#------------------------------------------------------------------------------
#$Date: 2021-12-21 01:55:10 +0200 (Tue, 21 Dec 2021) $
#$Revision: 271549 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709119.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_7709119
loop_
_publ_author_name
'Hüttenschmidt, Mareike'
'Lange, Helge'
'Cordero, Miguel A. Argüello'
'Villinger, Alexander'
'Lochbrunner, Stefan'
'Seidel, Wolfram Willy'
_publ_section_title
;
 Development and application of redox-active cyclometallating ligands
 based on W(II) alkyne complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02393D
_journal_year                    2022
_chemical_formula_moiety
'C68 H80 Au2 B2 I2 N12 O2 P2 W2, 2.89(C H2 Cl2)'
_chemical_formula_sum            'C70.89 H84.95 Au2 B2 Cl5.77 I2 N12 O2 P2 W2'
_chemical_formula_weight         2440.62
_chemical_name_systematic
like-Bis[carbonyl-iodido-tris{hydrido(3,4,5-trimethylpyrazolyl)borato}-(η2-C,C?-2-propin-1,3-diyldiphenylphosphine)-digold(I)
_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-2014/7
_audit_update_record
;
2021-06-30 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.652(3)
_cell_angle_beta                 93.120(3)
_cell_angle_gamma                92.069(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9589(9)
_cell_length_b                   11.3595(9)
_cell_length_c                   32.950(3)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.42
_cell_volume                     4055.4(6)
_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, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0990
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            205863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.999
_diffrn_reflns_theta_min         1.874
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    7.475
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_description       block
_exptl_crystal_F_000             2321
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.190
_refine_diff_density_min         -2.071
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       0.00088(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         28133
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0458
_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)+(0.0300P)²+22.9781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20310
_reflns_number_total             28133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02393d2.cif
_cod_data_source_block           is_hl265
_cod_original_cell_volume        4055.5(6)
_cod_database_code               7709119
_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   0.400
_shelx_estimated_absorpt_t_max   0.807
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
C69A C 0.8797(7) -0.0901(7) 0.3870(3) 0.038(2) Uiso 0.872(7) 1 d D . P A 1
H69A H 0.8259 -0.1398 0.4017 0.045 Uiso 0.872(7) 1 calc R U P A 1
H69B H 0.8745 -0.1240 0.3577 0.045 Uiso 0.872(7) 1 calc R U P A 1
Cl1A Cl 1.0303(3) -0.0936(2) 0.40691(9) 0.0420(7) Uani 0.872(7) 1 d D . P A 1
Cl2A Cl 0.8289(2) 0.0547(2) 0.39198(10) 0.0607(10) Uani 0.872(7) 1 d D . P A 1
C69B C 0.871(3) -0.103(4) 0.3708(12) 0.035(12) Uiso 0.146(8) 1 d D . P B 2
H69C H 0.7952 -0.0922 0.3855 0.042 Uiso 0.146(8) 1 calc R U P B 2
H69D H 0.8734 -0.1875 0.3591 0.042 Uiso 0.146(8) 1 calc R U P B 2
Cl1B Cl 0.996(3) -0.067(3) 0.4057(8) 0.084(11) Uiso 0.146(8) 1 d D . P B 2
Cl2B Cl 0.869(2) -0.015(2) 0.3309(7) 0.109(10) Uiso 0.146(8) 1 d D . P B 2
C70A C 1.190(2) 0.028(2) 0.1081(7) 0.057(8) Uiso 0.358(12) 1 d D . P C 1
H70A H 1.1656 0.0150 0.1357 0.069 Uiso 0.358(12) 1 calc R U P C 1
H70B H 1.2474 0.0984 0.1115 0.069 Uiso 0.358(12) 1 calc R U P C 1
Cl3A Cl 1.0612(7) 0.0559(10) 0.0783(3) 0.058(3) Uiso 0.358(12) 1 d D . P C 1
Cl4A Cl 1.2673(8) -0.0968(8) 0.0869(4) 0.088(4) Uiso 0.358(12) 1 d D . P C 1
C70B C 1.2191(15) 0.038(3) 0.0937(16) 0.057(13) Uiso 0.214(15) 1 d D . P D 2
H70C H 1.2603 0.0470 0.0682 0.069 Uiso 0.214(15) 1 calc R U P D 2
H70D H 1.2395 0.1095 0.1137 0.069 Uiso 0.214(15) 1 calc R U P D 2
Cl3B Cl 1.2719(12) -0.0869(13) 0.1136(7) 0.076(6) Uiso 0.214(15) 1 d D . P D 2
Cl4B Cl 1.0606(10) 0.0241(13) 0.0829(4) 0.033(3) Uiso 0.214(15) 1 d D . P D 2
C70C C 1.194(2) 0.0318(16) 0.1292(8) 0.057(8) Uiso 0.310(13) 1 d D . P E 3
H70E H 1.2462 0.0993 0.1231 0.068 Uiso 0.310(13) 1 calc R U P E 3
H70F H 1.1510 0.0589 0.1542 0.068 Uiso 0.310(13) 1 calc R U P E 3
Cl3C Cl 1.2858(13) -0.0846(13) 0.1386(7) 0.122(6) Uiso 0.310(13) 1 d D . P E 3
Cl4C Cl 1.0855(14) -0.0087(16) 0.0883(4) 0.103(5) Uiso 0.310(13) 1 d D . P E 3
C71A C 0.9590(18) 0.0374(12) 0.2730(7) 0.058(5) Uiso 0.413(14) 1 d D . P F 1
Cl5A Cl 1.0870(12) 0.0329(8) 0.2438(3) 0.077(3) Uiso 0.413(14) 1 d D . P F 1
Cl6A Cl 0.9045(8) -0.1067(9) 0.2782(3) 0.073(3) Uiso 0.413(14) 1 d D . P F 1
C71B C 1.010(3) 0.0635(17) 0.2617(12) 0.058(5) Uiso 0.268(15) 1 d D . P B 2
H71C H 1.0356 0.1163 0.2873 0.069 Uiso 0.268(15) 1 calc R U P B 2
H71D H 0.9536 0.1069 0.2452 0.069 Uiso 0.268(15) 1 calc R U P B 2
Cl5B Cl 0.9348(14) -0.0641(16) 0.2735(4) 0.087(5) Uiso 0.268(15) 1 d D . P B 2
Cl6B Cl 1.1395(16) 0.0278(11) 0.2341(4) 0.077(5) Uiso 0.268(15) 1 d D . P B 2
C71C C 1.161(3) 0.0880(18) 0.2314(17) 0.058(5) Uiso 0.176(8) 1 d D . P E 3
H71E H 1.1317 0.1368 0.2104 0.069 Uiso 0.176(8) 1 calc R U P E 3
H71F H 1.2103 0.1409 0.2530 0.069 Uiso 0.176(8) 1 calc R U P E 3
Cl5C Cl 1.2534(16) -0.0207(16) 0.2088(5) 0.081(6) Uiso 0.176(8) 1 d D . P E 3
Cl6C Cl 1.0345(17) 0.0275(16) 0.2532(6) 0.071(6) Uiso 0.176(8) 1 d D . P E 3
C71D C 1.229(4) 0.018(6) 0.2279(11) 0.058(5) Uiso 0.121(8) 1 d D . P G 4
H71A H 1.2728 0.0944 0.2377 0.069 Uiso 0.121(8) 1 calc R U P G 4
H71B H 1.2063 -0.0195 0.2522 0.069 Uiso 0.121(8) 1 calc R U P G 4
Cl5D Cl 1.324(3) -0.075(3) 0.1989(10) 0.108(10) Uiso 0.121(8) 1 d D . P G 4
Cl6D Cl 1.095(3) 0.043(3) 0.1990(11) 0.108(10) Uiso 0.121(8) 1 d D . P G 4
Au1A Au 0.70203(2) 0.26764(2) 0.27090(2) 0.01885(7) Uani 0.9660(8) 1 d . . P H 1
Au2A Au 0.43354(2) 0.35326(2) 0.24302(2) 0.01803(7) Uani 0.9448(8) 1 d . . P H 1
Au2B Au 0.4853(3) 0.4207(3) 0.24223(10) 0.01803(7) Uani 0.0641(6) 1 d . . P H 2
Au1B Au 0.7004(8) 0.3498(8) 0.2673(3) 0.01885(7) Uani 0.0250(6) 1 d . . P H 2
B1 B 0.5779(6) 0.7831(5) 0.43808(19) 0.0173(12) Uani 1 1 d . . . . .
H1 H 0.5478 0.8531 0.4559 0.021 Uiso 1 1 calc R U . . .
B2 B 0.8052(6) 0.4549(6) 0.0628(2) 0.0198(12) Uani 1 1 d . . . . .
H2 H 0.8682 0.4690 0.0429 0.024 Uiso 1 1 calc R U . . .
I1 I 0.87267(4) 0.57814(4) 0.33278(2) 0.02591(9) Uani 1 1 d . . . . .
I2 I 0.48288(4) 0.58429(3) 0.17463(2) 0.02650(9) Uani 1 1 d . . . . .
N1 N 0.6075(4) 0.7182(4) 0.36381(14) 0.0152(8) Uani 1 1 d . . . . .
N2 N 0.5737(4) 0.8056(4) 0.39372(14) 0.0167(9) Uani 1 1 d . . . . .
N3 N 0.7729(4) 0.6689(4) 0.43203(14) 0.0178(9) Uani 1 1 d . . . . .
N4 N 0.7110(4) 0.7594(4) 0.45209(14) 0.0170(9) Uani 1 1 d . . . . .
N5 N 0.5378(4) 0.5618(4) 0.42620(14) 0.0164(9) Uani 1 1 d . . . . .
N6 N 0.5003(4) 0.6713(4) 0.44218(14) 0.0166(9) Uani 1 1 d . . . . .
N7 N 0.5835(4) 0.5045(4) 0.07351(15) 0.0196(9) Uani 1 1 d . . . . .
N8 N 0.6882(4) 0.5193(4) 0.05312(15) 0.0210(10) Uani 1 1 d . . . . .
N9 N 0.6791(4) 0.2812(4) 0.08178(14) 0.0193(9) Uani 1 1 d . . . . .
N10 N 0.7742(4) 0.3205(4) 0.06069(15) 0.0211(10) Uani 1 1 d . . . . .
N11 N 0.7766(4) 0.4997(4) 0.13792(14) 0.0190(9) Uani 1 1 d . . . . .
N12 N 0.8514(4) 0.5060(4) 0.10635(14) 0.0201(10) Uani 1 1 d . . . . .
O1 O 0.8082(5) 0.3445(4) 0.41514(13) 0.0304(10) Uani 1 1 d . . . . .
O2 O 0.3384(4) 0.2996(4) 0.09914(12) 0.0266(10) Uani 1 1 d . . . . .
P1 P 0.40832(13) 0.45074(12) 0.30688(4) 0.0174(3) Uani 1 1 d . . . . .
P2 P 0.75642(14) 0.24346(13) 0.20446(5) 0.0198(3) Uani 1 1 d . . . . .
W1 W 0.67422(2) 0.54686(2) 0.38044(2) 0.01486(5) Uani 1 1 d . . . . .
W2 W 0.59337(2) 0.40072(2) 0.12705(2) 0.01678(5) Uani 1 1 d . . . . .
C1 C 0.6240(5) 0.3834(5) 0.34668(17) 0.0183(11) Uani 1 1 d . . . . .
C2 C 0.5435(5) 0.4639(5) 0.34033(16) 0.0158(10) Uani 1 1 d . . . . .
C3 C 0.7614(5) 0.4204(5) 0.40266(18) 0.0221(12) Uani 1 1 d . . . . .
C4 C 0.6565(6) 0.2641(5) 0.33203(17) 0.0218(12) Uani 1 1 d . . . . .
H4A H 0.5867 0.2071 0.3333 0.026 Uiso 1 1 calc R U . H 1
H4B H 0.7270 0.2407 0.3488 0.026 Uiso 1 1 calc R U . H 1
C5 C 0.3385(5) 0.5929(5) 0.31275(18) 0.0199(11) Uani 1 1 d . . . . .
C6 C 0.3251(5) 0.6526(5) 0.35180(18) 0.0212(11) Uani 1 1 d . . . . .
H6 H 0.3583 0.6215 0.3752 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2633(6) 0.7571(6) 0.3566(2) 0.0303(14) Uani 1 1 d . . . . .
H7 H 0.2530 0.7972 0.3833 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2170(6) 0.8027(6) 0.3229(2) 0.0320(15) Uani 1 1 d . . . . .
H8 H 0.1748 0.8746 0.3263 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2312(7) 0.7452(6) 0.2839(2) 0.0341(16) Uani 1 1 d . . . . .
H9 H 0.1986 0.7778 0.2608 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2925(6) 0.6406(5) 0.27838(19) 0.0254(12) Uani 1 1 d . . . . .
H10 H 0.3031 0.6016 0.2515 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3013(5) 0.3544(5) 0.33001(18) 0.0214(11) Uani 1 1 d . . . . .
C12 C 0.3215(6) 0.2336(5) 0.3253(2) 0.0318(15) Uani 1 1 d . . . . .
H12 H 0.3871 0.2042 0.3097 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2478(7) 0.1548(6) 0.3428(2) 0.0371(17) Uani 1 1 d . . . . .
H13 H 0.2649 0.0728 0.3403 0.044 Uiso 1 1 calc R U . . .
C14 C 0.1493(8) 0.1967(7) 0.3640(3) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.0981 0.1431 0.3759 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1247(8) 0.3158(7) 0.3680(3) 0.049(2) Uani 1 1 d . . . . .
H15 H 0.0562 0.3446 0.3822 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2019(7) 0.3927(6) 0.3509(2) 0.0365(16) Uani 1 1 d . . . . .
H16 H 0.1854 0.4748 0.3538 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5920(5) 0.7615(5) 0.32811(16) 0.0173(10) Uani 1 1 d . . . . .
C18 C 0.5499(5) 0.8771(5) 0.33458(17) 0.0185(11) Uani 1 1 d . . . . .
C19 C 0.5399(5) 0.9018(5) 0.37591(17) 0.0194(11) Uani 1 1 d . . . . .
C20 C 0.6150(6) 0.6974(5) 0.28727(17) 0.0241(12) Uani 1 1 d . . . . .
H20A H 0.6232 0.6127 0.2893 0.036 Uiso 1 1 calc R U . . .
H20B H 0.6906 0.7299 0.2777 0.036 Uiso 1 1 calc R U . . .
H20C H 0.5464 0.7071 0.2678 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5216(7) 0.9526(6) 0.3017(2) 0.0322(15) Uani 1 1 d . . . . .
H21A H 0.4785 0.9038 0.2782 0.048 Uiso 1 1 calc R U . . .
H21B H 0.5980 0.9866 0.2932 0.048 Uiso 1 1 calc R U . . .
H21C H 0.4699 1.0169 0.3123 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4988(7) 1.0124(5) 0.40076(19) 0.0282(14) Uani 1 1 d . . . . .
H22A H 0.4900 1.0752 0.3832 0.042 Uiso 1 1 calc R U . . .
H22B H 0.5596 1.0387 0.4233 0.042 Uiso 1 1 calc R U . . .
H22C H 0.4199 0.9954 0.4119 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8841(5) 0.6714(5) 0.45236(17) 0.0190(11) Uani 1 1 d . . . . .
C24 C 0.8928(5) 0.7615(5) 0.48521(18) 0.0220(12) Uani 1 1 d . . . . .
C25 C 0.7814(5) 0.8165(5) 0.48417(17) 0.0195(11) Uani 1 1 d . . . . .
C26 C 0.9818(5) 0.5883(6) 0.4407(2) 0.0249(12) Uani 1 1 d . . . . .
H26A H 0.9664 0.5526 0.4120 0.037 Uiso 1 1 calc R U . . .
H26B H 0.9823 0.5254 0.4584 0.037 Uiso 1 1 calc R U . . .
H26C H 1.0613 0.6319 0.4440 0.037 Uiso 1 1 calc R U . . .
C27 C 1.0003(6) 0.7941(6) 0.5151(2) 0.0330(15) Uani 1 1 d . . . . .
H27A H 1.0312 0.7220 0.5246 0.049 Uiso 1 1 calc R U . . .
H27B H 0.9751 0.8481 0.5386 0.049 Uiso 1 1 calc R U . . .
H27C H 1.0648 0.8334 0.5017 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7414(6) 0.9196(6) 0.5120(2) 0.0334(15) Uani 1 1 d . . . . .
H28A H 0.7412 0.9900 0.4978 0.050 Uiso 1 1 calc R U . . .
H28B H 0.7978 0.9346 0.5364 0.050 Uiso 1 1 calc R U . . .
H28C H 0.6587 0.9023 0.5202 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4629(5) 0.4798(5) 0.43908(17) 0.0197(11) Uani 1 1 d . . . . .
C30 C 0.3754(5) 0.5355(5) 0.46358(17) 0.0192(11) Uani 1 1 d . . . . .
C31 C 0.4031(5) 0.6553(5) 0.46492(17) 0.0191(11) Uani 1 1 d . . . . .
C32 C 0.4750(6) 0.3493(5) 0.42928(19) 0.0237(12) Uani 1 1 d . . . . .
H32A H 0.4341 0.3213 0.4024 0.036 Uiso 1 1 calc R U . . .
H32B H 0.4370 0.3089 0.4502 0.036 Uiso 1 1 calc R U . . .
H32C H 0.5618 0.3316 0.4288 0.036 Uiso 1 1 calc R U . . .
C33 C 0.2758(6) 0.4752(6) 0.4836(2) 0.0282(13) Uani 1 1 d . . . . .
H33A H 0.2224 0.4264 0.4625 0.042 Uiso 1 1 calc R U . . .
H33B H 0.2277 0.5353 0.4989 0.042 Uiso 1 1 calc R U . . .
H33C H 0.3119 0.4245 0.5024 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3400(6) 0.7590(6) 0.48691(19) 0.0255(13) Uani 1 1 d . . . . .
H34A H 0.4007 0.8122 0.5039 0.038 Uiso 1 1 calc R U . . .
H34B H 0.2795 0.7297 0.5044 0.038 Uiso 1 1 calc R U . . .
H34C H 0.2990 0.8026 0.4667 0.038 Uiso 1 1 calc R U . . .
C35 C 0.5311(6) 0.2864(5) 0.16654(17) 0.0205(11) Uani 1 1 d . . . . .
C36 C 0.6513(5) 0.3032(5) 0.17008(17) 0.0193(11) Uani 1 1 d . . . . .
C37 C 0.4255(7) 0.3365(6) 0.10929(19) 0.0284(14) Uani 1 1 d . . . . .
C38 C 0.4326(6) 0.2387(5) 0.18671(18) 0.0232(12) Uani 1 1 d . . . . .
H38A H 0.4468 0.1559 0.1914 0.028 Uiso 1 1 calc R U . H 1
H38B H 0.3540 0.2405 0.1706 0.028 Uiso 1 1 calc R U . H 1
C39 C 0.9088(6) 0.2969(5) 0.19655(19) 0.0236(12) Uani 1 1 d . . . . .
C40 C 0.9482(6) 0.2961(6) 0.1568(2) 0.0277(13) Uani 1 1 d . . . . .
H40 H 0.8947 0.2676 0.1336 0.033 Uiso 1 1 calc R U . . .
C41 C 1.0664(6) 0.3376(6) 0.1516(2) 0.0310(14) Uani 1 1 d . . . . .
H41 H 1.0949 0.3357 0.1248 0.037 Uiso 1 1 calc R U . . .
C42 C 1.1426(7) 0.3818(7) 0.1855(3) 0.0405(18) Uani 1 1 d . . . . .
H42 H 1.2230 0.4109 0.1817 0.049 Uiso 1 1 calc R U . . .
C43 C 1.1041(7) 0.3842(7) 0.2247(3) 0.0400(17) Uani 1 1 d . . . . .
H43 H 1.1571 0.4148 0.2478 0.048 Uiso 1 1 calc R U . . .
C44 C 0.9863(6) 0.3413(6) 0.2301(2) 0.0337(15) Uani 1 1 d . . . . .
H44 H 0.9589 0.3424 0.2570 0.040 Uiso 1 1 calc R U . . .
C45 C 0.7478(6) 0.0845(5) 0.18559(19) 0.0248(12) Uani 1 1 d . . . . .
C46 C 0.8255(6) 0.0306(6) 0.1575(2) 0.0324(15) Uani 1 1 d . . . . .
H46 H 0.8900 0.0760 0.1481 0.039 Uiso 1 1 calc R U . . .
C47 C 0.8084(7) -0.0906(6) 0.1431(2) 0.0393(17) Uani 1 1 d . . . . .
H47 H 0.8627 -0.1276 0.1243 0.047 Uiso 1 1 calc R U . . .
C48 C 0.7147(8) -0.1563(6) 0.1558(2) 0.0419(19) Uani 1 1 d . . . . .
H48 H 0.7025 -0.2381 0.1453 0.050 Uiso 1 1 calc R U . . .
C49 C 0.6382(8) -0.1043(6) 0.1837(3) 0.0429(19) Uani 1 1 d . . . . .
H49 H 0.5735 -0.1503 0.1928 0.052 Uiso 1 1 calc R U . . .
C50 C 0.6551(7) 0.0158(6) 0.1989(2) 0.0319(15) Uani 1 1 d . . . . .
H50 H 0.6025 0.0510 0.2186 0.038 Uiso 1 1 calc R U . . .
C51 C 0.5016(6) 0.5775(5) 0.05930(18) 0.0221(12) Uani 1 1 d . . . . .
C52 C 0.5555(6) 0.6436(5) 0.03121(19) 0.0249(12) Uani 1 1 d . . . . .
C53 C 0.6713(6) 0.6037(5) 0.02819(18) 0.0239(12) Uani 1 1 d . . . . .
C54 C 0.3745(6) 0.5884(6) 0.0719(2) 0.0314(14) Uani 1 1 d . . . . .
H54A H 0.3206 0.6001 0.0482 0.047 Uiso 1 1 calc R U . . .
H54B H 0.3708 0.6565 0.0933 0.047 Uiso 1 1 calc R U . . .
H54C H 0.3478 0.5156 0.0825 0.047 Uiso 1 1 calc R U . . .
C55 C 0.4960(7) 0.7343(6) 0.0091(2) 0.0330(15) Uani 1 1 d . . . . .
H55A H 0.5561 0.7706 -0.0069 0.049 Uiso 1 1 calc R U . . .
H55B H 0.4643 0.7958 0.0291 0.049 Uiso 1 1 calc R U . . .
H55C H 0.4285 0.6962 -0.0093 0.049 Uiso 1 1 calc R U . . .
C56 C 0.7714(6) 0.6459(6) 0.0039(2) 0.0318(14) Uani 1 1 d . . . . .
H56A H 0.8074 0.5773 -0.0115 0.048 Uiso 1 1 calc R U . . .
H56B H 0.8345 0.6908 0.0226 0.048 Uiso 1 1 calc R U . . .
H56C H 0.7379 0.6972 -0.0152 0.048 Uiso 1 1 calc R U . . .
C57 C 0.6671(6) 0.1625(5) 0.07090(18) 0.0234(12) Uani 1 1 d . . . . .
C58 C 0.7547(6) 0.1244(5) 0.0436(2) 0.0277(13) Uani 1 1 d . . . . .
C59 C 0.8204(6) 0.2265(6) 0.03752(19) 0.0267(13) Uani 1 1 d . . . . .
C60 C 0.5705(6) 0.0857(6) 0.0860(2) 0.0295(14) Uani 1 1 d . . . . .
H60A H 0.4902 0.1183 0.0811 0.044 Uiso 1 1 calc R U . . .
H60B H 0.5864 0.0835 0.1154 0.044 Uiso 1 1 calc R U . . .
H60C H 0.5715 0.0050 0.0712 0.044 Uiso 1 1 calc R U . . .
C61 C 0.7693(7) -0.0005(6) 0.0241(3) 0.0424(19) Uani 1 1 d . . . . .
H61A H 0.7105 -0.0194 0.0005 0.064 Uiso 1 1 calc R U . . .
H61B H 0.7542 -0.0552 0.0441 0.064 Uiso 1 1 calc R U . . .
H61C H 0.8526 -0.0088 0.0151 0.064 Uiso 1 1 calc R U . . .
C62 C 0.9254(8) 0.2419(7) 0.0111(2) 0.0434(19) Uani 1 1 d . . . . .
H62A H 0.9357 0.1673 -0.0069 0.065 Uiso 1 1 calc R U . . .
H62B H 1.0004 0.2631 0.0285 0.065 Uiso 1 1 calc R U . . .
H62C H 0.9087 0.3052 -0.0057 0.065 Uiso 1 1 calc R U . . .
C63 C 0.8358(5) 0.5617(5) 0.17151(18) 0.0216(11) Uani 1 1 d . . . . .
C64 C 0.9477(6) 0.6097(5) 0.16115(19) 0.0239(12) Uani 1 1 d . . . . .
C65 C 0.9538(5) 0.5723(5) 0.12005(19) 0.0232(12) Uani 1 1 d . . . . .
C66 C 0.7889(6) 0.5751(6) 0.21317(18) 0.0277(13) Uani 1 1 d . . . . .
H66A H 0.7541 0.6534 0.2191 0.042 Uiso 1 1 calc R U . . .
H66B H 0.8561 0.5678 0.2334 0.042 Uiso 1 1 calc R U . . .
H66C H 0.7254 0.5129 0.2145 0.042 Uiso 1 1 calc R U . . .
C67 C 1.0410(7) 0.6813(7) 0.1897(2) 0.0381(17) Uani 1 1 d . . . . .
H67A H 1.1221 0.6711 0.1790 0.057 Uiso 1 1 calc R U . . .
H67B H 1.0403 0.6544 0.2168 0.057 Uiso 1 1 calc R U . . .
H67C H 1.0217 0.7654 0.1922 0.057 Uiso 1 1 calc R U . . .
C68 C 1.0533(6) 0.5961(7) 0.0931(2) 0.0369(17) Uani 1 1 d . . . . .
H68A H 1.0711 0.5222 0.0759 0.055 Uiso 1 1 calc R U . . .
H68B H 1.1270 0.6267 0.1099 0.055 Uiso 1 1 calc R U . . .
H68C H 1.0277 0.6551 0.0755 0.055 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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'
W W -0.8490 6.8722 '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
Cl1A C69A Cl2A 111.4(4) . . ?
Cl1A C69A H69A 109.3 . . ?
Cl2A C69A H69A 109.3 . . ?
Cl1A C69A H69B 109.3 . . ?
Cl2A C69A H69B 109.3 . . ?
H69A C69A H69B 108.0 . . ?
Cl1B C69B Cl2B 112.5(11) . . ?
Cl1B C69B H69C 109.1 . . ?
Cl2B C69B H69C 109.1 . . ?
Cl1B C69B H69D 109.1 . . ?
Cl2B C69B H69D 109.1 . . ?
H69C C69B H69D 107.8 . . ?
C69B Cl2B Cl5B 125(2) . . ?
Cl3A C70A Cl4A 113.2(9) . . ?
Cl3A C70A H70A 108.9 . . ?
Cl4A C70A H70A 108.9 . . ?
Cl3A C70A H70B 108.9 . . ?
Cl4A C70A H70B 108.9 . . ?
H70A C70A H70B 107.8 . . ?
Cl3B C70B Cl4B 110.9(10) . . ?
Cl3B C70B H70C 109.5 . . ?
Cl4B C70B H70C 109.5 . . ?
Cl3B C70B H70D 109.5 . . ?
Cl4B C70B H70D 109.5 . . ?
H70C C70B H70D 108.0 . . ?
Cl3C C70C Cl4C 112.5(10) . . ?
Cl3C C70C H70E 109.1 . . ?
Cl4C C70C H70E 109.1 . . ?
Cl3C C70C H70F 109.1 . . ?
Cl4C C70C H70F 109.1 . . ?
H70E C70C H70F 107.8 . . ?
C70C Cl3C Cl5C 84.6(12) . . ?
Cl5A C71A Cl6A 110.9(8) . . ?
Cl5B C71B Cl6B 111.1(9) . . ?
Cl5B C71B H71C 109.4 . . ?
Cl6B C71B H71C 109.4 . . ?
Cl5B C71B H71D 109.4 . . ?
Cl6B C71B H71D 109.4 . . ?
H71C C71B H71D 108.0 . . ?
C71B Cl5B Cl2B 105.1(15) . . ?
Cl5C C71C Cl6C 112.6(10) . . ?
Cl5C C71C H71E 109.1 . . ?
Cl6C C71C H71E 109.1 . . ?
Cl5C C71C H71F 109.1 . . ?
Cl6C C71C H71F 109.1 . . ?
H71E C71C H71F 107.8 . . ?
C71C Cl5C Cl3C 131(2) . . ?
Cl5D C71D Cl6D 111.3(11) . . ?
Cl5D C71D H71A 109.4 . . ?
Cl6D C71D H71A 109.4 . . ?
Cl5D C71D H71B 109.4 . . ?
Cl6D C71D H71B 109.4 . . ?
H71A C71D H71B 108.0 . . ?
C4 Au1A P2 171.87(15) . . ?
C4 Au1A Au2A 93.13(17) . . ?
P2 Au1A Au2A 91.01(4) . . ?
C38 Au2A P1 169.16(16) . . ?
C38 Au2A Au1A 90.95(18) . . ?
P1 Au2A Au1A 92.09(4) . . ?
P1 Au2B C38 125.7(2) . . ?
P1 Au2B Au1B 95.7(2) . . ?
C38 Au2B Au1B 96.3(3) . . ?
P1 Au2B I2 129.51(13) . . ?
C38 Au2B I2 89.62(16) . . ?
Au1B Au2B I2 117.1(2) . . ?
P2 Au1B C4 126.7(4) . . ?
P2 Au1B Au2B 99.0(3) . . ?
C4 Au1B Au2B 103.5(4) . . ?
N2 B1 N6 110.1(5) . . ?
N2 B1 N4 109.3(5) . . ?
N6 B1 N4 106.8(4) . . ?
N2 B1 H1 110.2 . . ?
N6 B1 H1 110.2 . . ?
N4 B1 H1 110.2 . . ?
N12 B2 N8 106.6(5) . . ?
N12 B2 N10 109.7(5) . . ?
N8 B2 N10 109.5(5) . . ?
N12 B2 H2 110.3 . . ?
N8 B2 H2 110.3 . . ?
N10 B2 H2 110.3 . . ?
W2 I2 Au2B 86.10(6) . . ?
C17 N1 N2 106.4(4) . . ?
C17 N1 W1 133.1(4) . . ?
N2 N1 W1 120.5(3) . . ?
C19 N2 N1 109.1(4) . . ?
C19 N2 B1 131.3(5) . . ?
N1 N2 B1 119.6(4) . . ?
C23 N3 N4 106.1(4) . . ?
C23 N3 W1 134.9(4) . . ?
N4 N3 W1 118.7(3) . . ?
C25 N4 N3 110.2(4) . . ?
C25 N4 B1 128.7(4) . . ?
N3 N4 B1 121.2(4) . . ?
C29 N5 N6 107.2(4) . . ?
C29 N5 W1 131.6(4) . . ?
N6 N5 W1 120.3(3) . . ?
C31 N6 N5 108.4(4) . . ?
C31 N6 B1 130.9(5) . . ?
N5 N6 B1 119.9(4) . . ?
C51 N7 N8 106.4(5) . . ?
C51 N7 W2 134.3(4) . . ?
N8 N7 W2 118.2(4) . . ?
C53 N8 N7 109.1(5) . . ?
C53 N8 B2 129.0(5) . . ?
N7 N8 B2 121.7(5) . . ?
C57 N9 N10 106.4(5) . . ?
C57 N9 W2 132.3(4) . . ?
N10 N9 W2 121.0(4) . . ?
C59 N10 N9 109.4(5) . . ?
C59 N10 B2 130.0(5) . . ?
N9 N10 B2 120.3(5) . . ?
C63 N11 N12 106.2(5) . . ?
C63 N11 W2 133.2(4) . . ?
N12 N11 W2 120.6(4) . . ?
C65 N12 N11 109.7(5) . . ?
C65 N12 B2 130.4(5) . . ?
N11 N12 B2 119.4(5) . . ?
C2 P1 C5 107.5(3) . . ?
C2 P1 C11 104.9(3) . . ?
C5 P1 C11 103.5(3) . . ?
C2 P1 Au2A 114.05(18) . . ?
C5 P1 Au2A 120.1(2) . . ?
C11 P1 Au2A 105.11(19) . . ?
C2 P1 Au2B 102.8(2) . . ?
C5 P1 Au2B 108.1(2) . . ?
C11 P1 Au2B 128.7(2) . . ?
C36 P2 C39 108.7(3) . . ?
C36 P2 C45 103.2(3) . . ?
C39 P2 C45 106.6(3) . . ?
C36 P2 Au1A 113.67(19) . . ?
C39 P2 Au1A 115.6(2) . . ?
C45 P2 Au1A 108.1(2) . . ?
C36 P2 Au1B 99.0(3) . . ?
C39 P2 Au1B 106.5(3) . . ?
C45 P2 Au1B 131.2(3) . . ?
C3 W1 C2 105.6(2) . . ?
C3 W1 C1 69.6(2) . . ?
C2 W1 C1 37.7(2) . . ?
C3 W1 N5 95.4(2) . . ?
C2 W1 N5 87.69(19) . . ?
C1 W1 N5 101.7(2) . . ?
C3 W1 N1 166.8(2) . . ?
C2 W1 N1 87.56(19) . . ?
C1 W1 N1 123.1(2) . . ?
N5 W1 N1 85.94(16) . . ?
C3 W1 N3 85.4(2) . . ?
C2 W1 N3 163.11(19) . . ?
C1 W1 N3 154.94(19) . . ?
N5 W1 N3 78.41(17) . . ?
N1 W1 N3 81.98(16) . . ?
C3 W1 I1 88.13(18) . . ?
C2 W1 I1 104.26(15) . . ?
C1 W1 I1 92.05(16) . . ?
N5 W1 I1 166.19(12) . . ?
N1 W1 I1 87.66(11) . . ?
N3 W1 I1 88.59(12) . . ?
C37 W2 C36 105.1(2) . . ?
C37 W2 C35 69.1(2) . . ?
C36 W2 C35 37.7(2) . . ?
C37 W2 N9 94.0(2) . . ?
C36 W2 N9 89.1(2) . . ?
C35 W2 N9 102.3(2) . . ?
C37 W2 N7 87.6(2) . . ?
C36 W2 N7 163.6(2) . . ?
C35 W2 N7 156.7(2) . . ?
N9 W2 N7 79.54(18) . . ?
C37 W2 N11 168.3(2) . . ?
C36 W2 N11 86.6(2) . . ?
C35 W2 N11 122.3(2) . . ?
N9 W2 N11 86.24(17) . . ?
N7 W2 N11 80.93(17) . . ?
C37 W2 I2 86.60(17) . . ?
C36 W2 I2 101.10(16) . . ?
C35 W2 I2 87.96(15) . . ?
N9 W2 I2 169.30(13) . . ?
N7 W2 I2 89.82(12) . . ?
N11 W2 I2 91.00(12) . . ?
C2 C1 C4 142.2(5) . . ?
C2 C1 W1 68.7(3) . . ?
C4 C1 W1 148.4(5) . . ?
C1 C2 P1 129.6(4) . . ?
C1 C2 W1 73.6(3) . . ?
P1 C2 W1 156.7(3) . . ?
O1 C3 W1 177.5(5) . . ?
C1 C4 Au1A 105.5(4) . . ?
C1 C4 Au1B 84.1(4) . . ?
C1 C4 H4A 110.6 . . ?
Au1A C4 H4A 110.6 . . ?
C1 C4 H4B 110.6 . . ?
Au1A C4 H4B 110.6 . . ?
H4A C4 H4B 108.8 . . ?
C6 C5 C10 119.8(5) . . ?
C6 C5 P1 119.7(4) . . ?
C10 C5 P1 120.4(4) . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.0(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.6(6) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 120.5(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C5 119.1(6) . . ?
C9 C10 H10 120.5 . . ?
C5 C10 H10 120.5 . . ?
C16 C11 C12 117.7(6) . . ?
C16 C11 P1 125.0(5) . . ?
C12 C11 P1 117.3(5) . . ?
C13 C12 C11 121.3(7) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 119.3(6) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.5(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 118.7(7) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C11 C16 C15 122.4(7) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N1 C17 C18 110.4(5) . . ?
N1 C17 C20 125.5(5) . . ?
C18 C17 C20 124.1(5) . . ?
C19 C18 C17 105.4(5) . . ?
C19 C18 C21 129.3(5) . . ?
C17 C18 C21 125.3(5) . . ?
N2 C19 C18 108.7(5) . . ?
N2 C19 C22 121.7(5) . . ?
C18 C19 C22 129.6(5) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 110.4(5) . . ?
N3 C23 C26 124.3(5) . . ?
C24 C23 C26 125.4(5) . . ?
C23 C24 C25 105.5(5) . . ?
C23 C24 C27 127.1(6) . . ?
C25 C24 C27 127.3(5) . . ?
N4 C25 C24 107.8(5) . . ?
N4 C25 C28 123.6(5) . . ?
C24 C25 C28 128.5(5) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 110.1(5) . . ?
N5 C29 C32 124.1(5) . . ?
C30 C29 C32 125.7(5) . . ?
C31 C30 C29 104.5(5) . . ?
C31 C30 C33 129.0(5) . . ?
C29 C30 C33 126.5(5) . . ?
N6 C31 C30 109.7(5) . . ?
N6 C31 C34 121.7(5) . . ?
C30 C31 C34 128.6(5) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C38 141.0(6) . . ?
C36 C35 W2 68.0(3) . . ?
C38 C35 W2 149.3(5) . . ?
C35 C36 P2 127.5(5) . . ?
C35 C36 W2 74.3(4) . . ?
P2 C36 W2 158.1(3) . . ?
O2 C37 W2 177.6(6) . . ?
C35 C38 Au2A 103.3(4) . . ?
C35 C38 Au2B 83.8(3) . . ?
C35 C38 H38A 111.1 . . ?
Au2A C38 H38A 111.1 . . ?
C35 C38 H38B 111.1 . . ?
Au2A C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C44 C39 C40 120.1(6) . . ?
C44 C39 P2 119.5(5) . . ?
C40 C39 P2 120.4(5) . . ?
C41 C40 C39 119.2(6) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C42 C41 C40 120.0(7) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 121.2(7) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 119.1(7) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C39 C44 C43 120.5(7) . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C50 C45 C46 118.7(6) . . ?
C50 C45 P2 117.6(5) . . ?
C46 C45 P2 123.6(5) . . ?
C45 C46 C47 119.8(7) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.7(7) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 120.0(6) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.1(7) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 120.7(7) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
N7 C51 C52 110.0(5) . . ?
N7 C51 C54 125.2(5) . . ?
C52 C51 C54 124.8(6) . . ?
C53 C52 C51 105.0(5) . . ?
C53 C52 C55 128.4(6) . . ?
C51 C52 C55 126.6(6) . . ?
N8 C53 C52 109.5(5) . . ?
N8 C53 C56 122.0(6) . . ?
C52 C53 C56 128.4(6) . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N9 C57 C58 110.4(5) . . ?
N9 C57 C60 123.5(5) . . ?
C58 C57 C60 126.1(6) . . ?
C59 C58 C57 105.5(5) . . ?
C59 C58 C61 128.3(6) . . ?
C57 C58 C61 126.2(6) . . ?
N10 C59 C58 108.3(5) . . ?
N10 C59 C62 121.6(6) . . ?
C58 C59 C62 130.1(6) . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N11 C63 C64 110.0(5) . . ?
N11 C63 C66 124.5(5) . . ?
C64 C63 C66 125.5(5) . . ?
C65 C64 C63 105.1(5) . . ?
C65 C64 C67 128.3(6) . . ?
C63 C64 C67 126.5(6) . . ?
N12 C65 C64 108.9(5) . . ?
N12 C65 C68 122.8(6) . . ?
C64 C65 C68 128.3(6) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
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
C69A Cl1A 1.745(8) . ?
C69A Cl2A 1.746(8) . ?
C69A H69A 0.9900 . ?
C69A H69B 0.9900 . ?
C69B Cl1B 1.740(11) . ?
C69B Cl2B 1.753(11) . ?
C69B H69C 0.9900 . ?
C69B H69D 0.9900 . ?
Cl2B Cl5B 2.07(3) . ?
C70A Cl3A 1.742(11) . ?
C70A Cl4A 1.757(11) . ?
C70A H70A 0.9900 . ?
C70A H70B 0.9900 . ?
C70B Cl3B 1.741(12) . ?
C70B Cl4B 1.751(11) . ?
C70B H70C 0.9900 . ?
C70B H70D 0.9900 . ?
C70C Cl3C 1.741(11) . ?
C70C Cl4C 1.749(11) . ?
C70C H70E 0.9900 . ?
C70C H70F 0.9900 . ?
Cl3C Cl5C 2.38(3) . ?
C71A Cl5A 1.742(11) . ?
C71A Cl6A 1.755(11) . ?
C71B Cl5B 1.741(11) . ?
C71B Cl6B 1.756(11) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C71C Cl5C 1.741(12) . ?
C71C Cl6C 1.755(11) . ?
C71C H71E 0.9900 . ?
C71C H71F 0.9900 . ?
C71D Cl5D 1.742(12) . ?
C71D Cl6D 1.753(11) . ?
C71D H71A 0.9900 . ?
C71D H71B 0.9900 . ?
Au1A C4 2.106(6) . ?
Au1A P2 2.2842(15) . ?
Au1A Au2A 3.2554(4) . ?
Au2A C38 2.119(6) . ?
Au2A P1 2.2793(14) . ?
Au2B P1 2.322(4) . ?
Au2B C38 2.597(7) . ?
Au2B Au1B 2.643(10) . ?
Au2B I2 3.085(3) . ?
Au1B P2 2.376(8) . ?
Au1B C4 2.523(10) . ?
B1 N2 1.516(8) . ?
B1 N6 1.528(8) . ?
B1 N4 1.549(8) . ?
B1 H1 1.0000 . ?
B2 N12 1.528(8) . ?
B2 N8 1.538(8) . ?
B2 N10 1.544(8) . ?
B2 H2 1.0000 . ?
I1 W1 2.7904(5) . ?
I2 W2 2.7912(5) . ?
N1 C17 1.339(7) . ?
N1 N2 1.378(6) . ?
N1 W1 2.229(4) . ?
N2 C19 1.361(7) . ?
N3 C23 1.356(7) . ?
N3 N4 1.369(6) . ?
N3 W1 2.246(5) . ?
N4 C25 1.351(7) . ?
N5 C29 1.345(7) . ?
N5 N6 1.371(6) . ?
N5 W1 2.176(5) . ?
N6 C31 1.355(7) . ?
N7 C51 1.351(8) . ?
N7 N8 1.377(6) . ?
N7 W2 2.249(5) . ?
N8 C53 1.354(7) . ?
N9 C57 1.348(7) . ?
N9 N10 1.377(6) . ?
N9 W2 2.158(5) . ?
N10 C59 1.358(7) . ?
N11 C63 1.351(7) . ?
N11 N12 1.367(6) . ?
N11 W2 2.253(5) . ?
N12 C65 1.351(7) . ?
O1 C3 1.131(7) . ?
O2 C37 1.048(8) . ?
P1 C2 1.787(6) . ?
P1 C5 1.804(6) . ?
P1 C11 1.839(6) . ?
P2 C36 1.786(6) . ?
P2 C39 1.801(6) . ?
P2 C45 1.828(6) . ?
W1 C3 1.953(6) . ?
W1 C2 2.013(5) . ?
W1 C1 2.073(5) . ?
W2 C37 1.983(8) . ?
W2 C36 2.003(6) . ?
W2 C35 2.080(6) . ?
C1 C2 1.322(8) . ?
C1 C4 1.440(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.390(8) . ?
C5 C10 1.397(8) . ?
C6 C7 1.383(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.374(9) . ?
C11 C12 1.388(8) . ?
C12 C13 1.386(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.402(7) . ?
C17 C20 1.481(8) . ?
C18 C19 1.365(8) . ?
C18 C21 1.494(8) . ?
C19 C22 1.503(8) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.384(8) . ?
C23 C26 1.486(8) . ?
C24 C25 1.392(8) . ?
C24 C27 1.496(8) . ?
C25 C28 1.484(8) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.402(8) . ?
C29 C32 1.487(8) . ?
C30 C31 1.378(8) . ?
C30 C33 1.496(8) . ?
C31 C34 1.509(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.321(8) . ?
C35 C38 1.426(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.384(9) . ?
C39 C40 1.401(9) . ?
C40 C41 1.390(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.384(9) . ?
C45 C46 1.389(9) . ?
C46 C47 1.397(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.364(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.369(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(9) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.408(8) . ?
C51 C54 1.479(9) . ?
C52 C53 1.367(9) . ?
C52 C55 1.487(9) . ?
C53 C56 1.494(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.392(8) . ?
C57 C60 1.494(9) . ?
C58 C59 1.386(9) . ?
C58 C61 1.495(9) . ?
C59 C62 1.500(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.402(8) . ?
C63 C66 1.483(8) . ?
C64 C65 1.370(8) . ?
C64 C67 1.491(9) . ?
C65 C68 1.484(9) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
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
Cl1B C69B Cl2B Cl5B 97(3) . . . . ?
Cl4C C70C Cl3C Cl5C -136.2(19) . . . . ?
Cl6B C71B Cl5B Cl2B 145(2) . . . . ?
Cl6C C71C Cl5C Cl3C 109(3) . . . . ?
C17 N1 N2 C19 -1.0(6) . . . . ?
W1 N1 N2 C19 178.3(4) . . . . ?
C17 N1 N2 B1 178.6(5) . . . . ?
W1 N1 N2 B1 -2.1(6) . . . . ?
N6 B1 N2 C19 123.4(6) . . . . ?
N4 B1 N2 C19 -119.6(6) . . . . ?
N6 B1 N2 N1 -56.1(6) . . . . ?
N4 B1 N2 N1 60.9(6) . . . . ?
C23 N3 N4 C25 -0.3(6) . . . . ?
W1 N3 N4 C25 174.7(4) . . . . ?
C23 N3 N4 B1 -178.7(5) . . . . ?
W1 N3 N4 B1 -3.8(6) . . . . ?
N2 B1 N4 C25 124.0(6) . . . . ?
N6 B1 N4 C25 -116.9(6) . . . . ?
N2 B1 N4 N3 -57.8(6) . . . . ?
N6 B1 N4 N3 61.3(6) . . . . ?
C29 N5 N6 C31 0.4(6) . . . . ?
W1 N5 N6 C31 170.9(4) . . . . ?
C29 N5 N6 B1 171.5(5) . . . . ?
W1 N5 N6 B1 -18.0(6) . . . . ?
N2 B1 N6 C31 -121.6(6) . . . . ?
N4 B1 N6 C31 119.8(6) . . . . ?
N2 B1 N6 N5 69.6(6) . . . . ?
N4 B1 N6 N5 -49.0(6) . . . . ?
C51 N7 N8 C53 2.5(6) . . . . ?
W2 N7 N8 C53 -167.0(4) . . . . ?
C51 N7 N8 B2 176.9(5) . . . . ?
W2 N7 N8 B2 7.4(6) . . . . ?
N12 B2 N8 C53 106.6(6) . . . . ?
N10 B2 N8 C53 -134.8(6) . . . . ?
N12 B2 N8 N7 -66.6(6) . . . . ?
N10 B2 N8 N7 52.0(7) . . . . ?
C57 N9 N10 C59 -0.6(6) . . . . ?
W2 N9 N10 C59 173.4(4) . . . . ?
C57 N9 N10 B2 174.1(5) . . . . ?
W2 N9 N10 B2 -11.9(7) . . . . ?
N12 B2 N10 C59 -120.4(7) . . . . ?
N8 B2 N10 C59 122.9(6) . . . . ?
N12 B2 N10 N9 66.1(7) . . . . ?
N8 B2 N10 N9 -50.6(7) . . . . ?
C63 N11 N12 C65 -1.0(6) . . . . ?
W2 N11 N12 C65 178.3(4) . . . . ?
C63 N11 N12 B2 -173.9(5) . . . . ?
W2 N11 N12 B2 5.4(6) . . . . ?
N8 B2 N12 C65 -113.4(6) . . . . ?
N10 B2 N12 C65 128.1(6) . . . . ?
N8 B2 N12 N11 57.8(6) . . . . ?
N10 B2 N12 N11 -60.7(7) . . . . ?
C4 C1 C2 P1 6.7(12) . . . . ?
W1 C1 C2 P1 177.6(5) . . . . ?
C4 C1 C2 W1 -171.0(9) . . . . ?
C5 P1 C2 C1 179.8(5) . . . . ?
C11 P1 C2 C1 70.1(6) . . . . ?
Au2A P1 C2 C1 -44.4(6) . . . . ?
Au2B P1 C2 C1 -66.3(6) . . . . ?
C5 P1 C2 W1 -6.0(9) . . . . ?
C11 P1 C2 W1 -115.7(8) . . . . ?
Au2A P1 C2 W1 129.8(7) . . . . ?
Au2B P1 C2 W1 107.9(8) . . . . ?
C2 C1 C4 Au1A 63.1(9) . . . . ?
W1 C1 C4 Au1A -100.7(7) . . . . ?
C2 C1 C4 Au1B 65.5(9) . . . . ?
W1 C1 C4 Au1B -98.3(8) . . . . ?
C2 P1 C5 C6 -46.4(5) . . . . ?
C11 P1 C5 C6 64.2(5) . . . . ?
Au2A P1 C5 C6 -179.1(4) . . . . ?
Au2B P1 C5 C6 -156.8(4) . . . . ?
C2 P1 C5 C10 136.7(5) . . . . ?
C11 P1 C5 C10 -112.6(5) . . . . ?
Au2A P1 C5 C10 4.1(6) . . . . ?
Au2B P1 C5 C10 26.4(5) . . . . ?
C10 C5 C6 C7 1.8(9) . . . . ?
P1 C5 C6 C7 -175.1(5) . . . . ?
C5 C6 C7 C8 -1.0(10) . . . . ?
C6 C7 C8 C9 0.1(11) . . . . ?
C7 C8 C9 C10 0.0(11) . . . . ?
C8 C9 C10 C5 0.8(10) . . . . ?
C6 C5 C10 C9 -1.7(9) . . . . ?
P1 C5 C10 C9 175.1(5) . . . . ?
C2 P1 C11 C16 105.3(6) . . . . ?
C5 P1 C11 C16 -7.3(7) . . . . ?
Au2A P1 C11 C16 -134.2(6) . . . . ?
Au2B P1 C11 C16 -134.3(6) . . . . ?
C2 P1 C11 C12 -75.9(5) . . . . ?
C5 P1 C11 C12 171.5(5) . . . . ?
Au2A P1 C11 C12 44.7(5) . . . . ?
Au2B P1 C11 C12 44.5(6) . . . . ?
C16 C11 C12 C13 -3.2(10) . . . . ?
P1 C11 C12 C13 177.9(6) . . . . ?
C11 C12 C13 C14 2.7(12) . . . . ?
C12 C13 C14 C15 -0.5(13) . . . . ?
C13 C14 C15 C16 -1.0(14) . . . . ?
C12 C11 C16 C15 1.7(11) . . . . ?
P1 C11 C16 C15 -179.5(7) . . . . ?
C14 C15 C16 C11 0.4(14) . . . . ?
N2 N1 C17 C18 0.8(6) . . . . ?
W1 N1 C17 C18 -178.4(4) . . . . ?
N2 N1 C17 C20 -178.9(5) . . . . ?
W1 N1 C17 C20 1.9(9) . . . . ?
N1 C17 C18 C19 -0.3(7) . . . . ?
C20 C17 C18 C19 179.4(6) . . . . ?
N1 C17 C18 C21 -179.5(6) . . . . ?
C20 C17 C18 C21 0.2(10) . . . . ?
N1 N2 C19 C18 0.8(6) . . . . ?
B1 N2 C19 C18 -178.7(5) . . . . ?
N1 N2 C19 C22 -179.6(5) . . . . ?
B1 N2 C19 C22 0.9(9) . . . . ?
C17 C18 C19 N2 -0.3(7) . . . . ?
C21 C18 C19 N2 178.8(6) . . . . ?
C17 C18 C19 C22 -179.8(6) . . . . ?
C21 C18 C19 C22 -0.7(11) . . . . ?
N4 N3 C23 C24 0.6(6) . . . . ?
W1 N3 C23 C24 -173.2(4) . . . . ?
N4 N3 C23 C26 -179.6(5) . . . . ?
W1 N3 C23 C26 6.6(9) . . . . ?
N3 C23 C24 C25 -0.6(7) . . . . ?
C26 C23 C24 C25 179.5(6) . . . . ?
N3 C23 C24 C27 -179.7(6) . . . . ?
C26 C23 C24 C27 0.5(10) . . . . ?
N3 N4 C25 C24 -0.1(6) . . . . ?
B1 N4 C25 C24 178.2(5) . . . . ?
N3 N4 C25 C28 179.5(6) . . . . ?
B1 N4 C25 C28 -2.1(9) . . . . ?
C23 C24 C25 N4 0.4(7) . . . . ?
C27 C24 C25 N4 179.5(6) . . . . ?
C23 C24 C25 C28 -179.2(6) . . . . ?
C27 C24 C25 C28 -0.1(11) . . . . ?
N6 N5 C29 C30 0.2(6) . . . . ?
W1 N5 C29 C30 -168.9(4) . . . . ?
N6 N5 C29 C32 -178.4(5) . . . . ?
W1 N5 C29 C32 12.6(8) . . . . ?
N5 C29 C30 C31 -0.6(6) . . . . ?
C32 C29 C30 C31 177.9(5) . . . . ?
N5 C29 C30 C33 179.8(5) . . . . ?
C32 C29 C30 C33 -1.7(9) . . . . ?
N5 N6 C31 C30 -0.8(6) . . . . ?
B1 N6 C31 C30 -170.6(5) . . . . ?
N5 N6 C31 C34 179.9(5) . . . . ?
B1 N6 C31 C34 10.1(9) . . . . ?
C29 C30 C31 N6 0.9(6) . . . . ?
C33 C30 C31 N6 -179.6(6) . . . . ?
C29 C30 C31 C34 -179.8(6) . . . . ?
C33 C30 C31 C34 -0.3(10) . . . . ?
C38 C35 C36 P2 10.9(11) . . . . ?
W2 C35 C36 P2 178.2(5) . . . . ?
C38 C35 C36 W2 -167.3(8) . . . . ?
C39 P2 C36 C35 -179.2(5) . . . . ?
C45 P2 C36 C35 67.9(6) . . . . ?
Au1A P2 C36 C35 -49.0(6) . . . . ?
Au1B P2 C36 C35 -68.4(6) . . . . ?
C39 P2 C36 W2 -3.9(10) . . . . ?
C45 P2 C36 W2 -116.8(9) . . . . ?
Au1A P2 C36 W2 126.4(8) . . . . ?
Au1B P2 C36 W2 107.0(9) . . . . ?
C36 C35 C38 Au2A 65.3(9) . . . . ?
W2 C35 C38 Au2A -91.1(8) . . . . ?
C36 C35 C38 Au2B 69.1(8) . . . . ?
W2 C35 C38 Au2B -87.2(8) . . . . ?
C36 P2 C39 C44 133.4(5) . . . . ?
C45 P2 C39 C44 -115.9(5) . . . . ?
Au1A P2 C39 C44 4.2(6) . . . . ?
Au1B P2 C39 C44 27.6(6) . . . . ?
C36 P2 C39 C40 -45.2(6) . . . . ?
C45 P2 C39 C40 65.4(6) . . . . ?
Au1A P2 C39 C40 -174.4(4) . . . . ?
Au1B P2 C39 C40 -151.0(5) . . . . ?
C44 C39 C40 C41 1.6(9) . . . . ?
P2 C39 C40 C41 -179.8(5) . . . . ?
C39 C40 C41 C42 -1.6(10) . . . . ?
C40 C41 C42 C43 0.8(11) . . . . ?
C41 C42 C43 C44 0.1(11) . . . . ?
C40 C39 C44 C43 -0.7(10) . . . . ?
P2 C39 C44 C43 -179.3(5) . . . . ?
C42 C43 C44 C39 -0.1(11) . . . . ?
C36 P2 C45 C50 -84.5(6) . . . . ?
C39 P2 C45 C50 161.1(5) . . . . ?
Au1A P2 C45 C50 36.3(6) . . . . ?
Au1B P2 C45 C50 30.3(7) . . . . ?
C36 P2 C45 C46 92.7(6) . . . . ?
C39 P2 C45 C46 -21.8(7) . . . . ?
Au1A P2 C45 C46 -146.6(5) . . . . ?
Au1B P2 C45 C46 -152.5(6) . . . . ?
C50 C45 C46 C47 0.3(11) . . . . ?
P2 C45 C46 C47 -176.7(6) . . . . ?
C45 C46 C47 C48 1.3(12) . . . . ?
C46 C47 C48 C49 -1.8(13) . . . . ?
C47 C48 C49 C50 0.7(13) . . . . ?
C46 C45 C50 C49 -1.5(11) . . . . ?
P2 C45 C50 C49 175.8(6) . . . . ?
C48 C49 C50 C45 1.0(12) . . . . ?
N8 N7 C51 C52 -2.8(6) . . . . ?
W2 N7 C51 C52 164.2(4) . . . . ?
N8 N7 C51 C54 178.2(6) . . . . ?
W2 N7 C51 C54 -14.8(9) . . . . ?
N7 C51 C52 C53 2.1(7) . . . . ?
C54 C51 C52 C53 -178.9(6) . . . . ?
N7 C51 C52 C55 -179.4(6) . . . . ?
C54 C51 C52 C55 -0.4(10) . . . . ?
N7 N8 C53 C52 -1.2(7) . . . . ?
B2 N8 C53 C52 -175.0(5) . . . . ?
N7 N8 C53 C56 175.9(5) . . . . ?
B2 N8 C53 C56 2.0(9) . . . . ?
C51 C52 C53 N8 -0.6(7) . . . . ?
C55 C52 C53 N8 -179.0(6) . . . . ?
C51 C52 C53 C56 -177.4(6) . . . . ?
C55 C52 C53 C56 4.2(11) . . . . ?
N10 N9 C57 C58 1.0(7) . . . . ?
W2 N9 C57 C58 -172.1(4) . . . . ?
N10 N9 C57 C60 -177.8(6) . . . . ?
W2 N9 C57 C60 9.2(9) . . . . ?
N9 C57 C58 C59 -1.0(8) . . . . ?
C60 C57 C58 C59 177.7(6) . . . . ?
N9 C57 C58 C61 -179.0(7) . . . . ?
C60 C57 C58 C61 -0.2(12) . . . . ?
N9 N10 C59 C58 0.0(7) . . . . ?
B2 N10 C59 C58 -174.1(6) . . . . ?
N9 N10 C59 C62 -180.0(6) . . . . ?
B2 N10 C59 C62 6.0(10) . . . . ?
C57 C58 C59 N10 0.6(8) . . . . ?
C61 C58 C59 N10 178.5(7) . . . . ?
C57 C58 C59 C62 -179.4(7) . . . . ?
C61 C58 C59 C62 -1.6(13) . . . . ?
N12 N11 C63 C64 1.2(6) . . . . ?
W2 N11 C63 C64 -178.0(4) . . . . ?
N12 N11 C63 C66 -178.2(5) . . . . ?
W2 N11 C63 C66 2.6(9) . . . . ?
N11 C63 C64 C65 -0.9(7) . . . . ?
C66 C63 C64 C65 178.5(6) . . . . ?
N11 C63 C64 C67 -178.5(6) . . . . ?
C66 C63 C64 C67 0.9(10) . . . . ?
N11 N12 C65 C64 0.5(7) . . . . ?
B2 N12 C65 C64 172.3(6) . . . . ?
N11 N12 C65 C68 -179.9(6) . . . . ?
B2 N12 C65 C68 -8.1(10) . . . . ?
C63 C64 C65 N12 0.2(7) . . . . ?
C67 C64 C65 N12 177.8(6) . . . . ?
C63 C64 C65 C68 -179.3(7) . . . . ?
C67 C64 C65 C68 -1.8(12) . . . . ?
