#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/63/4326357.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_4326357
loop_
_publ_author_name
'Margot Wenzel'
'Benoît Bertrand'
'Marie-Joëlle Ondel-Eymin'
'Virginie Comte'
'Jennifer A. Harvey'
'Philippe Richard'
'Michael Groessl'
'Olivier Zava'
'Hedi Amrouche'
'Pierre D. Harvey'
'Pierre Le Gendre'
'Michel Picquet'
'Angela Casini'
_publ_contact_author_address
;
ICMUB UMR 5260
Université de Bourgogne
Faculté des Sciences
9 Avenue Alain Savary
21000 DIJON
France
;
_publ_contact_author_email       prichard@u-bourgogne.fr
_publ_contact_author_fax         +33-0380393835
_publ_contact_author_name        'Richard, Philippe'
_publ_contact_author_phone       +33-0380396079
_publ_section_title
;
 Multinuclear Cytotoxic Metallodrugs: Physicochemical Characterization and
 Biological Properties of Novel Heteronuclear Gold-Titanium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9472
_journal_page_last               9480
_journal_paper_doi               10.1021/ic201155y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'3(C44 H38 Au Cl4 P2 Ti2), 3(F6 P), 7(C H2 Cl2)'
_chemical_formula_sum            'C139 H128 Au3 Cl26 F18 P9 Ti6'
_chemical_formula_weight         4218.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.5510(10)
_cell_angle_beta                 107.0330(10)
_cell_angle_gamma                103.3730(10)
_cell_formula_units_Z            2
_cell_length_a                   15.42470(10)
_cell_length_b                   22.7633(2)
_cell_length_c                   24.5075(2)
_cell_measurement_reflns_used    32856
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1
_cell_volume                     7747.79(13)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius,1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett, 1996)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ scans (κ = 0) + additional ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65074
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.732
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       prism
_exptl_crystal_F_000             4140
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.100
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     1869
_refine_ls_number_reflns         35347
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+15.2714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                28551
_reflns_number_total             35517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201155y_si_002_1.cif
_cod_data_source_block           p106
_cod_original_cell_volume        7747.78(13)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_formula_sum        'C139 H128 Au3 Cl26 F18 P9 Ti6 '
_cod_database_code               4326357
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.49204(5) 0.26665(3) 0.10449(3) 0.01698(14) Uani 1 1 d . . .
Ti2 Ti 0.72616(5) 0.22549(3) -0.14170(3) 0.01811(15) Uani 1 1 d . . .
Au1 Au 0.636153(10) 0.309104(7) -0.012199(7) 0.01652(3) Uani 1 1 d . . .
Cl1 Cl 0.62248(7) 0.35281(5) 0.11903(5) 0.0255(2) Uani 1 1 d . . .
Cl2 Cl 0.53489(7) 0.19280(4) 0.04674(5) 0.0227(2) Uani 1 1 d . . .
Cl3 Cl 0.67142(7) 0.17309(5) -0.07804(5) 0.0240(2) Uani 1 1 d . . .
Cl4 Cl 0.62836(7) 0.29115(5) -0.14883(5) 0.0236(2) Uani 1 1 d . . .
P1 P 0.47665(7) 0.30349(5) -0.04036(4) 0.0151(2) Uani 1 1 d . . .
P2 P 0.79661(7) 0.32117(5) 0.01131(5) 0.0171(2) Uani 1 1 d . . .
C1 C 0.4169(3) 0.29017(18) 0.01183(18) 0.0175(8) Uani 1 1 d . . .
C2 C 0.3594(3) 0.23218(19) 0.01303(18) 0.0193(8) Uani 1 1 d . . .
H2 H 0.3460 0.1940 -0.0132 0.023 Uiso 1 1 calc R . .
C3 C 0.3265(3) 0.2420(2) 0.05985(18) 0.0222(9) Uani 1 1 d . . .
H3 H 0.2884 0.2114 0.0707 0.027 Uiso 1 1 calc R . .
C4 C 0.3609(3) 0.3067(2) 0.08828(19) 0.0244(9) Uani 1 1 d . . .
H4 H 0.3489 0.3260 0.1207 0.029 Uiso 1 1 calc R . .
C5 C 0.4163(3) 0.33633(19) 0.05860(18) 0.0210(9) Uani 1 1 d . . .
H5 H 0.4473 0.3788 0.0679 0.025 Uiso 1 1 calc R . .
C6 C 0.5581(4) 0.2130(3) 0.1745(2) 0.0418(13) Uani 1 1 d . . .
H6 H 0.5949 0.1878 0.1668 0.050 Uiso 1 1 calc R . .
C7 C 0.4583(4) 0.1941(2) 0.1594(2) 0.0335(11) Uani 1 1 d . . .
H7 H 0.4172 0.1544 0.1391 0.040 Uiso 1 1 calc R . .
C8 C 0.4330(3) 0.2461(2) 0.18053(19) 0.0309(10) Uani 1 1 d . . .
H8 H 0.3719 0.2467 0.1781 0.037 Uiso 1 1 calc R . .
C9 C 0.5140(4) 0.2966(2) 0.2058(2) 0.0339(11) Uani 1 1 d . . .
H9 H 0.5165 0.3372 0.2218 0.041 Uiso 1 1 calc R . .
C10 C 0.5913(4) 0.2760(3) 0.2029(2) 0.0407(13) Uani 1 1 d . . .
H10 H 0.6545 0.3003 0.2176 0.049 Uiso 1 1 calc R . .
C11 C 0.4536(3) 0.37386(18) -0.05830(17) 0.0185(8) Uani 1 1 d . . .
C12 C 0.5217(3) 0.4151(2) -0.0713(2) 0.0260(9) Uani 1 1 d . . .
H12 H 0.5784 0.4067 -0.0700 0.031 Uiso 1 1 calc R . .
C13 C 0.5056(4) 0.4688(2) -0.0861(2) 0.0364(12) Uani 1 1 d . . .
H13 H 0.5512 0.4961 -0.0952 0.044 Uiso 1 1 calc R . .
C14 C 0.4222(3) 0.4819(2) -0.0875(2) 0.0323(11) Uani 1 1 d . . .
H14 H 0.4118 0.5181 -0.0972 0.039 Uiso 1 1 calc R . .
C15 C 0.3544(3) 0.4414(2) -0.0744(2) 0.0308(10) Uani 1 1 d . . .
H15 H 0.2982 0.4503 -0.0753 0.037 Uiso 1 1 calc R . .
C16 C 0.3694(3) 0.38734(19) -0.06012(19) 0.0238(9) Uani 1 1 d . . .
H16 H 0.3231 0.3600 -0.0517 0.029 Uiso 1 1 calc R . .
C17 C 0.4075(3) 0.23919(17) -0.10483(17) 0.0164(8) Uani 1 1 d . . .
C18 C 0.4425(3) 0.18875(18) -0.11392(19) 0.0227(9) Uani 1 1 d . . .
H18 H 0.4990 0.1884 -0.0869 0.027 Uiso 1 1 calc R . .
C19 C 0.3940(3) 0.1393(2) -0.1628(2) 0.0295(10) Uani 1 1 d . . .
H19 H 0.4181 0.1058 -0.1687 0.035 Uiso 1 1 calc R . .
C20 C 0.3099(3) 0.1392(2) -0.2031(2) 0.0313(10) Uani 1 1 d . . .
H20 H 0.2772 0.1057 -0.2360 0.038 Uiso 1 1 calc R . .
C21 C 0.2745(3) 0.1889(2) -0.1943(2) 0.0365(12) Uani 1 1 d . . .
H21 H 0.2179 0.1891 -0.2214 0.044 Uiso 1 1 calc R . .
C22 C 0.3229(3) 0.2386(2) -0.1453(2) 0.0285(10) Uani 1 1 d . . .
H22 H 0.2984 0.2719 -0.1395 0.034 Uiso 1 1 calc R . .
C23 C 0.8355(3) 0.29715(19) -0.04924(19) 0.0215(9) Uani 1 1 d . . .
C24 C 0.8380(3) 0.3286(2) -0.09406(19) 0.0241(9) Uani 1 1 d . . .
H24 H 0.8203 0.3647 -0.0971 0.029 Uiso 1 1 calc R . .
C25 C 0.8717(3) 0.2962(2) -0.1334(2) 0.0305(11) Uani 1 1 d . . .
H25 H 0.8792 0.3065 -0.1672 0.037 Uiso 1 1 calc R . .
C26 C 0.8920(3) 0.2453(2) -0.1123(2) 0.0320(11) Uani 1 1 d . . .
H26 H 0.9157 0.2163 -0.1298 0.038 Uiso 1 1 calc R . .
C27 C 0.8707(3) 0.2455(2) -0.0606(2) 0.0276(10) Uani 1 1 d . . .
H27 H 0.8782 0.2170 -0.0378 0.033 Uiso 1 1 calc R . .
C28 C 0.5977(3) 0.1638(2) -0.22720(19) 0.0312(11) Uani 1 1 d . . .
H28 H 0.5365 0.1647 -0.2305 0.037 Uiso 1 1 calc R . .
C29 C 0.6622(3) 0.2040(2) -0.24553(19) 0.0314(11) Uani 1 1 d . . .
H29 H 0.6505 0.2357 -0.2634 0.038 Uiso 1 1 calc R . .
C30 C 0.7463(3) 0.1875(2) -0.23204(19) 0.0296(10) Uani 1 1 d . . .
H30 H 0.8003 0.2059 -0.2399 0.036 Uiso 1 1 calc R . .
C31 C 0.7349(4) 0.1382(2) -0.2044(2) 0.0343(11) Uani 1 1 d . . .
H31 H 0.7809 0.1193 -0.1895 0.041 Uiso 1 1 calc R . .
C32 C 0.6426(4) 0.1228(2) -0.2034(2) 0.0345(12) Uani 1 1 d . . .
H32 H 0.6155 0.0905 -0.1892 0.041 Uiso 1 1 calc R . .
C33 C 0.8650(3) 0.40282(18) 0.04268(18) 0.0198(8) Uani 1 1 d . . .
C34 C 0.8282(3) 0.44151(19) 0.07415(18) 0.0225(9) Uani 1 1 d . . .
H34 H 0.7689 0.4256 0.0770 0.027 Uiso 1 1 calc R . .
C35 C 0.8796(3) 0.5035(2) 0.1012(2) 0.0267(10) Uani 1 1 d . . .
H35 H 0.8549 0.5289 0.1222 0.032 Uiso 1 1 calc R . .
C36 C 0.9674(3) 0.5273(2) 0.0969(2) 0.0279(10) Uani 1 1 d . . .
H36 H 1.0018 0.5689 0.1151 0.033 Uiso 1 1 calc R . .
C37 C 1.0049(3) 0.4897(2) 0.0656(2) 0.0291(10) Uani 1 1 d . . .
H37 H 1.0642 0.5061 0.0629 0.035 Uiso 1 1 calc R . .
C38 C 0.9539(3) 0.4278(2) 0.03830(19) 0.0265(10) Uani 1 1 d . . .
H38 H 0.9788 0.4027 0.0170 0.032 Uiso 1 1 calc R . .
C39 C 0.8462(3) 0.28139(18) 0.06579(18) 0.0216(9) Uani 1 1 d . . .
C40 C 0.9425(3) 0.2853(2) 0.0838(2) 0.0288(10) Uani 1 1 d . . .
H40 H 0.9821 0.3076 0.0673 0.035 Uiso 1 1 calc R . .
C41 C 0.9787(3) 0.2558(2) 0.1266(2) 0.0348(11) Uani 1 1 d . . .
H41 H 1.0428 0.2586 0.1389 0.042 Uiso 1 1 calc R . .
C42 C 0.9197(4) 0.2222(2) 0.1509(2) 0.0355(12) Uani 1 1 d . . .
H42 H 0.9441 0.2024 0.1795 0.043 Uiso 1 1 calc R . .
C43 C 0.8245(4) 0.2183(2) 0.1325(2) 0.0327(11) Uani 1 1 d . . .
H43 H 0.7847 0.1956 0.1487 0.039 Uiso 1 1 calc R . .
C44 C 0.7877(3) 0.24796(19) 0.09037(19) 0.0239(9) Uani 1 1 d . . .
H44 H 0.7236 0.2454 0.0786 0.029 Uiso 1 1 calc R . .
Ti3 Ti 0.63333(5) 0.67292(4) 0.32911(3) 0.02322(16) Uani 1 1 d . . .
Ti4 Ti 0.46864(5) 0.78958(3) 0.59679(3) 0.01919(15) Uani 1 1 d . . .
Au2 Au 0.587494(11) 0.790373(7) 0.463145(7) 0.01923(4) Uani 1 1 d . . .
Cl5 Cl 0.56446(7) 0.63635(5) 0.39605(5) 0.0280(2) Uani 1 1 d . . .
Cl6 Cl 0.56990(8) 0.75716(5) 0.32298(5) 0.0276(2) Uani 1 1 d . . .
Cl7 Cl 0.46600(8) 0.70510(5) 0.52683(5) 0.0306(2) Uani 1 1 d . . .
Cl8 Cl 0.62211(8) 0.85130(6) 0.61218(6) 0.0457(4) Uani 1 1 d . . .
P3 P 0.73719(7) 0.77833(5) 0.48120(5) 0.0187(2) Uani 1 1 d . . .
P4 P 0.44168(8) 0.80908(5) 0.44521(5) 0.0212(2) Uani 1 1 d . . .
C45 C 0.7601(3) 0.73843(19) 0.41933(19) 0.0219(9) Uani 1 1 d . . .
C46 C 0.7732(3) 0.6780(2) 0.4098(2) 0.0267(10) Uani 1 1 d . . .
H46 H 0.7704 0.6513 0.4345 0.032 Uiso 1 1 calc R . .
C47 C 0.7909(3) 0.6660(2) 0.3569(2) 0.0312(11) Uani 1 1 d . . .
H47 H 0.8017 0.6298 0.3403 0.037 Uiso 1 1 calc R . .
C48 C 0.7896(3) 0.7182(2) 0.3327(2) 0.0337(11) Uani 1 1 d . . .
H48 H 0.7988 0.7224 0.2975 0.040 Uiso 1 1 calc R . .
C49 C 0.7720(3) 0.7626(2) 0.37165(19) 0.0259(9) Uani 1 1 d . . .
H49 H 0.7687 0.8018 0.3668 0.031 Uiso 1 1 calc R . .
C50 C 0.4950(4) 0.6257(2) 0.2437(2) 0.0383(12) Uani 1 1 d . . .
H50 H 0.4409 0.6384 0.2400 0.046 Uiso 1 1 calc R . .
C51 C 0.5688(4) 0.6519(3) 0.2250(2) 0.0476(14) Uani 1 1 d . . .
H51 H 0.5728 0.6848 0.2069 0.057 Uiso 1 1 calc R . .
C52 C 0.6348(4) 0.6198(4) 0.2385(3) 0.066(2) Uani 1 1 d . . .
H52 H 0.6910 0.6266 0.2303 0.080 Uiso 1 1 calc R . .
C53 C 0.6024(5) 0.5748(3) 0.2669(3) 0.065(2) Uani 1 1 d . . .
H53 H 0.6339 0.5476 0.2820 0.078 Uiso 1 1 calc R . .
C54 C 0.5142(4) 0.5789(2) 0.2680(2) 0.0475(14) Uani 1 1 d . . .
H54 H 0.4751 0.5537 0.2830 0.057 Uiso 1 1 calc R . .
C55 C 0.8278(3) 0.85372(19) 0.50826(19) 0.0238(9) Uani 1 1 d . . .
C56 C 0.8163(4) 0.8993(2) 0.5489(3) 0.0462(15) Uani 1 1 d . . .
H56 H 0.7613 0.8918 0.5584 0.055 Uiso 1 1 calc R . .
C57 C 0.8867(4) 0.9558(2) 0.5750(3) 0.0521(16) Uani 1 1 d . . .
H57 H 0.8794 0.9857 0.6027 0.062 Uiso 1 1 calc R . .
C58 C 0.9673(4) 0.9681(2) 0.5604(2) 0.0379(12) Uani 1 1 d . . .
H58 H 1.0138 1.0064 0.5777 0.045 Uiso 1 1 calc R . .
C59 C 0.9789(3) 0.9235(2) 0.5201(2) 0.0310(11) Uani 1 1 d . . .
H59 H 1.0334 0.9319 0.5102 0.037 Uiso 1 1 calc R . .
C60 C 0.9102(3) 0.8662(2) 0.4943(2) 0.0265(10) Uani 1 1 d . . .
H60 H 0.9192 0.8361 0.4676 0.032 Uiso 1 1 calc R . .
C61 C 0.7746(3) 0.74041(18) 0.53945(18) 0.0213(9) Uani 1 1 d . . .
C62 C 0.7180(3) 0.7241(2) 0.5724(2) 0.0301(10) Uani 1 1 d . . .
H62 H 0.6578 0.7295 0.5626 0.036 Uiso 1 1 calc R . .
C63 C 0.7512(4) 0.6997(2) 0.6201(2) 0.0364(11) Uani 1 1 d . . .
H63 H 0.7131 0.6888 0.6423 0.044 Uiso 1 1 calc R . .
C64 C 0.8407(4) 0.6916(2) 0.6349(2) 0.0342(11) Uani 1 1 d . . .
H64 H 0.8633 0.6761 0.6673 0.041 Uiso 1 1 calc R . .
C65 C 0.8958(3) 0.7065(2) 0.6015(2) 0.0338(11) Uani 1 1 d . . .
H65 H 0.9552 0.6999 0.6108 0.041 Uiso 1 1 calc R . .
C66 C 0.8643(3) 0.7313(2) 0.5540(2) 0.0288(10) Uani 1 1 d . . .
H66 H 0.9026 0.7417 0.5319 0.035 Uiso 1 1 calc R . .
C67 C 0.3454(3) 0.74825(19) 0.38761(18) 0.0216(9) Uani 1 1 d . . .
C68 C 0.2536(3) 0.7532(2) 0.3694(2) 0.0325(11) Uani 1 1 d . . .
H68 H 0.2398 0.7861 0.3896 0.039 Uiso 1 1 calc R . .
C69 C 0.1831(3) 0.7100(2) 0.3221(2) 0.0358(12) Uani 1 1 d . . .
H69 H 0.1218 0.7135 0.3108 0.043 Uiso 1 1 calc R . .
C70 C 0.2033(3) 0.6614(2) 0.2913(2) 0.0306(10) Uani 1 1 d . . .
H70 H 0.1559 0.6327 0.2586 0.037 Uiso 1 1 calc R . .
C71 C 0.2934(3) 0.6554(2) 0.3090(2) 0.0289(10) Uani 1 1 d . . .
H71 H 0.3064 0.6223 0.2884 0.035 Uiso 1 1 calc R . .
C72 C 0.3650(3) 0.69816(19) 0.35717(19) 0.0233(9) Uani 1 1 d . . .
H72 H 0.4256 0.6936 0.3692 0.028 Uiso 1 1 calc R . .
C73 C 0.4025(3) 0.8210(2) 0.5073(2) 0.0317(11) Uani 1 1 d . . .
C74 C 0.4423(5) 0.8749(3) 0.5544(2) 0.0486(15) Uani 1 1 d . . .
H74 H 0.4920 0.9090 0.5577 0.058 Uiso 1 1 calc R . .
C75 C 0.3971(5) 0.8699(4) 0.5952(3) 0.063(2) Uani 1 1 d . . .
H75 H 0.4125 0.8985 0.6310 0.076 Uiso 1 1 calc R . .
C76 C 0.3244(5) 0.8141(5) 0.5726(3) 0.075(3) Uani 1 1 d . . .
H76 H 0.2807 0.7997 0.5902 0.090 Uiso 1 1 calc R . .
C77 C 0.3268(3) 0.7827(3) 0.5187(2) 0.0535(17) Uani 1 1 d . . .
H77 H 0.2863 0.7440 0.4951 0.064 Uiso 1 1 calc R . .
C78 C 0.5495(6) 0.7550(4) 0.6768(3) 0.072(2) Uani 1 1 d . . .
H78 H 0.6087 0.7498 0.6800 0.087 Uiso 1 1 calc R . .
C79 C 0.5278(4) 0.8116(3) 0.7003(2) 0.0382(12) Uani 1 1 d . . .
H79 H 0.5705 0.8506 0.7214 0.046 Uiso 1 1 calc R . .
C80 C 0.4321(4) 0.7945(2) 0.6845(2) 0.0394(12) Uani 1 1 d . . .
H80 H 0.3984 0.8206 0.6954 0.047 Uiso 1 1 calc R . .
C81 C 0.3908(6) 0.7347(3) 0.6508(3) 0.073(2) Uani 1 1 d . . .
H81 H 0.3260 0.7149 0.6329 0.087 Uiso 1 1 calc R . .
C82 C 0.4583(7) 0.7103(3) 0.6480(3) 0.068(2) Uani 1 1 d . . .
H82 H 0.4483 0.6689 0.6296 0.082 Uiso 1 1 calc R . .
C83 C 0.4375(4) 0.8787(2) 0.4185(2) 0.0332(11) Uani 1 1 d . . .
C84 C 0.3785(5) 0.9138(3) 0.4288(3) 0.0579(17) Uani 1 1 d . . .
H84 H 0.3442 0.9053 0.4535 0.069 Uiso 1 1 calc R . .
C85 C 0.3724(6) 0.9628(3) 0.4007(4) 0.086(3) Uani 1 1 d . . .
H85 H 0.3330 0.9867 0.4067 0.103 Uiso 1 1 calc R . .
C86 C 0.4239(7) 0.9756(3) 0.3644(3) 0.079(3) Uani 1 1 d . . .
H86 H 0.4180 1.0075 0.3455 0.095 Uiso 1 1 calc R . .
C87 C 0.4832(6) 0.9420(2) 0.3560(3) 0.0616(19) Uani 1 1 d . . .
H87 H 0.5194 0.9518 0.3325 0.074 Uiso 1 1 calc R . .
C88 C 0.4895(4) 0.8934(2) 0.3824(2) 0.0427(14) Uani 1 1 d . . .
H88 H 0.5294 0.8701 0.3759 0.051 Uiso 1 1 calc R . .
Ti5 Ti 0.24346(5) 0.98966(3) 0.95808(3) 0.01566(14) Uani 1 1 d . . .
Au3 Au 0.0000 1.0000 1.0000 0.01658(4) Uani 1 2 d S . .
P5 P 0.01988(7) 1.03814(5) 0.92170(4) 0.0164(2) Uani 1 1 d . . .
Cl9 Cl 0.24005(7) 1.07396(4) 1.02683(4) 0.0211(2) Uani 1 1 d . . .
Cl10 Cl 0.14698(7) 0.91150(4) 0.98418(5) 0.0217(2) Uani 1 1 d . . .
C89 C 0.1065(3) 1.01342(18) 0.89538(17) 0.0174(8) Uani 1 1 d . . .
C90 C 0.1914(3) 1.05082(19) 0.89104(17) 0.0195(8) Uani 1 1 d . . .
H90 H 0.2146 1.0941 0.9032 0.023 Uiso 1 1 calc R . .
C91 C 0.2333(3) 1.0110(2) 0.86526(18) 0.0226(9) Uani 1 1 d . . .
H91 H 0.2886 1.0233 0.8567 0.027 Uiso 1 1 calc R . .
C92 C 0.1769(3) 0.9485(2) 0.85447(19) 0.0244(9) Uani 1 1 d . . .
H92 H 0.1893 0.9127 0.8385 0.029 Uiso 1 1 calc R . .
C93 C 0.0987(3) 0.95071(19) 0.87240(17) 0.0205(8) Uani 1 1 d . . .
H93 H 0.0498 0.9163 0.8695 0.025 Uiso 1 1 calc R . .
C94 C 0.4036(3) 1.0215(2) 0.9653(2) 0.0309(11) Uani 1 1 d . . .
H94 H 0.4226 1.0529 0.9476 0.037 Uiso 1 1 calc R . .
C95 C 0.3678(3) 0.9566(2) 0.9380(2) 0.0294(10) Uani 1 1 d . . .
H95 H 0.3606 0.9377 0.8996 0.035 Uiso 1 1 calc R . .
C96 C 0.3454(3) 0.9263(2) 0.9795(2) 0.0236(9) Uani 1 1 d . . .
H96 H 0.3203 0.8835 0.9734 0.028 Uiso 1 1 calc R . .
C97 C 0.3672(3) 0.97154(19) 1.03201(19) 0.0235(9) Uani 1 1 d . . .
H97 H 0.3581 0.9641 1.0664 0.028 Uiso 1 1 calc R . .
C98 C 0.4052(3) 1.0300(2) 1.0230(2) 0.0283(10) Uani 1 1 d . . .
H98 H 0.4277 1.0679 1.0511 0.034 Uiso 1 1 calc R . .
C99 C -0.0886(3) 1.01160(18) 0.85721(18) 0.0195(8) Uani 1 1 d . . .
C100 C -0.0872(3) 0.9985(2) 0.7998(2) 0.0317(10) Uani 1 1 d . . .
H100 H -0.0299 1.0031 0.7932 0.038 Uiso 1 1 calc R . .
C101 C -0.1726(4) 0.9786(3) 0.7528(2) 0.0428(13) Uani 1 1 d . . .
H101 H -0.1723 0.9697 0.7144 0.051 Uiso 1 1 calc R . .
C102 C -0.2579(3) 0.9718(2) 0.7622(2) 0.0366(12) Uani 1 1 d . . .
H102 H -0.3147 0.9588 0.7305 0.044 Uiso 1 1 calc R . .
C103 C -0.2585(3) 0.9845(2) 0.8190(2) 0.0314(11) Uani 1 1 d . . .
H103 H -0.3159 0.9796 0.8256 0.038 Uiso 1 1 calc R . .
C104 C -0.1742(3) 1.00432(19) 0.8664(2) 0.0244(9) Uani 1 1 d . . .
H104 H -0.1752 1.0128 0.9047 0.029 Uiso 1 1 calc R . .
C105 C 0.0575(3) 1.12245(18) 0.93599(18) 0.0203(8) Uani 1 1 d . . .
C106 C 0.0676(3) 1.15883(19) 0.9906(2) 0.0245(9) Uani 1 1 d . . .
H106 H 0.0535 1.1399 1.0191 0.029 Uiso 1 1 calc R . .
C107 C 0.0990(3) 1.2236(2) 1.0020(2) 0.0301(10) Uani 1 1 d . . .
H107 H 0.1052 1.2480 1.0382 0.036 Uiso 1 1 calc R . .
C108 C 0.1207(3) 1.2518(2) 0.9605(2) 0.0337(11) Uani 1 1 d . . .
H108 H 0.1428 1.2951 0.9689 0.040 Uiso 1 1 calc R . .
C109 C 0.1099(3) 1.2161(2) 0.9062(2) 0.0340(11) Uani 1 1 d . . .
H109 H 0.1241 1.2354 0.8779 0.041 Uiso 1 1 calc R . .
C110 C 0.0779(3) 1.1514(2) 0.8937(2) 0.0254(9) Uani 1 1 d . . .
H110 H 0.0702 1.1275 0.8570 0.031 Uiso 1 1 calc R . .
Ti6 Ti 0.25622(5) 0.51316(3) 0.46820(3) 0.01984(15) Uani 1 1 d . . .
Au4 Au 0.0000 0.5000 0.5000 0.01994(5) Uani 1 2 d S . .
Cl11 Cl 0.24923(7) 0.59312(5) 0.53942(5) 0.0290(2) Uani 1 1 d . . .
Cl12 Cl 0.15598(7) 0.43277(5) 0.48956(5) 0.0273(2) Uani 1 1 d . . .
P6 P 0.02238(7) 0.54922(5) 0.42834(5) 0.0201(2) Uani 1 1 d . . .
C111 C 0.1178(3) 0.5355(2) 0.40447(19) 0.0247(9) Uani 1 1 d . . .
C112 C 0.2017(3) 0.5789(2) 0.4061(2) 0.0342(11) Uani 1 1 d . . .
H112 H 0.2204 0.6219 0.4212 0.041 Uiso 1 1 calc R . .
C113 C 0.2511(4) 0.5443(3) 0.3803(2) 0.0410(13) Uani 1 1 d . . .
H113 H 0.3080 0.5610 0.3748 0.049 Uiso 1 1 calc R . .
C114 C 0.2009(4) 0.4811(3) 0.3646(2) 0.0382(12) Uani 1 1 d . . .
H114 H 0.2191 0.4484 0.3478 0.046 Uiso 1 1 calc R . .
C115 C 0.1186(3) 0.4756(2) 0.37839(19) 0.0303(10) Uani 1 1 d . . .
H115 H 0.0716 0.4385 0.3715 0.036 Uiso 1 1 calc R . .
C116 C 0.4167(3) 0.5406(2) 0.4757(2) 0.0361(12) Uani 1 1 d . . .
H116 H 0.4382 0.5716 0.4582 0.043 Uiso 1 1 calc R . .
C117 C 0.3781(3) 0.4767(2) 0.4486(2) 0.0357(11) Uani 1 1 d . . .
H117 H 0.3704 0.4576 0.4101 0.043 Uiso 1 1 calc R . .
C118 C 0.3534(3) 0.4464(2) 0.4894(2) 0.0326(11) Uani 1 1 d . . .
H118 H 0.3267 0.4038 0.4830 0.039 Uiso 1 1 calc R . .
C119 C 0.3761(3) 0.4922(2) 0.5421(2) 0.0296(10) Uani 1 1 d . . .
H119 H 0.3656 0.4853 0.5763 0.035 Uiso 1 1 calc R . .
C120 C 0.4171(3) 0.5497(2) 0.5333(2) 0.0338(11) Uani 1 1 d . . .
H120 H 0.4408 0.5877 0.5614 0.041 Uiso 1 1 calc R . .
C121 C -0.0807(3) 0.51981(19) 0.36118(19) 0.0232(9) Uani 1 1 d . . .
C122 C -0.1675(3) 0.4920(2) 0.3657(2) 0.0312(10) Uani 1 1 d . . .
H122 H -0.1715 0.4896 0.4024 0.037 Uiso 1 1 calc R . .
C123 C -0.2490(4) 0.4677(2) 0.3152(2) 0.0405(12) Uani 1 1 d . . .
H123 H -0.3072 0.4491 0.3183 0.049 Uiso 1 1 calc R . .
C124 C -0.2426(4) 0.4714(2) 0.2612(2) 0.0446(14) Uani 1 1 d . . .
H124 H -0.2967 0.4554 0.2276 0.053 Uiso 1 1 calc R . .
C125 C -0.1577(4) 0.4984(3) 0.2562(2) 0.0453(14) Uani 1 1 d . . .
H125 H -0.1546 0.5008 0.2193 0.054 Uiso 1 1 calc R . .
C126 C -0.0752(4) 0.5225(2) 0.3059(2) 0.0333(11) Uani 1 1 d . . .
H126 H -0.0172 0.5402 0.3021 0.040 Uiso 1 1 calc R . .
C127 C 0.0445(3) 0.63347(19) 0.44953(19) 0.0220(9) Uani 1 1 d . . .
C128 C 0.0352(3) 0.6680(2) 0.4077(2) 0.0293(10) Uani 1 1 d . . .
H128 H 0.0192 0.6486 0.3681 0.035 Uiso 1 1 calc R . .
C129 C 0.0499(3) 0.7318(2) 0.4255(2) 0.0387(12) Uani 1 1 d . . .
H129 H 0.0443 0.7552 0.3976 0.046 Uiso 1 1 calc R . .
C130 C 0.0729(3) 0.7607(2) 0.4842(2) 0.0349(12) Uani 1 1 d . . .
H130 H 0.0832 0.8035 0.4958 0.042 Uiso 1 1 calc R . .
C131 C 0.0806(3) 0.7263(2) 0.5257(2) 0.0335(11) Uani 1 1 d . . .
H131 H 0.0951 0.7457 0.5652 0.040 Uiso 1 1 calc R . .
C132 C 0.0665(3) 0.6624(2) 0.5085(2) 0.0275(10) Uani 1 1 d . . .
H132 H 0.0717 0.6390 0.5364 0.033 Uiso 1 1 calc R . .
P7 P 0.91635(7) 0.67351(5) 0.20929(5) 0.0198(2) Uani 1 1 d . . .
F1 F 0.94823(18) 0.69198(13) 0.27998(11) 0.0323(6) Uani 1 1 d . . .
F2 F 0.82958(18) 0.61756(13) 0.20558(13) 0.0378(7) Uani 1 1 d . . .
F3 F 0.98204(18) 0.62847(11) 0.21289(11) 0.0305(6) Uani 1 1 d . . .
F4 F 0.88471(18) 0.65636(11) 0.13910(11) 0.0284(6) Uani 1 1 d . . .
F5 F 1.00392(17) 0.73052(11) 0.21349(11) 0.0301(6) Uani 1 1 d . . .
F6 F 0.85177(18) 0.71975(12) 0.20695(11) 0.0319(6) Uani 1 1 d . . .
P8 P 0.68007(13) 0.61135(7) 0.75065(7) 0.0502(4) Uani 1 1 d . . .
F7 F 0.7535(3) 0.63748(19) 0.81743(17) 0.0765(12) Uani 1 1 d . . .
F8 F 0.5957(3) 0.59249(17) 0.77514(18) 0.0726(11) Uani 1 1 d . . .
F9 F 0.6950(4) 0.54541(17) 0.7504(2) 0.0924(15) Uani 1 1 d . . .
F10 F 0.6113(4) 0.5891(3) 0.6860(2) 0.1181(19) Uani 1 1 d . . .
F11 F 0.7673(3) 0.63115(19) 0.72826(18) 0.0771(13) Uani 1 1 d . . .
F12 F 0.6684(3) 0.67907(18) 0.7539(2) 0.0815(13) Uani 1 1 d . . .
P9 P 0.42030(10) 0.96357(6) 0.76759(6) 0.0299(8) Uani 0.70 1 d PG A 1
F13 F 0.50303(13) 0.96474(16) 0.74200(11) 0.0427(11) Uani 0.70 1 d PGU A 1
F14 F 0.33758(15) 0.96239(17) 0.79318(11) 0.093(2) Uani 0.70 1 d PGU A 1
F15 F 0.4008(3) 1.01978(10) 0.74131(11) 0.0700(18) Uani 0.70 1 d PGU A 1
F16 F 0.4398(3) 0.90736(8) 0.79387(11) 0.079(2) Uani 0.70 1 d PGU A 1
F17 F 0.49300(16) 1.01087(9) 0.82655(8) 0.0425(13) Uani 0.70 1 d PGU A 1
F18 F 0.34761(14) 0.91627(11) 0.70863(8) 0.051(2) Uani 0.70 1 d PGU A 1
P9A P 0.41185(10) 0.95826(6) 0.77284(6) 0.029(2) Uani 0.30 1 d PG A 2
F13A F 0.4797(2) 0.91714(11) 0.79049(12) 0.073(5) Uani 0.30 1 d PGU A 2
F14A F 0.3440(2) 0.99939(15) 0.75518(12) 0.081(5) Uani 0.30 1 d PGU A 2
F15A F 0.47883(18) 0.99219(12) 0.74263(9) 0.109(6) Uani 0.30 1 d PGU A 2
F16A F 0.3449(2) 0.92434(16) 0.80304(11) 0.057(3) Uani 0.30 1 d PGU A 2
F17A F 0.47032(18) 1.00882(10) 0.83282(7) 0.040(3) Uani 0.30 1 d PGU A 2
F18A F 0.35337(15) 0.90771(10) 0.71285(8) 0.062(6) Uani 0.30 1 d PGU A 2
C133 C 0.9483(4) 0.5776(2) 0.8033(3) 0.0550(16) Uani 1 1 d . . .
H13A H 0.9004 0.5993 0.7994 0.066 Uiso 1 1 calc R . .
H13B H 0.9825 0.5847 0.8451 0.066 Uiso 1 1 calc R . .
Cl13 Cl 1.02647(15) 0.60885(8) 0.77041(9) 0.0793(6) Uani 1 1 d . . .
Cl14 Cl 0.89160(12) 0.49753(7) 0.77323(7) 0.0567(4) Uani 1 1 d . . .
C134 C 0.2443(5) 0.4663(3) 0.1145(3) 0.0530(15) Uani 1 1 d . . .
H13C H 0.2974 0.4532 0.1356 0.064 Uiso 1 1 calc R . .
H13D H 0.1933 0.4534 0.1296 0.064 Uiso 1 1 calc R . .
Cl15 Cl 0.27924(9) 0.54775(6) 0.12728(7) 0.0496(3) Uani 1 1 d . . .
Cl16 Cl 0.20590(14) 0.42977(9) 0.03936(9) 0.0818(6) Uani 1 1 d . . .
C135 C 1.1351(5) 0.7236(3) 0.7186(3) 0.076(2) Uani 1 1 d . . .
H13E H 1.1482 0.7146 0.7570 0.091 Uiso 1 1 calc R . .
H13F H 1.0715 0.7278 0.7064 0.091 Uiso 1 1 calc R . .
Cl17 Cl 1.13873(13) 0.66126(9) 0.66860(7) 0.0676(5) Uani 1 1 d . . .
Cl18 Cl 1.21589(11) 0.79415(8) 0.72480(8) 0.0640(4) Uani 1 1 d . . .
C136 C 0.1270(5) 0.9313(3) 0.6854(4) 0.077(2) Uani 1 1 d . . .
H13G H 0.1539 0.9439 0.6566 0.093 Uiso 1 1 calc R . .
H13H H 0.1769 0.9248 0.7165 0.093 Uiso 1 1 calc R . .
Cl19 Cl 0.03810(17) 0.86142(9) 0.65209(11) 0.1056(9) Uani 1 1 d . . .
Cl20 Cl 0.08942(12) 0.99219(8) 0.71575(7) 0.0645(4) Uani 1 1 d . . .
C137 C 0.8066(6) 0.8159(4) 0.7686(5) 0.129(5) Uani 1 1 d . . .
H13I H 0.7781 0.7711 0.7551 0.155 Uiso 1 1 calc R . .
H13J H 0.7592 0.8352 0.7508 0.155 Uiso 1 1 calc R . .
Cl21 Cl 0.83989(15) 0.83906(8) 0.84739(14) 0.1007(9) Uani 1 1 d . . .
Cl22 Cl 0.90070(14) 0.83646(8) 0.74563(9) 0.0870(7) Uani 1 1 d . . .
C138 C 0.2492(7) 0.0336(4) 0.5681(6) 0.141(5) Uani 1 1 d . . .
H13K H 0.3063 0.0589 0.5647 0.169 Uiso 1 1 calc R . .
H13L H 0.1963 0.0385 0.5380 0.169 Uiso 1 1 calc R . .
Cl23 Cl 0.2450(2) 0.06468(11) 0.62669(12) 0.1008(8) Uani 1 1 d . . .
Cl24 Cl 0.24820(15) -0.04314(10) 0.54687(12) 0.0976(7) Uani 1 1 d . . .
Cl25 Cl 0.03631(16) 0.13409(10) 0.64906(13) 0.0678(7) Uani 0.70 1 d PG B 1
Cl26 Cl -0.14010(15) 0.11606(12) 0.67169(14) 0.0746(8) Uani 0.70 1 d PG B 1
C139 C -0.01746(17) 0.1327(5) 0.70231(10) 0.082(4) Uani 0.70 1 d PG B 1
H13M H 0.0083 0.1729 0.7308 0.099 Uiso 0.70 1 calc PR B 1
H13N H -0.0028 0.1014 0.7230 0.099 Uiso 0.70 1 calc PR B 1
Cl27 Cl -0.0825(7) 0.1209(2) 0.6065(2) 0.103(3) Uani 0.30 1 d PG C 2
Cl28 Cl -0.0727(6) 0.1029(3) 0.7217(2) 0.0730(18) Uani 0.30 1 d PG C 2
C140 C -0.038(2) 0.1548(6) 0.6820(3) 0.14(2) Uani 0.30 1 d PG C 2
H14A H -0.0603 0.1908 0.6898 0.172 Uiso 0.30 1 calc PR C 2
H14B H 0.0308 0.1693 0.6951 0.172 Uiso 0.30 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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'
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
C3 Ti1 Cl2 104.51(11) . .
C3 Ti1 Cl1 134.89(11) . .
Cl2 Ti1 Cl1 96.88(4) . .
C3 Ti1 C7 85.80(16) . .
Cl2 Ti1 C7 89.07(12) . .
Cl1 Ti1 C7 134.37(13) . .
C3 Ti1 C9 102.44(16) . .
Cl2 Ti1 C9 134.51(13) . .
Cl1 Ti1 C9 89.10(13) . .
C7 Ti1 C9 57.18(17) . .
C3 Ti1 C4 35.07(14) . .
Cl2 Ti1 C4 134.41(11) . .
Cl1 Ti1 C4 104.67(11) . .
C7 Ti1 C4 102.72(16) . .
C9 Ti1 C4 86.11(17) . .
C3 Ti1 C8 76.01(15) . .
Cl2 Ti1 C8 123.38(12) . .
Cl1 Ti1 C8 122.99(12) . .
C7 Ti1 C8 34.42(16) . .
C9 Ti1 C8 34.00(16) . .
C4 Ti1 C8 76.19(16) . .
C3 Ti1 C6 120.27(17) . .
Cl2 Ti1 C6 78.08(13) . .
Cl1 Ti1 C6 102.63(15) . .
C7 Ti1 C6 34.63(18) . .
C9 Ti1 C6 56.68(18) . .
C4 Ti1 C6 132.90(16) . .
C8 Ti1 C6 56.76(16) . .
C3 Ti1 C10 132.30(16) . .
Cl2 Ti1 C10 103.40(14) . .
Cl1 Ti1 C10 77.87(13) . .
C7 Ti1 C10 56.84(18) . .
C9 Ti1 C10 34.11(17) . .
C4 Ti1 C10 120.04(17) . .
C8 Ti1 C10 56.34(17) . .
C6 Ti1 C10 33.68(19) . .
C3 Ti1 C2 33.92(13) . .
Cl2 Ti1 C2 77.38(10) . .
Cl1 Ti1 C2 120.13(10) . .
C7 Ti1 C2 105.35(16) . .
C9 Ti1 C2 136.36(16) . .
C4 Ti1 C2 57.04(14) . .
C8 Ti1 C2 107.81(15) . .
C6 Ti1 C2 132.55(18) . .
C10 Ti1 C2 161.94(16) . .
C3 Ti1 C5 57.18(14) . .
Cl2 Ti1 C5 118.97(10) . .
Cl1 Ti1 C5 77.71(11) . .
C7 Ti1 C5 136.89(16) . .
C9 Ti1 C5 106.40(16) . .
C4 Ti1 C5 34.20(14) . .
C8 Ti1 C5 108.40(15) . .
C6 Ti1 C5 162.91(16) . .
C10 Ti1 C5 132.96(17) . .
C2 Ti1 C5 56.55(14) . .
C3 Ti1 C1 56.93(13) . .
Cl2 Ti1 C1 85.34(10) . .
Cl1 Ti1 C1 86.48(9) . .
C7 Ti1 C1 139.16(16) . .
C9 Ti1 C1 140.14(16) . .
C4 Ti1 C1 57.08(14) . .
C8 Ti1 C1 130.58(15) . .
C6 Ti1 C1 161.86(17) . .
C10 Ti1 C1 162.80(16) . .
C2 Ti1 C1 34.06(13) . .
C5 Ti1 C1 34.15(13) . .
Cl3 Ti2 Cl4 97.11(4) . .
Cl3 Ti2 C26 108.42(13) . .
Cl4 Ti2 C26 132.76(13) . .
Cl3 Ti2 C31 97.54(12) . .
Cl4 Ti2 C31 136.15(13) . .
C26 Ti2 C31 79.83(17) . .
Cl3 Ti2 C29 128.87(12) . .
Cl4 Ti2 C29 81.57(13) . .
C26 Ti2 C29 109.14(17) . .
C31 Ti2 C29 57.35(17) . .
Cl3 Ti2 C28 94.21(12) . .
Cl4 Ti2 C28 80.64(13) . .
C26 Ti2 C28 133.90(16) . .
C31 Ti2 C28 57.24(18) . .
C29 Ti2 C28 34.83(16) . .
Cl3 Ti2 C25 134.80(13) . .
Cl4 Ti2 C25 100.66(13) . .
C26 Ti2 C25 34.65(17) . .
C31 Ti2 C25 97.66(17) . .
C29 Ti2 C25 94.85(16) . .
C28 Ti2 C25 129.46(16) . .
Cl3 Ti2 C30 131.31(12) . .
Cl4 Ti2 C30 113.47(12) . .
C26 Ti2 C30 78.12(16) . .
C31 Ti2 C30 34.60(16) . .
C29 Ti2 C30 34.27(16) . .
C28 Ti2 C30 57.32(16) . .
C25 Ti2 C30 77.20(16) . .
Cl3 Ti2 C32 77.33(12) . .
Cl4 Ti2 C32 111.79(14) . .
C26 Ti2 C32 112.21(17) . .
C31 Ti2 C32 34.18(17) . .
C29 Ti2 C32 56.94(16) . .
C28 Ti2 C32 34.04(17) . .
C25 Ti2 C32 131.03(16) . .
C30 Ti2 C32 56.84(16) . .
Cl3 Ti2 C27 78.45(12) . .
Cl4 Ti2 C27 123.73(11) . .
C26 Ti2 C27 34.16(15) . .
C31 Ti2 C27 99.66(16) . .
C29 Ti2 C27 143.08(16) . .
C28 Ti2 C27 155.01(17) . .
C25 Ti2 C27 57.12(17) . .
C30 Ti2 C27 110.21(16) . .
C32 Ti2 C27 121.30(17) . .
Cl3 Ti2 C24 114.70(11) . .
Cl4 Ti2 C24 76.72(11) . .
C26 Ti2 C24 56.72(16) . .
C31 Ti2 C24 131.52(16) . .
C29 Ti2 C24 114.58(15) . .
C28 Ti2 C24 144.99(16) . .
C25 Ti2 C24 34.09(14) . .
C30 Ti2 C24 108.83(15) . .
C32 Ti2 C24 165.03(16) . .
C27 Ti2 C24 56.51(16) . .
Cl3 Ti2 C23 82.27(10) . .
Cl4 Ti2 C23 89.43(10) . .
C26 Ti2 C23 56.91(14) . .
C31 Ti2 C23 133.44(16) . .
C29 Ti2 C23 148.28(15) . .
C28 Ti2 C23 169.00(16) . .
C25 Ti2 C23 56.89(14) . .
C30 Ti2 C23 132.15(15) . .
C32 Ti2 C23 152.03(17) . .
C27 Ti2 C23 34.33(14) . .
C24 Ti2 C23 33.81(14) . .
P2 Au1 P1 175.03(4) . .
C1 P1 C11 103.24(18) . .
C1 P1 C17 103.68(17) . .
C11 P1 C17 107.38(18) . .
C1 P1 Au1 117.76(13) . .
C11 P1 Au1 113.25(13) . .
C17 P1 Au1 110.60(13) . .
C23 P2 C33 104.06(18) . .
C23 P2 C39 104.2(2) . .
C33 P2 C39 104.69(19) . .
C23 P2 Au1 116.30(14) . .
C33 P2 Au1 110.74(14) . .
C39 P2 Au1 115.55(14) . .
C2 C1 C5 106.9(3) . .
C2 C1 P1 126.7(3) . .
C5 C1 P1 126.4(3) . .
C2 C1 Ti1 72.0(2) . .
C5 C1 Ti1 72.0(2) . .
P1 C1 Ti1 122.58(19) . .
C3 C2 C1 108.7(4) . .
C3 C2 Ti1 70.7(2) . .
C1 C2 Ti1 74.0(2) . .
C3 C2 H2 125.7 . .
C1 C2 H2 125.7 . .
Ti1 C2 H2 121.4 . .
C2 C3 C4 108.4(4) . .
C2 C3 Ti1 75.4(2) . .
C4 C3 Ti1 72.9(2) . .
C2 C3 H3 125.8 . .
C4 C3 H3 125.8 . .
Ti1 C3 H3 117.8 . .
C5 C4 C3 107.6(4) . .
C5 C4 Ti1 74.9(2) . .
C3 C4 Ti1 72.0(2) . .
C5 C4 H4 126.2 . .
C3 C4 H4 126.2 . .
Ti1 C4 H4 118.8 . .
C4 C5 C1 108.3(4) . .
C4 C5 Ti1 70.9(2) . .
C1 C5 Ti1 73.8(2) . .
C4 C5 H5 125.8 . .
C1 C5 H5 125.8 . .
Ti1 C5 H5 121.1 . .
C10 C6 C7 107.7(4) . .
C10 C6 Ti1 73.2(3) . .
C7 C6 Ti1 71.4(3) . .
C10 C6 H6 126.1 . .
C7 C6 H6 126.1 . .
Ti1 C6 H6 121.0 . .
C8 C7 C6 107.1(4) . .
C8 C7 Ti1 73.2(3) . .
C6 C7 Ti1 74.0(3) . .
C8 C7 H7 126.4 . .
C6 C7 H7 126.4 . .
Ti1 C7 H7 118.4 . .
C9 C8 C7 108.6(4) . .
C9 C8 Ti1 72.8(3) . .
C7 C8 Ti1 72.4(3) . .
C9 C8 H8 125.7 . .
C7 C8 H8 125.7 . .
Ti1 C8 H8 120.9 . .
C8 C9 C10 108.0(5) . .
C8 C9 Ti1 73.2(3) . .
C10 C9 Ti1 74.1(3) . .
C8 C9 H9 126.0 . .
C10 C9 H9 126.0 . .
Ti1 C9 H9 118.6 . .
C6 C10 C9 108.5(5) . .
C6 C10 Ti1 73.1(3) . .
C9 C10 Ti1 71.8(3) . .
C6 C10 H10 125.7 . .
C9 C10 H10 125.7 . .
Ti1 C10 H10 121.1 . .
C12 C11 C16 119.1(4) . .
C12 C11 P1 118.8(3) . .
C16 C11 P1 122.1(3) . .
C11 C12 C13 120.2(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 120.2(4) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C15 C14 C13 119.9(4) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 120.3(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C11 120.2(4) . .
C15 C16 H16 119.9 . .
C11 C16 H16 119.9 . .
C22 C17 C18 118.9(4) . .
C22 C17 P1 123.2(3) . .
C18 C17 P1 117.9(3) . .
C19 C18 C17 120.4(4) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C20 120.3(4) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 119.7(4) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C20 C21 C22 120.2(4) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 C17 120.5(4) . .
C21 C22 H22 119.7 . .
C17 C22 H22 119.7 . .
C24 C23 C27 107.3(4) . .
C24 C23 P2 124.7(3) . .
C27 C23 P2 128.0(3) . .
C24 C23 Ti2 73.0(2) . .
C27 C23 Ti2 71.7(2) . .
P2 C23 Ti2 121.81(19) . .
C25 C24 C23 108.5(4) . .
C25 C24 Ti2 70.8(2) . .
C23 C24 Ti2 73.2(2) . .
C25 C24 H24 125.8 . .
C23 C24 H24 125.8 . .
Ti2 C24 H24 121.9 . .
C24 C25 C26 107.6(4) . .
C24 C25 Ti2 75.1(2) . .
C26 C25 Ti2 72.0(2) . .
C24 C25 H25 126.2 . .
C26 C25 H25 126.2 . .
Ti2 C25 H25 118.6 . .
C27 C26 C25 108.8(4) . .
C27 C26 Ti2 74.7(2) . .
C25 C26 Ti2 73.3(2) . .
C27 C26 H26 125.6 . .
C25 C26 H26 125.6 . .
Ti2 C26 H26 118.3 . .
C26 C27 C23 107.8(4) . .
C26 C27 Ti2 71.1(3) . .
C23 C27 Ti2 73.9(2) . .
C26 C27 H27 126.1 . .
C23 C27 H27 126.1 . .
Ti2 C27 H27 120.6 . .
C32 C28 C29 107.6(4) . .
C32 C28 Ti2 73.9(3) . .
C29 C28 Ti2 72.5(2) . .
C32 C28 H28 126.2 . .
C29 C28 H28 126.2 . .
Ti2 C28 H28 119.3 . .
C30 C29 C28 108.0(4) . .
C30 C29 Ti2 73.3(3) . .
C28 C29 Ti2 72.7(2) . .
C30 C29 H29 126.0 . .
C28 C29 H29 126.0 . .
Ti2 C29 H29 119.8 . .
C29 C30 C31 107.8(4) . .
C29 C30 Ti2 72.4(3) . .
C31 C30 Ti2 72.1(3) . .
C29 C30 H30 126.1 . .
C31 C30 H30 126.1 . .
Ti2 C30 H30 121.2 . .
C32 C31 C30 108.0(5) . .
C32 C31 Ti2 74.1(3) . .
C30 C31 Ti2 73.3(2) . .
C32 C31 H31 126.0 . .
C30 C31 H31 126.0 . .
Ti2 C31 H31 118.4 . .
C28 C32 C31 108.5(4) . .
C28 C32 Ti2 72.0(2) . .
C31 C32 Ti2 71.7(2) . .
C28 C32 H32 125.7 . .
C31 C32 H32 125.7 . .
Ti2 C32 H32 122.2 . .
C34 C33 C38 119.0(4) . .
C34 C33 P2 118.2(3) . .
C38 C33 P2 122.8(3) . .
C35 C34 C33 120.4(4) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C36 C35 C34 119.9(4) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 120.5(4) . .
C35 C36 H36 119.8 . .
C37 C36 H36 119.8 . .
C38 C37 C36 120.0(4) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C33 120.2(4) . .
C37 C38 H38 119.9 . .
C33 C38 H38 119.9 . .
C44 C39 C40 119.8(4) . .
C44 C39 P2 119.2(3) . .
C40 C39 P2 121.0(3) . .
C41 C40 C39 119.6(4) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C42 C41 C40 120.4(4) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C43 C42 C41 119.6(5) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C42 C43 C44 120.7(5) . .
C42 C43 H43 119.6 . .
C44 C43 H43 119.6 . .
C43 C44 C39 119.9(4) . .
C43 C44 H44 120.0 . .
C39 C44 H44 120.0 . .
C53 Ti3 Cl6 135.17(16) . .
C53 Ti3 C52 34.9(2) . .
Cl6 Ti3 C52 114.0(2) . .
C53 Ti3 C48 98.8(2) . .
Cl6 Ti3 C48 101.43(13) . .
C52 Ti3 C48 77.07(18) . .
C53 Ti3 Cl5 96.5(2) . .
Cl6 Ti3 Cl5 96.61(5) . .
C52 Ti3 Cl5 130.8(2) . .
C48 Ti3 Cl5 135.17(13) . .
C53 Ti3 C51 57.3(2) . .
Cl6 Ti3 C51 81.75(16) . .
C52 Ti3 C51 34.0(2) . .
C48 Ti3 C51 93.54(18) . .
Cl5 Ti3 C51 129.72(14) . .
C53 Ti3 C47 81.88(19) . .
Cl6 Ti3 C47 133.04(13) . .
C52 Ti3 C47 78.95(19) . .
C48 Ti3 C47 34.74(17) . .
Cl5 Ti3 C47 107.92(13) . .
C51 Ti3 C47 109.16(18) . .
C53 Ti3 C50 56.29(19) . .
Cl6 Ti3 C50 79.83(13) . .
C52 Ti3 C50 56.20(19) . .
C48 Ti3 C50 127.49(18) . .
Cl5 Ti3 C50 95.83(14) . .
C51 Ti3 C50 34.11(18) . .
C47 Ti3 C50 134.08(17) . .
C53 Ti3 C54 34.2(2) . .
Cl6 Ti3 C54 109.10(15) . .
C52 Ti3 C54 56.6(2) . .
C48 Ti3 C54 131.63(19) . .
Cl5 Ti3 C54 77.79(15) . .
C51 Ti3 C54 56.3(2) . .
C47 Ti3 C54 114.79(19) . .
C50 Ti3 C54 32.99(18) . .
C53 Ti3 C49 132.8(2) . .
Cl6 Ti3 C49 76.83(12) . .
C52 Ti3 C49 108.53(19) . .
C48 Ti3 C49 34.14(15) . .
Cl5 Ti3 C49 115.66(11) . .
C51 Ti3 C49 112.78(18) . .
C47 Ti3 C49 56.60(16) . .
C50 Ti3 C49 142.44(18) . .
C54 Ti3 C49 165.13(18) . .
C53 Ti3 C46 101.91(18) . .
Cl6 Ti3 C46 122.66(11) . .
C52 Ti3 C46 111.0(2) . .
C48 Ti3 C46 56.98(17) . .
Cl5 Ti3 C46 78.71(11) . .
C51 Ti3 C46 142.97(18) . .
C47 Ti3 C46 33.87(15) . .
C50 Ti3 C46 157.15(17) . .
C54 Ti3 C46 124.87(18) . .
C49 Ti3 C46 56.21(16) . .
C53 Ti3 C45 135.50(18) . .
Cl6 Ti3 C45 88.62(11) . .
C52 Ti3 C45 132.43(17) . .
C48 Ti3 C45 57.03(15) . .
Cl5 Ti3 C45 83.03(10) . .
C51 Ti3 C45 146.57(17) . .
C47 Ti3 C45 56.72(14) . .
C50 Ti3 C45 168.20(16) . .
C54 Ti3 C45 155.11(18) . .
C49 Ti3 C45 33.85(14) . .
C46 Ti3 C45 34.09(14) . .
Cl7 Ti4 Cl8 96.98(5) . .
Cl7 Ti4 C75 135.75(16) . .
Cl8 Ti4 C75 96.9(2) . .
Cl7 Ti4 C76 112.5(2) . .
Cl8 Ti4 C76 129.9(2) . .
C75 Ti4 C76 34.4(3) . .
Cl7 Ti4 C79 129.55(14) . .
Cl8 Ti4 C79 82.00(13) . .
C75 Ti4 C79 93.9(2) . .
C76 Ti4 C79 105.60(19) . .
Cl7 Ti4 C81 99.24(17) . .
Cl8 Ti4 C81 137.1(2) . .
C75 Ti4 C81 98.5(3) . .
C76 Ti4 C81 78.4(3) . .
C79 Ti4 C81 57.3(2) . .
Cl7 Ti4 C78 93.13(18) . .
Cl8 Ti4 C78 82.6(2) . .
C75 Ti4 C78 130.3(2) . .
C76 Ti4 C78 132.0(2) . .
C79 Ti4 C78 36.5(2) . .
C81 Ti4 C78 57.2(3) . .
Cl7 Ti4 C82 78.95(17) . .
Cl8 Ti4 C82 116.0(2) . .
C75 Ti4 C82 129.9(3) . .
C76 Ti4 C82 109.0(3) . .
C79 Ti4 C82 57.7(2) . .
C81 Ti4 C82 32.0(3) . .
C78 Ti4 C82 35.1(3) . .
Cl7 Ti4 C80 131.48(13) . .
Cl8 Ti4 C80 113.14(14) . .
C75 Ti4 C80 79.1(2) . .
C76 Ti4 C80 76.6(2) . .
C79 Ti4 C80 33.27(18) . .
C81 Ti4 C80 33.58(19) . .
C78 Ti4 C80 56.6(2) . .
C82 Ti4 C80 54.2(2) . .
Cl7 Ti4 C77 80.55(16) . .
Cl8 Ti4 C77 125.95(15) . .
C75 Ti4 C77 57.5(2) . .
C76 Ti4 C77 34.48(19) . .
C79 Ti4 C77 139.30(18) . .
C81 Ti4 C77 95.8(3) . .
C78 Ti4 C77 151.1(3) . .
C82 Ti4 C77 116.3(3) . .
C80 Ti4 C77 107.51(18) . .
Cl7 Ti4 C74 111.85(12) . .
Cl8 Ti4 C74 76.35(17) . .
C75 Ti4 C74 33.8(2) . .
C76 Ti4 C74 55.6(3) . .
C79 Ti4 C74 116.68(18) . .
C81 Ti4 C74 131.3(3) . .
C78 Ti4 C74 148.9(3) . .
C82 Ti4 C74 163.3(3) . .
C80 Ti4 C74 111.70(18) . .
C77 Ti4 C74 56.0(2) . .
Cl7 Ti4 C73 80.42(12) . .
Cl8 Ti4 C73 91.97(13) . .
C75 Ti4 C73 57.29(18) . .
C76 Ti4 C73 56.72(18) . .
C79 Ti4 C73 149.84(18) . .
C81 Ti4 C73 129.7(3) . .
C78 Ti4 C73 171.08(18) . .
C82 Ti4 C73 146.9(2) . .
C80 Ti4 C73 132.30(18) . .
C77 Ti4 C73 34.07(17) . .
C74 Ti4 C73 33.84(17) . .
P3 Au2 P4 176.32(4) . .
C45 P3 C61 105.6(2) . .
C45 P3 C55 104.72(19) . .
C61 P3 C55 102.03(19) . .
C45 P3 Au2 116.79(14) . .
C61 P3 Au2 115.33(14) . .
C55 P3 Au2 110.85(15) . .
C73 P4 C67 106.0(2) . .
C73 P4 C83 103.4(2) . .
C67 P4 C83 103.0(2) . .
C73 P4 Au2 116.30(15) . .
C67 P4 Au2 113.53(14) . .
C83 P4 Au2 113.23(17) . .
C49 C45 C46 106.7(4) . .
C49 C45 P3 126.0(3) . .
C46 C45 P3 127.3(3) . .
C49 C45 Ti3 71.8(2) . .
C46 C45 Ti3 72.4(2) . .
P3 C45 Ti3 122.71(19) . .
C47 C46 C45 108.1(4) . .
C47 C46 Ti3 71.0(3) . .
C45 C46 Ti3 73.5(2) . .
C47 C46 H46 125.9 . .
C45 C46 H46 125.9 . .
Ti3 C46 H46 121.3 . .
C46 C47 C48 108.6(4) . .
C46 C47 Ti3 75.1(2) . .
C48 C47 Ti3 72.1(3) . .
C46 C47 H47 125.7 . .
C48 C47 H47 125.7 . .
Ti3 C47 H47 118.9 . .
C49 C48 C47 107.3(4) . .
C49 C48 Ti3 74.7(2) . .
C47 C48 Ti3 73.1(3) . .
C49 C48 H48 126.3 . .
C47 C48 H48 126.3 . .
Ti3 C48 H48 117.9 . .
C48 C49 C45 109.3(4) . .
C48 C49 Ti3 71.1(3) . .
C45 C49 Ti3 74.4(2) . .
C48 C49 H49 125.4 . .
C45 C49 H49 125.4 . .
Ti3 C49 H49 120.8 . .
C54 C50 C51 109.6(5) . .
C54 C50 Ti3 73.9(3) . .
C51 C50 Ti3 72.5(3) . .
C54 C50 H50 125.2 . .
C51 C50 H50 125.2 . .
Ti3 C50 H50 120.1 . .
C52 C51 C50 106.9(6) . .
C52 C51 Ti3 72.4(3) . .
C50 C51 Ti3 73.3(3) . .
C52 C51 H51 126.6 . .
C50 C51 H51 126.6 . .
Ti3 C51 H51 119.6 . .
C51 C52 C53 108.2(5) . .
C51 C52 Ti3 73.6(3) . .
C53 C52 Ti3 72.1(3) . .
C51 C52 H52 125.9 . .
C53 C52 H52 125.9 . .
Ti3 C52 H52 120.2 . .
C54 C53 C52 106.9(5) . .
C54 C53 Ti3 74.7(3) . .
C52 C53 Ti3 73.0(3) . .
C54 C53 H53 126.6 . .
C52 C53 H53 126.6 . .
Ti3 C53 H53 117.9 . .
C50 C54 C53 108.4(6) . .
C50 C54 Ti3 73.2(3) . .
C53 C54 Ti3 71.1(3) . .
C50 C54 H54 125.8 . .
C53 C54 H54 125.8 . .
Ti3 C54 H54 121.6 . .
C60 C55 C56 119.1(4) . .
C60 C55 P3 123.6(3) . .
C56 C55 P3 117.1(3) . .
C57 C56 C55 119.9(5) . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C58 C57 C56 120.7(5) . .
C58 C57 H57 119.7 . .
C56 C57 H57 119.7 . .
C57 C58 C59 119.7(4) . .
C57 C58 H58 120.1 . .
C59 C58 H58 120.1 . .
C58 C59 C60 120.6(4) . .
C58 C59 H59 119.7 . .
C60 C59 H59 119.7 . .
C59 C60 C55 120.0(4) . .
C59 C60 H60 120.0 . .
C55 C60 H60 120.0 . .
C62 C61 C66 119.6(4) . .
C62 C61 P3 120.6(3) . .
C66 C61 P3 119.7(3) . .
C61 C62 C63 119.9(4) . .
C61 C62 H62 120.1 . .
C63 C62 H62 120.1 . .
C64 C63 C62 120.3(5) . .
C64 C63 H63 119.8 . .
C62 C63 H63 119.8 . .
C65 C64 C63 119.7(5) . .
C65 C64 H64 120.1 . .
C63 C64 H64 120.1 . .
C64 C65 C66 120.8(4) . .
C64 C65 H65 119.6 . .
C66 C65 H65 119.6 . .
C65 C66 C61 119.7(4) . .
C65 C66 H66 120.1 . .
C61 C66 H66 120.1 . .
C68 C67 C72 119.1(4) . .
C68 C67 P4 121.2(3) . .
C72 C67 P4 119.5(3) . .
C69 C68 C67 120.8(5) . .
C69 C68 H68 119.6 . .
C67 C68 H68 119.6 . .
C68 C69 C70 119.9(4) . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C71 C70 C69 120.0(4) . .
C71 C70 H70 120.0 . .
C69 C70 H70 120.0 . .
C70 C71 C72 120.7(4) . .
C70 C71 H71 119.7 . .
C72 C71 H71 119.7 . .
C71 C72 C67 119.4(4) . .
C71 C72 H72 120.3 . .
C67 C72 H72 120.3 . .
C74 C73 C77 106.1(5) . .
C74 C73 P4 124.2(4) . .
C77 C73 P4 129.7(4) . .
C74 C73 Ti4 72.2(3) . .
C77 C73 Ti4 71.7(3) . .
P4 C73 Ti4 123.0(2) . .
C75 C74 C73 110.4(6) . .
C75 C74 Ti4 70.6(3) . .
C73 C74 Ti4 74.0(3) . .
C75 C74 H74 124.8 . .
C73 C74 H74 124.8 . .
Ti4 C74 H74 122.2 . .
C74 C75 C76 106.7(5) . .
C74 C75 Ti4 75.7(3) . .
C76 C75 Ti4 73.1(4) . .
C74 C75 H75 126.6 . .
C76 C75 H75 126.6 . .
Ti4 C75 H75 116.8 . .
C75 C76 C77 109.6(6) . .
C75 C76 Ti4 72.6(3) . .
C77 C76 Ti4 74.7(3) . .
C75 C76 H76 125.2 . .
C77 C76 H76 125.2 . .
Ti4 C76 H76 119.3 . .
C76 C77 C73 107.1(6) . .
C76 C77 Ti4 70.9(3) . .
C73 C77 Ti4 74.2(3) . .
C76 C77 H77 126.4 . .
C73 C77 H77 126.4 . .
Ti4 C77 H77 120.4 . .
C82 C78 C79 103.5(5) . .
C82 C78 Ti4 72.8(3) . .
C79 C78 Ti4 71.6(3) . .
C82 C78 H78 128.2 . .
C79 C78 H78 128.2 . .
Ti4 C78 H78 119.6 . .
C80 C79 C78 104.8(5) . .
C80 C79 Ti4 74.0(3) . .
C78 C79 Ti4 71.9(3) . .
C80 C79 H79 127.6 . .
C78 C79 H79 127.6 . .
Ti4 C79 H79 118.7 . .
C79 C80 C81 112.2(6) . .
C79 C80 Ti4 72.7(3) . .
C81 C80 Ti4 72.6(3) . .
C79 C80 H80 123.9 . .
C81 C80 H80 123.9 . .
Ti4 C80 H80 122.4 . .
C82 C81 C80 107.8(7) . .
C82 C81 Ti4 74.5(4) . .
C80 C81 Ti4 73.9(3) . .
C82 C81 H81 126.1 . .
C80 C81 H81 126.1 . .
Ti4 C81 H81 117.6 . .
C81 C82 C78 111.3(6) . .
C81 C82 Ti4 73.4(4) . .
C78 C82 Ti4 72.1(3) . .
C81 C82 H82 124.3 . .
C78 C82 H82 124.3 . .
Ti4 C82 H82 121.7 . .
C88 C83 C84 119.7(5) . .
C88 C83 P4 117.6(4) . .
C84 C83 P4 122.4(4) . .
C83 C84 C85 118.1(7) . .
C83 C84 H84 120.9 . .
C85 C84 H84 120.9 . .
C86 C85 C84 120.8(7) . .
C86 C85 H85 119.6 . .
C84 C85 H85 119.6 . .
C87 C86 C85 120.5(6) . .
C87 C86 H86 119.8 . .
C85 C86 H86 119.8 . .
C86 C87 C88 119.8(7) . .
C86 C87 H87 120.1 . .
C88 C87 H87 120.1 . .
C87 C88 C83 121.1(6) . .
C87 C88 H88 119.5 . .
C83 C88 H88 119.5 . .
Cl10 Ti5 C94 136.46(12) . .
Cl10 Ti5 Cl9 96.04(4) . .
C94 Ti5 Cl9 100.42(13) . .
Cl10 Ti5 C95 110.48(12) . .
C94 Ti5 C95 35.05(16) . .
Cl9 Ti5 C95 133.34(13) . .
Cl10 Ti5 C92 97.65(11) . .
C94 Ti5 C92 97.58(17) . .
Cl9 Ti5 C92 136.33(11) . .
C95 Ti5 C92 78.62(16) . .
Cl10 Ti5 C91 131.24(11) . .
C94 Ti5 C91 77.32(16) . .
Cl9 Ti5 C91 113.05(11) . .
C95 Ti5 C91 77.41(15) . .
C92 Ti5 C91 34.84(14) . .
Cl10 Ti5 C96 80.13(11) . .
C94 Ti5 C96 57.43(15) . .
Cl9 Ti5 C96 125.03(12) . .
C95 Ti5 C96 34.34(15) . .
C92 Ti5 C96 98.15(15) . .
C91 Ti5 C96 109.52(15) . .
Cl10 Ti5 C97 82.74(11) . .
C94 Ti5 C97 57.21(16) . .
Cl9 Ti5 C97 90.68(11) . .
C95 Ti5 C97 57.27(16) . .
C92 Ti5 C97 132.09(15) . .
C91 Ti5 C97 132.17(15) . .
C96 Ti5 C97 34.36(14) . .
Cl10 Ti5 C98 115.15(12) . .
C94 Ti5 C98 33.98(16) . .
Cl9 Ti5 C98 77.25(12) . .
C95 Ti5 C98 57.02(16) . .
C92 Ti5 C98 131.18(16) . .
C91 Ti5 C98 109.11(16) . .
C96 Ti5 C98 56.74(15) . .
C97 Ti5 C98 34.19(15) . .
Cl10 Ti5 C90 126.83(10) . .
C94 Ti5 C90 95.47(15) . .
Cl9 Ti5 C90 81.64(10) . .
C95 Ti5 C90 108.71(15) . .
C92 Ti5 C90 57.18(14) . .
C91 Ti5 C90 34.08(13) . .
C96 Ti5 C90 142.64(15) . .
C97 Ti5 C90 149.93(14) . .
C98 Ti5 C90 115.93(15) . .
Cl10 Ti5 C93 76.70(10) . .
C94 Ti5 C93 130.84(16) . .
Cl9 Ti5 C93 112.13(10) . .
C95 Ti5 C93 110.98(15) . .
C92 Ti5 C93 34.08(14) . .
C91 Ti5 C93 56.69(14) . .
C96 Ti5 C93 119.84(15) . .
C97 Ti5 C93 150.51(14) . .
C98 Ti5 C93 164.81(15) . .
C90 Ti5 C93 56.34(14) . .
Cl10 Ti5 C89 92.70(10) . .
C94 Ti5 C89 129.38(15) . .
Cl9 Ti5 C89 81.44(10) . .
C95 Ti5 C89 132.26(15) . .
C92 Ti5 C89 56.70(14) . .
C91 Ti5 C89 56.69(13) . .
C96 Ti5 C89 152.96(15) . .
C97 Ti5 C89 170.46(14) . .
C98 Ti5 C89 146.28(14) . .
C90 Ti5 C89 34.21(12) . .
C93 Ti5 C89 33.52(13) . .
P5 Au3 P5 180.000(1) . 2_577
C89 P5 C105 104.83(18) . .
C89 P5 C99 104.39(19) . .
C105 P5 C99 105.47(18) . .
C89 P5 Au3 113.46(13) . .
C105 P5 Au3 115.16(14) . .
C99 P5 Au3 112.54(14) . .
C93 C89 C90 107.1(3) . .
C93 C89 P5 124.1(3) . .
C90 C89 P5 128.8(3) . .
C93 C89 Ti5 72.3(2) . .
C90 C89 Ti5 71.1(2) . .
P5 C89 Ti5 123.81(19) . .
C91 C90 C89 108.2(4) . .
C91 C90 Ti5 71.7(2) . .
C89 C90 Ti5 74.7(2) . .
C91 C90 H90 125.9 . .
C89 C90 H90 125.9 . .
Ti5 C90 H90 119.5 . .
C90 C91 C92 108.3(4) . .
C90 C91 Ti5 74.3(2) . .
C92 C91 Ti5 72.5(2) . .
C90 C91 H91 125.9 . .
C92 C91 H91 125.9 . .
Ti5 C91 H91 119.2 . .
C93 C92 C91 107.5(4) . .
C93 C92 Ti5 75.3(2) . .
C91 C92 Ti5 72.7(2) . .
C93 C92 H92 126.2 . .
C91 C92 H92 126.2 . .
Ti5 C92 H92 117.9 . .
C92 C93 C89 108.9(4) . .
C92 C93 Ti5 70.7(2) . .
C89 C93 Ti5 74.2(2) . .
C92 C93 H93 125.5 . .
C89 C93 H93 125.5 . .
Ti5 C93 H93 121.3 . .
C98 C94 C95 108.0(4) . .
C98 C94 Ti5 74.7(2) . .
C95 C94 Ti5 72.9(2) . .
C98 C94 H94 126.0 . .
C95 C94 H94 126.0 . .
Ti5 C94 H94 118.3 . .
C96 C95 C94 107.4(4) . .
C96 C95 Ti5 73.3(2) . .
C94 C95 Ti5 72.0(2) . .
C96 C95 H95 126.3 . .
C94 C95 H95 126.3 . .
Ti5 C95 H95 120.2 . .
C95 C96 C97 108.4(4) . .
C95 C96 Ti5 72.3(2) . .
C97 C96 Ti5 73.1(2) . .
C95 C96 H96 125.8 . .
C97 C96 H96 125.8 . .
Ti5 C96 H96 120.5 . .
C98 C97 C96 107.5(4) . .
C98 C97 Ti5 73.3(2) . .
C96 C97 Ti5 72.5(2) . .
C98 C97 H97 126.2 . .
C96 C97 H97 126.2 . .
Ti5 C97 H97 119.8 . .
C94 C98 C97 108.6(4) . .
C94 C98 Ti5 71.3(2) . .
C97 C98 Ti5 72.5(2) . .
C94 C98 H98 125.7 . .
C97 C98 H98 125.7 . .
Ti5 C98 H98 122.1 . .
C104 C99 C100 119.8(4) . .
C104 C99 P5 118.0(3) . .
C100 C99 P5 122.2(3) . .
C101 C100 C99 119.0(5) . .
C101 C100 H100 120.5 . .
C99 C100 H100 120.5 . .
C102 C101 C100 120.8(5) . .
C102 C101 H101 119.6 . .
C100 C101 H101 119.6 . .
C103 C102 C101 119.6(4) . .
C103 C102 H102 120.2 . .
C101 C102 H102 120.2 . .
C102 C103 C104 120.3(4) . .
C102 C103 H103 119.8 . .
C104 C103 H103 119.8 . .
C99 C104 C103 120.3(4) . .
C99 C104 H104 119.8 . .
C103 C104 H104 119.9 . .
C110 C105 C106 119.5(4) . .
C110 C105 P5 120.9(3) . .
C106 C105 P5 119.6(3) . .
C107 C106 C105 119.4(4) . .
C107 C106 H106 120.3 . .
C105 C106 H106 120.3 . .
C108 C107 C106 120.7(4) . .
C108 C107 H107 119.7 . .
C106 C107 H107 119.7 . .
C107 C108 C109 120.2(4) . .
C107 C108 H108 119.9 . .
C109 C108 H108 119.9 . .
C108 C109 C110 120.1(5) . .
C108 C109 H109 120.0 . .
C110 C109 H109 120.0 . .
C105 C110 C109 120.1(4) . .
C105 C110 H110 119.9 . .
C109 C110 H110 119.9 . .
Cl12 Ti6 Cl11 94.86(4) . .
Cl12 Ti6 C116 135.01(13) . .
Cl11 Ti6 C116 103.94(14) . .
Cl12 Ti6 C114 100.68(14) . .
Cl11 Ti6 C114 136.27(13) . .
C116 Ti6 C114 93.32(18) . .
Cl12 Ti6 C117 108.10(13) . .
Cl11 Ti6 C117 135.51(14) . .
C116 Ti6 C117 34.58(17) . .
C114 Ti6 C117 77.04(17) . .
Cl12 Ti6 C113 132.79(15) . .
Cl11 Ti6 C113 111.03(14) . .
C116 Ti6 C113 77.24(18) . .
C114 Ti6 C113 34.43(19) . .
C117 Ti6 C113 80.62(17) . .
Cl12 Ti6 C119 82.77(11) . .
Cl11 Ti6 C119 89.93(12) . .
C116 Ti6 C119 57.22(17) . .
C114 Ti6 C119 132.26(17) . .
C117 Ti6 C119 57.25(17) . .
C113 Ti6 C119 133.55(16) . .
Cl12 Ti6 C118 78.43(12) . .
Cl11 Ti6 C118 124.29(13) . .
C116 Ti6 C118 57.14(17) . .
C114 Ti6 C118 98.91(17) . .
C117 Ti6 C118 34.24(17) . .
C113 Ti6 C118 113.39(17) . .
C119 Ti6 C118 34.50(16) . .
Cl12 Ti6 C120 115.66(13) . .
Cl11 Ti6 C120 79.03(12) . .
C116 Ti6 C120 34.16(17) . .
C114 Ti6 C120 127.39(18) . .
C117 Ti6 C120 56.81(17) . .
C113 Ti6 C120 107.82(18) . .
C119 Ti6 C120 34.08(16) . .
C118 Ti6 C120 56.66(16) . .
Cl12 Ti6 C112 124.44(12) . .
Cl11 Ti6 C112 80.30(13) . .
C116 Ti6 C112 99.09(17) . .
C114 Ti6 C112 57.20(18) . .
C117 Ti6 C112 113.48(17) . .
C113 Ti6 C112 34.33(16) . .
C119 Ti6 C112 151.52(17) . .
C118 Ti6 C112 147.36(17) . .
C120 Ti6 C112 117.44(17) . .
Cl12 Ti6 C115 77.57(12) . .
Cl11 Ti6 C115 114.55(11) . .
C116 Ti6 C115 126.99(17) . .
C114 Ti6 C115 33.79(16) . .
C117 Ti6 C115 107.46(16) . .
C113 Ti6 C115 56.06(18) . .
C119 Ti6 C115 149.53(16) . .
C118 Ti6 C115 117.51(16) . .
C120 Ti6 C115 161.14(17) . .
C112 Ti6 C115 56.13(17) . .
Cl12 Ti6 C111 90.67(11) . .
Cl11 Ti6 C111 82.98(11) . .
C116 Ti6 C111 131.52(16) . .
C114 Ti6 C111 56.45(15) . .
C117 Ti6 C111 132.53(16) . .
C113 Ti6 C111 56.23(15) . .
C119 Ti6 C111 169.92(15) . .
C118 Ti6 C111 151.02(16) . .
C120 Ti6 C111 149.05(16) . .
C112 Ti6 C111 33.80(15) . .
C115 Ti6 C111 33.52(15) . .
P6 Au4 P6 180.000(1) 2_566 .
C111 P6 C121 103.6(2) . .
C111 P6 C127 107.32(19) . .
C121 P6 C127 106.41(19) . .
C111 P6 Au4 113.60(14) . .
C121 P6 Au4 111.31(14) . .
C127 P6 Au4 113.88(14) . .
C115 C111 C112 107.3(4) . .
C115 C111 P6 123.2(3) . .
C112 C111 P6 129.5(4) . .
C115 C111 Ti6 71.8(2) . .
C112 C111 Ti6 71.4(2) . .
P6 C111 Ti6 123.2(2) . .
C113 C112 C111 106.9(5) . .
C113 C112 Ti6 70.6(3) . .
C111 C112 Ti6 74.8(2) . .
C113 C112 H112 126.5 . .
C111 C112 H112 126.5 . .
Ti6 C112 H112 119.9 . .
C114 C113 C112 109.0(4) . .
C114 C113 Ti6 72.4(3) . .
C112 C113 Ti6 75.0(3) . .
C114 C113 H113 125.5 . .
C112 C113 H113 125.5 . .
Ti6 C113 H113 118.8 . .
C115 C114 C113 107.8(4) . .
C115 C114 Ti6 75.9(3) . .
C113 C114 Ti6 73.1(3) . .
C115 C114 H114 126.1 . .
C113 C114 H114 126.1 . .
Ti6 C114 H114 116.9 . .
C114 C115 C111 109.0(4) . .
C114 C115 Ti6 70.3(3) . .
C111 C115 Ti6 74.7(3) . .
C114 C115 H115 125.5 . .
C111 C115 H115 125.5 . .
Ti6 C115 H115 121.2 . .
C120 C116 C117 107.9(4) . .
C120 C116 Ti6 74.2(3) . .
C117 C116 Ti6 73.1(3) . .
C120 C116 H116 126.0 . .
C117 C116 H116 126.0 . .
Ti6 C116 H116 118.6 . .
C118 C117 C116 108.1(5) . .
C118 C117 Ti6 73.7(3) . .
C116 C117 Ti6 72.3(3) . .
C118 C117 H117 126.0 . .
C116 C117 H117 126.0 . .
Ti6 C117 H117 119.8 . .
C117 C118 C119 107.9(4) . .
C117 C118 Ti6 72.0(3) . .
C119 C118 Ti6 72.5(3) . .
C117 C118 H118 126.1 . .
C119 C118 H118 126.1 . .
Ti6 C118 H118 121.1 . .
C120 C119 C118 107.4(4) . .
C120 C119 Ti6 73.2(3) . .
C118 C119 Ti6 73.0(3) . .
C120 C119 H119 126.3 . .
C118 C119 H119 126.3 . .
Ti6 C119 H119 119.5 . .
C116 C120 C119 108.7(4) . .
C116 C120 Ti6 71.7(3) . .
C119 C120 Ti6 72.8(3) . .
C116 C120 H120 125.6 . .
C119 C120 H120 125.6 . .
Ti6 C120 H120 121.6 . .
C122 C121 C126 119.4(4) . .
C122 C121 P6 117.8(3) . .
C126 C121 P6 122.7(4) . .
C121 C122 C123 120.3(5) . .
C121 C122 H122 119.9 . .
C123 C122 H122 119.9 . .
C124 C123 C122 119.6(5) . .
C124 C123 H123 120.2 . .
C122 C123 H123 120.2 . .
C125 C124 C123 120.6(5) . .
C125 C124 H124 119.7 . .
C123 C124 H124 119.7 . .
C124 C125 C126 120.8(5) . .
C124 C125 H125 119.6 . .
C126 C125 H125 119.6 . .
C121 C126 C125 119.2(5) . .
C121 C126 H126 120.4 . .
C125 C126 H126 120.4 . .
C128 C127 C132 120.1(4) . .
C128 C127 P6 121.2(3) . .
C132 C127 P6 118.6(3) . .
C127 C128 C129 119.5(5) . .
C127 C128 H128 120.3 . .
C129 C128 H128 120.3 . .
C130 C129 C128 120.5(5) . .
C130 C129 H129 119.8 . .
C128 C129 H129 119.8 . .
C131 C130 C129 120.2(4) . .
C131 C130 H130 119.9 . .
C129 C130 H130 119.9 . .
C130 C131 C132 119.8(5) . .
C130 C131 H131 120.1 . .
C132 C131 H131 120.1 . .
C127 C132 C131 120.0(4) . .
C127 C132 H132 120.0 . .
C131 C132 H132 120.0 . .
F2 P7 F3 90.28(15) . .
F2 P7 F4 90.33(15) . .
F3 P7 F4 90.76(14) . .
F2 P7 F6 90.34(15) . .
F3 P7 F6 178.82(17) . .
F4 P7 F6 90.24(14) . .
F2 P7 F5 179.48(17) . .
F3 P7 F5 90.08(14) . .
F4 P7 F5 90.05(14) . .
F6 P7 F5 89.30(14) . .
F2 P7 F1 90.25(15) . .
F3 P7 F1 90.00(14) . .
F4 P7 F1 179.04(15) . .
F6 P7 F1 88.99(14) . .
F5 P7 F1 89.37(14) . .
F10 P8 F9 92.5(3) . .
F10 P8 F12 90.1(3) . .
F9 P8 F12 177.3(3) . .
F10 P8 F8 92.1(3) . .
F9 P8 F8 89.6(2) . .
F12 P8 F8 90.4(2) . .
F10 P8 F11 89.8(3) . .
F9 P8 F11 90.4(2) . .
F12 P8 F11 89.5(2) . .
F8 P8 F11 178.1(3) . .
F10 P8 F7 177.4(3) . .
F9 P8 F7 89.6(3) . .
F12 P8 F7 87.8(2) . .
F8 P8 F7 89.4(2) . .
F11 P8 F7 88.7(2) . .
F14 P9 F16 90.0 . .
F14 P9 F17 90.0 . .
F16 P9 F17 90.0 . .
F14 P9 F18 90.0 . .
F16 P9 F18 90.0 . .
F17 P9 F18 180.0 . .
F14 P9 F15 90.0 . .
F16 P9 F15 180.00(8) . .
F17 P9 F15 90.0 . .
F18 P9 F15 90.0 . .
F14 P9 F13 180.0 . .
F16 P9 F13 90.0 . .
F17 P9 F13 90.0 . .
F18 P9 F13 90.0 . .
F15 P9 F13 90.0 . .
F18A P9A F15A 90.0 . .
F18A P9A F14A 90.0 . .
F15A P9A F14A 90.0 . .
F18A P9A F13A 90.0 . .
F15A P9A F13A 90.0 . .
F14A P9A F13A 180.00(15) . .
F18A P9A F16A 90.0 . .
F15A P9A F16A 180.0 . .
F14A P9A F16A 90.0 . .
F13A P9A F16A 90.0 . .
F18A P9A F17A 180.0(4) . .
F15A P9A F17A 90.0 . .
F14A P9A F17A 90.0 . .
F13A P9A F17A 90.0 . .
F16A P9A F17A 90.0 . .
Cl13 C133 Cl14 113.5(4) . .
Cl13 C133 H13A 108.9 . .
Cl14 C133 H13A 108.9 . .
Cl13 C133 H13B 108.9 . .
Cl14 C133 H13B 108.9 . .
H13A C133 H13B 107.7 . .
Cl16 C134 Cl15 111.5(3) . .
Cl16 C134 H13C 109.3 . .
Cl15 C134 H13C 109.3 . .
Cl16 C134 H13D 109.3 . .
Cl15 C134 H13D 109.3 . .
H13C C134 H13D 108.0 . .
Cl17 C135 Cl18 113.4(4) . .
Cl17 C135 H13E 108.9 . .
Cl18 C135 H13E 108.9 . .
Cl17 C135 H13F 108.9 . .
Cl18 C135 H13F 108.9 . .
H13E C135 H13F 107.7 . .
Cl19 C136 Cl20 114.3(4) . .
Cl19 C136 H13G 108.7 . .
Cl20 C136 H13G 108.7 . .
Cl19 C136 H13H 108.7 . .
Cl20 C136 H13H 108.7 . .
H13G C136 H13H 107.6 . .
Cl22 C137 Cl21 112.4(4) . .
Cl22 C137 H13I 109.1 . .
Cl21 C137 H13I 109.1 . .
Cl22 C137 H13J 109.1 . .
Cl21 C137 H13J 109.1 . .
H13I C137 H13J 107.9 . .
Cl23 C138 Cl24 125.6(8) . .
Cl23 C138 H13K 105.9 . .
Cl24 C138 H13K 105.9 . .
Cl23 C138 H13L 105.9 . .
Cl24 C138 H13L 105.9 . .
H13K C138 H13L 106.2 . .
Cl25 C139 Cl26 112.0 . .
Cl25 C139 H13M 109.2 . .
Cl26 C139 H13M 109.2 . .
Cl25 C139 H13N 109.2 . .
Cl26 C139 H13N 109.2 . .
H13M C139 H13N 107.9 . .
Cl27 C140 Cl28 112.0 . .
Cl27 C140 H14A 109.2 . .
Cl28 C140 H14A 109.2 . .
Cl27 C140 H14B 109.2 . .
Cl28 C140 H14B 109.2 . .
H14A C140 H14B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 C3 2.351(4) .
Ti1 Cl2 2.3533(12) .
Ti1 Cl1 2.3548(12) .
Ti1 C7 2.357(4) .
Ti1 C9 2.362(4) .
Ti1 C4 2.363(4) .
Ti1 C8 2.368(4) .
Ti1 C6 2.391(5) .
Ti1 C10 2.392(5) .
Ti1 C2 2.411(4) .
Ti1 C5 2.413(4) .
Ti1 C1 2.436(4) .
Ti2 Cl3 2.3440(12) .
Ti2 Cl4 2.3485(12) .
Ti2 C26 2.355(4) .
Ti2 C31 2.358(4) .
Ti2 C29 2.362(4) .
Ti2 C28 2.364(4) .
Ti2 C25 2.371(4) .
Ti2 C30 2.374(4) .
Ti2 C32 2.388(4) .
Ti2 C27 2.401(4) .
Ti2 C24 2.426(4) .
Ti2 C23 2.429(4) .
Au1 P2 2.3089(10) .
Au1 P1 2.3187(10) .
P1 C1 1.808(4) .
P1 C11 1.814(4) .
P1 C17 1.817(4) .
P2 C23 1.807(4) .
P2 C33 1.817(4) .
P2 C39 1.820(4) .
C1 C2 1.420(5) .
C1 C5 1.424(5) .
C2 C3 1.390(6) .
C2 H2 0.9300 .
C3 C4 1.420(6) .
C3 H3 0.9300 .
C4 C5 1.405(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C10 1.386(8) .
C6 C7 1.414(7) .
C6 H6 0.9300 .
C7 C8 1.398(7) .
C7 H7 0.9300 .
C8 C9 1.383(7) .
C8 H8 0.9300 .
C9 C10 1.395(7) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.387(6) .
C11 C16 1.392(6) .
C12 C13 1.388(6) .
C12 H12 0.9300 .
C13 C14 1.379(7) .
C13 H13 0.9300 .
C14 C15 1.377(6) .
C14 H14 0.9300 .
C15 C16 1.385(6) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.384(6) .
C17 C18 1.390(5) .
C18 C19 1.379(6) .
C18 H18 0.9300 .
C19 C20 1.381(6) .
C19 H19 0.9300 .
C20 C21 1.379(6) .
C20 H20 0.9300 .
C21 C22 1.382(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.412(6) .
C23 C27 1.425(6) .
C24 C25 1.407(6) .
C24 H24 0.9300 .
C25 C26 1.408(7) .
C25 H25 0.9300 .
C26 C27 1.397(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C32 1.391(7) .
C28 C29 1.414(6) .
C28 H28 0.9300 .
C29 C30 1.396(7) .
C29 H29 0.9300 .
C30 C31 1.407(6) .
C30 H30 0.9300 .
C31 C32 1.395(7) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.398(6) .
C33 C38 1.400(6) .
C34 C35 1.386(6) .
C34 H34 0.9300 .
C35 C36 1.380(6) .
C35 H35 0.9300 .
C36 C37 1.387(6) .
C36 H36 0.9300 .
C37 C38 1.385(6) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C44 1.382(6) .
C39 C40 1.397(6) .
C40 C41 1.387(6) .
C40 H40 0.9300 .
C41 C42 1.384(7) .
C41 H41 0.9300 .
C42 C43 1.381(7) .
C42 H42 0.9300 .
C43 C44 1.382(6) .
C43 H43 0.9300 .
C44 H44 0.9300 .
Ti3 C53 2.344(5) .
Ti3 Cl6 2.3525(13) .
Ti3 C52 2.355(5) .
Ti3 C48 2.362(4) .
Ti3 Cl5 2.3618(13) .
Ti3 C51 2.370(5) .
Ti3 C47 2.374(4) .
Ti3 C50 2.380(5) .
Ti3 C54 2.389(5) .
Ti3 C49 2.407(4) .
Ti3 C46 2.427(4) .
Ti3 C45 2.441(4) .
Ti4 Cl7 2.3384(12) .
Ti4 Cl8 2.3416(13) .
Ti4 C75 2.344(5) .
Ti4 C76 2.351(6) .
Ti4 C79 2.352(5) .
Ti4 C81 2.352(6) .
Ti4 C78 2.356(5) .
Ti4 C82 2.365(6) .
Ti4 C80 2.369(5) .
Ti4 C77 2.400(5) .
Ti4 C74 2.408(5) .
Ti4 C73 2.432(4) .
Au2 P3 2.3102(10) .
Au2 P4 2.3151(11) .
P3 C45 1.804(4) .
P3 C61 1.809(4) .
P3 C55 1.819(4) .
P4 C73 1.796(5) .
P4 C67 1.813(4) .
P4 C83 1.821(5) .
C45 C49 1.412(6) .
C45 C46 1.427(6) .
C46 C47 1.400(6) .
C46 H46 0.9300 .
C47 C48 1.414(7) .
C47 H47 0.9300 .
C48 C49 1.401(6) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C54 1.354(8) .
C50 C51 1.393(7) .
C50 H50 0.9300 .
C51 C52 1.383(9) .
C51 H51 0.9300 .
C52 C53 1.409(10) .
C52 H52 0.9300 .
C53 C54 1.394(9) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C60 1.391(6) .
C55 C56 1.395(6) .
C56 C57 1.384(7) .
C56 H56 0.9300 .
C57 C58 1.372(7) .
C57 H57 0.9300 .
C58 C59 1.375(7) .
C58 H58 0.9300 .
C59 C60 1.385(6) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 C62 1.384(6) .
C61 C66 1.397(6) .
C62 C63 1.392(7) .
C62 H62 0.9300 .
C63 C64 1.386(7) .
C63 H63 0.9300 .
C64 C65 1.367(7) .
C64 H64 0.9300 .
C65 C66 1.387(6) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 C68 1.392(6) .
C67 C72 1.400(6) .
C68 C69 1.371(7) .
C68 H68 0.9300 .
C69 C70 1.383(7) .
C69 H69 0.9300 .
C70 C71 1.376(6) .
C70 H70 0.9300 .
C71 C72 1.385(6) .
C71 H71 0.9300 .
C72 H72 0.9300 .
C73 C74 1.409(7) .
C73 C77 1.416(7) .
C74 C75 1.382(8) .
C74 H74 0.9300 .
C75 C76 1.387(10) .
C75 H75 0.9300 .
C76 C77 1.409(8) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 C82 1.425(10) .
C78 C79 1.474(8) .
C78 H78 0.9300 .
C79 C80 1.352(7) .
C79 H79 0.9300 .
C80 C81 1.364(8) .
C80 H80 0.9300 .
C81 C82 1.302(11) .
C81 H81 0.9300 .
C82 H82 0.9300 .
C83 C88 1.389(7) .
C83 C84 1.389(7) .
C84 C85 1.410(9) .
C84 H84 0.9300 .
C85 C86 1.379(11) .
C85 H85 0.9300 .
C86 C87 1.357(10) .
C86 H86 0.9300 .
C87 C88 1.381(7) .
C87 H87 0.9300 .
C88 H88 0.9300 .
Ti5 Cl10 2.3452(11) .
Ti5 C94 2.352(4) .
Ti5 Cl9 2.3558(12) .
Ti5 C95 2.363(4) .
Ti5 C92 2.370(4) .
Ti5 C91 2.372(4) .
Ti5 C96 2.376(4) .
Ti5 C97 2.384(4) .
Ti5 C98 2.394(4) .
Ti5 C90 2.405(4) .
Ti5 C93 2.429(4) .
Ti5 C89 2.453(4) .
Au3 P5 2.3032(10) .
Au3 P5 2.3032(10) 2_577
P5 C89 1.803(4) .
P5 C105 1.813(4) .
P5 C99 1.824(4) .
C89 C93 1.408(5) .
C89 C90 1.430(5) .
C90 C91 1.401(6) .
C90 H90 0.9300 .
C91 C92 1.420(6) .
C91 H91 0.9300 .
C92 C93 1.408(6) .
C92 H92 0.9300 .
C93 H93 0.9300 .
C94 C98 1.387(7) .
C94 C95 1.420(7) .
C94 H94 0.9300 .
C95 C96 1.399(6) .
C95 H95 0.9300 .
C96 C97 1.406(6) .
C96 H96 0.9300 .
C97 C98 1.405(6) .
C97 H97 0.9300 .
C98 H98 0.9300 .
C99 C104 1.382(6) .
C99 C100 1.397(6) .
C100 C101 1.390(7) .
C100 H100 0.9300 .
C101 C102 1.381(7) .
C101 H101 0.9300 .
C102 C103 1.377(7) .
C102 H102 0.9300 .
C103 C104 1.383(6) .
C103 H103 0.9300 .
C104 H104 0.9300 .
C105 C110 1.389(6) .
C105 C106 1.398(6) .
C106 C107 1.394(6) .
C106 H106 0.9300 .
C107 C108 1.370(7) .
C107 H107 0.9300 .
C108 C109 1.382(7) .
C108 H108 0.9300 .
C109 C110 1.389(6) .
C109 H109 0.9300 .
C110 H110 0.9300 .
Ti6 Cl12 2.3444(12) .
Ti6 Cl11 2.3489(13) .
Ti6 C116 2.352(4) .
Ti6 C114 2.353(5) .
Ti6 C117 2.362(4) .
Ti6 C113 2.362(5) .
Ti6 C119 2.378(5) .
Ti6 C118 2.384(4) .
Ti6 C120 2.384(5) .
Ti6 C112 2.419(4) .
Ti6 C115 2.425(5) .
Ti6 C111 2.463(4) .
Au4 P6 2.2996(11) 2_566
Au4 P6 2.2996(11) .
P6 C111 1.807(4) .
P6 C121 1.815(4) .
P6 C127 1.824(4) .
C111 C115 1.410(6) .
C111 C112 1.420(6) .
C112 C113 1.412(7) .
C112 H112 0.9300 .
C113 C114 1.395(8) .
C113 H113 0.9300 .
C114 C115 1.390(6) .
C114 H114 0.9300 .
C115 H115 0.9300 .
C116 C120 1.391(7) .
C116 C117 1.401(7) .
C116 H116 0.9300 .
C117 C118 1.397(7) .
C117 H117 0.9300 .
C118 C119 1.412(7) .
C118 H118 0.9300 .
C119 C120 1.396(6) .
C119 H119 0.9300 .
C120 H120 0.9300 .
C121 C122 1.386(6) .
C121 C126 1.393(6) .
C122 C123 1.399(6) .
C122 H122 0.9300 .
C123 C124 1.373(7) .
C123 H123 0.9300 .
C124 C125 1.360(8) .
C124 H124 0.9300 .
C125 C126 1.398(7) .
C125 H125 0.9300 .
C126 H126 0.9300 .
C127 C128 1.386(6) .
C127 C132 1.389(6) .
C128 C129 1.389(7) .
C128 H128 0.9300 .
C129 C130 1.383(7) .
C129 H129 0.9300 .
C130 C131 1.379(7) .
C130 H130 0.9300 .
C131 C132 1.393(6) .
C131 H131 0.9300 .
C132 H132 0.9300 .
P7 F2 1.588(3) .
P7 F3 1.595(3) .
P7 F4 1.596(3) .
P7 F6 1.605(3) .
P7 F5 1.607(3) .
P7 F1 1.607(3) .
P8 F10 1.546(5) .
P8 F9 1.569(4) .
P8 F12 1.584(4) .
P8 F8 1.588(4) .
P8 F11 1.597(4) .
P8 F7 1.611(4) .
P9 F14 1.5749 .
P9 F16 1.5750 .
P9 F17 1.5750 .
P9 F18 1.5750 .
P9 F15 1.5750 .
P9 F13 1.5750 .
P9A F18A 1.5750 .
P9A F15A 1.5750 .
P9A F14A 1.5750 .
P9A F13A 1.5750 .
P9A F16A 1.5750 .
P9A F17A 1.5750 .
C133 Cl13 1.725(6) .
C133 Cl14 1.752(5) .
C133 H13A 0.9700 .
C133 H13B 0.9700 .
C134 Cl16 1.749(7) .
C134 Cl15 1.753(5) .
C134 H13C 0.9700 .
C134 H13D 0.9700 .
C135 Cl17 1.737(7) .
C135 Cl18 1.742(7) .
C135 H13E 0.9700 .
C135 H13F 0.9700 .
C136 Cl19 1.726(7) .
C136 Cl20 1.758(8) .
C136 H13G 0.9700 .
C136 H13H 0.9700 .
C137 Cl22 1.701(11) .
C137 Cl21 1.797(11) .
C137 H13I 0.9700 .
C137 H13J 0.9700 .
C138 Cl23 1.518(13) .
C138 Cl24 1.733(10) .
C138 H13K 0.9700 .
C138 H13L 0.9700 .
Cl25 C139 1.7399 .
Cl26 C139 1.7400 .
C139 H13M 0.9700 .
C139 H13N 0.9700 .
Cl27 C140 1.7400 .
Cl28 C140 1.7400 .
C140 H14A 0.9700 .
C140 H14B 0.9700 .
