#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:08:12 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268626 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/23/1562300.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_1562300
loop_
_publ_author_name
'Kim, Jong Hyun'
'Ofori, Samuel'
'Parkin, Sean'
'Vekaria, Hemendra'
'Sullivan, Patrick G.'
'Awuah, Samuel G.'
_publ_section_title
;
 Anticancer gold(iii)-bisphosphine complex alters the mitochondrial
 electron transport chain to induce in vivo tumor inhibition.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7467
_journal_page_last               7479
_journal_paper_doi               10.1039/d1sc01418h
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C42 H32 Au Cl N O P2, Cl'
_chemical_formula_sum            'C42 H32 Au Cl2 N O P2'
_chemical_formula_weight         896.49
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-27 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                97.253(2)
_cell_angle_beta                 95.135(2)
_cell_angle_gamma                90.405(2)
_cell_formula_units_Z            4
_cell_length_a                   12.0282(6)
_cell_length_b                   16.7453(8)
_cell_length_c                   20.3891(11)
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.31
_cell_volume                     4056.8(4)
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     1.4041
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44289
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.206
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    3.868
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.939
_refine_diff_density_min         -2.846
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         44289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0529
_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)+(0.1053P)²+1.2546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34535
_reflns_number_total             44289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01418h2.cif
_cod_data_source_block           m19216
_cod_depositor_comments
'Adding full bibliography for 1562299--1562302.cif.'
_cod_database_code               1562300
_shelx_shelxl_version_number     2018/3
_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   0.613
_shelx_estimated_absorpt_t_max   0.773
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
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
Cl1 Cl 0.8193(2) 0.71308(16) 0.08864(13) 0.0372(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5478(2) 0.21488(18) 0.07065(17) 0.0504(8) Uani 1 1 d . . . . .
Au1A Au 0.28764(2) 0.65094(2) 0.32913(2) 0.01167(9) Uani 1 1 d . . . . .
Cl1A Cl 0.44058(17) 0.61912(13) 0.39996(11) 0.0184(5) Uani 1 1 d . . . . .
P1A P 0.13637(18) 0.67995(13) 0.26038(12) 0.0146(5) Uani 1 1 d . . . . .
P2A P 0.39454(17) 0.66509(13) 0.24069(11) 0.0134(5) Uani 1 1 d . . . . .
O1A O 0.2818(5) 0.7960(3) 0.4047(3) 0.0178(13) Uani 1 1 d . . . . .
N1A N 0.2755(6) 0.8141(4) 0.5726(4) 0.0188(16) Uani 1 1 d . . . . .
C1A C 0.1810(7) 0.6396(5) 0.4024(4) 0.0120(17) Uani 1 1 d . . . . .
C2A C 0.1162(7) 0.5710(5) 0.4005(4) 0.0150(18) Uani 1 1 d . . . . .
H2A H 0.123613 0.526661 0.367279 0.018 Uiso 1 1 calc R U . . .
C3A C 0.0392(7) 0.5671(5) 0.4479(5) 0.0193(19) Uani 1 1 d . . . . .
H3A H -0.007359 0.520617 0.445645 0.023 Uiso 1 1 calc R U . . .
C4A C 0.0303(7) 0.6298(5) 0.4974(4) 0.0183(19) Uani 1 1 d . . . . .
H4A H -0.021909 0.626274 0.529214 0.022 Uiso 1 1 calc R U . . .
C5A C 0.0977(7) 0.6985(5) 0.5010(4) 0.0165(18) Uani 1 1 d . . . . .
H5A H 0.092014 0.741881 0.535297 0.020 Uiso 1 1 calc R U . . .
C6A C 0.1747(6) 0.7027(5) 0.4530(4) 0.0129(17) Uani 1 1 d . . . . .
C7A C 0.2379(6) 0.7794(5) 0.4534(4) 0.0156(18) Uani 1 1 d . . . . .
C8A C 0.2492(7) 0.8414(5) 0.5146(4) 0.0153(18) Uani 1 1 d . . . . .
C9A C 0.2376(7) 0.9221(5) 0.5069(5) 0.0191(19) Uani 1 1 d . . . . .
H9A H 0.218513 0.938353 0.464393 0.023 Uiso 1 1 calc R U . . .
C10A C 0.2548(7) 0.9782(5) 0.5630(5) 0.021(2) Uani 1 1 d . . . . .
H10A H 0.246410 1.034076 0.560172 0.025 Uiso 1 1 calc R U . . .
C11A C 0.2843(7) 0.9509(5) 0.6231(5) 0.022(2) Uani 1 1 d . . . . .
H11A H 0.299059 0.988031 0.662211 0.026 Uiso 1 1 calc R U . . .
C12A C 0.2922(7) 0.8692(5) 0.6258(5) 0.020(2) Uani 1 1 d . . . . .
H12A H 0.310588 0.851339 0.667748 0.024 Uiso 1 1 calc R U . . .
C13A C 0.1889(7) 0.7103(5) 0.1868(4) 0.0139(17) Uani 1 1 d . . . . .
C14A C 0.1161(7) 0.7356(5) 0.1361(5) 0.023(2) Uani 1 1 d . . . . .
H14A H 0.037595 0.733439 0.138353 0.027 Uiso 1 1 calc R U . . .
C15A C 0.1601(8) 0.7638(5) 0.0826(4) 0.022(2) Uani 1 1 d . . . . .
H15A H 0.110939 0.781858 0.048636 0.026 Uiso 1 1 calc R U . . .
C16A C 0.2727(8) 0.7662(5) 0.0777(5) 0.023(2) Uani 1 1 d . . . . .
H16A H 0.300907 0.786435 0.040924 0.028 Uiso 1 1 calc R U . . .
C17A C 0.3457(7) 0.7392(5) 0.1263(4) 0.0188(19) Uani 1 1 d . . . . .
H17A H 0.423763 0.740297 0.122413 0.023 Uiso 1 1 calc R U . . .
C18A C 0.3046(6) 0.7103(5) 0.1808(4) 0.0134(17) Uani 1 1 d . . . . .
C19A C 0.0661(7) 0.7657(5) 0.2996(4) 0.0172(18) Uani 1 1 d . . . . .
C20A C 0.0978(7) 0.8425(5) 0.2890(5) 0.020(2) Uani 1 1 d . . . . .
H20A H 0.146494 0.849753 0.255958 0.024 Uiso 1 1 calc R U . . .
C21A C 0.0578(7) 0.9082(5) 0.3270(5) 0.022(2) Uani 1 1 d . . . . .
H21A H 0.078860 0.960963 0.319918 0.027 Uiso 1 1 calc R U . . .
C22A C -0.0131(7) 0.8980(5) 0.3757(5) 0.022(2) Uani 1 1 d . . . . .
H22A H -0.038737 0.943475 0.402494 0.027 Uiso 1 1 calc R U . . .
C23A C -0.0461(7) 0.8211(5) 0.3850(5) 0.023(2) Uani 1 1 d . . . . .
H23A H -0.095635 0.813961 0.417589 0.027 Uiso 1 1 calc R U . . .
C24A C -0.0070(6) 0.7545(5) 0.3468(4) 0.0173(18) Uani 1 1 d . . . . .
H24A H -0.030026 0.701813 0.352942 0.021 Uiso 1 1 calc R U . . .
C25A C 0.0434(7) 0.5940(5) 0.2362(4) 0.0182(19) Uani 1 1 d . . . . .
C26A C -0.0682(7) 0.6042(5) 0.2191(5) 0.021(2) Uani 1 1 d . . . . .
H26A H -0.098055 0.656792 0.221965 0.025 Uiso 1 1 calc R U . . .
C27A C -0.1372(8) 0.5373(6) 0.1974(5) 0.031(2) Uani 1 1 d . . . . .
H27A H -0.214487 0.544097 0.185610 0.038 Uiso 1 1 calc R U . . .
C28A C -0.0930(9) 0.4604(6) 0.1931(5) 0.033(3) Uani 1 1 d . . . . .
H28A H -0.139874 0.414388 0.179135 0.040 Uiso 1 1 calc R U . . .
C29A C 0.0199(9) 0.4519(6) 0.2093(5) 0.030(2) Uani 1 1 d . . . . .
H29A H 0.050578 0.399527 0.205094 0.036 Uiso 1 1 calc R U . . .
C30A C 0.0895(7) 0.5180(5) 0.2315(5) 0.023(2) Uani 1 1 d . . . . .
H30A H 0.166802 0.511385 0.243175 0.028 Uiso 1 1 calc R U . . .
C31A C 0.4343(7) 0.5700(5) 0.1994(4) 0.0161(18) Uani 1 1 d . . . . .
C32A C 0.3647(8) 0.5291(6) 0.1466(5) 0.031(2) Uani 1 1 d . . . . .
H32A H 0.297423 0.552762 0.131044 0.038 Uiso 1 1 calc R U . . .
C33A C 0.3945(10) 0.4541(6) 0.1172(6) 0.041(3) Uani 1 1 d . . . . .
H33A H 0.350457 0.427779 0.079521 0.049 Uiso 1 1 calc R U . . .
C34A C 0.4877(9) 0.4181(6) 0.1427(5) 0.033(3) Uani 1 1 d . . . . .
H34A H 0.504990 0.365216 0.124265 0.040 Uiso 1 1 calc R U . . .
C35A C 0.5571(8) 0.4571(5) 0.1946(5) 0.024(2) Uani 1 1 d . . . . .
H35A H 0.623596 0.432394 0.210064 0.029 Uiso 1 1 calc R U . . .
C36A C 0.5292(7) 0.5327(5) 0.2242(5) 0.021(2) Uani 1 1 d . . . . .
H36A H 0.574821 0.558877 0.261270 0.026 Uiso 1 1 calc R U . . .
C37A C 0.5168(7) 0.7289(5) 0.2621(4) 0.0139(17) Uani 1 1 d . . . . .
C38A C 0.6072(7) 0.7225(5) 0.2227(5) 0.021(2) Uani 1 1 d . . . . .
H38A H 0.606048 0.683232 0.184671 0.025 Uiso 1 1 calc R U . . .
C39A C 0.6976(7) 0.7743(5) 0.2402(5) 0.023(2) Uani 1 1 d . . . . .
H39A H 0.759661 0.770579 0.214250 0.028 Uiso 1 1 calc R U . . .
C40A C 0.6984(8) 0.8321(6) 0.2956(5) 0.026(2) Uani 1 1 d . . . . .
H40A H 0.761317 0.867228 0.307311 0.032 Uiso 1 1 calc R U . . .
C41A C 0.6092(8) 0.8390(6) 0.3337(5) 0.028(2) Uani 1 1 d . . . . .
H41A H 0.610299 0.879303 0.371001 0.034 Uiso 1 1 calc R U . . .
C42A C 0.5179(8) 0.7870(5) 0.3176(5) 0.022(2) Uani 1 1 d . . . . .
H42A H 0.456624 0.790960 0.344125 0.026 Uiso 1 1 calc R U . . .
Au1B Au 0.15958(2) 0.15171(2) 0.32950(2) 0.01192(9) Uani 1 1 d . . . . .
Cl1B Cl 0.02552(18) 0.11915(13) 0.39874(11) 0.0180(5) Uani 1 1 d . . . . .
P1B P 0.29153(18) 0.18031(13) 0.26165(11) 0.0130(4) Uani 1 1 d . . . . .
P2B P 0.02737(18) 0.16455(13) 0.23991(11) 0.0139(5) Uani 1 1 d . . . . .
O1B O 0.1893(5) 0.2962(3) 0.4047(3) 0.0155(12) Uani 1 1 d . . . . .
N1B N 0.2492(6) 0.3166(4) 0.5727(4) 0.0187(16) Uani 1 1 d . . . . .
C1B C 0.2859(7) 0.1402(5) 0.4036(4) 0.0153(18) Uani 1 1 d . . . . .
C2B C 0.3508(7) 0.0716(5) 0.4025(4) 0.0156(18) Uani 1 1 d . . . . .
H2B H 0.333166 0.027024 0.369390 0.019 Uiso 1 1 calc R U . . .
C3B C 0.4408(7) 0.0679(5) 0.4491(4) 0.0174(19) Uani 1 1 d . . . . .
H3B H 0.484787 0.020899 0.447626 0.021 Uiso 1 1 calc R U . . .
C4B C 0.4674(7) 0.1321(5) 0.4979(4) 0.0156(18) Uani 1 1 d . . . . .
H4B H 0.531018 0.129854 0.528787 0.019 Uiso 1 1 calc R U . . .
C5B C 0.4011(6) 0.1994(5) 0.5017(4) 0.0157(18) Uani 1 1 d . . . . .
H5B H 0.417360 0.242411 0.536443 0.019 Uiso 1 1 calc R U . . .
C6B C 0.3100(6) 0.2045(5) 0.4544(4) 0.0122(17) Uani 1 1 d . . . . .
C7B C 0.2481(6) 0.2807(5) 0.4534(4) 0.0143(17) Uani 1 1 d . . . . .
C8B C 0.2575(7) 0.3426(5) 0.5146(4) 0.0151(18) Uani 1 1 d . . . . .
C9B C 0.2657(7) 0.4239(5) 0.5058(4) 0.0170(18) Uani 1 1 d . . . . .
H9B H 0.270866 0.439764 0.463022 0.020 Uiso 1 1 calc R U . . .
C10B C 0.2661(7) 0.4809(5) 0.5622(5) 0.021(2) Uani 1 1 d . . . . .
H10B H 0.273218 0.536822 0.559002 0.025 Uiso 1 1 calc R U . . .
C11B C 0.2559(7) 0.4540(6) 0.6226(5) 0.024(2) Uani 1 1 d . . . . .
H11B H 0.253645 0.491334 0.661541 0.028 Uiso 1 1 calc R U . . .
C12B C 0.2491(7) 0.3723(6) 0.6260(5) 0.024(2) Uani 1 1 d . . . . .
H12B H 0.244010 0.354755 0.668172 0.028 Uiso 1 1 calc R U . . .
C13B C 0.2181(7) 0.2066(5) 0.1859(4) 0.0165(18) Uani 1 1 d . . . . .
C14B C 0.2809(8) 0.2294(5) 0.1366(5) 0.023(2) Uani 1 1 d . . . . .
H14B H 0.360177 0.230446 0.142345 0.028 Uiso 1 1 calc R U . . .
C15B C 0.2247(8) 0.2507(6) 0.0789(5) 0.029(2) Uani 1 1 d . . . . .
H15B H 0.265639 0.266205 0.044705 0.035 Uiso 1 1 calc R U . . .
C16B C 0.1086(8) 0.2493(6) 0.0712(5) 0.028(2) Uani 1 1 d . . . . .
H16B H 0.071110 0.263642 0.031448 0.033 Uiso 1 1 calc R U . . .
C17B C 0.0469(8) 0.2275(6) 0.1201(5) 0.023(2) Uani 1 1 d . . . . .
H17B H -0.032366 0.228507 0.114890 0.028 Uiso 1 1 calc R U . . .
C18B C 0.1023(7) 0.2039(5) 0.1771(4) 0.0175(18) Uani 1 1 d . . . . .
C19B C 0.3743(7) 0.2663(5) 0.2996(4) 0.0165(18) Uani 1 1 d . . . . .
C20B C 0.3387(7) 0.3435(5) 0.2890(5) 0.022(2) Uani 1 1 d . . . . .
H20B H 0.279338 0.349745 0.256172 0.026 Uiso 1 1 calc R U . . .
C21B C 0.3896(8) 0.4102(5) 0.3261(5) 0.024(2) Uani 1 1 d . . . . .
H21B H 0.366258 0.462403 0.318019 0.029 Uiso 1 1 calc R U . . .
C22B C 0.4753(7) 0.4018(5) 0.3755(5) 0.024(2) Uani 1 1 d . . . . .
H22B H 0.509115 0.447897 0.401908 0.029 Uiso 1 1 calc R U . . .
C23B C 0.5103(7) 0.3254(5) 0.3855(5) 0.022(2) Uani 1 1 d . . . . .
H23B H 0.569388 0.319382 0.418590 0.027 Uiso 1 1 calc R U . . .
C24B C 0.4607(7) 0.2574(5) 0.3480(4) 0.0162(18) Uani 1 1 d . . . . .
H24B H 0.485554 0.205281 0.355317 0.019 Uiso 1 1 calc R U . . .
C25B C 0.3797(7) 0.0966(5) 0.2386(4) 0.0152(17) Uani 1 1 d . . . . .
C26B C 0.4854(7) 0.1090(6) 0.2196(5) 0.023(2) Uani 1 1 d . . . . .
H26B H 0.515673 0.162092 0.222750 0.027 Uiso 1 1 calc R U . . .
C27B C 0.5471(8) 0.0433(6) 0.1960(5) 0.032(2) Uani 1 1 d . . . . .
H27B H 0.619232 0.051355 0.182092 0.039 Uiso 1 1 calc R U . . .
C28B C 0.5026(9) -0.0343(6) 0.1927(5) 0.035(3) Uani 1 1 d . . . . .
H28B H 0.545441 -0.079025 0.177001 0.042 Uiso 1 1 calc R U . . .
C29B C 0.3980(9) -0.0472(6) 0.2117(5) 0.031(2) Uani 1 1 d . . . . .
H29B H 0.368320 -0.100379 0.209266 0.037 Uiso 1 1 calc R U . . .
C30B C 0.3361(8) 0.0188(5) 0.2346(5) 0.024(2) Uani 1 1 d . . . . .
H30B H 0.263343 0.010613 0.247578 0.029 Uiso 1 1 calc R U . . .
C31B C -0.0261(7) 0.0672(5) 0.2038(4) 0.0169(18) Uani 1 1 d . . . . .
C32B C 0.0328(8) 0.0207(6) 0.1581(5) 0.030(2) Uani 1 1 d . . . . .
H32B H 0.097975 0.042024 0.142984 0.036 Uiso 1 1 calc R U . . .
C33B C -0.0040(11) -0.0569(6) 0.1346(6) 0.045(3) Uani 1 1 d . . . . .
H33B H 0.038078 -0.089530 0.104627 0.054 Uiso 1 1 calc R U . . .
C34B C -0.1006(9) -0.0875(6) 0.1539(6) 0.039(3) Uani 1 1 d . . . . .
H34B H -0.126838 -0.140017 0.135754 0.047 Uiso 1 1 calc R U . . .
C35B C -0.1587(9) -0.0417(6) 0.1994(6) 0.038(3) Uani 1 1 d . . . . .
H35B H -0.224752 -0.063082 0.213433 0.046 Uiso 1 1 calc R U . . .
C36B C -0.1217(8) 0.0353(6) 0.2251(5) 0.025(2) Uani 1 1 d . . . . .
H36B H -0.161593 0.066317 0.257200 0.030 Uiso 1 1 calc R U . . .
C37B C -0.0893(7) 0.2281(5) 0.2590(4) 0.0174(19) Uani 1 1 d . . . . .
C38B C -0.1873(7) 0.2232(5) 0.2185(5) 0.021(2) Uani 1 1 d . . . . .
H38B H -0.195314 0.184755 0.179918 0.026 Uiso 1 1 calc R U . . .
C39B C -0.2747(7) 0.2740(6) 0.2335(5) 0.026(2) Uani 1 1 d . . . . .
H39B H -0.341564 0.271524 0.204774 0.031 Uiso 1 1 calc R U . . .
C40B C -0.2634(8) 0.3276(6) 0.2901(5) 0.029(2) Uani 1 1 d . . . . .
H40B H -0.324174 0.360973 0.301086 0.035 Uiso 1 1 calc R U . . .
C41B C -0.1646(8) 0.3345(6) 0.3321(5) 0.028(2) Uani 1 1 d . . . . .
H41B H -0.157490 0.372392 0.371111 0.034 Uiso 1 1 calc R U . . .
C42B C -0.0770(8) 0.2844(6) 0.3154(5) 0.026(2) Uani 1 1 d . . . . .
H42B H -0.008364 0.288684 0.342668 0.031 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'
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'
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'
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
C1A Au1A P1A 88.7(2) . . ?
C1A Au1A P2A 175.3(2) . . ?
P1A Au1A P2A 86.55(8) . . ?
C1A Au1A Cl1A 90.5(2) . . ?
P1A Au1A Cl1A 178.91(8) . . ?
P2A Au1A Cl1A 94.15(8) . . ?
C19A P1A C13A 106.8(4) . . ?
C19A P1A C25A 112.2(4) . . ?
C13A P1A C25A 108.8(4) . . ?
C19A P1A Au1A 109.3(3) . . ?
C13A P1A Au1A 107.2(3) . . ?
C25A P1A Au1A 112.2(3) . . ?
C31A P2A C37A 109.1(4) . . ?
C31A P2A C18A 106.3(4) . . ?
C37A P2A C18A 107.7(4) . . ?
C31A P2A Au1A 112.5(3) . . ?
C37A P2A Au1A 114.7(3) . . ?
C18A P2A Au1A 106.0(3) . . ?
C12A N1A C8A 116.6(7) . . ?
C2A C1A C6A 120.2(8) . . ?
C2A C1A Au1A 120.7(6) . . ?
C6A C1A Au1A 119.1(6) . . ?
C1A C2A C3A 119.6(8) . . ?
C1A C2A H2A 120.2 . . ?
C3A C2A H2A 120.2 . . ?
C4A C3A C2A 120.7(8) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C3A C4A C5A 120.2(8) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
C4A C5A C6A 119.1(8) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
C1A C6A C5A 120.1(8) . . ?
C1A C6A C7A 121.1(7) . . ?
C5A C6A C7A 118.4(8) . . ?
O1A C7A C6A 122.1(8) . . ?
O1A C7A C8A 117.1(7) . . ?
C6A C7A C8A 120.8(7) . . ?
N1A C8A C9A 124.3(8) . . ?
N1A C8A C7A 116.8(7) . . ?
C9A C8A C7A 118.8(8) . . ?
C10A C9A C8A 118.0(9) . . ?
C10A C9A H9A 121.0 . . ?
C8A C9A H9A 121.0 . . ?
C11A C10A C9A 118.3(8) . . ?
C11A C10A H10A 120.9 . . ?
C9A C10A H10A 120.9 . . ?
C10A C11A C12A 119.4(8) . . ?
C10A C11A H11A 120.3 . . ?
C12A C11A H11A 120.3 . . ?
N1A C12A C11A 123.4(9) . . ?
N1A C12A H12A 118.3 . . ?
C11A C12A H12A 118.3 . . ?
C14A C13A C18A 119.4(8) . . ?
C14A C13A P1A 120.9(6) . . ?
C18A C13A P1A 119.6(6) . . ?
C15A C14A C13A 119.2(8) . . ?
C15A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C16A C15A C14A 121.4(8) . . ?
C16A C15A H15A 119.3 . . ?
C14A C15A H15A 119.3 . . ?
C15A C16A C17A 120.3(8) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A C18A 120.1(8) . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C13A 119.6(8) . . ?
C17A C18A P2A 121.7(6) . . ?
C13A C18A P2A 118.6(7) . . ?
C20A C19A C24A 120.7(8) . . ?
C20A C19A P1A 119.2(6) . . ?
C24A C19A P1A 119.5(6) . . ?
C21A C20A C19A 119.2(8) . . ?
C21A C20A H20A 120.4 . . ?
C19A C20A H20A 120.4 . . ?
C20A C21A C22A 120.7(8) . . ?
C20A C21A H21A 119.7 . . ?
C22A C21A H21A 119.7 . . ?
C23A C22A C21A 119.6(8) . . ?
C23A C22A H22A 120.2 . . ?
C21A C22A H22A 120.2 . . ?
C22A C23A C24A 120.3(9) . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A C19A 119.4(8) . . ?
C23A C24A H24A 120.3 . . ?
C19A C24A H24A 120.3 . . ?
C26A C25A C30A 121.3(8) . . ?
C26A C25A P1A 120.7(7) . . ?
C30A C25A P1A 117.9(7) . . ?
C25A C26A C27A 119.7(9) . . ?
C25A C26A H26A 120.1 . . ?
C27A C26A H26A 120.1 . . ?
C26A C27A C28A 119.9(9) . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 119.2(9) . . ?
C29A C28A H28A 120.4 . . ?
C27A C28A H28A 120.4 . . ?
C28A C29A C30A 121.5(9) . . ?
C28A C29A H29A 119.3 . . ?
C30A C29A H29A 119.3 . . ?
C25A C30A C29A 118.4(9) . . ?
C25A C30A H30A 120.8 . . ?
C29A C30A H30A 120.8 . . ?
C36A C31A C32A 119.5(8) . . ?
C36A C31A P2A 119.5(7) . . ?
C32A C31A P2A 120.6(6) . . ?
C33A C32A C31A 119.8(9) . . ?
C33A C32A H32A 120.1 . . ?
C31A C32A H32A 120.1 . . ?
C34A C33A C32A 119.6(10) . . ?
C34A C33A H33A 120.2 . . ?
C32A C33A H33A 120.2 . . ?
C33A C34A C35A 121.4(9) . . ?
C33A C34A H34A 119.3 . . ?
C35A C34A H34A 119.3 . . ?
C34A C35A C36A 119.6(9) . . ?
C34A C35A H35A 120.2 . . ?
C36A C35A H35A 120.2 . . ?
C35A C36A C31A 119.8(9) . . ?
C35A C36A H36A 120.1 . . ?
C31A C36A H36A 120.1 . . ?
C42A C37A C38A 120.7(8) . . ?
C42A C37A P2A 118.2(6) . . ?
C38A C37A P2A 121.1(7) . . ?
C39A C38A C37A 118.8(9) . . ?
C39A C38A H38A 120.6 . . ?
C37A C38A H38A 120.6 . . ?
C38A C39A C40A 120.3(9) . . ?
C38A C39A H39A 119.9 . . ?
C40A C39A H39A 119.9 . . ?
C41A C40A C39A 120.9(9) . . ?
C41A C40A H40A 119.5 . . ?
C39A C40A H40A 119.5 . . ?
C40A C41A C42A 119.9(10) . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C41A C42A C37A 119.4(9) . . ?
C41A C42A H42A 120.3 . . ?
C37A C42A H42A 120.3 . . ?
C1B Au1B P1B 89.1(2) . . ?
C1B Au1B Cl1B 90.5(2) . . ?
P1B Au1B Cl1B 178.63(7) . . ?
C1B Au1B P2B 175.5(2) . . ?
P1B Au1B P2B 86.57(8) . . ?
Cl1B Au1B P2B 93.79(8) . . ?
C19B P1B C25B 110.5(4) . . ?
C19B P1B C13B 107.9(4) . . ?
C25B P1B C13B 107.4(4) . . ?
C19B P1B Au1B 109.9(3) . . ?
C25B P1B Au1B 113.7(3) . . ?
C13B P1B Au1B 107.2(3) . . ?
C31B P2B C37B 108.4(4) . . ?
C31B P2B C18B 106.3(4) . . ?
C37B P2B C18B 109.8(4) . . ?
C31B P2B Au1B 110.0(3) . . ?
C37B P2B Au1B 115.5(3) . . ?
C18B P2B Au1B 106.4(3) . . ?
C8B N1B C12B 117.2(8) . . ?
C2B C1B C6B 119.2(8) . . ?
C2B C1B Au1B 121.4(6) . . ?
C6B C1B Au1B 119.3(6) . . ?
C3B C2B C1B 120.5(8) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C2B C3B C4B 120.6(8) . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B C5B 119.9(8) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C4B C5B C6B 120.3(8) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C5B C6B C1B 119.5(7) . . ?
C5B C6B C7B 120.1(8) . . ?
C1B C6B C7B 120.1(7) . . ?
O1B C7B C6B 122.7(8) . . ?
O1B C7B C8B 117.9(7) . . ?
C6B C7B C8B 119.4(7) . . ?
N1B C8B C9B 124.1(8) . . ?
N1B C8B C7B 117.6(7) . . ?
C9B C8B C7B 118.1(8) . . ?
C8B C9B C10B 117.6(8) . . ?
C8B C9B H9B 121.2 . . ?
C10B C9B H9B 121.2 . . ?
C11B C10B C9B 118.3(8) . . ?
C11B C10B H10B 120.9 . . ?
C9B C10B H10B 120.9 . . ?
C10B C11B C12B 119.6(9) . . ?
C10B C11B H11B 120.2 . . ?
C12B C11B H11B 120.2 . . ?
N1B C12B C11B 123.1(9) . . ?
N1B C12B H12B 118.4 . . ?
C11B C12B H12B 118.4 . . ?
C18B C13B C14B 120.8(8) . . ?
C18B C13B P1B 120.7(7) . . ?
C14B C13B P1B 118.5(6) . . ?
C15B C14B C13B 118.5(8) . . ?
C15B C14B H14B 120.7 . . ?
C13B C14B H14B 120.7 . . ?
C14B C15B C16B 120.2(9) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C17B C16B C15B 121.2(9) . . ?
C17B C16B H16B 119.4 . . ?
C15B C16B H16B 119.4 . . ?
C16B C17B C18B 119.0(9) . . ?
C16B C17B H17B 120.5 . . ?
C18B C17B H17B 120.5 . . ?
C13B C18B C17B 120.2(8) . . ?
C13B C18B P2B 118.1(7) . . ?
C17B C18B P2B 121.7(7) . . ?
C24B C19B C20B 119.8(8) . . ?
C24B C19B P1B 120.0(6) . . ?
C20B C19B P1B 119.1(7) . . ?
C21B C20B C19B 120.0(9) . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C21B C22B 120.6(8) . . ?
C20B C21B H21B 119.7 . . ?
C22B C21B H21B 119.7 . . ?
C23B C22B C21B 119.1(9) . . ?
C23B C22B H22B 120.5 . . ?
C21B C22B H22B 120.5 . . ?
C22B C23B C24B 121.1(9) . . ?
C22B C23B H23B 119.4 . . ?
C24B C23B H23B 119.4 . . ?
C23B C24B C19B 119.4(8) . . ?
C23B C24B H24B 120.3 . . ?
C19B C24B H24B 120.3 . . ?
C26B C25B C30B 120.1(8) . . ?
C26B C25B P1B 120.9(7) . . ?
C30B C25B P1B 118.7(7) . . ?
C25B C26B C27B 119.5(9) . . ?
C25B C26B H26B 120.2 . . ?
C27B C26B H26B 120.2 . . ?
C26B C27B C28B 119.7(9) . . ?
C26B C27B H27B 120.1 . . ?
C28B C27B H27B 120.1 . . ?
C29B C28B C27B 121.1(9) . . ?
C29B C28B H28B 119.4 . . ?
C27B C28B H28B 119.4 . . ?
C28B C29B C30B 118.9(9) . . ?
C28B C29B H29B 120.5 . . ?
C30B C29B H29B 120.5 . . ?
C25B C30B C29B 120.6(9) . . ?
C25B C30B H30B 119.7 . . ?
C29B C30B H30B 119.7 . . ?
C32B C31B C36B 119.6(8) . . ?
C32B C31B P2B 119.7(7) . . ?
C36B C31B P2B 120.5(7) . . ?
C33B C32B C31B 119.4(9) . . ?
C33B C32B H32B 120.3 . . ?
C31B C32B H32B 120.3 . . ?
C34B C33B C32B 121.0(11) . . ?
C34B C33B H33B 119.5 . . ?
C32B C33B H33B 119.5 . . ?
C35B C34B C33B 119.6(10) . . ?
C35B C34B H34B 120.2 . . ?
C33B C34B H34B 120.2 . . ?
C34B C35B C36B 120.4(10) . . ?
C34B C35B H35B 119.8 . . ?
C36B C35B H35B 119.8 . . ?
C35B C36B C31B 119.9(10) . . ?
C35B C36B H36B 120.0 . . ?
C31B C36B H36B 120.0 . . ?
C38B C37B C42B 120.0(8) . . ?
C38B C37B P2B 121.7(7) . . ?
C42B C37B P2B 118.3(7) . . ?
C37B C38B C39B 120.6(9) . . ?
C37B C38B H38B 119.7 . . ?
C39B C38B H38B 119.7 . . ?
C40B C39B C38B 119.2(9) . . ?
C40B C39B H39B 120.4 . . ?
C38B C39B H39B 120.4 . . ?
C39B C40B C41B 121.6(9) . . ?
C39B C40B H40B 119.2 . . ?
C41B C40B H40B 119.2 . . ?
C42B C41B C40B 118.2(9) . . ?
C42B C41B H41B 120.9 . . ?
C40B C41B H41B 120.9 . . ?
C37B C42B C41B 120.3(9) . . ?
C37B C42B H42B 119.9 . . ?
C41B C42B H42B 119.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1A C1A 2.079(8) . ?
Au1A P1A 2.289(2) . ?
Au1A P2A 2.341(2) . ?
Au1A Cl1A 2.342(2) . ?
P1A C19A 1.806(9) . ?
P1A C13A 1.806(9) . ?
P1A C25A 1.807(8) . ?
P2A C31A 1.793(9) . ?
P2A C37A 1.800(8) . ?
P2A C18A 1.800(8) . ?
O1A C7A 1.228(10) . ?
N1A C12A 1.331(11) . ?
N1A C8A 1.334(11) . ?
C1A C2A 1.377(11) . ?
C1A C6A 1.388(11) . ?
C2A C3A 1.405(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.372(12) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.393(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.414(11) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.487(11) . ?
C7A C8A 1.513(12) . ?
C8A C9A 1.386(11) . ?
C9A C10A 1.386(12) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.378(12) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.380(12) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.404(11) . ?
C13A C18A 1.409(10) . ?
C14A C15A 1.386(12) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.368(12) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.385(12) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.395(12) . ?
C17A H17A 0.9500 . ?
C19A C20A 1.387(11) . ?
C19A C24A 1.389(11) . ?
C20A C21A 1.379(12) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.390(12) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.384(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.386(12) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.374(11) . ?
C25A C30A 1.387(12) . ?
C26A C27A 1.392(12) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.392(14) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.381(14) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.387(12) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C36A 1.391(11) . ?
C31A C32A 1.406(12) . ?
C32A C33A 1.385(12) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.370(14) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.380(14) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.388(12) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C42A 1.396(12) . ?
C37A C38A 1.406(11) . ?
C38A C39A 1.379(12) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.390(14) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.377(13) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.386(12) . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
Au1B C1B 2.072(8) . ?
Au1B P1B 2.283(2) . ?
Au1B Cl1B 2.341(2) . ?
Au1B P2B 2.344(2) . ?
P1B C19B 1.796(9) . ?
P1B C25B 1.804(8) . ?
P1B C13B 1.814(9) . ?
P2B C31B 1.792(9) . ?
P2B C37B 1.808(8) . ?
P2B C18B 1.816(9) . ?
O1B C7B 1.223(10) . ?
N1B C8B 1.324(11) . ?
N1B C12B 1.339(11) . ?
C1B C2B 1.392(11) . ?
C1B C6B 1.406(12) . ?
C2B C3B 1.383(11) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.384(12) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.384(11) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.404(11) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.484(10) . ?
C7B C8B 1.514(12) . ?
C8B C9B 1.399(11) . ?
C9B C10B 1.399(12) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.378(12) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.380(13) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C18B 1.388(11) . ?
C13B C14B 1.400(12) . ?
C14B C15B 1.390(12) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.391(13) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.378(12) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.391(12) . ?
C17B H17B 0.9500 . ?
C19B C24B 1.389(12) . ?
C19B C20B 1.401(11) . ?
C20B C21B 1.373(12) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.397(13) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.383(12) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.388(12) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.383(12) . ?
C25B C30B 1.392(12) . ?
C26B C27B 1.391(12) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.394(14) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.374(14) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.392(13) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.386(12) . ?
C31B C36B 1.391(12) . ?
C32B C33B 1.382(13) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.375(16) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.373(16) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.384(13) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.372(12) . ?
C37B C42B 1.387(12) . ?
C38B C39B 1.388(12) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.363(14) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.396(14) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.392(12) . ?
C41B H41B 0.9500 . ?
C42B H42B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 3.5(12) . . . . ?
Au1A C1A C2A C3A -175.5(6) . . . . ?
C1A C2A C3A C4A -2.1(12) . . . . ?
C2A C3A C4A C5A 0.3(13) . . . . ?
C3A C4A C5A C6A 0.2(12) . . . . ?
C2A C1A C6A C5A -3.0(12) . . . . ?
Au1A C1A C6A C5A 176.0(6) . . . . ?
C2A C1A C6A C7A -175.6(7) . . . . ?
Au1A C1A C6A C7A 3.4(11) . . . . ?
C4A C5A C6A C1A 1.2(12) . . . . ?
C4A C5A C6A C7A 173.9(7) . . . . ?
C1A C6A C7A O1A 13.0(12) . . . . ?
C5A C6A C7A O1A -159.8(8) . . . . ?
C1A C6A C7A C8A -167.9(8) . . . . ?
C5A C6A C7A C8A 19.4(11) . . . . ?
C12A N1A C8A C9A -0.5(12) . . . . ?
C12A N1A C8A C7A 175.9(7) . . . . ?
O1A C7A C8A N1A -135.3(8) . . . . ?
C6A C7A C8A N1A 45.5(11) . . . . ?
O1A C7A C8A C9A 41.4(11) . . . . ?
C6A C7A C8A C9A -137.8(8) . . . . ?
N1A C8A C9A C10A 0.1(13) . . . . ?
C7A C8A C9A C10A -176.2(7) . . . . ?
C8A C9A C10A C11A 1.2(12) . . . . ?
C9A C10A C11A C12A -2.1(13) . . . . ?
C8A N1A C12A C11A -0.4(13) . . . . ?
C10A C11A C12A N1A 1.8(14) . . . . ?
C19A P1A C13A C14A -60.1(8) . . . . ?
C25A P1A C13A C14A 61.3(8) . . . . ?
Au1A P1A C13A C14A -177.1(6) . . . . ?
C19A P1A C13A C18A 118.6(7) . . . . ?
C25A P1A C13A C18A -120.0(7) . . . . ?
Au1A P1A C13A C18A 1.5(7) . . . . ?
C18A C13A C14A C15A -3.2(13) . . . . ?
P1A C13A C14A C15A 175.5(7) . . . . ?
C13A C14A C15A C16A 1.1(14) . . . . ?
C14A C15A C16A C17A 0.9(15) . . . . ?
C15A C16A C17A C18A -0.8(14) . . . . ?
C16A C17A C18A C13A -1.3(13) . . . . ?
C16A C17A C18A P2A 173.5(7) . . . . ?
C14A C13A C18A C17A 3.2(13) . . . . ?
P1A C13A C18A C17A -175.5(6) . . . . ?
C14A C13A C18A P2A -171.7(7) . . . . ?
P1A C13A C18A P2A 9.6(10) . . . . ?
C31A P2A C18A C17A -70.4(8) . . . . ?
C37A P2A C18A C17A 46.5(8) . . . . ?
Au1A P2A C18A C17A 169.8(6) . . . . ?
C31A P2A C18A C13A 104.5(7) . . . . ?
C37A P2A C18A C13A -138.6(7) . . . . ?
Au1A P2A C18A C13A -15.4(7) . . . . ?
C13A P1A C19A C20A -25.9(8) . . . . ?
C25A P1A C19A C20A -145.0(7) . . . . ?
Au1A P1A C19A C20A 89.8(7) . . . . ?
C13A P1A C19A C24A 163.2(7) . . . . ?
C25A P1A C19A C24A 44.1(8) . . . . ?
Au1A P1A C19A C24A -81.1(7) . . . . ?
C24A C19A C20A C21A 1.4(13) . . . . ?
P1A C19A C20A C21A -169.4(7) . . . . ?
C19A C20A C21A C22A 0.3(13) . . . . ?
C20A C21A C22A C23A -1.6(13) . . . . ?
C21A C22A C23A C24A 1.2(13) . . . . ?
C22A C23A C24A C19A 0.4(13) . . . . ?
C20A C19A C24A C23A -1.8(13) . . . . ?
P1A C19A C24A C23A 169.0(7) . . . . ?
C19A P1A C25A C26A 30.0(9) . . . . ?
C13A P1A C25A C26A -88.0(8) . . . . ?
Au1A P1A C25A C26A 153.6(7) . . . . ?
C19A P1A C25A C30A -154.0(7) . . . . ?
C13A P1A C25A C30A 88.0(8) . . . . ?
Au1A P1A C25A C30A -30.5(8) . . . . ?
C30A C25A C26A C27A 1.0(15) . . . . ?
P1A C25A C26A C27A 176.8(7) . . . . ?
C25A C26A C27A C28A -0.2(15) . . . . ?
C26A C27A C28A C29A -1.2(16) . . . . ?
C27A C28A C29A C30A 1.8(16) . . . . ?
C26A C25A C30A C29A -0.4(14) . . . . ?
P1A C25A C30A C29A -176.3(7) . . . . ?
C28A C29A C30A C25A -1.0(15) . . . . ?
C37A P2A C31A C36A 43.7(8) . . . . ?
C18A P2A C31A C36A 159.6(7) . . . . ?
Au1A P2A C31A C36A -84.9(7) . . . . ?
C37A P2A C31A C32A -142.9(8) . . . . ?
C18A P2A C31A C32A -26.9(9) . . . . ?
Au1A P2A C31A C32A 88.6(8) . . . . ?
C36A C31A C32A C33A -3.7(15) . . . . ?
P2A C31A C32A C33A -177.2(9) . . . . ?
C31A C32A C33A C34A 4.3(17) . . . . ?
C32A C33A C34A C35A -4.2(17) . . . . ?
C33A C34A C35A C36A 3.5(15) . . . . ?
C34A C35A C36A C31A -2.8(14) . . . . ?
C32A C31A C36A C35A 3.0(13) . . . . ?
P2A C31A C36A C35A 176.5(7) . . . . ?
C31A P2A C37A C42A -151.3(7) . . . . ?
C18A P2A C37A C42A 93.7(7) . . . . ?
Au1A P2A C37A C42A -24.0(8) . . . . ?
C31A P2A C37A C38A 31.0(8) . . . . ?
C18A P2A C37A C38A -84.0(7) . . . . ?
Au1A P2A C37A C38A 158.3(6) . . . . ?
C42A C37A C38A C39A 0.5(13) . . . . ?
P2A C37A C38A C39A 178.2(6) . . . . ?
C37A C38A C39A C40A -0.4(13) . . . . ?
C38A C39A C40A C41A -0.4(14) . . . . ?
C39A C40A C41A C42A 1.1(15) . . . . ?
C40A C41A C42A C37A -1.0(14) . . . . ?
C38A C37A C42A C41A 0.2(13) . . . . ?
P2A C37A C42A C41A -177.6(7) . . . . ?
C6B C1B C2B C3B -2.6(13) . . . . ?
Au1B C1B C2B C3B 174.4(6) . . . . ?
C1B C2B C3B C4B 0.4(13) . . . . ?
C2B C3B C4B C5B 2.4(13) . . . . ?
C3B C4B C5B C6B -2.9(12) . . . . ?
C4B C5B C6B C1B 0.7(12) . . . . ?
C4B C5B C6B C7B -172.2(7) . . . . ?
C2B C1B C6B C5B 2.0(12) . . . . ?
Au1B C1B C6B C5B -175.1(6) . . . . ?
C2B C1B C6B C7B 175.0(7) . . . . ?
Au1B C1B C6B C7B -2.1(11) . . . . ?
C5B C6B C7B O1B 160.2(8) . . . . ?
C1B C6B C7B O1B -12.7(12) . . . . ?
C5B C6B C7B C8B -19.5(11) . . . . ?
C1B C6B C7B C8B 167.6(7) . . . . ?
C12B N1B C8B C9B -0.2(12) . . . . ?
C12B N1B C8B C7B -175.0(7) . . . . ?
O1B C7B C8B N1B 135.0(8) . . . . ?
C6B C7B C8B N1B -45.3(10) . . . . ?
O1B C7B C8B C9B -40.2(11) . . . . ?
C6B C7B C8B C9B 139.5(8) . . . . ?
N1B C8B C9B C10B 0.6(13) . . . . ?
C7B C8B C9B C10B 175.4(7) . . . . ?
C8B C9B C10B C11B -1.4(12) . . . . ?
C9B C10B C11B C12B 1.9(13) . . . . ?
C8B N1B C12B C11B 0.7(13) . . . . ?
C10B C11B C12B N1B -1.6(14) . . . . ?
C19B P1B C13B C18B -120.5(8) . . . . ?
C25B P1B C13B C18B 120.4(8) . . . . ?
Au1B P1B C13B C18B -2.1(8) . . . . ?
C19B P1B C13B C14B 59.6(8) . . . . ?
C25B P1B C13B C14B -59.6(8) . . . . ?
Au1B P1B C13B C14B 177.9(6) . . . . ?
C18B C13B C14B C15B 1.0(14) . . . . ?
P1B C13B C14B C15B -179.1(7) . . . . ?
C13B C14B C15B C16B 0.3(15) . . . . ?
C14B C15B C16B C17B 0.4(16) . . . . ?
C15B C16B C17B C18B -2.2(15) . . . . ?
C14B C13B C18B C17B -2.8(14) . . . . ?
P1B C13B C18B C17B 177.3(7) . . . . ?
C14B C13B C18B P2B 174.3(7) . . . . ?
P1B C13B C18B P2B -5.7(10) . . . . ?
C16B C17B C18B C13B 3.3(14) . . . . ?
C16B C17B C18B P2B -173.6(7) . . . . ?
C31B P2B C18B C13B -106.9(8) . . . . ?
C37B P2B C18B C13B 136.1(7) . . . . ?
Au1B P2B C18B C13B 10.4(8) . . . . ?
C31B P2B C18B C17B 70.1(8) . . . . ?
C37B P2B C18B C17B -46.9(9) . . . . ?
Au1B P2B C18B C17B -172.6(7) . . . . ?
C25B P1B C19B C24B -45.8(8) . . . . ?
C13B P1B C19B C24B -163.0(7) . . . . ?
Au1B P1B C19B C24B 80.5(7) . . . . ?
C25B P1B C19B C20B 145.6(7) . . . . ?
C13B P1B C19B C20B 28.5(8) . . . . ?
Au1B P1B C19B C20B -88.1(7) . . . . ?
C24B C19B C20B C21B 0.4(13) . . . . ?
P1B C19B C20B C21B 169.0(7) . . . . ?
C19B C20B C21B C22B -1.4(14) . . . . ?
C20B C21B C22B C23B 1.7(14) . . . . ?
C21B C22B C23B C24B -0.9(13) . . . . ?
C22B C23B C24B C19B 0.0(13) . . . . ?
C20B C19B C24B C23B 0.3(12) . . . . ?
P1B C19B C24B C23B -168.2(6) . . . . ?
C19B P1B C25B C26B -31.8(9) . . . . ?
C13B P1B C25B C26B 85.6(8) . . . . ?
Au1B P1B C25B C26B -156.0(7) . . . . ?
C19B P1B C25B C30B 153.8(7) . . . . ?
C13B P1B C25B C30B -88.8(8) . . . . ?
Au1B P1B C25B C30B 29.6(8) . . . . ?
C30B C25B C26B C27B 0.6(14) . . . . ?
P1B C25B C26B C27B -173.7(7) . . . . ?
C25B C26B C27B C28B -1.1(15) . . . . ?
C26B C27B C28B C29B 0.8(17) . . . . ?
C27B C28B C29B C30B 0.0(17) . . . . ?
C26B C25B C30B C29B 0.2(14) . . . . ?
P1B C25B C30B C29B 174.6(7) . . . . ?
C28B C29B C30B C25B -0.5(15) . . . . ?
C37B P2B C31B C32B 149.9(8) . . . . ?
C18B P2B C31B C32B 31.8(9) . . . . ?
Au1B P2B C31B C32B -83.0(8) . . . . ?
C37B P2B C31B C36B -35.1(8) . . . . ?
C18B P2B C31B C36B -153.2(7) . . . . ?
Au1B P2B C31B C36B 92.0(7) . . . . ?
C36B C31B C32B C33B -0.4(15) . . . . ?
P2B C31B C32B C33B 174.7(8) . . . . ?
C31B C32B C33B C34B 2.6(17) . . . . ?
C32B C33B C34B C35B -3.0(18) . . . . ?
C33B C34B C35B C36B 1.1(17) . . . . ?
C34B C35B C36B C31B 1.1(15) . . . . ?
C32B C31B C36B C35B -1.5(14) . . . . ?
P2B C31B C36B C35B -176.4(7) . . . . ?
C31B P2B C37B C38B -36.7(8) . . . . ?
C18B P2B C37B C38B 79.1(8) . . . . ?
Au1B P2B C37B C38B -160.6(6) . . . . ?
C31B P2B C37B C42B 144.9(7) . . . . ?
C18B P2B C37B C42B -99.3(8) . . . . ?
Au1B P2B C37B C42B 21.1(8) . . . . ?
C42B C37B C38B C39B -0.2(14) . . . . ?
P2B C37B C38B C39B -178.5(7) . . . . ?
C37B C38B C39B C40B -1.8(14) . . . . ?
C38B C39B C40B C41B 2.2(14) . . . . ?
C39B C40B C41B C42B -0.7(14) . . . . ?
C38B C37B C42B C41B 1.8(14) . . . . ?
P2B C37B C42B C41B -179.9(7) . . . . ?
C40B C41B C42B C37B -1.3(14) . . . . ?
