 106.70(15) . . ?
C45 P4 C37 107.68(16) . . ?
C51 P4 C37 101.37(15) . . ?
C45 P4 Au4 114.52(12) . . ?
C51 P4 Au4 113.37(12) . . ?
C37 P4 Au4 112.19(10) . . ?
C38 N3 C37 115.6(3) . . ?
C38 N4 C35 115.5(3) . . ?
N4 C35 C36 122.4(3) . . ?
N4 C35 P3A 113.2(5) . . ?
C36 C35 P3A 124.3(5) . . ?
N4 C35 P3B 113.6(4) . . ?
C36 C35 P3B 123.8(4) . . ?
C37 C36 C35 116.7(3) . . ?
N3 C37 C36 122.5(3) . . ?
N3 C37 P4 111.9(2) . . ?
C36 C37 P4 125.7(2) . . ?
N3 C38 N4 127.4(3) . . ?
C40 C39 C44 118.5(3) . . ?
C40 C39 P3B 127.2(4) . . ?
C44 C39 P3B 114.2(4) . . ?
C40 C39 P3A 119.0(4) . . ?
C44 C39 P3A 122.4(4) . . ?
C39 C40 C41 120.2(4) . . ?
C42 C41 C40 120.5(4) . . ?
C41 C42 C43 119.6(4) . . ?
C42 C43 C44 120.5(4) . . ?
C43 C44 C39 120.7(4) . . ?
C46 C45 C50 119.2(3) . . ?
C46 C45 P4 122.0(3) . . ?
C50 C45 P4 118.8(3) . . ?
C47 C46 C45 119.5(4) . . ?
C48 C47 C46 120.1(4) . . ?
C49 C48 C47 120.3(4) . . ?
C48 C49 C50 120.4(4) . . ?
C49 C50 C45 120.4(4) . . ?
C56 C51 C52 120.2(3) . . ?
C56 C51 P4 119.4(3) . . ?
C52 C51 P4 120.4(3) . . ?
C53 C52 C51 119.1(4) . . ?
C54 C53 C52 120.6(4) . . ?
C53 C54 C55 120.6(4) . . ?
C54 C55 C56 119.7(4) . . ?
C51 C56 C55 119.7(4) . . ?
P1 Au1 Cl1 178.38(4) . . ?
C1 P1 C7 106.72(15) . . ?
C1 P1 C13 104.88(15) . . ?
C7 P1 C13 104.72(14) . . ?
C1 P1 Au1 117.29(11) . . ?
C7 P1 Au1 111.99(11) . . ?
C13 P1 Au1 110.29(10) . . ?
C17 P2 C23 109.28(15) . . ?
C17 P2 C15 102.41(15) . . ?
C23 P2 C15 102.29(15) . . ?
C17 P2 Au2A 116.93(11) . . ?
C23 P2 Au2A 106.39(12) . . ?
C15 P2 Au2A 118.45(10) . . ?
C17 P2 Au2B 108.29(11) . . ?
C23 P2 Au2B 120.49(12) . . ?
C15 P2 Au2B 112.54(10) . . ?
C14 N1 C13 115.5(3) . . ?
C15 N2 C14 115.8(3) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 P1 120.7(3) . . ?
C2 C1 P1 119.8(3) . . ?
C3 C2 C1 120.5(4) . . ?
C2 C3 C4 119.5(4) . . ?
C5 C4 C3 120.0(4) . . ?
C4 C5 C6 121.1(4) . . ?
C5 C6 C1 119.5(4) . . ?
C12 C7 C8 119.5(3) . . ?
C12 C7 P1 122.7(3) . . ?
C8 C7 P1 117.8(3) . . ?
C9 C8 C7 119.6(3) . . ?
C8 C9 C10 120.1(4) . . ?
C11 C10 C9 120.2(3) . . ?
C10 C11 C12 120.0(3) . . ?
C11 C12 C7 120.6(3) . . ?
N1 C13 C16 122.4(3) . . ?
N1 C13 P1 114.7(2) . . ?
C16 C13 P1 122.7(2) . . ?
N1 C14 N2 127.5(3) . . ?
N2 C15 C16 121.9(3) . . ?
N2 C15 P2 115.3(2) . . ?
C16 C15 P2 122.8(2) . . ?
C13 C16 C15 116.8(3) . . ?
C22 C17 C18 118.9(3) . . ?
C22 C17 P2 120.0(3) . . ?
C18 C17 P2 121.1(2) . . ?
C19 C18 C17 120.8(3) . . ?
C18 C19 C20 120.1(3) . . ?
C21 C20 C19 119.7(3) . . ?
C20 C21 C22 120.8(4) . . ?
C21 C22 C17 119.7(3) . . ?
C28 C23 C24 119.2(3) . . ?
C28 C23 P2 124.0(3) . . ?
C24 C23 P2 116.8(3) . . ?
C25 C24 C23 120.2(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C27 119.9(3) . . ?
C26 C27 C28 120.5(3) . . ?
C27 C28 C23 120.0(3) . . ?
C34 C29 C30 119.9(6) . . ?
C31 C30 C29 119.6(6) . . ?
C31 C30 P3A 118.4(6) . . ?
C29 C30 P3A 121.8(6) . . ?
C32 C31 C30 119.0(7) . . ?
C33 C32 C31 121.2(8) . . ?
C32 C33 C34 120.2(7) . . ?
C33 C34 C29 120.0(6) . . ?
P3A Au3A Cl3A 172.9(5) . . ?
C35 P3A C30 102.5(4) . . ?
C35 P3A C39 107.0(6) . . ?
C30 P3A C39 111.7(6) . . ?
C35 P3A Au3A 111.4(5) . . ?
C30 P3A Au3A 117.2(6) . . ?
C39 P3A Au3A 106.6(3) . . ?
C30B C29B C32B 119.3(6) . . ?
C30B C29B P3B 124.5(6) . . ?
C32B C29B P3B 116.1(5) . . ?
C29B C30B C31B 119.9(6) . . ?
C34B C31B C30B 120.6(7) . . ?
C33B C32B C29B 119.8(6) . . ?
C34B C33B C32B 120.7(6) . . ?
C31B C34B C33B 119.5(7) . . ?
P3B Au3B Cl3B 175.1(4) . . ?
C39 P3B C29B 106.6(6) . . ?
C39 P3B C35 103.2(5) . . ?
C29B P3B C35 104.5(4) . . ?
C39 P3B Au3B 115.8(3) . . ?
C29B P3B Au3B 109.6(5) . . ?
C35 P3B Au3B 116.1(5) . . ?
P2 Au2A Cl2A 172.57(5) . . ?
Cl2B Au2B P2 174.16(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au4 P4 2.2260(9) . ?
Au4 Cl4 2.2835(9) . ?
P4 C45 1.806(4) . ?
P4 C51 1.820(3) . ?
P4 C37 1.836(3) . ?
N3 C38 1.330(4) . ?
N3 C37 1.335(4) . ?
N4 C38 1.333(4) . ?
N4 C35 1.336(4) . ?
C35 C36 1.382(4) . ?
C35 P3A 1.766(11) . ?
C35 P3B 1.917(10) . ?
C36 C37 1.381(4) . ?
C39 C40 1.370(5) . ?
C39 C44 1.391(5) . ?
C39 P3B 1.782(12) . ?
C39 P3A 1.842(12) . ?
C40 C41 1.401(6) . ?
C41 C42 1.362(6) . ?
C42 C43 1.367(6) . ?
C43 C44 1.379(6) . ?
C45 C46 1.390(5) . ?
C45 C50 1.393(5) . ?
C46 C47 1.388(5) . ?
C47 C48 1.386(7) . ?
C48 C49 1.356(7) . ?
C49 C50 1.376(5) . ?
C51 C56 1.385(5) . ?
C51 C52 1.392(5) . ?
C52 C53 1.390(5) . ?
C53 C54 1.362(7) . ?
C54 C55 1.381(7) . ?
C55 C56 1.391(5) . ?
Au1 P1 2.2200(8) . ?
Au1 Cl1 2.2831(10) . ?
P1 C1 1.800(3) . ?
P1 C7 1.826(3) . ?
P1 C13 1.838(3) . ?
P2 C17 1.807(3) . ?
P2 C23 1.810(3) . ?
P2 C15 1.841(3) . ?
P2 Au2A 2.1629(9) . ?
P2 Au2B 2.3068(10) . ?
N1 C14 1.335(4) . ?
N1 C13 1.340(4) . ?
N2 C15 1.334(4) . ?
N2 C14 1.338(4) . ?
C1 C6 1.395(5) . ?
C1 C2 1.396(5) . ?
C2 C3 1.374(5) . ?
C3 C4 1.396(6) . ?
C4 C5 1.369(6) . ?
C5 C6 1.379(5) . ?
C7 C12 1.385(4) . ?
C7 C8 1.403(5) . ?
C8 C9 1.384(5) . ?
C9 C10 1.393(5) . ?
C10 C11 1.376(6) . ?
C11 C12 1.384(5) . ?
C13 C16 1.383(4) . ?
C15 C16 1.398(4) . ?
C17 C22 1.393(5) . ?
C17 C18 1.396(4) . ?
C18 C19 1.375(5) . ?
C19 C20 1.384(5) . ?
C20 C21 1.377(6) . ?
C21 C22 1.388(5) . ?
C23 C28 1.388(5) . ?
C23 C24 1.402(4) . ?
C24 C25 1.383(5) . ?
C25 C26 1.381(5) . ?
C26 C27 1.384(5) . ?
C27 C28 1.385(5) . ?
C29 C34 1.377(8) . ?
C29 C30 1.399(8) . ?
C30 C31 1.387(8) . ?
C30 P3A 1.804(11) . ?
C31 C32 1.384(9) . ?
C32 C33 1.361(10) . ?
C33 C34 1.375(9) . ?
Cl3A Au3A 2.299(8) . ?
Au3A P3A 2.217(8) . ?
C29B C30B 1.382(8) . ?
C29B C32B 1.395(8) . ?
C29B P3B 1.816(12) . ?
C30B C31B 1.393(8) . ?
C31B C34B 1.372(9) . ?
C32B C33B 1.384(8) . ?
C33B C34B 1.376(9) . ?
Cl3B Au3B 2.280(8) . ?
Au3B P3B 2.241(8) . ?
Au2A Cl2A 2.2987(16) . ?
Au2B Cl2B 2.3035(16) . ?
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
C38 N4 C35 C36 -2.5(5) . . . . ?
C38 N4 C35 P3A -178.1(4) . . . . ?
C38 N4 C35 P3B 172.7(3) . . . . ?
N4 C35 C36 C37 2.5(5) . . . . ?
P3A C35 C36 C37 177.7(4) . . . . ?
P3B C35 C36 C37 -172.2(4) . . . . ?
C38 N3 C37 C36 -1.4(5) . . . . ?
C38 N3 C37 P4 178.1(2) . . . . ?
C35 C36 C37 N3 -0.4(5) . . . . ?
C35 C36 C37 P4 -179.9(2) . . . . ?
C45 P4 C37 N3 178.4(2) . . . . ?
C51 P4 C37 N3 66.6(3) . . . . ?
Au4 P4 C37 N3 -54.7(2) . . . . ?
C45 P4 C37 C36 -2.1(3) . . . . ?
C51 P4 C37 C36 -113.9(3) . . . . ?
Au4 P4 C37 C36 124.8(3) . . . . ?
C37 N3 C38 N4 1.5(5) . . . . ?
C35 N4 C38 N3 0.4(5) . . . . ?
C44 C39 C40 C41 -0.8(6) . . . . ?
P3B C39 C40 C41 -175.4(5) . . . . ?
P3A C39 C40 C41 178.4(5) . . . . ?
C39 C40 C41 C42 -0.5(7) . . . . ?
C40 C41 C42 C43 0.8(7) . . . . ?
C41 C42 C43 C44 0.3(7) . . . . ?
C42 C43 C44 C39 -1.6(7) . . . . ?
C40 C39 C44 C43 1.8(6) . . . . ?
P3B C39 C44 C43 177.1(5) . . . . ?
P3A C39 C44 C43 -177.4(5) . . . . ?
C51 P4 C45 C46 50.5(4) . . . . ?
C37 P4 C45 C46 -57.6(4) . . . . ?
Au4 P4 C45 C46 176.8(3) . . . . ?
C51 P4 C45 C50 -126.2(3) . . . . ?
C37 P4 C45 C50 125.6(3) . . . . ?
Au4 P4 C45 C50 0.1(3) . . . . ?
C50 C45 C46 C47 0.1(7) . . . . ?
P4 C45 C46 C47 -176.6(4) . . . . ?
C45 C46 C47 C48 1.2(8) . . . . ?
C46 C47 C48 C49 -1.5(8) . . . . ?
C47 C48 C49 C50 0.4(8) . . . . ?
C48 C49 C50 C45 0.9(7) . . . . ?
C46 C45 C50 C49 -1.2(6) . . . . ?
P4 C45 C50 C49 175.6(3) . . . . ?
C45 P4 C51 C56 94.2(3) . . . . ?
C37 P4 C51 C56 -153.2(3) . . . . ?
Au4 P4 C51 C56 -32.7(3) . . . . ?
C45 P4 C51 C52 -85.7(3) . . . . ?
C37 P4 C51 C52 26.9(3) . . . . ?
Au4 P4 C51 C52 147.3(2) . . . . ?
C56 C51 C52 C53 0.8(5) . . . . ?
P4 C51 C52 C53 -179.2(3) . . . . ?
C51 C52 C53 C54 0.2(6) . . . . ?
C52 C53 C54 C55 -1.0(7) . . . . ?
C53 C54 C55 C56 0.6(6) . . . . ?
C52 C51 C56 C55 -1.1(5) . . . . ?
P4 C51 C56 C55 178.9(3) . . . . ?
C54 C55 C56 C51 0.4(6) . . . . ?
C7 P1 C1 C6 73.3(3) . . . . ?
C13 P1 C1 C6 -37.5(3) . . . . ?
Au1 P1 C1 C6 -160.2(3) . . . . ?
C7 P1 C1 C2 -103.2(3) . . . . ?
C13 P1 C1 C2 146.0(3) . . . . ?
Au1 P1 C1 C2 23.3(3) . . . . ?
C6 C1 C2 C3 -0.3(6) . . . . ?
P1 C1 C2 C3 176.2(3) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C4 C5 C6 C1 -1.7(7) . . . . ?
C2 C1 C6 C5 1.2(6) . . . . ?
P1 C1 C6 C5 -175.3(3) . . . . ?
C1 P1 C7 C12 -7.5(3) . . . . ?
C13 P1 C7 C12 103.3(3) . . . . ?
Au1 P1 C7 C12 -137.2(2) . . . . ?
C1 P1 C7 C8 170.7(3) . . . . ?
C13 P1 C7 C8 -78.5(3) . . . . ?
Au1 P1 C7 C8 41.0(3) . . . . ?
C12 C7 C8 C9 -1.1(5) . . . . ?
P1 C7 C8 C9 -179.3(3) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C7 -0.9(5) . . . . ?
C8 C7 C12 C11 1.2(5) . . . . ?
P1 C7 C12 C11 179.4(3) . . . . ?
C14 N1 C13 C16 -0.8(5) . . . . ?
C14 N1 C13 P1 -177.1(3) . . . . ?
C1 P1 C13 N1 -54.8(3) . . . . ?
C7 P1 C13 N1 -167.0(2) . . . . ?
Au1 P1 C13 N1 72.4(2) . . . . ?
C1 P1 C13 C16 128.9(3) . . . . ?
C7 P1 C13 C16 16.7(3) . . . . ?
Au1 P1 C13 C16 -104.0(3) . . . . ?
C13 N1 C14 N2 2.8(6) . . . . ?
C15 N2 C14 N1 -2.5(6) . . . . ?
C14 N2 C15 C16 0.2(5) . . . . ?
C14 N2 C15 P2 179.3(3) . . . . ?
C17 P2 C15 N2 -75.0(3) . . . . ?
C23 P2 C15 N2 171.8(2) . . . . ?
Au2A P2 C15 N2 55.3(3) . . . . ?
Au2B P2 C15 N2 41.0(3) . . . . ?
C17 P2 C15 C16 104.0(3) . . . . ?
C23 P2 C15 C16 -9.2(3) . . . . ?
Au2A P2 C15 C16 -125.7(2) . . . . ?
Au2B P2 C15 C16 -139.9(2) . . . . ?
N1 C13 C16 C15 -1.1(5) . . . . ?
P1 C13 C16 C15 174.9(2) . . . . ?
N2 C15 C16 C13 1.4(5) . . . . ?
P2 C15 C16 C13 -177.6(2) . . . . ?
C23 P2 C17 C22 -123.2(3) . . . . ?
C15 P2 C17 C22 128.9(3) . . . . ?
Au2A P2 C17 C22 -2.3(3) . . . . ?
Au2B P2 C17 C22 9.8(3) . . . . ?
C23 P2 C17 C18 57.2(3) . . . . ?
C15 P2 C17 C18 -50.8(3) . . . . ?
Au2A P2 C17 C18 178.0(2) . . . . ?
Au2B P2 C17 C18 -169.9(2) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
P2 C17 C18 C19 -179.7(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C19 C20 C21 -1.3(6) . . . . ?
C19 C20 C21 C22 1.6(6) . . . . ?
C20 C21 C22 C17 -0.6(6) . . . . ?
C18 C17 C22 C21 -0.5(5) . . . . ?
P2 C17 C22 C21 179.9(3) . . . . ?
C17 P2 C23 C28 1.3(4) . . . . ?
C15 P2 C23 C28 109.3(3) . . . . ?
Au2A P2 C23 C28 -125.8(3) . . . . ?
Au2B P2 C23 C28 -125.0(3) . . . . ?
C17 P2 C23 C24 -178.9(3) . . . . ?
C15 P2 C23 C24 -70.9(3) . . . . ?
Au2A P2 C23 C24 54.0(3) . . . . ?
Au2B P2 C23 C24 54.8(3) . . . . ?
C28 C23 C24 C25 -2.1(6) . . . . ?
P2 C23 C24 C25 178.1(3) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C25 C26 C27 C28 -0.6(7) . . . . ?
C26 C27 C28 C23 -0.6(7) . . . . ?
C24 C23 C28 C27 1.9(6) . . . . ?
P2 C23 C28 C27 -178.3(3) . . . . ?
C34 C29 C30 C31 -2.6(11) . . . . ?
C34 C29 C30 P3A -177.3(7) . . . . ?
C29 C30 C31 C32 1.9(10) . . . . ?
P3A C30 C31 C32 176.9(8) . . . . ?
C30 C31 C32 C33 0.0(12) . . . . ?
C31 C32 C33 C34 -1.3(14) . . . . ?
C32 C33 C34 C29 0.6(13) . . . . ?
C30 C29 C34 C33 1.3(11) . . . . ?
N4 C35 P3A C30 67.5(6) . . . . ?
C36 C35 P3A C30 -108.0(6) . . . . ?
N4 C35 P3A C39 -174.8(3) . . . . ?
C36 C35 P3A C39 9.6(6) . . . . ?
N4 C35 P3A Au3A -58.7(5) . . . . ?
C36 C35 P3A Au3A 125.8(5) . . . . ?
C31 C30 P3A C35 -120.9(7) . . . . ?
C29 C30 P3A C35 53.9(9) . . . . ?
C31 C30 P3A C39 124.9(6) . . . . ?
C29 C30 P3A C39 -60.3(9) . . . . ?
C31 C30 P3A Au3A 1.4(9) . . . . ?
C29 C30 P3A Au3A 176.3(6) . . . . ?
C40 C39 P3A C35 -99.2(5) . . . . ?
C44 C39 P3A C35 80.0(5) . . . . ?
C40 C39 P3A C30 12.2(7) . . . . ?
C44 C39 P3A C30 -168.6(4) . . . . ?
C40 C39 P3A Au3A 141.5(4) . . . . ?
C44 C39 P3A Au3A -39.3(7) . . . . ?
C32B C29B C30B C31B 3.4(9) . . . . ?
P3B C29B C30B C31B -171.9(7) . . . . ?
C29B C30B C31B C34B -0.7(10) . . . . ?
C30B C29B C32B C33B -2.7(9) . . . . ?
P3B C29B C32B C33B 172.9(6) . . . . ?
C29B C32B C33B C34B -0.7(10) . . . . ?
C30B C31B C34B C33B -2.7(11) . . . . ?
C32B C33B C34B C31B 3.4(11) . . . . ?
C40 C39 P3B C29B 18.3(7) . . . . ?
C44 C39 P3B C29B -156.6(4) . . . . ?
C40 C39 P3B C35 -91.5(6) . . . . ?
C44 C39 P3B C35 93.7(4) . . . . ?
C40 C39 P3B Au3B 140.4(4) . . . . ?
C44 C39 P3B Au3B -34.4(7) . . . . ?
C30B C29B P3B C39 -95.4(7) . . . . ?
C32B C29B P3B C39 89.2(6) . . . . ?
C30B C29B P3B C35 13.5(9) . . . . ?
C32B C29B P3B C35 -161.9(5) . . . . ?
C30B C29B P3B Au3B 138.6(5) . . . . ?
C32B C29B P3B Au3B -36.8(8) . . . . ?
