#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:48:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179307 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/04/4320415.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_4320415
loop_
_publ_author_name
'Jun Ho Shin'
'Brian M. Bridgewater'
'David G. Churchill'
'Gerard Parkin'
_publ_section_title
;
 Synthesis and Structural Characterization of PhP[(C5Me4)2], a Monodentate
 Chiral Phosphine Derived from Intramolecular C-C Coupling of
 Tetramethylcyclopentadienyl Groups: An Evaluation of Steric and
 Electronic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5626
_journal_page_last               5635
_journal_paper_doi               10.1021/ic010443j
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C34 H44 Cl4 P Ta'
_chemical_formula_weight         806.41
_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                104.329(3)
_cell_angle_beta                 99.530(3)
_cell_angle_gamma                100.223(4)
_cell_formula_units_Z            4
_cell_length_a                   9.9235(16)
_cell_length_b                   17.206(3)
_cell_length_c                   21.312(4)
_cell_measurement_temperature    238(2)
_cell_volume                     3384.9(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      238(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24196
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    3.633
_exptl_absorpt_correction_T_max  0.7127
_exptl_absorpt_correction_T_min  0.5303
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         14936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.917
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0309P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                11044
_reflns_number_total             14936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010443j_05.cif
_cod_data_source_block           test
_cod_original_cell_volume        3384.8(10)
_cod_database_code               4320415
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
Ta1 Ta 0.379251(19) 0.422561(10) 0.138312(9) 0.03045(6) Uani 1 1 d . . .
Ta2 Ta -0.694886(19) -0.015007(10) -0.346379(9) 0.03091(6) Uani 1 1 d . . .
P1 P 0.59177(13) 0.52211(7) 0.24901(6) 0.0347(3) Uani 1 1 d . . .
P2 P -0.51490(11) -0.01823(6) -0.23137(5) 0.0275(2) Uani 1 1 d . . .
Cl11 Cl 0.25051(13) 0.45205(7) 0.22338(6) 0.0483(3) Uani 1 1 d . . .
Cl12 Cl 0.44337(13) 0.32162(7) 0.18961(6) 0.0442(3) Uani 1 1 d . . .
Cl13 Cl 0.59562(12) 0.42315(7) 0.10165(6) 0.0440(3) Uani 1 1 d . . .
Cl14 Cl 0.39856(14) 0.56041(7) 0.13165(6) 0.0473(3) Uani 1 1 d . . .
Cl21 Cl -0.78323(12) 0.05362(7) -0.25419(6) 0.0414(3) Uani 1 1 d . . .
Cl22 Cl -0.78957(12) -0.13968(6) -0.32173(6) 0.0417(3) Uani 1 1 d . . .
Cl23 Cl -0.52722(13) 0.11174(7) -0.32241(6) 0.0499(3) Uani 1 1 d . . .
Cl24 Cl -0.52523(13) -0.07897(8) -0.39234(6) 0.0476(3) Uani 1 1 d . . .
C11 C 0.6749(5) 0.4708(3) 0.3040(2) 0.0413(11) Uani 1 1 d . . .
C12 C 0.6503(6) 0.5001(3) 0.3742(2) 0.0495(13) Uani 1 1 d . . .
C13 C 0.7590(6) 0.4681(3) 0.4131(3) 0.0602(15) Uani 1 1 d . . .
C14 C 0.8161(6) 0.4194(3) 0.3707(3) 0.0581(15) Uani 1 1 d . . .
C15 C 0.7653(5) 0.4217(3) 0.3027(3) 0.0459(12) Uani 1 1 d . . .
C21 C 0.5640(5) 0.5945(3) 0.3209(2) 0.0439(12) Uani 1 1 d . . .
C22 C 0.6610(6) 0.5938(3) 0.3846(2) 0.0490(13) Uani 1 1 d . . .
C23 C 0.5935(7) 0.6414(3) 0.4372(3) 0.0613(16) Uani 1 1 d . . .
C24 C 0.4891(7) 0.6676(3) 0.4081(3) 0.0618(17) Uani 1 1 d . . .
C25 C 0.4669(6) 0.6385(3) 0.3350(3) 0.0528(14) Uani 1 1 d . . .
C32 C 0.5028(6) 0.4593(3) 0.3798(3) 0.0587(15) Uani 1 1 d . . .
H32A H 0.4922 0.4000 0.3688 0.088 Uiso 1 1 calc R . .
H32B H 0.4322 0.4722 0.3492 0.088 Uiso 1 1 calc R . .
H32C H 0.4914 0.4799 0.4248 0.088 Uiso 1 1 calc R . .
C33 C 0.7770(8) 0.4776(4) 0.4869(3) 0.098(2) Uani 1 1 d . . .
H33A H 0.6856 0.4645 0.4973 0.146 Uiso 1 1 calc R . .
H33B H 0.8241 0.5340 0.5116 0.146 Uiso 1 1 calc R . .
H33C H 0.8328 0.4405 0.4990 0.146 Uiso 1 1 calc R . .
C34 C 0.9182(7) 0.3688(3) 0.3874(3) 0.086(2) Uani 1 1 d . . .
H34A H 0.9219 0.3658 0.4325 0.130 Uiso 1 1 calc R . .
H34B H 1.0107 0.3942 0.3835 0.130 Uiso 1 1 calc R . .
H34C H 0.8881 0.3136 0.3570 0.130 Uiso 1 1 calc R . .
C35 C 0.8106(6) 0.3721(3) 0.2454(3) 0.0600(15) Uani 1 1 d . . .
H35A H 0.7571 0.3759 0.2043 0.090 Uiso 1 1 calc R . .
H35B H 0.7943 0.3149 0.2458 0.090 Uiso 1 1 calc R . .
H35C H 0.9097 0.3931 0.2489 0.090 Uiso 1 1 calc R . .
C42 C 0.8151(5) 0.6387(3) 0.3936(3) 0.0544(14) Uani 1 1 d . . .
H42A H 0.8566 0.6079 0.3604 0.082 Uiso 1 1 calc R . .
H42B H 0.8671 0.6429 0.4375 0.082 Uiso 1 1 calc R . .
H42C H 0.8184 0.6935 0.3886 0.082 Uiso 1 1 calc R . .
C43 C 0.6555(8) 0.6627(4) 0.5100(3) 0.095(3) Uani 1 1 d . . .
H43A H 0.6220 0.7087 0.5336 0.142 Uiso 1 1 calc R . .
H43B H 0.7571 0.6778 0.5177 0.142 Uiso 1 1 calc R . .
H43C H 0.6276 0.6155 0.5260 0.142 Uiso 1 1 calc R . .
C44 C 0.3973(8) 0.7186(4) 0.4415(4) 0.098(3) Uani 1 1 d . . .
H44A H 0.3053 0.6838 0.4360 0.147 Uiso 1 1 calc R . .
H44B H 0.3879 0.7627 0.4215 0.147 Uiso 1 1 calc R . .
H44C H 0.4398 0.7418 0.4885 0.147 Uiso 1 1 calc R . .
C45 C 0.3552(6) 0.6577(3) 0.2908(3) 0.0698(18) Uani 1 1 d . . .
H45A H 0.3584 0.6338 0.2450 0.105 Uiso 1 1 calc R . .
H45B H 0.3688 0.7170 0.3000 0.105 Uiso 1 1 calc R . .
H45C H 0.2646 0.6350 0.2984 0.105 Uiso 1 1 calc R . .
C51 C 0.2073(5) 0.4120(3) 0.0334(2) 0.0392(11) Uani 1 1 d . . .
C52 C 0.1313(5) 0.3792(3) 0.0746(2) 0.0366(10) Uani 1 1 d . . .
C53 C 0.1761(5) 0.3071(3) 0.0816(2) 0.0351(10) Uani 1 1 d . . .
C54 C 0.2823(5) 0.2971(3) 0.0447(2) 0.0377(11) Uani 1 1 d . . .
C55 C 0.3012(5) 0.3616(3) 0.0150(2) 0.0339(10) Uani 1 1 d . . .
C61 C 0.1796(6) 0.4788(3) 0.0037(3) 0.0535(14) Uani 1 1 d . . .
H61A H 0.2667 0.5080 -0.0031 0.080 Uiso 1 1 calc R . .
H61B H 0.1411 0.5170 0.0333 0.080 Uiso 1 1 calc R . .
H61C H 0.1131 0.4551 -0.0387 0.080 Uiso 1 1 calc R . .
C62 C 0.0095(5) 0.4080(3) 0.0976(3) 0.0552(14) Uani 1 1 d . . .
H62A H -0.0710 0.3914 0.0605 0.083 Uiso 1 1 calc R . .
H62B H 0.0336 0.4676 0.1150 0.083 Uiso 1 1 calc R . .
H62C H -0.0133 0.3837 0.1321 0.083 Uiso 1 1 calc R . .
C63 C 0.1096(6) 0.2484(3) 0.1145(3) 0.0560(14) Uani 1 1 d . . .
H63A H 0.0752 0.2783 0.1511 0.084 Uiso 1 1 calc R . .
H63B H 0.1783 0.2206 0.1312 0.084 Uiso 1 1 calc R . .
H63C H 0.0319 0.2080 0.0827 0.084 Uiso 1 1 calc R . .
C64 C 0.3520(6) 0.2260(3) 0.0323(3) 0.0531(14) Uani 1 1 d . . .
H64A H 0.3083 0.1885 -0.0114 0.080 Uiso 1 1 calc R . .
H64B H 0.3420 0.1972 0.0657 0.080 Uiso 1 1 calc R . .
H64C H 0.4509 0.2462 0.0345 0.080 Uiso 1 1 calc R . .
C65 C 0.3863(6) 0.3699(3) -0.0352(2) 0.0548(14) Uani 1 1 d . . .
H65A H 0.3290 0.3420 -0.0793 0.082 Uiso 1 1 calc R . .
H65B H 0.4660 0.3453 -0.0277 0.082 Uiso 1 1 calc R . .
H65C H 0.4194 0.4278 -0.0313 0.082 Uiso 1 1 calc R . .
C71 C 0.7346(5) 0.5888(3) 0.2280(2) 0.0369(11) Uani 1 1 d . . .
C72 C 0.7218(5) 0.6664(3) 0.2264(2) 0.0427(11) Uani 1 1 d . . .
H72A H 0.6404 0.6836 0.2352 0.051 Uiso 1 1 calc R . .
C73 C 0.8252(6) 0.7197(3) 0.2122(3) 0.0538(14) Uani 1 1 d . . .
H73A H 0.8135 0.7722 0.2105 0.065 Uiso 1 1 calc R . .
C74 C 0.9472(6) 0.6954(3) 0.2003(3) 0.0635(16) Uani 1 1 d . . .
H74A H 1.0195 0.7318 0.1917 0.076 Uiso 1 1 calc R . .
C75 C 0.9609(6) 0.6184(3) 0.2014(3) 0.0621(16) Uani 1 1 d . . .
H75A H 1.0426 0.6013 0.1928 0.074 Uiso 1 1 calc R . .
C76 C 0.8551(5) 0.5648(3) 0.2151(3) 0.0498(13) Uani 1 1 d . . .
H76A H 0.8657 0.5117 0.2156 0.060 Uiso 1 1 calc R . .
C81 C -0.3857(4) -0.0805(2) -0.2332(2) 0.0321(10) Uani 1 1 d . . .
C82 C -0.2478(5) -0.0344(3) -0.1833(2) 0.0365(10) Uani 1 1 d . . .
C83 C -0.1491(5) -0.0891(3) -0.2075(2) 0.0413(12) Uani 1 1 d . . .
C84 C -0.2249(5) -0.1577(3) -0.2542(2) 0.0384(11) Uani 1 1 d . . .
C85 C -0.3720(5) -0.1530(2) -0.2713(2) 0.0326(10) Uani 1 1 d . . .
C91 C -0.3761(4) 0.0729(2) -0.1878(2) 0.0323(10) Uani 1 1 d . . .
C92 C -0.2302(4) 0.0550(3) -0.1878(2) 0.0366(10) Uani 1 1 d . . .
C93 C -0.1393(5) 0.1284(3) -0.1317(2) 0.0420(11) Uani 1 1 d . . .
C94 C -0.2166(5) 0.1838(3) -0.1158(2) 0.0421(11) Uani 1 1 d . . .
C95 C -0.3631(5) 0.1501(2) -0.1496(2) 0.0354(10) Uani 1 1 d . . .
C102 C -0.2572(5) -0.0341(3) -0.1108(2) 0.0436(12) Uani 1 1 d . . .
H10A H -0.1645 -0.0125 -0.0819 0.065 Uiso 1 1 calc R . .
H10B H -0.2930 -0.0900 -0.1098 0.065 Uiso 1 1 calc R . .
H10C H -0.3197 0.0002 -0.0957 0.065 Uiso 1 1 calc R . .
C103 C 0.0020(5) -0.0714(3) -0.1741(3) 0.0583(15) Uani 1 1 d . . .
H10D H 0.0409 -0.1182 -0.1912 0.087 Uiso 1 1 calc R . .
H10E H 0.0106 -0.0617 -0.1266 0.087 Uiso 1 1 calc R . .
H10F H 0.0528 -0.0229 -0.1827 0.087 Uiso 1 1 calc R . .
C104 C -0.1731(6) -0.2323(3) -0.2863(3) 0.0558(15) Uani 1 1 d . . .
H10G H -0.1923 -0.2417 -0.3340 0.084 Uiso 1 1 calc R . .
H10H H -0.2211 -0.2803 -0.2759 0.084 Uiso 1 1 calc R . .
H10I H -0.0729 -0.2227 -0.2694 0.084 Uiso 1 1 calc R . .
C105 C -0.4801(5) -0.2211(3) -0.3205(2) 0.0484(13) Uani 1 1 d . . .
H10J H -0.5697 -0.2055 -0.3252 0.073 Uiso 1 1 calc R . .
H10K H -0.4881 -0.2702 -0.3056 0.073 Uiso 1 1 calc R . .
H10L H -0.4532 -0.2321 -0.3630 0.073 Uiso 1 1 calc R . .
C112 C -0.1885(5) 0.0595(3) -0.2543(2) 0.0427(11) Uani 1 1 d . . .
H11A H -0.2009 0.1110 -0.2626 0.064 Uiso 1 1 calc R . .
H11B H -0.2475 0.0137 -0.2903 0.064 Uiso 1 1 calc R . .
H11C H -0.0910 0.0566 -0.2514 0.064 Uiso 1 1 calc R . .
C113 C 0.0160(5) 0.1403(3) -0.1084(3) 0.0629(15) Uani 1 1 d . . .
H11D H 0.0585 0.1284 -0.1465 0.094 Uiso 1 1 calc R . .
H11E H 0.0341 0.1033 -0.0819 0.094 Uiso 1 1 calc R . .
H11F H 0.0559 0.1968 -0.0818 0.094 Uiso 1 1 calc R . .
C114 C -0.1662(6) 0.2692(3) -0.0667(3) 0.0763(19) Uani 1 1 d . . .
H11G H -0.0650 0.2812 -0.0517 0.114 Uiso 1 1 calc R . .
H11H H -0.2096 0.2711 -0.0290 0.114 Uiso 1 1 calc R . .
H11I H -0.1917 0.3097 -0.0881 0.114 Uiso 1 1 calc R . .
C115 C -0.4727(5) 0.2002(3) -0.1417(3) 0.0544(14) Uani 1 1 d . . .
H11J H -0.5636 0.1668 -0.1674 0.082 Uiso 1 1 calc R . .
H11K H -0.4487 0.2482 -0.1572 0.082 Uiso 1 1 calc R . .
H11L H -0.4764 0.2178 -0.0952 0.082 Uiso 1 1 calc R . .
C121 C -0.8683(5) -0.0910(3) -0.4505(2) 0.0379(11) Uani 1 1 d . . .
C122 C -0.9393(5) -0.0443(3) -0.4079(2) 0.0383(11) Uani 1 1 d . . .
C123 C -0.8826(5) 0.0402(3) -0.4008(2) 0.0397(11) Uani 1 1 d . . .
C124 C -0.7788(5) 0.0451(3) -0.4390(2) 0.0423(11) Uani 1 1 d . . .
C125 C -0.7726(5) -0.0365(3) -0.4705(2) 0.0393(11) Uani 1 1 d . . .
C131 C -0.9010(6) -0.1831(3) -0.4777(2) 0.0532(14) Uani 1 1 d . . .
H13A H -0.9517 -0.2079 -0.4497 0.080 Uiso 1 1 calc R . .
H13B H -0.8143 -0.2015 -0.4786 0.080 Uiso 1 1 calc R . .
H13C H -0.9583 -0.1993 -0.5224 0.080 Uiso 1 1 calc R . .
C132 C -1.0604(5) -0.0769(3) -0.3812(2) 0.0509(13) Uani 1 1 d . . .
H13D H -1.0848 -0.1366 -0.3972 0.076 Uiso 1 1 calc R . .
H13E H -1.1402 -0.0555 -0.3960 0.076 Uiso 1 1 calc R . .
H13F H -1.0348 -0.0598 -0.3331 0.076 Uiso 1 1 calc R . .
C133 C -0.9338(6) 0.1132(3) -0.3670(3) 0.0563(15) Uani 1 1 d . . .
H13G H -0.8541 0.1569 -0.3404 0.084 Uiso 1 1 calc R . .
H13H H -0.9938 0.0973 -0.3386 0.084 Uiso 1 1 calc R . .
H13I H -0.9865 0.1326 -0.4002 0.084 Uiso 1 1 calc R . .
C134 C -0.7075(6) 0.1228(3) -0.4513(3) 0.0608(15) Uani 1 1 d . . .
H13J H -0.6276 0.1132 -0.4704 0.091 Uiso 1 1 calc R . .
H13K H -0.6758 0.1662 -0.4097 0.091 Uiso 1 1 calc R . .
H13L H -0.7732 0.1390 -0.4818 0.091 Uiso 1 1 calc R . .
C135 C -0.6923(5) -0.0606(3) -0.5234(2) 0.0560(14) Uani 1 1 d . . .
H13M H -0.6252 -0.0125 -0.5239 0.084 Uiso 1 1 calc R . .
H13N H -0.7570 -0.0832 -0.5663 0.084 Uiso 1 1 calc R . .
H13O H -0.6428 -0.1018 -0.5141 0.084 Uiso 1 1 calc R . .
C141 C -0.5973(4) -0.0465(2) -0.1658(2) 0.0304(9) Uani 1 1 d . . .
C142 C -0.6245(5) -0.1291(3) -0.1663(2) 0.0383(11) Uani 1 1 d . . .
H14A H -0.6100 -0.1692 -0.2018 0.046 Uiso 1 1 calc R . .
C143 C -0.6725(5) -0.1520(3) -0.1151(2) 0.0461(12) Uani 1 1 d . . .
H14B H -0.6897 -0.2078 -0.1159 0.055 Uiso 1 1 calc R . .
C144 C -0.6957(5) -0.0950(3) -0.0632(2) 0.0504(13) Uani 1 1 d . . .
H14C H -0.7293 -0.1112 -0.0286 0.060 Uiso 1 1 calc R . .
C145 C -0.6690(5) -0.0135(3) -0.0624(3) 0.0503(13) Uani 1 1 d . . .
H14D H -0.6830 0.0263 -0.0264 0.060 Uiso 1 1 calc R . .
C146 C -0.6222(5) 0.0108(3) -0.1135(2) 0.0405(11) Uani 1 1 d . . .
H14E H -0.6071 0.0666 -0.1128 0.049 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 '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
Cl14 Ta1 Cl12 152.96(4) . . ?
Cl14 Ta1 Cl11 89.12(4) . . ?
Cl12 Ta1 Cl11 84.79(4) . . ?
Cl14 Ta1 Cl13 88.24(4) . . ?
Cl12 Ta1 Cl13 84.91(4) . . ?
Cl11 Ta1 Cl13 151.77(4) . . ?
Cl14 Ta1 C53 125.11(11) . . ?
Cl12 Ta1 C53 80.64(11) . . ?
Cl11 Ta1 C53 85.13(11) . . ?
Cl13 Ta1 C53 118.88(10) . . ?
Cl14 Ta1 C54 125.42(11) . . ?
Cl12 Ta1 C54 80.10(11) . . ?
Cl11 Ta1 C54 118.40(11) . . ?
Cl13 Ta1 C54 85.46(11) . . ?
C53 Ta1 C54 33.65(14) . . ?
Cl14 Ta1 C52 92.22(11) . . ?
Cl12 Ta1 C52 111.93(11) . . ?
Cl11 Ta1 C52 77.27(10) . . ?
Cl13 Ta1 C52 130.92(10) . . ?
C53 Ta1 C52 33.39(14) . . ?
C54 Ta1 C52 55.23(14) . . ?
Cl14 Ta1 C55 93.18(10) . . ?
Cl12 Ta1 C55 110.44(10) . . ?
Cl11 Ta1 C55 131.85(10) . . ?
Cl13 Ta1 C55 76.37(10) . . ?
C53 Ta1 C55 54.99(14) . . ?
C54 Ta1 C55 32.88(14) . . ?
C52 Ta1 C55 54.59(14) . . ?
Cl14 Ta1 C51 74.40(10) . . ?
Cl12 Ta1 C51 132.63(10) . . ?
Cl11 Ta1 C51 103.91(11) . . ?
Cl13 Ta1 C51 102.40(11) . . ?
C53 Ta1 C51 54.59(14) . . ?
C54 Ta1 C51 54.51(14) . . ?
C52 Ta1 C51 32.51(14) . . ?
C55 Ta1 C51 32.78(13) . . ?
Cl14 Ta1 P1 74.24(4) . . ?
Cl12 Ta1 P1 78.73(4) . . ?
Cl11 Ta1 P1 77.62(4) . . ?
Cl13 Ta1 P1 74.61(4) . . ?
C53 Ta1 P1 154.12(11) . . ?
C54 Ta1 P1 151.99(11) . . ?
C52 Ta1 P1 151.56(10) . . ?
C55 Ta1 P1 148.59(10) . . ?
C51 Ta1 P1 148.57(10) . . ?
Cl23 Ta2 Cl24 86.26(5) . . ?
Cl23 Ta2 Cl22 152.16(4) . . ?
Cl24 Ta2 Cl22 89.54(4) . . ?
Cl23 Ta2 Cl21 85.66(4) . . ?
Cl24 Ta2 Cl21 152.46(4) . . ?
Cl22 Ta2 Cl21 85.47(4) . . ?
Cl23 Ta2 C122 125.27(11) . . ?
Cl24 Ta2 C122 121.70(11) . . ?
Cl22 Ta2 C122 79.85(11) . . ?
Cl21 Ta2 C122 84.05(11) . . ?
Cl23 Ta2 C121 128.73(11) . . ?
Cl24 Ta2 C121 88.15(11) . . ?
Cl22 Ta2 C121 78.52(11) . . ?
Cl21 Ta2 C121 117.16(11) . . ?
C122 Ta2 C121 33.56(14) . . ?
Cl23 Ta2 C123 91.89(11) . . ?
Cl24 Ta2 C123 129.38(11) . . ?
Cl22 Ta2 C123 111.70(12) . . ?
Cl21 Ta2 C123 77.20(11) . . ?
C122 Ta2 C123 33.47(14) . . ?
C121 Ta2 C123 54.93(14) . . ?
Cl23 Ta2 C124 76.31(11) . . ?
Cl24 Ta2 C124 99.06(11) . . ?
Cl22 Ta2 C124 131.50(11) . . ?
Cl21 Ta2 C124 104.51(11) . . ?
C122 Ta2 C124 55.03(15) . . ?
C121 Ta2 C124 54.42(14) . . ?
C123 Ta2 C124 32.77(15) . . ?
Cl23 Ta2 C125 97.27(11) . . ?
Cl24 Ta2 C125 76.03(10) . . ?
Cl22 Ta2 C125 108.39(11) . . ?
Cl21 Ta2 C125 131.15(10) . . ?
C122 Ta2 C125 54.66(15) . . ?
C121 Ta2 C125 32.54(14) . . ?
C123 Ta2 C125 54.01(14) . . ?
C124 Ta2 C125 32.39(14) . . ?
Cl23 Ta2 P2 78.89(4) . . ?
Cl24 Ta2 P2 78.83(4) . . ?
Cl22 Ta2 P2 73.30(4) . . ?
Cl21 Ta2 P2 73.78(4) . . ?
C122 Ta2 P2 146.15(11) . . ?
C121 Ta2 P2 148.90(10) . . ?
C123 Ta2 P2 150.08(11) . . ?
C124 Ta2 P2 155.20(11) . . ?
C125 Ta2 P2 154.78(10) . . ?
C11 P1 C21 88.9(2) . . ?
C11 P1 C71 106.6(2) . . ?
C21 P1 C71 100.0(2) . . ?
C11 P1 Ta1 117.37(15) . . ?
C21 P1 Ta1 125.45(18) . . ?
C71 P1 Ta1 114.40(15) . . ?
C81 P2 C91 89.52(19) . . ?
C81 P2 C141 99.66(19) . . ?
C91 P2 C141 104.92(19) . . ?
C81 P2 Ta2 122.76(14) . . ?
C91 P2 Ta2 118.03(15) . . ?
C141 P2 Ta2 117.18(14) . . ?
C15 C11 C12 110.3(4) . . ?
C15 C11 P1 137.5(4) . . ?
C12 C11 P1 111.6(3) . . ?
C13 C12 C11 101.1(4) . . ?
C13 C12 C32 109.0(4) . . ?
C11 C12 C32 112.2(4) . . ?
C13 C12 C22 121.9(4) . . ?
C11 C12 C22 103.1(4) . . ?
C32 C12 C22 109.1(4) . . ?
C14 C13 C12 109.2(5) . . ?
C14 C13 C33 126.3(6) . . ?
C12 C13 C33 123.5(6) . . ?
C13 C14 C15 110.2(5) . . ?
C13 C14 C34 127.1(6) . . ?
C15 C14 C34 122.7(5) . . ?
C11 C15 C14 108.4(5) . . ?
C11 C15 C35 130.1(5) . . ?
C14 C15 C35 121.4(5) . . ?
C25 C21 C22 111.0(4) . . ?
C25 C21 P1 137.1(4) . . ?
C22 C21 P1 110.9(3) . . ?
C21 C22 C23 100.4(4) . . ?
C21 C22 C42 113.9(4) . . ?
C23 C22 C42 110.2(4) . . ?
C21 C22 C12 101.9(4) . . ?
C23 C22 C12 119.9(4) . . ?
C42 C22 C12 110.0(4) . . ?
C24 C23 C43 127.4(5) . . ?
C24 C23 C22 110.1(5) . . ?
C43 C23 C22 122.1(6) . . ?
C23 C24 C25 111.0(5) . . ?
C23 C24 C44 127.3(6) . . ?
C25 C24 C44 121.7(6) . . ?
C21 C25 C45 130.6(5) . . ?
C21 C25 C24 107.5(5) . . ?
C45 C25 C24 121.9(5) . . ?
C52 C51 C55 108.5(4) . . ?
C52 C51 C61 126.7(4) . . ?
C55 C51 C61 124.0(4) . . ?
C52 C51 Ta1 72.4(3) . . ?
C55 C51 Ta1 72.9(2) . . ?
C61 C51 Ta1 128.6(3) . . ?
C51 C52 C53 108.0(4) . . ?
C51 C52 C62 125.1(4) . . ?
C53 C52 C62 126.3(4) . . ?
C51 C52 Ta1 75.1(3) . . ?
C53 C52 Ta1 72.2(2) . . ?
C62 C52 Ta1 125.9(3) . . ?
C52 C53 C54 107.4(4) . . ?
C52 C53 C63 125.0(4) . . ?
C54 C53 C63 127.1(4) . . ?
C52 C53 Ta1 74.4(2) . . ?
C54 C53 Ta1 73.2(2) . . ?
C63 C53 Ta1 123.8(3) . . ?
C55 C54 C53 108.2(4) . . ?
C55 C54 C64 124.5(4) . . ?
C53 C54 C64 127.0(4) . . ?
C55 C54 Ta1 75.3(2) . . ?
C53 C54 Ta1 73.1(2) . . ?
C64 C54 Ta1 122.8(3) . . ?
C54 C55 C51 107.9(4) . . ?
C54 C55 C65 127.1(4) . . ?
C51 C55 C65 124.4(4) . . ?
C54 C55 Ta1 71.8(2) . . ?
C51 C55 Ta1 74.3(2) . . ?
C65 C55 Ta1 126.8(3) . . ?
C72 C71 C76 118.3(4) . . ?
C72 C71 P1 118.6(3) . . ?
C76 C71 P1 123.0(3) . . ?
C71 C72 C73 121.6(5) . . ?
C72 C73 C74 119.6(5) . . ?
C75 C74 C73 119.4(5) . . ?
C74 C75 C76 120.5(5) . . ?
C71 C76 C75 120.6(5) . . ?
C85 C81 C82 110.8(4) . . ?
C85 C81 P2 137.3(4) . . ?
C82 C81 P2 111.4(3) . . ?
C81 C82 C83 100.5(3) . . ?
C81 C82 C92 103.8(3) . . ?
C83 C82 C92 122.0(4) . . ?
C81 C82 C102 112.0(4) . . ?
C83 C82 C102 109.6(4) . . ?
C92 C82 C102 108.5(4) . . ?
C84 C83 C103 127.5(4) . . ?
C84 C83 C82 109.3(4) . . ?
C103 C83 C82 122.5(4) . . ?
C83 C84 C85 110.7(4) . . ?
C83 C84 C104 127.1(5) . . ?
C85 C84 C104 122.1(4) . . ?
C81 C85 C84 108.0(4) . . ?
C81 C85 C105 129.6(4) . . ?
C84 C85 C105 122.3(4) . . ?
C95 C91 C92 109.5(4) . . ?
C95 C91 P2 138.4(3) . . ?
C92 C91 P2 111.8(3) . . ?
C93 C92 C91 101.0(3) . . ?
C93 C92 C82 122.1(4) . . ?
C91 C92 C82 104.4(3) . . ?
C93 C92 C112 109.1(4) . . ?
C91 C92 C112 109.9(4) . . ?
C82 C92 C112 109.5(3) . . ?
C94 C93 C113 127.0(4) . . ?
C94 C93 C92 108.5(4) . . ?
C113 C93 C92 123.7(4) . . ?
C93 C94 C95 110.9(4) . . ?
C93 C94 C114 126.9(5) . . ?
C95 C94 C114 122.2(4) . . ?
C91 C95 C94 108.6(4) . . ?
C91 C95 C115 129.5(4) . . ?
C94 C95 C115 121.9(4) . . ?
C125 C121 C122 108.6(4) . . ?
C125 C121 C131 124.4(4) . . ?
C122 C121 C131 126.6(4) . . ?
C125 C121 Ta2 76.6(3) . . ?
C122 C121 Ta2 72.8(3) . . ?
C131 C121 Ta2 123.0(3) . . ?
C121 C122 C123 106.8(4) . . ?
C121 C122 C132 126.9(4) . . ?
C123 C122 C132 126.0(4) . . ?
C121 C122 Ta2 73.7(3) . . ?
C123 C122 Ta2 74.3(3) . . ?
C132 C122 Ta2 122.3(3) . . ?
C124 C123 C122 108.7(4) . . ?
C124 C123 C133 123.6(4) . . ?
C122 C123 C133 127.2(5) . . ?
C124 C123 Ta2 75.5(3) . . ?
C122 C123 Ta2 72.2(2) . . ?
C133 C123 Ta2 124.6(3) . . ?
C125 C124 C123 107.4(4) . . ?
C125 C124 C134 127.1(5) . . ?
C123 C124 C134 124.8(4) . . ?
C125 C124 Ta2 74.1(3) . . ?
C123 C124 Ta2 71.7(3) . . ?
C134 C124 Ta2 127.1(3) . . ?
C121 C125 C124 108.4(4) . . ?
C121 C125 C135 125.8(4) . . ?
C124 C125 C135 125.3(4) . . ?
C121 C125 Ta2 70.9(3) . . ?
C124 C125 Ta2 73.5(3) . . ?
C135 C125 Ta2 127.9(3) . . ?
C146 C141 C142 118.4(4) . . ?
C146 C141 P2 123.2(3) . . ?
C142 C141 P2 118.2(3) . . ?
C143 C142 C141 120.4(4) . . ?
C144 C143 C142 121.0(5) . . ?
C143 C144 C145 118.9(5) . . ?
C144 C145 C146 121.0(4) . . ?
C145 C146 C141 120.2(4) . . ?
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
Ta1 Cl14 2.3867(11) . ?
Ta1 Cl12 2.3912(11) . ?
Ta1 Cl11 2.3913(11) . ?
Ta1 Cl13 2.4026(12) . ?
Ta1 C53 2.461(4) . ?
Ta1 C54 2.462(4) . ?
Ta1 C52 2.490(4) . ?
Ta1 C55 2.506(4) . ?
Ta1 C51 2.524(5) . ?
Ta1 P1 2.8315(13) . ?
Ta2 Cl23 2.3800(12) . ?
Ta2 Cl24 2.3822(11) . ?
Ta2 Cl22 2.4012(11) . ?
Ta2 Cl21 2.4109(11) . ?
Ta2 C122 2.458(4) . ?
Ta2 C121 2.469(4) . ?
Ta2 C123 2.486(4) . ?
Ta2 C124 2.535(4) . ?
Ta2 C125 2.542(4) . ?
Ta2 P2 2.8025(12) . ?
P1 C11 1.813(5) . ?
P1 C21 1.814(4) . ?
P1 C71 1.847(5) . ?
P2 C81 1.811(4) . ?
P2 C91 1.818(4) . ?
P2 C141 1.852(4) . ?
C11 C15 1.335(6) . ?
C11 C12 1.530(6) . ?
C12 C13 1.515(8) . ?
C12 C32 1.543(7) . ?
C12 C22 1.553(6) . ?
C13 C14 1.343(8) . ?
C13 C33 1.516(8) . ?
C14 C15 1.466(7) . ?
C14 C34 1.503(7) . ?
C15 C35 1.492(7) . ?
C21 C25 1.354(6) . ?
C21 C22 1.534(7) . ?
C22 C23 1.537(7) . ?
C22 C42 1.543(7) . ?
C23 C24 1.323(8) . ?
C23 C43 1.499(8) . ?
C24 C25 1.478(8) . ?
C24 C44 1.516(7) . ?
C25 C45 1.471(8) . ?
C51 C52 1.403(6) . ?
C51 C55 1.419(6) . ?
C51 C61 1.489(6) . ?
C52 C53 1.423(6) . ?
C52 C62 1.495(6) . ?
C53 C54 1.425(6) . ?
C53 C63 1.489(6) . ?
C54 C55 1.406(6) . ?
C54 C64 1.499(6) . ?
C55 C65 1.487(6) . ?
C71 C72 1.372(6) . ?
C71 C76 1.380(6) . ?
C72 C73 1.376(6) . ?
C73 C74 1.390(7) . ?
C74 C75 1.361(7) . ?
C75 C76 1.389(7) . ?
C81 C85 1.352(5) . ?
C81 C82 1.532(6) . ?
C82 C83 1.537(6) . ?
C82 C92 1.546(6) . ?
C82 C102 1.561(6) . ?
C83 C84 1.345(6) . ?
C83 C103 1.492(7) . ?
C84 C85 1.466(6) . ?
C84 C104 1.515(5) . ?
C85 C105 1.482(6) . ?
C91 C95 1.347(5) . ?
C91 C92 1.532(6) . ?
C92 C93 1.526(6) . ?
C92 C112 1.556(6) . ?
C93 C94 1.340(6) . ?
C93 C113 1.499(6) . ?
C94 C95 1.455(6) . ?
C94 C114 1.519(6) . ?
C95 C115 1.509(6) . ?
C121 C125 1.406(6) . ?
C121 C122 1.422(6) . ?
C121 C131 1.500(6) . ?
C122 C123 1.424(6) . ?
C122 C132 1.492(6) . ?
C123 C124 1.417(6) . ?
C123 C133 1.501(6) . ?
C124 C125 1.416(6) . ?
C124 C134 1.502(6) . ?
C125 C135 1.504(6) . ?
C141 C146 1.382(5) . ?
C141 C142 1.395(6) . ?
C142 C143 1.374(6) . ?
C143 C144 1.367(6) . ?
C144 C145 1.376(7) . ?
C145 C146 1.380(6) . ?
