#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:37:59 +0300 (Fri, 05 May 2023) $
#$Revision: 283127 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131504.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_7131504
loop_
_publ_author_name
'Ohms, Leon'
'Eickhoff, Liesa'
'Kramer, Pascal'
'Villinger, Alexander'
'Bresien, Jonas'
'Schulz, Axel'
_publ_section_title
;
 Coinage metal complexes of multidentate Pacman phosphane ligands.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5245
_journal_page_last               5248
_journal_paper_doi               10.1039/d3cc01174g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C58 H58 Au N8 P2 +, Cl -, 3.825(C H2 Cl2)'
_chemical_formula_sum            'C61.83 H65.65 Au Cl8.65 N8 P2'
_chemical_formula_weight         1486.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-14 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.275(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2272(17)
_cell_length_b                   13.2929(16)
_cell_length_c                   17.217(2)
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.68
_cell_volume                     3247.0(7)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16939
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.064
_diffrn_reflns_theta_min         2.825
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  0.746156
_exptl_absorpt_correction_T_min  0.560233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             1497
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         16939
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+2.9887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14274
_reflns_number_total             16939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01174g10.cif
_cod_data_source_block           is_lo016
_cod_depositor_comments
'Adding full bibliography for 7131503--7131510.cif.'
_cod_original_cell_volume        3247.1(7)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7131504
_shelx_shelxl_version_number     2014/7
_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   0.486
_shelx_estimated_absorpt_t_max   0.792
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Cl7 Cl 0.69002(9) 0.7500 0.88468(7) 0.0350(3) Uani 1 2 d S T P . .
Au1 Au 0.78099(2) 0.2500 0.74072(2) 0.02512(5) Uani 1 2 d S T P . .
P1 P 0.78334(10) 0.2500 0.87358(5) 0.0165(2) Uani 1 2 d S T P . .
P2 P 0.77997(11) 0.2500 0.60823(6) 0.0271(3) Uani 1 2 d S T P . .
N1 N 0.72329(19) 0.34820(19) 0.91336(13) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.8724(2) 0.4299(2) 0.82554(14) 0.0255(6) Uani 1 1 d . . . . .
N3 N 0.8703(2) 0.4308(2) 0.66301(15) 0.0289(6) Uani 1 1 d . . . . .
N4 N 0.7200(2) 0.3481(2) 0.56046(14) 0.0280(6) Uani 1 1 d . . . . .
C1 C 0.7558(2) 0.4486(2) 0.91610(17) 0.0248(7) Uani 1 1 d . . . . .
C2 C 0.8313(3) 0.4851(3) 0.87376(18) 0.0258(7) Uani 1 1 d . . . . .
H2 H 0.8518 0.5526 0.8816 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9504(2) 0.4685(3) 0.78908(17) 0.0257(7) Uani 1 1 d . . . . .
C4 C 1.0297(3) 0.5047(3) 0.83278(18) 0.0285(8) Uani 1 1 d . . . . .
H4 H 1.0303 0.5050 0.8880 0.034 Uiso 1 1 calc R U . . .
C5 C 1.1078(3) 0.5404(3) 0.79742(19) 0.0320(8) Uani 1 1 d . . . . .
C6 C 1.1077(3) 0.5413(3) 0.7165(2) 0.0321(8) Uani 1 1 d . . . . .
C7 C 1.0284(3) 0.5052(3) 0.67292(19) 0.0307(8) Uani 1 1 d . . . . .
H7 H 1.0278 0.5053 0.6177 0.037 Uiso 1 1 calc R U . . .
C8 C 0.9498(3) 0.4690(3) 0.70779(18) 0.0271(7) Uani 1 1 d . . . . .
C9 C 0.8330(3) 0.4835(3) 0.60692(19) 0.0322(8) Uani 1 1 d . . . . .
H9 H 0.8576 0.5485 0.5976 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7548(3) 0.4469(3) 0.55764(19) 0.0332(8) Uani 1 1 d . . . . .
C11 C 0.6951(3) 0.5006(3) 0.5070(2) 0.0419(10) Uani 1 1 d . . . . .
H11 H 0.7017 0.5695 0.4937 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6228(3) 0.4360(3) 0.4782(2) 0.0427(10) Uani 1 1 d . . . . .
H12 H 0.5717 0.4537 0.4421 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6382(3) 0.3432(3) 0.51099(18) 0.0327(8) Uani 1 1 d . . . . .
C16 C 0.6437(2) 0.3430(2) 0.95564(17) 0.0225(6) Uani 1 1 d . . . . .
C17 C 0.6278(3) 0.4378(3) 0.98475(19) 0.0299(8) Uani 1 1 d . . . . .
H17 H 0.5783 0.4558 1.0162 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6972(3) 0.5030(3) 0.95999(19) 0.0293(8) Uani 1 1 d . . . . .
H18 H 0.7027 0.5727 0.9716 0.035 Uiso 1 1 calc R U . . .
C19 C 1.1935(3) 0.5768(3) 0.8472(2) 0.0454(10) Uani 1 1 d . . . . .
H19A H 1.1810 0.5726 0.9023 0.068 Uiso 1 1 calc R U . . .
H19B H 1.2069 0.6468 0.8339 0.068 Uiso 1 1 calc R U . . .
H19C H 1.2478 0.5346 0.8375 0.068 Uiso 1 1 calc R U . . .
C20 C 1.1917(3) 0.5789(4) 0.6763(2) 0.0473(11) Uani 1 1 d . . . . .
H20A H 1.1797 0.5710 0.6199 0.071 Uiso 1 1 calc R U . . .
H20B H 1.2476 0.5399 0.6943 0.071 Uiso 1 1 calc R U . . .
H20C H 1.2023 0.6501 0.6888 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5166(5) 0.2500 0.4280(3) 0.0475(16) Uani 1 2 d S T P A .
H21A H 0.4753 0.1900 0.4273 0.057 Uiso 0.5 1 calc R U P . .
H21B H 0.4753 0.3100 0.4273 0.057 Uiso 0.5 1 calc R U P . .
C22 C 0.5679(6) 0.2500 0.3540(3) 0.067(2) Uani 1 2 d S T P . .
H22A H 0.5927 0.1825 0.3451 0.101 Uiso 0.5 1 calc R U P . .
H22B H 0.6202 0.2982 0.3592 0.101 Uiso 0.5 1 calc R U P . .
H22C H 0.5241 0.2693 0.3099 0.101 Uiso 0.5 1 calc R U P . .
C14 C 0.5787(4) 0.2500 0.5052(3) 0.0358(13) Uani 1 2 d S T P . .
C23A C 0.5205(7) 0.2287(7) 0.5795(6) 0.024(3) Uani 0.364(5) 1 d . . P A -1
H23A H 0.4871 0.1635 0.5733 0.028 Uiso 0.364(5) 1 calc R U P A -1
H23B H 0.5639 0.2255 0.6271 0.028 Uiso 0.364(5) 1 calc R U P A -1
C24A C 0.4496(9) 0.3135(9) 0.5867(8) 0.054(3) Uani 0.364(5) 1 d . . P A -1
H24A H 0.4309 0.3164 0.6402 0.082 Uiso 0.364(5) 1 calc R U P A -1
H24B H 0.3939 0.3010 0.5510 0.082 Uiso 0.364(5) 1 calc R U P A -1
H24C H 0.4784 0.3776 0.5733 0.082 Uiso 0.364(5) 1 calc R U P A -1
C23B C 0.496(2) 0.2500 0.5634(16) 0.032(8) Uiso 0.272(10) 2 d S . P A 2
H23C H 0.4558 0.3102 0.5532 0.039 Uiso 0.136(5) 1 calc R U P A 2
H23D H 0.4558 0.1898 0.5532 0.039 Uiso 0.136(5) 1 calc R U P A 2
C24B C 0.534(2) 0.2500 0.6493(15) 0.059(8) Uiso 0.272(10) 2 d S . P A 2
H24D H 0.4808 0.2500 0.6826 0.088 Uiso 0.272(10) 2 calc R U P A 2
H24E H 0.5723 0.1898 0.6600 0.088 Uiso 0.136(5) 1 calc R U P A 2
H24F H 0.5723 0.3102 0.6600 0.088 Uiso 0.136(5) 1 calc R U P A 2
C15 C 0.5846(3) 0.2500 0.9594(3) 0.0240(9) Uani 1 2 d S TU P . .
C25A C 0.5102(15) 0.2500 0.8866(10) 0.031(2) Uani 0.728(10) 2 d S TU P A 1
H25A H 0.4695 0.1902 0.8916 0.037 Uiso 0.364(5) 1 calc R U P A 1
H25B H 0.4695 0.3098 0.8916 0.037 Uiso 0.364(5) 1 calc R U P A 1
C26A C 0.5397(6) 0.2500 0.8071(4) 0.0393(19) Uani 0.728(10) 2 d S TU P A 1
H26A H 0.5621 0.3172 0.7942 0.059 Uiso 0.364(5) 1 calc R U P A 1
H26B H 0.4861 0.2316 0.7708 0.059 Uiso 0.364(5) 1 calc R U P A 1
H26C H 0.5907 0.2011 0.8030 0.059 Uiso 0.364(5) 1 calc R U P A 1
C25B C 0.507(5) 0.230(4) 0.895(3) 0.029(3) Uani 0.136(5) 1 d . U P A -2
H25C H 0.5365 0.2192 0.8453 0.035 Uiso 0.136(5) 1 calc R U P A -2
H25D H 0.4738 0.1671 0.9072 0.035 Uiso 0.136(5) 1 calc R U P A -2
C26B C 0.436(2) 0.311(2) 0.8832(16) 0.039(5) Uiso 0.136(5) 1 d . U P A -2
H26D H 0.3893 0.2927 0.8411 0.059 Uiso 0.136(5) 1 calc R U P A -2
H26E H 0.4049 0.3215 0.9314 0.059 Uiso 0.136(5) 1 calc R U P A -2
H26F H 0.4677 0.3737 0.8694 0.059 Uiso 0.136(5) 1 calc R U P A -2
C27 C 0.5312(4) 0.2500 1.0343(3) 0.0293(11) Uani 1 2 d S T P A .
H27A H 0.4899 0.3100 1.0333 0.035 Uiso 0.5 1 calc R U P . .
H27B H 0.4899 0.1900 1.0333 0.035 Uiso 0.5 1 calc R U P . .
C28 C 0.5916(4) 0.2500 1.1104(3) 0.0362(12) Uani 1 2 d S T P . .
H28A H 0.6239 0.3149 1.1171 0.054 Uiso 0.5 1 calc R U P A .
H28B H 0.6384 0.1959 1.1098 0.054 Uiso 0.5 1 calc R U P . .
H28C H 0.5516 0.2392 1.1536 0.054 Uiso 0.5 1 calc R U P . .
C29 C 0.8938(3) 0.2500 0.9326(2) 0.0197(9) Uani 1 2 d S T P . .
C30 C 0.8912(4) 0.2500 1.0129(3) 0.0320(12) Uani 1 2 d S T P . .
H30 H 0.8322 0.2500 1.0353 0.038 Uiso 1 2 calc R U P . .
C31 C 0.9737(4) 0.2500 1.0606(3) 0.0416(14) Uani 1 2 d S T P . .
H31 H 0.9713 0.2500 1.1156 0.050 Uiso 1 2 calc R U P . .
C32 C 1.0593(5) 0.2500 1.0287(4) 0.0425(15) Uani 1 2 d S T P . .
H32 H 1.1159 0.2500 1.0616 0.051 Uiso 1 2 calc R U P . .
C33 C 1.0633(4) 0.2500 0.9490(4) 0.0426(14) Uani 1 2 d S T P . .
H33 H 1.1227 0.2500 0.9272 0.051 Uiso 1 2 calc R U P . .
C34 C 0.9805(4) 0.2500 0.9001(3) 0.0323(12) Uani 1 2 d S T P . .
H34 H 0.9834 0.2500 0.8452 0.039 Uiso 1 2 calc R U P . .
C35 C 0.8911(4) 0.2500 0.5632(3) 0.0258(10) Uani 1 2 d S T P . .
C36 C 0.9766(4) 0.2500 0.6066(3) 0.0371(13) Uani 1 2 d S T P . .
H36 H 0.9788 0.2500 0.6618 0.045 Uiso 1 2 calc R U P . .
C37 C 1.0590(5) 0.2500 0.5690(4) 0.0490(16) Uani 1 2 d S T P . .
H37 H 1.1182 0.2500 0.5985 0.059 Uiso 1 2 calc R U P . .
C38 C 1.0555(5) 0.2500 0.4878(4) 0.0508(17) Uani 1 2 d S T P . .
H38 H 1.1122 0.2500 0.4619 0.061 Uiso 1 2 calc R U P . .
C39 C 0.9692(5) 0.2500 0.4449(3) 0.0489(16) Uani 1 2 d S T P . .
H39 H 0.9667 0.2500 0.3897 0.059 Uiso 1 2 calc R U P . .
C40 C 0.8869(4) 0.2500 0.4823(3) 0.0349(13) Uani 1 2 d S T P . .
H40 H 0.8277 0.2500 0.4529 0.042 Uiso 1 2 calc R U P . .
C41 C 0.7958(5) 0.7922(6) 0.7228(4) 0.046(2) Uani 0.5 1 d D . P B -1
H41A H 0.8095 0.8651 0.7202 0.055 Uiso 0.5 1 calc R U P B -1
H41B H 0.7577 0.7802 0.7677 0.055 Uiso 0.5 1 calc R U P B -1
Cl1 Cl 0.90249(14) 0.72389(18) 0.73512(12) 0.0590(9) Uani 0.5 1 d D . P B -1
Cl2 Cl 0.73176(14) 0.7527(13) 0.63501(12) 0.0614(8) Uani 0.5 1 d D . P B -1
C42A C 0.5694(11) 0.5369(13) 0.7862(8) 0.041(3) Uani 0.58(2) 1 d D . P C 1
H42A H 0.6043 0.4930 0.8248 0.049 Uiso 0.58(2) 1 calc R U P C 1
H42B H 0.5823 0.6076 0.8015 0.049 Uiso 0.58(2) 1 calc R U P C 1
Cl3A Cl 0.4515(6) 0.5140(6) 0.7878(6) 0.0649(17) Uani 0.58(2) 1 d D . P C 1
Cl4A Cl 0.6107(7) 0.5155(3) 0.6940(4) 0.0647(16) Uani 0.58(2) 1 d D . P C 1
C42B C 0.5629(14) 0.5585(19) 0.7730(16) 0.069(9) Uani 0.42(2) 1 d D . P C 2
H42D H 0.5645 0.6301 0.7574 0.082 Uiso 0.42(2) 1 calc R U P C 2
H42C H 0.5837 0.5548 0.8291 0.082 Uiso 0.42(2) 1 calc R U P C 2
Cl3B Cl 0.6411(7) 0.4936(10) 0.7220(9) 0.074(3) Uani 0.42(2) 1 d D . P C 2
Cl4B Cl 0.4461(7) 0.5154(10) 0.7601(10) 0.077(3) Uani 0.42(2) 1 d D . P C 2
C43A C 0.2414(17) 0.3128(12) 0.7729(11) 0.062(4) Uiso 0.283(12) 1 d D U P D -1
H43A H 0.1927 0.3635 0.7827 0.074 Uiso 0.283(12) 1 calc R U P D -1
H43B H 0.2928 0.3165 0.8148 0.074 Uiso 0.283(12) 1 calc R U P D -1
Cl5A Cl 0.1914(9) 0.1876(6) 0.7653(6) 0.080(3) Uiso 0.283(12) 1 d D U P D -1
Cl6A Cl 0.2858(4) 0.3301(5) 0.6780(7) 0.080(3) Uiso 0.283(12) 1 d D U P D -1
C43B C 0.227(3) 0.302(2) 0.7985(18) 0.064(6) Uiso 0.130(12) 1 d D U P E -2
H43C H 0.1799 0.3528 0.8116 0.077 Uiso 0.130(12) 1 calc R U P E -2
H43D H 0.2730 0.2920 0.8438 0.077 Uiso 0.130(12) 1 calc R U P E -2
Cl5B Cl 0.1707(11) 0.1844(8) 0.7685(7) 0.046(3) Uiso 0.130(12) 1 d D U P E -2
Cl6B Cl 0.2848(9) 0.3376(10) 0.7130(16) 0.083(5) Uiso 0.130(12) 1 d D U P E -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'
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
P2 Au1 P1 179.53(4) . . ?
N1 P1 N1 98.03(18) . 4_565 ?
N1 P1 C29 102.23(13) . . ?
N1 P1 C29 102.23(13) 4_565 . ?
N1 P1 Au1 115.19(9) . . ?
N1 P1 Au1 115.19(9) 4_565 . ?
C29 P1 Au1 120.69(15) . . ?
N4 P2 N4 97.7(2) . 4_565 ?
N4 P2 C35 102.22(14) . . ?
N4 P2 C35 102.22(14) 4_565 . ?
N4 P2 Au1 116.18(10) . . ?
N4 P2 Au1 116.17(10) 4_565 . ?
C35 P2 Au1 119.17(16) . . ?
C16 N1 C1 107.9(3) . . ?
C16 N1 P1 127.9(2) . . ?
C1 N1 P1 123.8(2) . . ?
C2 N2 C3 119.4(3) . . ?
C9 N3 C8 119.1(3) . . ?
C13 N4 C10 107.7(3) . . ?
C13 N4 P2 128.0(3) . . ?
C10 N4 P2 123.9(2) . . ?
C18 C1 N1 107.8(3) . . ?
C18 C1 C2 127.8(3) . . ?
N1 C1 C2 124.1(3) . . ?
N2 C2 C1 122.2(3) . . ?
N2 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C8 118.9(3) . . ?
C4 C3 N2 121.1(3) . . ?
C8 C3 N2 120.0(3) . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 C19 119.8(3) . . ?
C6 C5 C19 120.3(4) . . ?
C7 C6 C5 118.5(4) . . ?
C7 C6 C20 120.3(3) . . ?
C5 C6 C20 121.2(4) . . ?
C6 C7 C8 122.1(3) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C3 119.1(3) . . ?
C7 C8 N3 121.6(3) . . ?
C3 C8 N3 119.3(3) . . ?
N3 C9 C10 121.5(4) . . ?
N3 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 N4 107.8(3) . . ?
C11 C10 C9 128.0(4) . . ?
N4 C10 C9 123.8(3) . . ?
C10 C11 C12 108.0(4) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
C13 C12 C11 108.4(3) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
C12 C13 N4 108.1(3) . . ?
C12 C13 C14 130.2(3) . . ?
N4 C13 C14 121.4(3) . . ?
C17 C16 N1 107.8(3) . . ?
C17 C16 C15 129.0(3) . . ?
N1 C16 C15 123.0(3) . . ?
C16 C17 C18 108.4(3) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
C1 C18 C17 108.2(3) . . ?
C1 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C20 H20A 109.5 . . ?
C6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C14 116.4(6) . . ?
C22 C21 H21A 108.2 . . ?
C14 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C14 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C14 C13 111.5(5) . 4_565 ?
C13 C14 C21 110.0(3) . . ?
C13 C14 C21 110.0(3) 4_565 . ?
C13 C14 C23A 114.6(4) . . ?
C13 C14 C23A 97.1(4) 4_565 . ?
C21 C14 C23A 113.0(6) . . ?
C13 C14 C23B 113.3(5) . . ?
C13 C14 C23B 113.3(5) 4_565 . ?
C21 C14 C23B 97.9(11) . . ?
C24A C23A C14 108.6(8) . . ?
C24A C23A H23A 110.0 . . ?
C14 C23A H23A 110.0 . . ?
C24A C23A H23B 110.0 . . ?
C14 C23A H23B 110.0 . . ?
H23A C23A H23B 108.3 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C24B C23B C14 112(2) . . ?
C24B C23B H23C 109.1 . . ?
C14 C23B H23C 109.1 . . ?
C24B C23B H23D 109.1 . . ?
C14 C23B H23D 109.1 . . ?
H23C C23B H23D 107.9 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C16 C15 C16 111.1(4) . 4_565 ?
C16 C15 C25B 119.2(17) . . ?
C16 C15 C25B 102(2) 4_565 . ?
C16 C15 C27 110.4(2) . . ?
C16 C15 C27 110.4(2) 4_565 . ?
C25B C15 C27 103(2) . . ?
C16 C15 C25A 108.1(4) . . ?
C16 C15 C25A 108.1(4) 4_565 . ?
C27 C15 C25A 108.7(8) . . ?
C26A C25A C15 121.4(14) . . ?
C26A C25A H25A 107.0 . . ?
C15 C25A H25A 107.0 . . ?
C26A C25A H25B 107.0 . . ?
C15 C25A H25B 107.0 . . ?
H25A C25A H25B 106.7 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C26B C25B C15 115(4) . . ?
C26B C25B H25C 108.6 . . ?
C15 C25B H25C 108.6 . . ?
C26B C25B H25D 108.6 . . ?
C15 C25B H25D 108.6 . . ?
H25C C25B H25D 107.6 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28 C27 C15 116.1(4) . . ?
C28 C27 H27A 108.3 . . ?
C15 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C15 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 119.5(5) . . ?
C30 C29 P1 118.3(4) . . ?
C34 C29 P1 122.2(3) . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 120.3(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 119.4(5) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C36 C35 C40 120.8(5) . . ?
C36 C35 P2 122.1(4) . . ?
C40 C35 P2 117.1(4) . . ?
C35 C36 C37 119.5(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.0(6) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 119.9(6) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C35 119.6(6) . . ?
C39 C40 H40 120.2 . . ?
C35 C40 H40 120.2 . . ?
Cl1 C41 Cl2 109.3(5) . . ?
Cl1 C41 H41A 109.8 . . ?
Cl2 C41 H41A 109.8 . . ?
Cl1 C41 H41B 109.8 . . ?
Cl2 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
Cl3A C42A Cl4A 112.4(6) . . ?
Cl3A C42A H42A 109.1 . . ?
Cl4A C42A H42A 109.1 . . ?
Cl3A C42A H42B 109.1 . . ?
Cl4A C42A H42B 109.1 . . ?
H42A C42A H42B 107.9 . . ?
Cl3B C42B Cl4B 114.7(10) . . ?
Cl3B C42B H42D 108.6 . . ?
Cl4B C42B H42D 108.6 . . ?
Cl3B C42B H42C 108.6 . . ?
Cl4B C42B H42C 108.6 . . ?
H42D C42B H42C 107.6 . . ?
Cl6A C43A Cl5A 102.3(8) . . ?
Cl6A C43A H43A 111.3 . . ?
Cl5A C43A H43A 111.3 . . ?
Cl6A C43A H43B 111.3 . . ?
Cl5A C43A H43B 111.3 . . ?
H43A C43A H43B 109.2 . . ?
Cl6B C43B Cl5B 102.4(9) . . ?
Cl6B C43B H43C 111.3 . . ?
Cl5B C43B H43C 111.3 . . ?
Cl6B C43B H43D 111.3 . . ?
Cl5B C43B H43D 111.3 . . ?
H43C C43B H43D 109.2 . . ?
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 P2 2.2800(11) . ?
Au1 P1 2.2852(10) . ?
P1 N1 1.729(3) . ?
P1 N1 1.729(3) 4_565 ?
P1 C29 1.807(5) . ?
P2 N4 1.732(3) . ?
P2 N4 1.732(3) 4_565 ?
P2 C35 1.812(5) . ?
N1 C16 1.392(4) . ?
N1 C1 1.412(4) . ?
N2 C2 1.281(4) . ?
N2 C3 1.412(4) . ?
N3 C9 1.276(4) . ?
N3 C8 1.414(4) . ?
N4 C13 1.392(4) . ?
N4 C10 1.406(5) . ?
C1 C18 1.372(5) . ?
C1 C2 1.428(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(4) . ?
C3 C8 1.399(4) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 C19 1.515(5) . ?
C6 C7 1.392(5) . ?
C6 C20 1.510(5) . ?
C7 C8 1.394(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.433(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C11 C12 1.403(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.498(5) . ?
C16 C17 1.381(5) . ?
C16 C15 1.499(4) . ?
C17 C18 1.404(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.515(9) . ?
C21 C14 1.540(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C14 C13 1.498(5) 4_565 ?
C14 C23A 1.601(12) . ?
C14 C23B 1.60(3) . ?
C23A C24A 1.524(14) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C23B C24B 1.54(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C15 C16 1.499(4) 4_565 ?
C15 C25B 1.53(6) . ?
C15 C27 1.544(6) . ?
C15 C25A 1.58(2) . ?
C25A C26A 1.46(2) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C25B C26B 1.48(6) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C28 1.512(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.385(7) . ?
C29 C34 1.393(7) . ?
C30 C31 1.382(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(8) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.379(7) . ?
C35 C40 1.390(7) . ?
C36 C37 1.380(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 Cl1 1.767(7) . ?
C41 Cl2 1.784(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42A Cl3A 1.707(16) . ?
C42A Cl4A 1.755(15) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42B Cl3B 1.70(2) . ?
C42B Cl4B 1.756(19) . ?
C42B H42D 0.9900 . ?
C42B H42C 0.9900 . ?
C43A Cl6A 1.809(13) . ?
C43A Cl5A 1.811(11) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43B Cl6B 1.803(14) . ?
C43B Cl5B 1.812(12) . ?
C43B H43C 0.9900 . ?
C43B H43D 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
N1 P1 N1 C16 -7.1(3) 4_565 . . . ?
C29 P1 N1 C16 -111.5(3) . . . . ?
Au1 P1 N1 C16 115.7(2) . . . . ?
N1 P1 N1 C1 164.48(18) 4_565 . . . ?
C29 P1 N1 C1 60.0(3) . . . . ?
Au1 P1 N1 C1 -72.7(3) . . . . ?
N4 P2 N4 C13 10.6(4) 4_565 . . . ?
C35 P2 N4 C13 114.9(3) . . . . ?
Au1 P2 N4 C13 -113.6(3) . . . . ?
N4 P2 N4 C10 -160.4(2) 4_565 . . . ?
C35 P2 N4 C10 -56.0(3) . . . . ?
Au1 P2 N4 C10 75.4(3) . . . . ?
C16 N1 C1 C18 0.5(3) . . . . ?
P1 N1 C1 C18 -172.5(2) . . . . ?
C16 N1 C1 C2 -174.3(3) . . . . ?
P1 N1 C1 C2 12.7(4) . . . . ?
C3 N2 C2 C1 -176.1(3) . . . . ?
C18 C1 C2 N2 -169.4(3) . . . . ?
N1 C1 C2 N2 4.4(5) . . . . ?
C2 N2 C3 C4 56.5(5) . . . . ?
C2 N2 C3 C8 -124.9(4) . . . . ?
C8 C3 C4 C5 -0.4(6) . . . . ?
N2 C3 C4 C5 178.3(3) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C19 -178.5(4) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C19 C5 C6 C7 178.6(3) . . . . ?
C4 C5 C6 C20 -179.5(3) . . . . ?
C19 C5 C6 C20 -0.5(6) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C20 C6 C7 C8 179.4(4) . . . . ?
C6 C7 C8 C3 -0.1(6) . . . . ?
C6 C7 C8 N3 -178.8(3) . . . . ?
C4 C3 C8 C7 0.2(6) . . . . ?
N2 C3 C8 C7 -178.5(3) . . . . ?
C4 C3 C8 N3 178.9(3) . . . . ?
N2 C3 C8 N3 0.2(6) . . . . ?
C9 N3 C8 C7 -51.1(5) . . . . ?
C9 N3 C8 C3 130.3(4) . . . . ?
C8 N3 C9 C10 177.5(3) . . . . ?
C13 N4 C10 C11 -0.3(4) . . . . ?
P2 N4 C10 C11 172.2(3) . . . . ?
C13 N4 C10 C9 173.5(3) . . . . ?
P2 N4 C10 C9 -14.0(5) . . . . ?
N3 C9 C10 C11 164.8(4) . . . . ?
N3 C9 C10 N4 -7.6(6) . . . . ?
N4 C10 C11 C12 0.3(4) . . . . ?
C9 C10 C11 C12 -173.1(4) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 N4 -0.1(4) . . . . ?
C11 C12 C13 C14 174.6(4) . . . . ?
C10 N4 C13 C12 0.2(4) . . . . ?
P2 N4 C13 C12 -171.9(3) . . . . ?
C10 N4 C13 C14 -175.0(4) . . . . ?
P2 N4 C13 C14 12.9(5) . . . . ?
C1 N1 C16 C17 -0.7(3) . . . . ?
P1 N1 C16 C17 172.0(2) . . . . ?
C1 N1 C16 C15 174.1(3) . . . . ?
P1 N1 C16 C15 -13.2(5) . . . . ?
N1 C16 C17 C18 0.5(4) . . . . ?
C15 C16 C17 C18 -173.9(4) . . . . ?
N1 C1 C18 C17 -0.2(4) . . . . ?
C2 C1 C18 C17 174.4(3) . . . . ?
C16 C17 C18 C1 -0.2(4) . . . . ?
C12 C13 C14 C13 149.0(3) . . . 4_565 ?
N4 C13 C14 C13 -36.9(6) . . . 4_565 ?
C12 C13 C14 C21 26.7(7) . . . . ?
N4 C13 C14 C21 -159.3(4) . . . . ?
C12 C13 C14 C23A -102.0(6) . . . . ?
N4 C13 C14 C23A 72.1(6) . . . . ?
C12 C13 C14 C23B -81.8(11) . . . . ?
N4 C13 C14 C23B 92.3(10) . . . . ?
C22 C21 C14 C13 61.6(3) . . . . ?
C22 C21 C14 C13 -61.6(3) . . . 4_565 ?
C22 C21 C14 C23A -168.9(4) . . . . ?
C22 C21 C14 C23B 180.000(3) . . . . ?
C13 C14 C23A C24A 64.1(9) . . . . ?
C13 C14 C23A C24A -178.3(8) 4_565 . . . ?
C21 C14 C23A C24A -63.0(8) . . . . ?
C13 C14 C23B C24B -64.2(5) . . . . ?
C13 C14 C23B C24B 64.2(5) 4_565 . . . ?
C21 C14 C23B C24B 180.000(4) . . . . ?
C17 C16 C15 C16 -153.6(3) . . . 4_565 ?
N1 C16 C15 C16 32.8(5) . . . 4_565 ?
C17 C16 C15 C25B 89(3) . . . . ?
N1 C16 C15 C25B -85(3) . . . . ?
C17 C16 C15 C27 -30.7(5) . . . . ?
N1 C16 C15 C27 155.7(3) . . . . ?
C17 C16 C15 C25A 88.0(8) . . . . ?
N1 C16 C15 C25A -85.6(8) . . . . ?
C16 C15 C25A C26A 60.1(3) . . . . ?
C16 C15 C25A C26A -60.1(3) 4_565 . . . ?
C27 C15 C25A C26A 180.000(3) . . . . ?
C16 C15 C25B C26B -57(4) . . . . ?
C16 C15 C25B C26B -179(3) 4_565 . . . ?
C27 C15 C25B C26B 66(4) . . . . ?
C16 C15 C27 C28 -61.6(3) . . . . ?
C16 C15 C27 C28 61.6(3) 4_565 . . . ?
C25B C15 C27 C28 169.7(18) . . . . ?
C25A C15 C27 C28 180.000(2) . . . . ?
N1 P1 C29 C30 50.57(9) . . . . ?
N1 P1 C29 C30 -50.57(9) 4_565 . . . ?
Au1 P1 C29 C30 180.000(1) . . . . ?
N1 P1 C29 C34 -129.43(9) . . . . ?
N1 P1 C29 C34 129.43(9) 4_565 . . . ?
Au1 P1 C29 C34 0.000(2) . . . . ?
C34 C29 C30 C31 0.000(2) . . . . ?
P1 C29 C30 C31 180.000(2) . . . . ?
C29 C30 C31 C32 0.000(3) . . . . ?
C30 C31 C32 C33 0.000(3) . . . . ?
C31 C32 C33 C34 0.000(3) . . . . ?
C30 C29 C34 C33 0.000(2) . . . . ?
P1 C29 C34 C33 180.000(2) . . . . ?
C32 C33 C34 C29 0.000(2) . . . . ?
N4 P2 C35 C36 129.63(10) . . . . ?
N4 P2 C35 C36 -129.63(10) 4_565 . . . ?
Au1 P2 C35 C36 0.000(1) . . . . ?
N4 P2 C35 C40 -50.37(10) . . . . ?
N4 P2 C35 C40 50.37(10) 4_565 . . . ?
Au1 P2 C35 C40 180.000(1) . . . . ?
C40 C35 C36 C37 0.000(2) . . . . ?
P2 C35 C36 C37 180.000(1) . . . . ?
C35 C36 C37 C38 0.000(2) . . . . ?
C36 C37 C38 C39 0.000(2) . . . . ?
C37 C38 C39 C40 0.000(2) . . . . ?
C38 C39 C40 C35 0.000(1) . . . . ?
C36 C35 C40 C39 0.000(2) . . . . ?
P2 C35 C40 C39 180.000(1) . . . . ?
