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#$Date: 2025-04-05 06:21:40 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717649.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_7717649
loop_
_publ_author_name
'Landrini, Martina'
'Navarro, Miquel'
'Campos, Jesús'
'Rocchigiani, Luca'
_publ_section_title
;
 Enhanced reactivity of cationic Au(μ-H)₂MCp₂
 complexes (M = Mo and W) enabled by bulky tris-biaryl phosphines.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              898
_journal_page_last               902
_journal_paper_doi               10.1039/d4dt03150d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C71 H87 Au B Cl2 F4 P W'
_chemical_formula_weight         1509.90
_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
;
2024-10-18 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                99.843(3)
_cell_angle_beta                 102.329(2)
_cell_angle_gamma                104.450(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8117(7)
_cell_length_b                   15.9264(10)
_cell_length_c                   17.4931(11)
_cell_measurement_reflns_used    9343
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.35
_cell_volume                     3280.5(3)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            98394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_min         1.813
_diffrn_source                   'IuS 3.0 Microfocus Source'
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.804
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         16278
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0437
_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)+(0.0532P)²+26.0921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12398
_reflns_number_total             16278
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03150d2.cif
_cod_data_source_block           jcm04223a
_cod_depositor_comments
'Adding full bibliography for 7717648--7717652.cif.'
_cod_database_code               7717649
_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.
;
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
Au1 Au 0.47292(2) 0.74555(2) 0.28923(2) 0.02337(6) Uani 1 1 d . . . . .
W1 W 0.62499(2) 0.70023(2) 0.39888(2) 0.02312(7) Uani 1 1 d . . . . .
P1 P 0.34038(11) 0.78196(9) 0.20302(8) 0.0190(3) Uani 1 1 d . . . . .
Cl1 Cl 1.1247(5) 0.5028(3) 0.7206(2) 0.1348(17) Uani 1 1 d . . . . .
C41 C 0.3728(5) 0.8099(4) 0.1117(3) 0.0208(10) Uani 1 1 d . . . . .
C26 C 0.2805(4) 0.9373(4) 0.1955(3) 0.0218(11) Uani 1 1 d . . . . .
H26 H 0.2885 0.9237 0.1424 0.026 Uiso 1 1 calc R U . . .
C46 C 0.4755(5) 0.8667(4) 0.1099(3) 0.0208(10) Uani 1 1 d . . . . .
F1 F 0.8674(6) 0.6393(5) 0.5950(4) 0.0837(19) Uani 1 1 d . . . . .
Cl2 Cl 1.0183(4) 0.4034(6) 0.5599(4) 0.232(4) Uani 1 1 d . . . . .
C42 C 0.2843(5) 0.7777(4) 0.0412(3) 0.0223(11) Uani 1 1 d . . . . .
H42 H 0.2162 0.7385 0.0435 0.027 Uiso 1 1 calc R U . . .
F2 F 0.7251(6) 0.6415(5) 0.6511(4) 0.0831(18) Uani 1 1 d . . . . .
C21 C 0.3024(4) 0.8808(3) 0.2461(3) 0.0186(10) Uani 1 1 d . . . . .
C47 C 0.5777(5) 0.9077(4) 0.1785(3) 0.0235(11) Uani 1 1 d . . . . .
C1 C 0.2032(4) 0.6955(4) 0.1650(3) 0.0215(11) Uani 1 1 d . . . . .
C48 C 0.5796(5) 0.9606(4) 0.2511(4) 0.0289(13) Uani 1 1 d . . . . .
H48 H 0.5112 0.9659 0.2611 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3131(5) 0.8486(4) 0.3868(4) 0.0249(11) Uani 1 1 d . . . . .
C12 C 0.3670(5) 0.5817(4) 0.1089(4) 0.0281(12) Uani 1 1 d . . . . .
H12 H 0.3834 0.6368 0.0932 0.034 Uiso 1 1 calc R U . . .
C25 C 0.2477(5) 1.0123(4) 0.2194(4) 0.0261(12) Uani 1 1 d . . . . .
C43 C 0.2898(5) 0.7996(4) -0.0319(4) 0.0268(12) Uani 1 1 d . . . . .
C7 C 0.2742(5) 0.5559(4) 0.1379(3) 0.0256(12) Uani 1 1 d . . . . .
C22 C 0.2908(5) 0.9000(4) 0.3247(3) 0.0231(11) Uani 1 1 d . . . . .
F4 F 0.7788(5) 0.5191(4) 0.6316(6) 0.105(3) Uani 1 1 d . . . . .
C45 C 0.4815(5) 0.8885(4) 0.0368(4) 0.0308(13) Uani 1 1 d . . . . .
H45 H 0.5499 0.9265 0.0338 0.037 Uiso 1 1 calc R U . . .
C70 C 0.5917(6) 0.5750(4) 0.4504(5) 0.0390(16) Uani 1 1 d . . . . .
H70 H 0.5984 0.5795 0.5062 0.047 Uiso 1 1 calc R U . . .
C6 C 0.1095(5) 0.7254(4) 0.1632(4) 0.0255(12) Uani 1 1 d . . . . .
H6 H 0.1216 0.7876 0.1818 0.031 Uiso 1 1 calc R U . . .
C50 C 0.7823(5) 1.0020(4) 0.2988(4) 0.0270(12) Uani 1 1 d . . . . .
C32 C 0.3826(6) 0.8970(5) 0.4625(4) 0.0352(14) Uani 1 1 d . . . . .
H32 H 0.4172 0.9591 0.4707 0.042 Uiso 1 1 calc R U . . .
C49 C 0.6799(5) 1.0060(4) 0.3092(4) 0.0301(13) Uani 1 1 d . . . . .
H49 H 0.6777 1.0413 0.3581 0.036 Uiso 1 1 calc R U . . .
C44 C 0.3925(6) 0.8573(5) -0.0315(4) 0.0352(14) Uani 1 1 d . . . . .
H44 H 0.4011 0.8754 -0.0794 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1868(5) 0.6035(4) 0.1382(4) 0.0267(12) Uani 1 1 d . . . . .
C9 C 0.3228(6) 0.4215(4) 0.1537(4) 0.0339(14) Uani 1 1 d . . . . .
H9 H 0.3065 0.3665 0.1695 0.041 Uiso 1 1 calc R U . . .
C69 C 0.6769(6) 0.5766(5) 0.4134(5) 0.0430(17) Uani 1 1 d . . . . .
H69 H 0.7518 0.5808 0.4395 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4147(5) 0.4457(4) 0.1233(4) 0.0273(12) Uani 1 1 d . . . . .
C17 C 0.4866(5) 0.3824(4) 0.1113(4) 0.0283(12) Uani 1 1 d . . . . .
C11 C 0.4367(5) 0.5275(4) 0.1025(4) 0.0286(12) Uani 1 1 d . . . . .
H11 H 0.5006 0.5469 0.0834 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3514(6) 0.7668(5) 0.5182(4) 0.0337(14) Uani 1 1 d . . . . .
F3 F 0.8898(6) 0.6392(6) 0.7246(4) 0.118(3) Uani 1 1 d . . . . .
C68 C 0.6351(8) 0.5709(6) 0.3304(5) 0.051(2) Uani 1 1 d . . . . .
H68 H 0.6762 0.5713 0.2912 0.062 Uiso 1 1 calc R U . . .
C57 C 0.8941(5) 1.0576(4) 0.3599(4) 0.0322(14) Uani 1 1 d . . . . .
C53 C 0.1866(6) 0.7678(5) -0.1041(4) 0.0353(15) Uani 1 1 d . . . . .
C28 C 0.2624(6) 0.7588(5) 0.3779(4) 0.0342(14) Uani 1 1 d . . . . .
H28 H 0.2139 0.7239 0.3273 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2550(6) 0.4748(4) 0.1615(4) 0.0316(13) Uani 1 1 d . . . . .
H8 H 0.1936 0.4565 0.1834 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4023(6) 0.8568(5) 0.5258(4) 0.0367(15) Uani 1 1 d . . . . .
H31 H 0.4521 0.8916 0.5759 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2568(6) 0.9751(5) 0.3481(4) 0.0335(14) Uani 1 1 d . . . . .
H23 H 0.2465 0.9885 0.4006 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4262(7) 0.3101(5) 0.0336(4) 0.0430(17) Uani 1 1 d . . . . .
H18A H 0.3552 0.2741 0.0391 0.064 Uiso 1 1 calc R U . . .
H18B H 0.4732 0.2717 0.0236 0.064 Uiso 1 1 calc R U . . .
H18C H 0.4115 0.3383 -0.0115 0.064 Uiso 1 1 calc R U . . .
C66 C 0.4941(6) 0.5658(4) 0.3919(4) 0.0368(15) Uani 1 1 d . . . . .
H66 H 0.4224 0.5612 0.4007 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6026(6) 0.4312(5) 0.1059(5) 0.0401(16) Uani 1 1 d . . . . .
H20A H 0.5952 0.4563 0.0583 0.060 Uiso 1 1 calc R U . . .
H20B H 0.6466 0.3891 0.1014 0.060 Uiso 1 1 calc R U . . .
H20C H 0.6405 0.4794 0.1543 0.060 Uiso 1 1 calc R U . . .
C52 C 0.6806(6) 0.9017(5) 0.1681(4) 0.0401(16) Uani 1 1 d . . . . .
H52 H 0.6826 0.8652 0.1198 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2819(6) 0.7189(5) 0.4426(4) 0.0349(14) Uani 1 1 d . . . . .
H29 H 0.2466 0.6569 0.4347 0.042 Uiso 1 1 calc R U . . .
C67 C 0.5202(8) 0.5644(5) 0.3172(4) 0.049(2) Uani 1 1 d . . . . .
H67 H 0.4697 0.5599 0.2672 0.059 Uiso 1 1 calc R U . . .
C3 C 0.0763(6) 0.5491(4) 0.1088(5) 0.0398(16) Uani 1 1 d . . . . .
H3 H 0.0633 0.4869 0.0892 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2375(6) 1.0307(4) 0.2972(4) 0.0328(14) Uani 1 1 d . . . . .
H24 H 0.2169 1.0821 0.3160 0.039 Uiso 1 1 calc R U . . .
C33 C 0.2231(6) 1.0701(4) 0.1598(4) 0.0348(14) Uani 1 1 d . . . . .
C59 C 0.9769(6) 1.0038(6) 0.3707(6) 0.052(2) Uani 1 1 d . . . . .
H59A H 0.9443 0.9504 0.3883 0.079 Uiso 1 1 calc R U . . .
H59B H 1.0460 1.0404 0.4113 0.079 Uiso 1 1 calc R U . . .
H59C H 0.9939 0.9860 0.3193 0.079 Uiso 1 1 calc R U . . .
C5 C -0.0002(5) 0.6705(4) 0.1360(4) 0.0313(13) Uani 1 1 d . . . . .
C65 C 0.6693(8) 0.8253(6) 0.4997(6) 0.061(3) Uani 1 1 d . . . . .
H65 H 0.6150 0.8394 0.5247 0.074 Uiso 1 1 calc R U . . .
C56 C 0.2191(7) 0.7564(6) -0.1832(4) 0.050(2) Uani 1 1 d . . . . .
H56A H 0.2615 0.8145 -0.1884 0.075 Uiso 1 1 calc R U . . .
H56B H 0.1513 0.7315 -0.2283 0.075 Uiso 1 1 calc R U . . .
H56C H 0.2653 0.7158 -0.1840 0.075 Uiso 1 1 calc R U . . .
C64 C 0.7361(8) 0.7779(5) 0.5251(5) 0.052(2) Uani 1 1 d . . . . .
H64 H 0.7371 0.7530 0.5708 0.063 Uiso 1 1 calc R U . . .
C60 C 0.9445(7) 1.1377(6) 0.3292(5) 0.058(2) Uani 1 1 d . . . . .
H60A H 0.9616 1.1172 0.2785 0.086 Uiso 1 1 calc R U . . .
H60B H 1.0135 1.1757 0.3692 0.086 Uiso 1 1 calc R U . . .
H60C H 0.8911 1.1719 0.3201 0.086 Uiso 1 1 calc R U . . .
C62 C 0.7773(11) 0.8177(9) 0.4148(7) 0.098(5) Uani 1 1 d . . . . .
H62 H 0.8117 0.8248 0.3723 0.118 Uiso 1 1 calc R U . . .
C51 C 0.7805(6) 0.9477(6) 0.2264(5) 0.0450(18) Uani 1 1 d . . . . .
H51 H 0.8490 0.9421 0.2169 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5044(6) 0.3386(5) 0.1828(5) 0.0409(16) Uani 1 1 d . . . . .
H19A H 0.5417 0.3849 0.2327 0.061 Uiso 1 1 calc R U . . .
H19B H 0.5511 0.2993 0.1748 0.061 Uiso 1 1 calc R U . . .
H19C H 0.4319 0.3035 0.1866 0.061 Uiso 1 1 calc R U . . .
C4 C -0.0144(6) 0.5802(5) 0.1065(5) 0.0446(18) Uani 1 1 d . . . . .
H4 H -0.0877 0.5399 0.0845 0.054 Uiso 1 1 calc R U . . .
C63 C 0.8013(7) 0.7711(7) 0.4757(7) 0.067(3) Uani 1 1 d . . . . .
H63 H 0.8557 0.7398 0.4805 0.080 Uiso 1 1 calc R U . . .
C61 C 0.6905(10) 0.8508(5) 0.4322(6) 0.077(4) Uani 1 1 d . . . . .
H61 H 0.6535 0.8846 0.4026 0.093 Uiso 1 1 calc R U . . .
C37 C 0.3694(12) 0.7229(8) 0.5891(6) 0.0805(18) Uani 1 1 d . U . . .
C34 C 0.2192(7) 1.1608(5) 0.2024(5) 0.0457(18) Uani 1 1 d . . . . .
H34A H 0.1584 1.1523 0.2288 0.069 Uiso 1 1 calc R U . . .
H34B H 0.2061 1.1965 0.1629 0.069 Uiso 1 1 calc R U . . .
H34C H 0.2905 1.1919 0.2429 0.069 Uiso 1 1 calc R U . . .
C13 C -0.0958(6) 0.7108(5) 0.1404(5) 0.0433(17) Uani 1 1 d . . . . .
C58 C 0.8777(7) 1.0897(6) 0.4423(5) 0.055(2) Uani 1 1 d . . . . .
H58A H 0.8285 1.1280 0.4381 0.082 Uiso 1 1 calc R U . . .
H58B H 0.9503 1.1237 0.4801 0.082 Uiso 1 1 calc R U . . .
H58C H 0.8436 1.0382 0.4617 0.082 Uiso 1 1 calc R U . . .
B1 B 0.8162(8) 0.6104(7) 0.6513(6) 0.051(2) Uani 1 1 d . . . . .
C14 C -0.2081(6) 0.6386(6) 0.1160(7) 0.059(2) Uani 1 1 d . . . . .
H14A H -0.2264 0.6103 0.0585 0.088 Uiso 1 1 calc R U . . .
H14B H -0.2663 0.6654 0.1262 0.088 Uiso 1 1 calc R U . . .
H14C H -0.2038 0.5937 0.1474 0.088 Uiso 1 1 calc R U . . .
C55 C 0.1232(9) 0.8364(8) -0.0998(6) 0.075(3) Uani 1 1 d . . . . .
H55A H 0.1038 0.8446 -0.0483 0.113 Uiso 1 1 calc R U . . .
H55B H 0.0546 0.8157 -0.1442 0.113 Uiso 1 1 calc R U . . .
H55C H 0.1702 0.8934 -0.1040 0.113 Uiso 1 1 calc R U . . .
C36 C 0.1091(8) 1.0210(6) 0.1007(6) 0.063(3) Uani 1 1 d . . . . .
H36A H 0.1101 0.9625 0.0728 0.095 Uiso 1 1 calc R U . . .
H36B H 0.0923 1.0559 0.0611 0.095 Uiso 1 1 calc R U . . .
H36C H 0.0516 1.0131 0.1300 0.095 Uiso 1 1 calc R U . . .
C35 C 0.3127(9) 1.0853(6) 0.1144(6) 0.059(2) Uani 1 1 d . . . . .
H35A H 0.3863 1.1136 0.1529 0.088 Uiso 1 1 calc R U . . .
H35B H 0.2977 1.1241 0.0782 0.088 Uiso 1 1 calc R U . . .
H35C H 0.3116 1.0278 0.0828 0.088 Uiso 1 1 calc R U . . .
C54 C 0.1099(8) 0.6770(7) -0.1031(5) 0.068(3) Uani 1 1 d . . . . .
H54A H 0.1531 0.6342 -0.0995 0.103 Uiso 1 1 calc R U . . .
H54B H 0.0485 0.6550 -0.1526 0.103 Uiso 1 1 calc R U . . .
H54C H 0.0793 0.6838 -0.0564 0.103 Uiso 1 1 calc R U . . .
C16 C -0.0781(8) 0.7613(8) 0.2271(7) 0.071(3) Uani 1 1 d . . . . .
H16A H -0.0736 0.7205 0.2629 0.107 Uiso 1 1 calc R U . . .
H16B H -0.1410 0.7851 0.2304 0.107 Uiso 1 1 calc R U . . .
H16C H -0.0084 0.8106 0.2435 0.107 Uiso 1 1 calc R U . . .
C38 C 0.4305(11) 0.6586(8) 0.5750(6) 0.0830(19) Uani 1 1 d . U . . .
H38A H 0.4947 0.6853 0.5558 0.125 Uiso 1 1 calc R U . . .
H38B H 0.3810 0.6054 0.5343 0.125 Uiso 1 1 calc R U . . .
H38C H 0.4571 0.6418 0.6253 0.125 Uiso 1 1 calc R U . . .
C15 C -0.0977(7) 0.7737(7) 0.0842(7) 0.064(3) Uani 1 1 d . . . . .
H15A H -0.0284 0.8235 0.1029 0.097 Uiso 1 1 calc R U . . .
H15B H -0.1618 0.7969 0.0837 0.097 Uiso 1 1 calc R U . . .
H15C H -0.1043 0.7414 0.0296 0.097 Uiso 1 1 calc R U . . .
C39 C 0.4397(11) 0.7917(8) 0.6675(6) 0.085(2) Uani 1 1 d . U . . .
H39A H 0.4641 0.7607 0.7086 0.127 Uiso 1 1 calc R U . . .
H39B H 0.3944 0.8279 0.6865 0.127 Uiso 1 1 calc R U . . .
H39C H 0.5054 0.8306 0.6576 0.127 Uiso 1 1 calc R U . . .
C71 C 1.0158(11) 0.4825(13) 0.6414(11) 0.149(8) Uani 1 1 d . . . . .
H71A H 1.0156 0.5388 0.6247 0.179 Uiso 1 1 calc R U . . .
H71B H 0.9458 0.4609 0.6571 0.179 Uiso 1 1 calc R U . . .
C40 C 0.2609(11) 0.6836(9) 0.6050(7) 0.0851(19) Uani 1 1 d . U . . .
H40A H 0.2154 0.6329 0.5602 0.128 Uiso 1 1 calc R U . . .
H40B H 0.2214 0.7288 0.6103 0.128 Uiso 1 1 calc R U . . .
H40C H 0.2741 0.6633 0.6550 0.128 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'
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'
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'
F F 0.0171 0.0103 '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'
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
P1 Au1 W1 176.76(4) . . ?
C68 W1 C63 104.5(4) . . ?
C68 W1 C61 147.5(5) . . ?
C63 W1 C61 59.2(4) . . ?
C68 W1 C69 36.5(3) . . ?
C63 W1 C69 82.9(3) . . ?
C61 W1 C69 142.0(3) . . ?
C68 W1 C62 113.3(5) . . ?
C63 W1 C62 36.6(5) . . ?
C61 W1 C62 36.3(5) . . ?
C69 W1 C62 110.5(5) . . ?
C68 W1 C67 36.4(3) . . ?
C63 W1 C67 140.1(3) . . ?
C61 W1 C67 155.0(3) . . ?
C69 W1 C67 59.9(3) . . ?
C62 W1 C67 143.3(4) . . ?
C68 W1 C65 159.0(3) . . ?
C63 W1 C65 57.0(4) . . ?
C61 W1 C65 35.1(4) . . ?
C69 W1 C65 124.4(3) . . ?
C62 W1 C65 59.1(4) . . ?
C67 W1 C65 157.3(4) . . ?
C68 W1 C64 125.3(3) . . ?
C63 W1 C64 34.0(4) . . ?
C61 W1 C64 58.2(3) . . ?
C69 W1 C64 91.5(3) . . ?
C62 W1 C64 59.2(4) . . ?
C67 W1 C64 146.6(3) . . ?
C65 W1 C64 33.8(3) . . ?
C68 W1 C70 60.0(3) . . ?
C63 W1 C70 98.7(4) . . ?
C61 W1 C70 144.0(3) . . ?
C69 W1 C70 35.1(3) . . ?
C62 W1 C70 134.7(5) . . ?
C67 W1 C70 59.4(3) . . ?
C65 W1 C70 109.8(3) . . ?
C64 W1 C70 87.3(3) . . ?
C68 W1 C66 59.8(3) . . ?
C63 W1 C66 133.6(3) . . ?
C61 W1 C66 152.3(4) . . ?
C69 W1 C66 58.5(3) . . ?
C62 W1 C66 168.8(5) . . ?
C67 W1 C66 35.7(3) . . ?
C65 W1 C66 123.8(3) . . ?
C64 W1 C66 116.2(3) . . ?
C70 W1 C66 35.0(2) . . ?
C68 W1 Au1 103.5(2) . . ?
C63 W1 Au1 134.2(3) . . ?
C61 W1 Au1 78.0(2) . . ?
C69 W1 Au1 137.2(2) . . ?
C62 W1 Au1 98.6(4) . . ?
C67 W1 Au1 77.98(19) . . ?
C65 W1 Au1 97.2(2) . . ?
C64 W1 Au1 130.9(2) . . ?
C70 W1 Au1 126.70(19) . . ?
C66 W1 Au1 91.85(17) . . ?
C41 P1 C1 103.8(3) . . ?
C41 P1 C21 101.5(2) . . ?
C1 P1 C21 102.2(2) . . ?
C41 P1 Au1 117.35(18) . . ?
C1 P1 Au1 114.78(18) . . ?
C21 P1 Au1 115.12(17) . . ?
C42 C41 C46 119.3(5) . . ?
C42 C41 P1 116.0(4) . . ?
C46 C41 P1 124.5(4) . . ?
C25 C26 C21 123.1(5) . . ?
C45 C46 C41 116.8(5) . . ?
C45 C46 C47 116.5(5) . . ?
C41 C46 C47 126.7(5) . . ?
C43 C42 C41 124.1(5) . . ?
C26 C21 C22 119.1(5) . . ?
C26 C21 P1 117.1(4) . . ?
C22 C21 P1 123.8(4) . . ?
C48 C47 C52 116.5(5) . . ?
C48 C47 C46 123.8(5) . . ?
C52 C47 C46 119.3(5) . . ?
C6 C1 C2 118.5(5) . . ?
C6 C1 P1 116.2(4) . . ?
C2 C1 P1 125.3(4) . . ?
C47 C48 C49 121.1(6) . . ?
C28 C27 C32 117.3(6) . . ?
C28 C27 C22 125.3(6) . . ?
C32 C27 C22 117.1(5) . . ?
C7 C12 C11 120.6(6) . . ?
C24 C25 C26 117.1(5) . . ?
C24 C25 C33 122.9(6) . . ?
C26 C25 C33 120.0(5) . . ?
C42 C43 C44 115.2(5) . . ?
C42 C43 C53 120.8(6) . . ?
C44 C43 C53 123.8(6) . . ?
C12 C7 C8 117.4(6) . . ?
C12 C7 C2 124.9(5) . . ?
C8 C7 C2 117.4(5) . . ?
C23 C22 C21 117.6(5) . . ?
C23 C22 C27 116.2(5) . . ?
C21 C22 C27 126.2(5) . . ?
C44 C45 C46 122.9(6) . . ?
C69 C70 C66 108.3(7) . . ?
C69 C70 W1 70.8(4) . . ?
C66 C70 W1 73.5(4) . . ?
C5 C6 C1 124.4(6) . . ?
C49 C50 C51 116.2(6) . . ?
C49 C50 C57 123.1(6) . . ?
C51 C50 C57 120.6(6) . . ?
C31 C32 C27 121.7(6) . . ?
C50 C49 C48 122.8(6) . . ?
C45 C44 C43 121.7(6) . . ?
C3 C2 C1 116.8(6) . . ?
C3 C2 C7 115.3(5) . . ?
C1 C2 C7 127.9(5) . . ?
C8 C9 C10 121.7(6) . . ?
C70 C69 C68 109.2(7) . . ?
C70 C69 W1 74.1(4) . . ?
C68 C69 W1 71.0(4) . . ?
C9 C10 C11 117.3(6) . . ?
C9 C10 C17 120.7(5) . . ?
C11 C10 C17 122.0(6) . . ?
C20 C17 C18 109.0(6) . . ?
C20 C17 C19 106.8(5) . . ?
C18 C17 C19 109.5(6) . . ?
C20 C17 C10 112.4(5) . . ?
C18 C17 C10 108.8(5) . . ?
C19 C17 C10 110.3(5) . . ?
C10 C11 C12 121.5(6) . . ?
C31 C30 C29 116.3(6) . . ?
C31 C30 C37 122.0(8) . . ?
C29 C30 C37 121.8(8) . . ?
C69 C68 C67 106.7(7) . . ?
C69 C68 W1 72.5(4) . . ?
C67 C68 W1 73.0(4) . . ?
C60 C57 C58 109.3(7) . . ?
C60 C57 C59 108.4(7) . . ?
C58 C57 C59 107.5(6) . . ?
C60 C57 C50 108.7(5) . . ?
C58 C57 C50 111.3(6) . . ?
C59 C57 C50 111.6(6) . . ?
C55 C53 C56 109.6(7) . . ?
C55 C53 C43 108.3(6) . . ?
C56 C53 C43 111.3(6) . . ?
C55 C53 C54 109.3(8) . . ?
C56 C53 C54 107.4(7) . . ?
C43 C53 C54 110.9(6) . . ?
C27 C28 C29 120.6(6) . . ?
C9 C8 C7 121.4(6) . . ?
C32 C31 C30 121.8(6) . . ?
C24 C23 C22 122.0(6) . . ?
C70 C66 C67 108.2(7) . . ?
C70 C66 W1 71.5(4) . . ?
C67 C66 W1 70.1(4) . . ?
C51 C52 C47 121.9(6) . . ?
C30 C29 C28 122.3(6) . . ?
C66 C67 C68 107.6(6) . . ?
C66 C67 W1 74.2(4) . . ?
C68 C67 W1 70.5(4) . . ?
C4 C3 C2 123.6(6) . . ?
C25 C24 C23 121.1(6) . . ?
C35 C33 C36 109.9(7) . . ?
C35 C33 C34 108.5(6) . . ?
C36 C33 C34 108.4(6) . . ?
C35 C33 C25 110.3(6) . . ?
C36 C33 C25 107.9(6) . . ?
C34 C33 C25 111.8(6) . . ?
C6 C5 C4 116.0(6) . . ?
C6 C5 C13 119.5(6) . . ?
C4 C5 C13 124.5(6) . . ?
C64 C65 C61 110.1(10) . . ?
C64 C65 W1 73.7(5) . . ?
C61 C65 W1 71.6(5) . . ?
C65 C64 C63 108.7(9) . . ?
C65 C64 W1 72.5(5) . . ?
C63 C64 W1 71.4(5) . . ?
C61 C62 C63 103.8(8) . . ?
C61 C62 W1 71.4(5) . . ?
C63 C62 W1 71.2(5) . . ?
C52 C51 C50 121.4(6) . . ?
C3 C4 C5 120.6(6) . . ?
C64 C63 C62 109.8(9) . . ?
C64 C63 W1 74.6(5) . . ?
C62 C63 W1 72.2(5) . . ?
C65 C61 C62 107.5(9) . . ?
C65 C61 W1 73.3(5) . . ?
C62 C61 W1 72.3(6) . . ?
C38 C37 C40 113.2(11) . . ?
C38 C37 C30 110.5(8) . . ?
C40 C37 C30 110.0(9) . . ?
C38 C37 C39 106.5(10) . . ?
C40 C37 C39 104.9(9) . . ?
C30 C37 C39 111.5(9) . . ?
C15 C13 C14 109.4(7) . . ?
C15 C13 C5 108.7(6) . . ?
C14 C13 C5 111.2(6) . . ?
C15 C13 C16 110.5(8) . . ?
C14 C13 C16 107.6(8) . . ?
C5 C13 C16 109.5(6) . . ?
F3 B1 F4 109.6(8) . . ?
F3 B1 F1 109.6(8) . . ?
F4 B1 F1 109.3(9) . . ?
F3 B1 F2 110.5(9) . . ?
F4 B1 F2 108.0(8) . . ?
F1 B1 F2 109.8(7) . . ?
Cl1 C71 Cl2 112.5(8) . . ?
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 P1 2.2784(14) . ?
Au1 W1 2.7523(3) . ?
W1 C68 2.248(8) . ?
W1 C63 2.257(8) . ?
W1 C61 2.259(8) . ?
W1 C69 2.267(7) . ?
W1 C62 2.270(9) . ?
W1 C67 2.280(7) . ?
W1 C65 2.282(8) . ?
W1 C64 2.297(7) . ?
W1 C70 2.308(7) . ?
W1 C66 2.333(7) . ?
P1 C41 1.832(6) . ?
P1 C1 1.846(6) . ?
P1 C21 1.849(5) . ?
Cl1 C71 1.664(16) . ?
C41 C42 1.402(7) . ?
C41 C46 1.409(8) . ?
C26 C25 1.390(8) . ?
C26 C21 1.401(7) . ?
C46 C45 1.394(8) . ?
C46 C47 1.488(8) . ?
F1 B1 1.375(11) . ?
Cl2 C71 1.745(16) . ?
C42 C43 1.394(8) . ?
F2 B1 1.377(12) . ?
C21 C22 1.404(8) . ?
C47 C48 1.390(8) . ?
C47 C52 1.392(9) . ?
C1 C6 1.395(8) . ?
C1 C2 1.406(8) . ?
C48 C49 1.390(8) . ?
C27 C28 1.382(9) . ?
C27 C32 1.395(9) . ?
C27 C22 1.490(8) . ?
C12 C7 1.388(9) . ?
C12 C11 1.396(8) . ?
C25 C24 1.384(9) . ?
C25 C33 1.538(8) . ?
C43 C44 1.402(9) . ?
C43 C53 1.527(8) . ?
C7 C8 1.402(8) . ?
C7 C2 1.501(8) . ?
C22 C23 1.399(8) . ?
F4 B1 1.367(12) . ?
C45 C44 1.380(9) . ?
C70 C69 1.381(11) . ?
C70 C66 1.394(10) . ?
C6 C5 1.387(8) . ?
C50 C49 1.378(9) . ?
C50 C51 1.398(10) . ?
C50 C57 1.539(8) . ?
C32 C31 1.379(9) . ?
C2 C3 1.395(9) . ?
C9 C8 1.369(9) . ?
C9 C10 1.389(9) . ?
C69 C68 1.414(11) . ?
C10 C11 1.390(8) . ?
C10 C17 1.544(8) . ?
C17 C20 1.527(9) . ?
C17 C18 1.530(9) . ?
C17 C19 1.536(9) . ?
C30 C31 1.388(10) . ?
C30 C29 1.393(10) . ?
C30 C37 1.528(10) . ?
F3 B1 1.346(11) . ?
C68 C67 1.416(12) . ?
C57 C60 1.518(10) . ?
C57 C58 1.521(11) . ?
C57 C59 1.523(10) . ?
C53 C55 1.518(11) . ?
C53 C56 1.523(9) . ?
C53 C54 1.538(12) . ?
C28 C29 1.397(9) . ?
C23 C24 1.387(9) . ?
C66 C67 1.413(11) . ?
C52 C51 1.391(9) . ?
C3 C4 1.369(10) . ?
C33 C35 1.524(11) . ?
C33 C36 1.524(11) . ?
C33 C34 1.526(9) . ?
C5 C4 1.394(10) . ?
C5 C13 1.528(9) . ?
C65 C64 1.332(12) . ?
C65 C61 1.370(15) . ?
C64 C63 1.333(14) . ?
C62 C61 1.411(18) . ?
C62 C63 1.423(17) . ?
C37 C38 1.456(15) . ?
C37 C40 1.481(17) . ?
C37 C39 1.537(17) . ?
C13 C15 1.520(11) . ?
C13 C14 1.522(10) . ?
C13 C16 1.531(13) . ?
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
C1 P1 C41 C42 12.7(5) . . . . ?
C21 P1 C41 C42 -93.1(4) . . . . ?
Au1 P1 C41 C42 140.6(4) . . . . ?
C1 P1 C41 C46 -173.0(5) . . . . ?
C21 P1 C41 C46 81.2(5) . . . . ?
Au1 P1 C41 C46 -45.2(5) . . . . ?
C42 C41 C46 C45 1.0(8) . . . . ?
P1 C41 C46 C45 -173.1(4) . . . . ?
C42 C41 C46 C47 179.4(5) . . . . ?
P1 C41 C46 C47 5.3(8) . . . . ?
C46 C41 C42 C43 -1.3(9) . . . . ?
P1 C41 C42 C43 173.3(5) . . . . ?
C25 C26 C21 C22 0.1(8) . . . . ?
C25 C26 C21 P1 177.9(4) . . . . ?
C41 P1 C21 C26 14.8(5) . . . . ?
C1 P1 C21 C26 -92.3(4) . . . . ?
Au1 P1 C21 C26 142.6(4) . . . . ?
C41 P1 C21 C22 -167.4(5) . . . . ?
C1 P1 C21 C22 85.5(5) . . . . ?
Au1 P1 C21 C22 -39.6(5) . . . . ?
C45 C46 C47 C48 122.3(7) . . . . ?
C41 C46 C47 C48 -56.1(9) . . . . ?
C45 C46 C47 C52 -50.4(8) . . . . ?
C41 C46 C47 C52 131.2(7) . . . . ?
C41 P1 C1 C6 -94.0(5) . . . . ?
C21 P1 C1 C6 11.2(5) . . . . ?
Au1 P1 C1 C6 136.6(4) . . . . ?
C41 P1 C1 C2 85.9(5) . . . . ?
C21 P1 C1 C2 -168.9(5) . . . . ?
Au1 P1 C1 C2 -43.5(6) . . . . ?
C52 C47 C48 C49 0.9(10) . . . . ?
C46 C47 C48 C49 -172.0(6) . . . . ?
C21 C26 C25 C24 0.4(9) . . . . ?
C21 C26 C25 C33 -178.9(5) . . . . ?
C41 C42 C43 C44 0.3(9) . . . . ?
C41 C42 C43 C53 -175.0(6) . . . . ?
C11 C12 C7 C8 1.1(9) . . . . ?
C11 C12 C7 C2 -172.5(6) . . . . ?
C26 C21 C22 C23 0.5(8) . . . . ?
P1 C21 C22 C23 -177.2(5) . . . . ?
C26 C21 C22 C27 -178.5(5) . . . . ?
P1 C21 C22 C27 3.8(8) . . . . ?
C28 C27 C22 C23 123.7(7) . . . . ?
C32 C27 C22 C23 -49.8(8) . . . . ?
C28 C27 C22 C21 -57.3(9) . . . . ?
C32 C27 C22 C21 129.2(7) . . . . ?
C41 C46 C45 C44 0.2(9) . . . . ?
C47 C46 C45 C44 -178.4(6) . . . . ?
C2 C1 C6 C5 -0.5(9) . . . . ?
P1 C1 C6 C5 179.4(5) . . . . ?
C28 C27 C32 C31 1.4(10) . . . . ?
C22 C27 C32 C31 175.4(6) . . . . ?
C51 C50 C49 C48 -1.2(10) . . . . ?
C57 C50 C49 C48 175.1(6) . . . . ?
C47 C48 C49 C50 0.3(10) . . . . ?
C46 C45 C44 C43 -1.2(10) . . . . ?
C42 C43 C44 C45 1.0(9) . . . . ?
C53 C43 C44 C45 176.1(6) . . . . ?
C6 C1 C2 C3 2.3(9) . . . . ?
P1 C1 C2 C3 -177.6(5) . . . . ?
C6 C1 C2 C7 -177.2(6) . . . . ?
P1 C1 C2 C7 2.9(9) . . . . ?
C12 C7 C2 C3 132.2(7) . . . . ?
C8 C7 C2 C3 -41.4(8) . . . . ?
C12 C7 C2 C1 -48.3(9) . . . . ?
C8 C7 C2 C1 138.0(7) . . . . ?
C66 C70 C69 C68 1.7(8) . . . . ?
W1 C70 C69 C68 -62.8(5) . . . . ?
C66 C70 C69 W1 64.4(5) . . . . ?
C8 C9 C10 C11 1.2(10) . . . . ?
C8 C9 C10 C17 -177.0(6) . . . . ?
C9 C10 C17 C20 -160.2(6) . . . . ?
C11 C10 C17 C20 21.6(8) . . . . ?
C9 C10 C17 C18 79.0(7) . . . . ?
C11 C10 C17 C18 -99.2(7) . . . . ?
C9 C10 C17 C19 -41.2(8) . . . . ?
C11 C10 C17 C19 140.6(6) . . . . ?
C9 C10 C11 C12 -2.3(9) . . . . ?
C17 C10 C11 C12 175.9(6) . . . . ?
C7 C12 C11 C10 1.1(10) . . . . ?
C70 C69 C68 C67 -0.8(9) . . . . ?
W1 C69 C68 C67 -65.6(5) . . . . ?
C70 C69 C68 W1 64.7(5) . . . . ?
C49 C50 C57 C60 -100.4(8) . . . . ?
C51 C50 C57 C60 75.8(9) . . . . ?
C49 C50 C57 C58 20.0(9) . . . . ?
C51 C50 C57 C58 -163.7(7) . . . . ?
C49 C50 C57 C59 140.1(7) . . . . ?
C51 C50 C57 C59 -43.7(9) . . . . ?
C42 C43 C53 C55 88.3(9) . . . . ?
C44 C43 C53 C55 -86.5(9) . . . . ?
C42 C43 C53 C56 -151.1(6) . . . . ?
C44 C43 C53 C56 34.0(9) . . . . ?
C42 C43 C53 C54 -31.7(9) . . . . ?
C44 C43 C53 C54 153.5(7) . . . . ?
C32 C27 C28 C29 -0.7(10) . . . . ?
C22 C27 C28 C29 -174.2(6) . . . . ?
C10 C9 C8 C7 1.1(11) . . . . ?
C12 C7 C8 C9 -2.2(10) . . . . ?
C2 C7 C8 C9 171.9(6) . . . . ?
C27 C32 C31 C30 -2.0(11) . . . . ?
C29 C30 C31 C32 1.8(11) . . . . ?
C37 C30 C31 C32 -177.5(8) . . . . ?
C21 C22 C23 C24 -1.6(10) . . . . ?
C27 C22 C23 C24 177.5(6) . . . . ?
C69 C70 C66 C67 -1.8(8) . . . . ?
W1 C70 C66 C67 60.8(5) . . . . ?
C69 C70 C66 W1 -62.7(5) . . . . ?
C48 C47 C52 C51 -1.3(11) . . . . ?
C46 C47 C52 C51 172.0(7) . . . . ?
C31 C30 C29 C28 -1.1(10) . . . . ?
C37 C30 C29 C28 178.2(8) . . . . ?
C27 C28 C29 C30 0.6(11) . . . . ?
C70 C66 C67 C68 1.3(8) . . . . ?
W1 C66 C67 C68 63.1(5) . . . . ?
C70 C66 C67 W1 -61.7(5) . . . . ?
C69 C68 C67 C66 -0.3(8) . . . . ?
W1 C68 C67 C66 -65.5(5) . . . . ?
C69 C68 C67 W1 65.2(5) . . . . ?
C1 C2 C3 C4 -1.4(11) . . . . ?
C7 C2 C3 C4 178.1(7) . . . . ?
C26 C25 C24 C23 -1.5(10) . . . . ?
C33 C25 C24 C23 177.8(6) . . . . ?
C22 C23 C24 C25 2.2(11) . . . . ?
C24 C25 C33 C35 136.8(7) . . . . ?
C26 C25 C33 C35 -43.9(8) . . . . ?
C24 C25 C33 C36 -103.2(8) . . . . ?
C26 C25 C33 C36 76.1(8) . . . . ?
C24 C25 C33 C34 16.0(9) . . . . ?
C26 C25 C33 C34 -164.8(6) . . . . ?
C1 C6 C5 C4 -2.3(10) . . . . ?
C1 C6 C5 C13 177.4(6) . . . . ?
C61 C65 C64 C63 -0.1(10) . . . . ?
W1 C65 C64 C63 62.6(6) . . . . ?
C61 C65 C64 W1 -62.7(6) . . . . ?
C47 C52 C51 C50 0.3(13) . . . . ?
C49 C50 C51 C52 0.9(11) . . . . ?
C57 C50 C51 C52 -175.5(7) . . . . ?
C2 C3 C4 C5 -1.5(13) . . . . ?
C6 C5 C4 C3 3.2(11) . . . . ?
C13 C5 C4 C3 -176.4(8) . . . . ?
C65 C64 C63 C62 0.8(10) . . . . ?
W1 C64 C63 C62 64.1(6) . . . . ?
C65 C64 C63 W1 -63.3(6) . . . . ?
C61 C62 C63 C64 -1.1(10) . . . . ?
W1 C62 C63 C64 -65.7(7) . . . . ?
C61 C62 C63 W1 64.5(6) . . . . ?
C64 C65 C61 C62 -0.6(10) . . . . ?
W1 C65 C61 C62 -64.7(6) . . . . ?
C64 C65 C61 W1 64.1(6) . . . . ?
C63 C62 C61 C65 1.0(10) . . . . ?
W1 C62 C61 C65 65.4(6) . . . . ?
C63 C62 C61 W1 -64.3(6) . . . . ?
C31 C30 C37 C38 -113.2(11) . . . . ?
C29 C30 C37 C38 67.5(13) . . . . ?
C31 C30 C37 C40 121.1(10) . . . . ?
C29 C30 C37 C40 -58.2(12) . . . . ?
C31 C30 C37 C39 5.1(13) . . . . ?
C29 C30 C37 C39 -174.2(8) . . . . ?
C6 C5 C13 C15 65.4(9) . . . . ?
C4 C5 C13 C15 -115.0(9) . . . . ?
C6 C5 C13 C14 -174.1(7) . . . . ?
C4 C5 C13 C14 5.5(11) . . . . ?
C6 C5 C13 C16 -55.4(9) . . . . ?
C4 C5 C13 C16 124.2(9) . . . . ?
