#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302406.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_4302406
loop_
_publ_author_name
'Lan-Chang Liang'
'Liang-Chien Cheng'
'Tzung-Ling Tsai'
'Ching-Han Hu'
'Wen-Hsin Guo'
_publ_section_title
;
Biphenolate Phosphine Complexes of Tantalum
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5697
_journal_page_last               5703
_journal_paper_doi               10.1021/ic802125z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C76 H111 O6 P2 Ta'
_chemical_formula_sum            'C76 H111 O6 P2 Ta'
_chemical_formula_weight         1363.54
_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                100.8100(10)
_cell_angle_beta                 103.6730(10)
_cell_angle_gamma                97.1500(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5129(3)
_cell_length_b                   14.7490(3)
_cell_length_c                   20.5355(5)
_cell_measurement_reflns_used    80120
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     3844.63(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1104
_diffrn_reflns_av_sigmaI/netI    0.1149
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47644
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.7397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         14017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1046P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                10029
_reflns_number_total             14017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802125z_si_002_2.cif
_cod_data_source_block           7802a
_cod_original_cell_volume        3844.62(15)
_cod_database_code               4302406
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
C1 C 0.4803(6) -0.0593(5) 0.2812(4) 0.0374(19) Uani 1 1 d . A .
C2 C 0.5274(6) -0.1319(6) 0.3038(5) 0.044(2) Uani 1 1 d . A .
C3 C 0.6469(7) -0.1208(6) 0.3289(5) 0.055(2) Uani 1 1 d . . .
C4 C 0.6917(8) -0.0336(8) 0.3868(6) 0.077(3) Uani 1 1 d . A .
H4A H 0.6627 -0.0390 0.4256 0.116 Uiso 1 1 calc R . .
H4B H 0.6741 0.0220 0.3702 0.116 Uiso 1 1 calc R . .
H4C H 0.7671 -0.0278 0.4017 0.116 Uiso 1 1 calc R . .
C5 C 0.6902(8) -0.1147(10) 0.2686(6) 0.084(4) Uani 1 1 d . A .
H5A H 0.6613 -0.1718 0.2323 0.127 Uiso 1 1 calc R . .
H5B H 0.7657 -0.1084 0.2831 0.127 Uiso 1 1 calc R . .
H5C H 0.6717 -0.0600 0.2509 0.127 Uiso 1 1 calc R . .
C6 C 0.6821(16) -0.1946(14) 0.3690(11) 0.060(5) Uiso 0.55 1 d P A 1
H6A H 0.6497 -0.1931 0.4070 0.090 Uiso 0.55 1 calc PR A 1
H6B H 0.7575 -0.1808 0.3873 0.090 Uiso 0.55 1 calc PR A 1
H6C H 0.6614 -0.2570 0.3381 0.090 Uiso 0.55 1 calc PR A 1
C6A C 0.674(2) -0.2197(18) 0.3351(15) 0.070(7) Uiso 0.45 1 d P A 2
H6A1 H 0.6497 -0.2393 0.3725 0.106 Uiso 0.45 1 calc PR A 2
H6A2 H 0.7491 -0.2163 0.3448 0.106 Uiso 0.45 1 calc PR A 2
H6A3 H 0.6400 -0.2653 0.2917 0.106 Uiso 0.45 1 calc PR A 2
C7 C 0.4631(7) -0.2145(6) 0.3003(5) 0.047(2) Uani 1 1 d . . .
H7 H 0.4946 -0.2641 0.3148 0.057 Uiso 1 1 calc R A .
C8 C 0.3586(8) -0.2296(6) 0.2776(5) 0.052(2) Uani 1 1 d . A .
C9 C 0.2898(8) -0.3215(6) 0.2769(6) 0.064(3) Uani 1 1 d . . .
C10 C 0.3498(10) -0.3856(8) 0.3135(7) 0.095(4) Uani 1 1 d . A .
H10A H 0.3027 -0.4428 0.3116 0.142 Uiso 1 1 calc R . .
H10B H 0.3819 -0.3535 0.3617 0.142 Uiso 1 1 calc R . .
H10C H 0.4037 -0.4020 0.2911 0.142 Uiso 1 1 calc R . .
C11 C 0.2408(11) -0.3741(8) 0.2019(7) 0.099(5) Uani 1 1 d . A .
H11A H 0.1968 -0.4329 0.2007 0.148 Uiso 1 1 calc R . .
H11B H 0.2954 -0.3881 0.1796 0.148 Uiso 1 1 calc R . .
H11C H 0.1987 -0.3351 0.1776 0.148 Uiso 1 1 calc R . .
C12 C 0.2036(13) -0.3007(12) 0.3129(9) 0.133(6) Uiso 1 1 d . A .
H12D H 0.1634 -0.2586 0.2907 0.199 Uiso 1 1 calc R . .
H12E H 0.2351 -0.2708 0.3615 0.199 Uiso 1 1 calc R . .
H12F H 0.1578 -0.3596 0.3091 0.199 Uiso 1 1 calc R . .
C13 C 0.3113(7) -0.1575(6) 0.2541(5) 0.046(2) Uani 1 1 d . . .
H13 H 0.2382 -0.1659 0.2374 0.055 Uiso 1 1 calc R A .
C14 C 0.3732(6) -0.0737(6) 0.2558(4) 0.042(2) Uani 1 1 d . A .
C15 C 0.2177(6) -0.0183(7) 0.1554(5) 0.050(2) Uani 1 1 d . A .
C16 C 0.2285(9) -0.0873(9) 0.1050(6) 0.083(3) Uani 1 1 d . . .
H16 H 0.2923 -0.1098 0.1107 0.100 Uiso 1 1 calc R . .
C17 C 0.1498(11) -0.1264(11) 0.0452(7) 0.111(4) Uani 1 1 d . . .
H17 H 0.1588 -0.1745 0.0103 0.133 Uiso 1 1 calc R . .
C18 C 0.0598(9) -0.0929(9) 0.0389(7) 0.090(3) Uani 1 1 d . . .
H18 H 0.0039 -0.1211 -0.0004 0.107 Uiso 1 1 calc R . .
C19 C 0.0455(11) -0.0222(11) 0.0852(7) 0.111(4) Uani 1 1 d . . .
H19 H -0.0168 0.0026 0.0771 0.133 Uiso 1 1 calc R . .
C20 C 0.1240(8) 0.0138(9) 0.1454(6) 0.083(3) Uani 1 1 d . . .
H20 H 0.1135 0.0610 0.1803 0.100 Uiso 1 1 calc R . .
C21 C 0.3393(6) 0.1680(5) 0.3397(4) 0.0345(18) Uani 1 1 d . A .
C22 C 0.3108(6) 0.2217(6) 0.3941(4) 0.0374(19) Uani 1 1 d . . .
C23 C 0.3816(7) 0.3123(6) 0.4395(5) 0.046(2) Uani 1 1 d . . .
C24 C 0.4818(7) 0.2878(7) 0.4792(5) 0.057(3) Uani 1 1 d . . .
H24A H 0.5273 0.3452 0.5083 0.086 Uiso 1 1 calc R . .
H24B H 0.5166 0.2571 0.4466 0.086 Uiso 1 1 calc R . .
H24C H 0.4656 0.2452 0.5081 0.086 Uiso 1 1 calc R . .
C25 C 0.4039(8) 0.3807(6) 0.3949(5) 0.059(3) Uani 1 1 d . . .
H25A H 0.3386 0.3954 0.3702 0.089 Uiso 1 1 calc R . .
H25B H 0.4388 0.3519 0.3617 0.089 Uiso 1 1 calc R . .
H25C H 0.4485 0.4385 0.4243 0.089 Uiso 1 1 calc R . .
C26 C 0.3303(8) 0.3622(7) 0.4910(5) 0.062(3) Uani 1 1 d . . .
H26A H 0.2657 0.3780 0.4662 0.093 Uiso 1 1 calc R . .
H26B H 0.3770 0.4198 0.5189 0.093 Uiso 1 1 calc R . .
H26C H 0.3152 0.3209 0.5209 0.093 Uiso 1 1 calc R . .
C27 C 0.2182(6) 0.1861(6) 0.4065(4) 0.041(2) Uani 1 1 d . . .
H27 H 0.1984 0.2214 0.4435 0.049 Uiso 1 1 calc R . .
C28 C 0.1525(6) 0.1030(6) 0.3691(4) 0.040(2) Uani 1 1 d . B .
C29 C 0.0518(7) 0.0690(7) 0.3851(5) 0.050(2) Uani 1 1 d . . .
C30 C 0.0395(11) 0.1312(10) 0.4511(7) 0.045(3) Uiso 0.60 1 d P B 5
H30A H 0.0962 0.1291 0.4904 0.068 Uiso 0.60 1 calc PR B 5
H30B H -0.0267 0.1080 0.4592 0.068 Uiso 0.60 1 calc PR B 5
H30C H 0.0413 0.1960 0.4458 0.068 Uiso 0.60 1 calc PR B 5
C31 C 0.0559(13) -0.0266(11) 0.4043(9) 0.052(4) Uiso 0.60 1 d P B 5
H31A H 0.1191 -0.0219 0.4409 0.078 Uiso 0.60 1 calc PR B 5
H31B H 0.0561 -0.0738 0.3638 0.078 Uiso 0.60 1 calc PR B 5
H31C H -0.0047 -0.0448 0.4204 0.078 Uiso 0.60 1 calc PR B 5
C30A C 0.0844 0.0484 0.4576 0.24(3) Uiso 0.40 1 d P B 6
H30D H 0.1529 0.0305 0.4650 0.356 Uiso 0.40 1 calc PR B 6
H30E H 0.0340 -0.0030 0.4612 0.356 Uiso 0.40 1 calc PR B 6
H30F H 0.0868 0.1046 0.4924 0.356 Uiso 0.40 1 calc PR B 6
C31A C 0.024(3) -0.044(2) 0.3676(19) 0.083(9) Uiso 0.40 1 d P B 14
H31D H 0.0763 -0.0686 0.3977 0.124 Uiso 0.40 1 calc PR B 14
H31E H 0.0218 -0.0688 0.3195 0.124 Uiso 0.40 1 calc PR B 14
H31F H -0.0442 -0.0633 0.3749 0.124 Uiso 0.40 1 calc PR B 14
C32 C -0.0377(8) 0.0770(9) 0.3291(6) 0.076(2) Uani 1 1 d . B .
H32A H -0.1025 0.0539 0.3391 0.114 Uiso 1 1 calc R . .
H32B H -0.0343 0.0395 0.2852 0.114 Uiso 1 1 calc R . .
H32C H -0.0352 0.1428 0.3263 0.114 Uiso 1 1 calc R . .
C33 C 0.1810(6) 0.0529(6) 0.3142(4) 0.0396(19) Uani 1 1 d . . .
H33 H 0.1373 -0.0033 0.2866 0.048 Uiso 1 1 calc R B .
C34 C 0.2726(6) 0.0839(6) 0.2992(4) 0.0389(19) Uani 1 1 d . A .
C35 C 0.4689(6) 0.2434(5) 0.1375(4) 0.0346(18) Uani 1 1 d . A .
C36 C 0.4069(6) 0.2918(6) 0.0963(4) 0.0391(19) Uani 1 1 d . . .
C37 C 0.3084(7) 0.3216(6) 0.1146(5) 0.050(2) Uani 1 1 d . . .
C38 C 0.2330(8) 0.2328(8) 0.1164(6) 0.076(2) Uani 1 1 d . . .
H38A H 0.2686 0.2006 0.1502 0.114 Uiso 1 1 calc R . .
H38B H 0.2109 0.1903 0.0708 0.114 Uiso 1 1 calc R . .
H38C H 0.1722 0.2521 0.1295 0.114 Uiso 1 1 calc R . .
C39 C 0.3408(9) 0.3907(9) 0.1853(7) 0.090(3) Uani 1 1 d . . .
H39A H 0.3782 0.3608 0.2200 0.135 Uiso 1 1 calc R . .
H39B H 0.2790 0.4083 0.1978 0.135 Uiso 1 1 calc R . .
H39C H 0.3858 0.4469 0.1831 0.135 Uiso 1 1 calc R . .
C40 C 0.2507(11) 0.3721(12) 0.0630(8) 0.112(4) Uani 1 1 d . . .
H40A H 0.2970 0.4280 0.0616 0.167 Uiso 1 1 calc R . .
H40B H 0.1904 0.3907 0.0770 0.167 Uiso 1 1 calc R . .
H40C H 0.2278 0.3299 0.0172 0.167 Uiso 1 1 calc R . .
C41 C 0.4350(7) 0.3103(6) 0.0396(5) 0.048(2) Uani 1 1 d . . .
H41 H 0.3919 0.3417 0.0112 0.058 Uiso 1 1 calc R . .
C42 C 0.5240(7) 0.2856(6) 0.0205(5) 0.052(2) Uani 1 1 d . C .
C43 C 0.5532(9) 0.3057(9) -0.0438(6) 0.075(3) Uani 1 1 d . . .
C44 C 0.516(4) 0.400(3) -0.064(2) 0.075(14) Uiso 0.31(3) 1 d P C 7
H44A H 0.5091 0.4412 -0.0224 0.113 Uiso 0.31(3) 1 calc PR C 7
H44B H 0.4497 0.3825 -0.0985 0.113 Uiso 0.31(3) 1 calc PR C 7
H44C H 0.5680 0.4318 -0.0817 0.113 Uiso 0.31(3) 1 calc PR C 7
C45 C 0.580(3) 0.231(3) -0.0817(19) 0.057(12) Uiso 0.31(3) 1 d P C 7
H45A H 0.5192 0.1812 -0.1021 0.086 Uiso 0.31(3) 1 calc PR C 7
H45B H 0.6340 0.2072 -0.0520 0.086 Uiso 0.31(3) 1 calc PR C 7
H45C H 0.6063 0.2507 -0.1184 0.086 Uiso 0.31(3) 1 calc PR C 7
C44A C 0.4748(15) 0.3532(15) -0.0874(10) 0.070(6) Uiso 0.69(3) 1 d P C 8
H44D H 0.4054 0.3153 -0.0992 0.104 Uiso 0.69(3) 1 calc PR C 8
H44E H 0.4944 0.3585 -0.1297 0.104 Uiso 0.69(3) 1 calc PR C 8
H44F H 0.4747 0.4159 -0.0611 0.104 Uiso 0.69(3) 1 calc PR C 8
C45A C 0.525(2) 0.2008(15) -0.0997(11) 0.089(7) Uiso 0.69(3) 1 d P C 8
H45D H 0.4520 0.1740 -0.1076 0.134 Uiso 0.69(3) 1 calc PR C 8
H45E H 0.5685 0.1585 -0.0807 0.134 Uiso 0.69(3) 1 calc PR C 8
H45F H 0.5382 0.2090 -0.1434 0.134 Uiso 0.69(3) 1 calc PR C 8
C46 C 0.6628(11) 0.3581(12) -0.0234(8) 0.112(4) Uani 1 1 d . C .
H46A H 0.6818 0.3708 -0.0644 0.167 Uiso 1 1 calc R . .
H46B H 0.7095 0.3200 -0.0018 0.167 Uiso 1 1 calc R . .
H46C H 0.6684 0.4175 0.0091 0.167 Uiso 1 1 calc R . .
C47 C 0.5840(7) 0.2373(6) 0.0623(5) 0.048(2) Uani 1 1 d . . .
H47 H 0.6442 0.2190 0.0516 0.057 Uiso 1 1 calc R C .
C48 C 0.5564(6) 0.2156(6) 0.1198(4) 0.0392(19) Uani 1 1 d . A .
C49 C 0.6770(6) 0.0639(6) 0.1295(5) 0.042(2) Uani 1 1 d . A .
C50 C 0.6267(8) 0.0191(7) 0.0618(5) 0.067(3) Uani 1 1 d . . .
H50 H 0.5676 0.0399 0.0381 0.081 Uiso 1 1 calc R . .
C51 C 0.6621(8) -0.0552(8) 0.0290(6) 0.069(2) Uani 1 1 d . . .
H51 H 0.6271 -0.0856 -0.0173 0.083 Uiso 1 1 calc R . .
C52 C 0.7481(9) -0.0859(9) 0.0626(6) 0.090(3) Uani 1 1 d . . .
H52 H 0.7720 -0.1375 0.0398 0.107 Uiso 1 1 calc R . .
C53 C 0.7985(8) -0.0419(8) 0.1288(5) 0.069(2) Uani 1 1 d . . .
H53 H 0.8574 -0.0633 0.1522 0.083 Uiso 1 1 calc R . .
C54 C 0.7647(7) 0.0337(6) 0.1622(5) 0.050(2) Uani 1 1 d . . .
H54 H 0.8018 0.0651 0.2078 0.060 Uiso 1 1 calc R . .
C55 C 0.7215(6) 0.2532(5) 0.3056(4) 0.0367(19) Uani 1 1 d . A .
C56 C 0.8035(6) 0.3089(6) 0.3596(4) 0.042(2) Uani 1 1 d . . .
C57 C 0.7937(7) 0.3356(7) 0.4329(5) 0.055(3) Uani 1 1 d . . .
C58 C 0.7063(9) 0.3978(8) 0.4326(7) 0.088(3) Uani 1 1 d . . .
H58A H 0.6411 0.3623 0.4008 0.131 Uiso 1 1 calc R . .
H58B H 0.7264 0.4551 0.4177 0.131 Uiso 1 1 calc R . .
H58C H 0.6971 0.4144 0.4790 0.131 Uiso 1 1 calc R . .
C59 C 0.7650(8) 0.2459(7) 0.4594(5) 0.060(3) Uani 1 1 d . . .
H59A H 0.7007 0.2079 0.4282 0.089 Uiso 1 1 calc R . .
H59B H 0.7556 0.2643 0.5056 0.089 Uiso 1 1 calc R . .
H59C H 0.8208 0.2091 0.4610 0.089 Uiso 1 1 calc R . .
C60 C 0.8924(8) 0.3930(9) 0.4834(5) 0.080(4) Uani 1 1 d . . .
H60A H 0.9118 0.4504 0.4684 0.119 Uiso 1 1 calc R . .
H60B H 0.9481 0.3561 0.4852 0.119 Uiso 1 1 calc R . .
H60C H 0.8809 0.4096 0.5292 0.119 Uiso 1 1 calc R . .
C61 C 0.8939(6) 0.3393(6) 0.3433(5) 0.048(2) Uani 1 1 d . . .
H61 H 0.9499 0.3760 0.3797 0.057 Uiso 1 1 calc R . .
C62 C 0.9090(6) 0.3199(5) 0.2767(5) 0.042(2) Uani 1 1 d . D .
C63 C 1.0109(7) 0.3550(6) 0.2620(5) 0.053(2) Uani 1 1 d . . .
C64 C 1.0870(9) 0.4194(9) 0.3255(7) 0.090(3) Uani 1 1 d . D .
H64A H 1.1000 0.3859 0.3628 0.135 Uiso 1 1 calc R . .
H64B H 1.0579 0.4750 0.3400 0.135 Uiso 1 1 calc R . .
H64C H 1.1522 0.4387 0.3147 0.135 Uiso 1 1 calc R . .
C65 C 1.0660(9) 0.2734(8) 0.2471(7) 0.088(3) Uani 1 1 d . D .
H65A H 1.0778 0.2436 0.2864 0.131 Uiso 1 1 calc R . .
H65B H 1.1325 0.2962 0.2393 0.131 Uiso 1 1 calc R . .
H65C H 1.0233 0.2277 0.2060 0.131 Uiso 1 1 calc R . .
C66 C 0.9913(14) 0.4126(18) 0.2125(12) 0.068(8) Uiso 0.61(5) 1 d P D 9
H66A H 0.9548 0.4619 0.2288 0.101 Uiso 0.61(5) 1 calc PR D 9
H66B H 0.9487 0.3737 0.1683 0.101 Uiso 0.61(5) 1 calc PR D 9
H66C H 1.0572 0.4413 0.2067 0.101 Uiso 0.61(5) 1 calc PR D 9
C66A C 0.993(2) 0.363(3) 0.184(2) 0.074(12) Uiso 0.39(5) 1 d P D 10
H66D H 0.9552 0.4146 0.1761 0.111 Uiso 0.39(5) 1 calc PR D 10
H66E H 0.9533 0.3045 0.1531 0.111 Uiso 0.39(5) 1 calc PR D 10
H66F H 1.0604 0.3765 0.1737 0.111 Uiso 0.39(5) 1 calc PR D 10
C67 C 0.8281(6) 0.2647(6) 0.2256(5) 0.046(2) Uani 1 1 d . . .
H67 H 0.8346 0.2488 0.1799 0.055 Uiso 1 1 calc R D .
C68 C 0.7359(6) 0.2316(5) 0.2401(4) 0.0357(18) Uani 1 1 d . A .
C69 C 0.6836(19) 0.4917(17) 0.1980(13) 0.191(9) Uiso 1 1 d . . .
H69A H 0.6217 0.4430 0.1788 0.287 Uiso 1 1 calc R . .
H69B H 0.7398 0.4726 0.1790 0.287 Uiso 1 1 calc R . .
H69C H 0.6684 0.5507 0.1860 0.287 Uiso 1 1 calc R . .
C70 C 0.7115(18) 0.5036(16) 0.2643(12) 0.164(8) Uiso 1 1 d . . .
H70A H 0.7321 0.4467 0.2787 0.197 Uiso 1 1 calc R . .
H70B H 0.6571 0.5235 0.2857 0.197 Uiso 1 1 calc R . .
C71 C 0.8516(19) 0.6074(17) 0.3518(13) 0.174(8) Uiso 1 1 d . . .
H71A H 0.8796 0.5545 0.3683 0.209 Uiso 1 1 calc R . .
H71B H 0.8022 0.6274 0.3780 0.209 Uiso 1 1 calc R . .
C72 C 0.9380(19) 0.6879(17) 0.3610(13) 0.193(9) Uiso 1 1 d . . .
H72A H 0.9754 0.7088 0.4098 0.289 Uiso 1 1 calc R . .
H72B H 0.9091 0.7399 0.3448 0.289 Uiso 1 1 calc R . .
H72C H 0.9858 0.6673 0.3344 0.289 Uiso 1 1 calc R . .
Ta1 Ta 0.49826(2) 0.13677(2) 0.252978(17) 0.03231(13) Uani 1 1 d . A .
H1' H 0.4902 0.1152 0.2082 0.039 Uiso 1 1 d R . .
P1 P 0.32312(16) 0.02719(15) 0.23180(11) 0.0374(5) Uani 1 1 d . . .
P2 P 0.62577(15) 0.15316(14) 0.17848(11) 0.0355(5) Uani 1 1 d . . .
O1 O 0.5348(4) 0.0256(4) 0.2855(3) 0.0382(13) Uani 1 1 d . . .
O2 O 0.4315(4) 0.1931(4) 0.3255(3) 0.0372(13) Uani 1 1 d . . .
O3 O 0.4491(4) 0.2229(3) 0.1951(3) 0.0349(12) Uani 1 1 d . . .
O4 O 0.6294(4) 0.2204(4) 0.3164(3) 0.0388(13) Uani 1 1 d . . .
O5 O 0.8004(11) 0.5794(11) 0.2788(9) 0.177(5) Uani 1 1 d . . .
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'
Ta Ta -0.7052 6.5227 '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'
O O 0.0106 0.0060 '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
O1 C1 C14 118.2(7) . . ?
O1 C1 C2 122.4(7) . . ?
C14 C1 C2 119.4(7) . . ?
C7 C2 C1 117.4(8) . . ?
C7 C2 C3 121.4(7) . . ?
C1 C2 C3 121.2(7) . . ?
C5 C3 C4 110.7(9) . . ?
C5 C3 C6 115.9(11) . . ?
C4 C3 C6 98.2(11) . . ?
C5 C3 C2 107.9(8) . . ?
C4 C3 C2 110.8(8) . . ?
C6 C3 C2 113.0(10) . . ?
C5 C3 C6A 95.5(13) . . ?
C4 C3 C6A 122.4(13) . . ?
C6 C3 C6A 26.1(11) . . ?
C2 C3 C6A 107.9(12) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C6A H6A1 109.5 . . ?
C3 C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C3 C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C8 C7 C2 124.6(8) . . ?
C8 C7 H7 117.7 . . ?
C2 C7 H7 117.7 . . ?
C7 C8 C13 118.1(8) . . ?
C7 C8 C9 122.8(9) . . ?
C13 C8 C9 119.0(9) . . ?
C10 C9 C11 107.9(9) . . ?
C10 C9 C8 112.7(9) . . ?
C11 C9 C8 108.7(9) . . ?
C10 C9 C12 107.2(11) . . ?
C11 C9 C12 109.7(11) . . ?
C8 C9 C12 110.6(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12D 109.5 . . ?
C9 C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
C9 C12 H12F 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C14 C13 C8 119.2(8) . . ?
C14 C13 H13 120.4 . . ?
C8 C13 H13 120.4 . . ?
C1 C14 C13 121.3(8) . . ?
C1 C14 P1 114.5(6) . . ?
C13 C14 P1 124.0(7) . . ?
C16 C15 C20 117.6(9) . . ?
C16 C15 P1 119.5(7) . . ?
C20 C15 P1 122.9(8) . . ?
C15 C16 C17 122.4(11) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 117.1(13) . . ?
C18 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?
C19 C18 C17 123.5(12) . . ?
C19 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C18 C19 C20 118.2(13) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C19 C20 C15 121.0(11) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
O2 C21 C22 121.7(7) . . ?
O2 C21 C34 118.7(7) . . ?
C22 C21 C34 119.6(7) . . ?
C27 C22 C21 116.6(7) . . ?
C27 C22 C23 122.3(7) . . ?
C21 C22 C23 121.1(7) . . ?
C26 C23 C24 108.6(8) . . ?
C26 C23 C25 106.8(8) . . ?
C24 C23 C25 111.1(8) . . ?
C26 C23 C22 111.4(7) . . ?
C24 C23 C22 109.0(7) . . ?
C25 C23 C22 110.0(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C22 125.3(8) . . ?
C28 C27 H27 117.4 . . ?
C22 C27 H27 117.4 . . ?
C33 C28 C27 116.9(7) . . ?
C33 C28 C29 120.6(8) . . ?
C27 C28 C29 122.4(8) . . ?
C32 C29 C28 109.7(8) . . ?
C32 C29 C31 118.2(10) . . ?
C28 C29 C31 109.2(9) . . ?
C32 C29 C30 105.1(9) . . ?
C28 C29 C30 111.8(9) . . ?
C31 C29 C30 102.5(10) . . ?
C32 C29 C30A 144.7(8) . . ?
C28 C29 C30A 105.3(6) . . ?
C31 C29 C30A 51.7(7) . . ?
C30 C29 C30A 55.7(6) . . ?
C32 C29 C31A 93.0(14) . . ?
C28 C29 C31A 111.8(14) . . ?
C31 C29 C31A 27.6(12) . . ?
C30 C29 C31A 122.8(15) . . ?
C30A C29 C31A 78.5(14) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C34 120.9(8) . . ?
C28 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C21 120.7(7) . . ?
C33 C34 P1 127.0(6) . . ?
C21 C34 P1 112.3(6) . . ?
O3 C35 C48 117.4(7) . . ?
O3 C35 C36 122.8(7) . . ?
C48 C35 C36 119.8(8) . . ?
C41 C36 C35 118.0(7) . . ?
C41 C36 C37 121.7(7) . . ?
C35 C36 C37 120.3(7) . . ?
C40 C37 C39 106.9(10) . . ?
C40 C37 C36 112.3(8) . . ?
C39 C37 C36 109.0(8) . . ?
C40 C37 C38 108.7(9) . . ?
C39 C37 C38 110.1(9) . . ?
C36 C37 C38 109.8(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 C42 124.4(8) . . ?
C36 C41 H41 117.8 . . ?
C42 C41 H41 117.8 . . ?
C47 C42 C41 116.3(8) . . ?
C47 C42 C43 120.1(8) . . ?
C41 C42 C43 123.5(8) . . ?
C45 C43 C46 91(2) . . ?
C45 C43 C42 113.7(17) . . ?
C46 C43 C42 109.2(10) . . ?
C45 C43 C44A 113(2) . . ?
C46 C43 C44A 113.8(12) . . ?
C42 C43 C44A 113.8(10) . . ?
C45 C43 C44 131(2) . . ?
C46 C43 C44 88(2) . . ?
C42 C43 C44 112.5(17) . . ?
C44A C43 C44 30.0(15) . . ?
C45 C43 C45A 27.3(17) . . ?
C46 C43 C45A 117.9(13) . . ?
C42 C43 C45A 105.0(11) . . ?
C44A C43 C45A 96.6(14) . . ?
C44 C43 C45A 124(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C44A H44D 109.5 . . ?
C43 C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43 C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43 C45A H45D 109.5 . . ?
C43 C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C43 C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 C48 120.8(8) . . ?
C42 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C35 120.7(8) . . ?
C47 C48 P2 125.9(6) . . ?
C35 C48 P2 113.4(6) . . ?
C50 C49 C54 118.6(8) . . ?
C50 C49 P2 122.2(7) . . ?
C54 C49 P2 119.0(7) . . ?
C51 C50 C49 120.3(9) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.5(10) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C53 C52 C51 119.6(11) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.6(10) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 120.4(8) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
O4 C55 C68 119.8(6) . . ?
O4 C55 C56 121.6(7) . . ?
C68 C55 C56 118.7(7) . . ?
C61 C56 C55 117.2(8) . . ?
C61 C56 C57 121.1(8) . . ?
C55 C56 C57 121.8(7) . . ?
C60 C57 C56 113.1(8) . . ?
C60 C57 C59 107.6(8) . . ?
C56 C57 C59 110.5(7) . . ?
C60 C57 C58 107.4(9) . . ?
C56 C57 C58 108.0(8) . . ?
C59 C57 C58 110.2(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 C62 124.9(8) . . ?
C56 C61 H61 117.5 . . ?
C62 C61 H61 117.5 . . ?
C67 C62 C61 116.4(7) . . ?
C67 C62 C63 121.0(8) . . ?
C61 C62 C63 122.5(8) . . ?
C66 C63 C65 118.7(14) . . ?
C66 C63 C64 105.0(13) . . ?
C65 C63 C64 102.9(9) . . ?
C66 C63 C62 109.0(10) . . ?
C65 C63 C62 109.3(8) . . ?
C64 C63 C62 111.7(8) . . ?
C66 C63 C66A 32.0(12) . . ?
C65 C63 C66A 89.4(18) . . ?
C64 C63 C66A 127.8(16) . . ?
C62 C63 C66A 111.3(13) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C66A H66D 109.5 . . ?
C63 C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C63 C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C62 C67 C68 120.5(8) . . ?
C62 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C55 C68 C67 122.4(7) . . ?
C55 C68 P2 112.6(6) . . ?
C67 C68 P2 125.0(7) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C69 C70 O5 98(2) . . ?
C69 C70 H70A 112.2 . . ?
O5 C70 H70A 112.2 . . ?
C69 C70 H70B 112.2 . . ?
O5 C70 H70B 112.2 . . ?
H70A C70 H70B 109.8 . . ?
O5 C71 C72 107(2) . . ?
O5 C71 H71A 110.4 . . ?
C72 C71 H71A 110.4 . . ?
O5 C71 H71B 110.4 . . ?
C72 C71 H71B 110.4 . . ?
H71A C71 H71B 108.6 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O1 Ta1 O3 163.8(2) . . ?
O1 Ta1 O2 100.6(2) . . ?
O3 Ta1 O2 91.4(2) . . ?
O1 Ta1 O4 92.6(2) . . ?
O3 Ta1 O4 99.6(2) . . ?
O2 Ta1 O4 84.0(2) . . ?
O1 Ta1 P2 99.38(16) . . ?
O3 Ta1 P2 74.07(16) . . ?
O2 Ta1 P2 150.76(15) . . ?
O4 Ta1 P2 73.96(16) . . ?
O1 Ta1 P1 75.14(15) . . ?
O3 Ta1 P1 98.07(16) . . ?
O2 Ta1 P1 73.71(15) . . ?
O4 Ta1 P1 151.74(16) . . ?
P2 Ta1 P1 132.48(7) . . ?
O1 Ta1 H1' 98.8 . . ?
O3 Ta1 H1' 65.5 . . ?
O2 Ta1 H1' 145.7 . . ?
O4 Ta1 H1' 123.1 . . ?
P2 Ta1 H1' 49.2 . . ?
P1 Ta1 H1' 84.4 . . ?
C34 P1 C15 108.6(4) . . ?
C34 P1 C14 108.9(4) . . ?
C15 P1 C14 106.1(4) . . ?
C34 P1 Ta1 101.9(3) . . ?
C15 P1 Ta1 131.6(3) . . ?
C14 P1 Ta1 98.1(3) . . ?
C48 P2 C68 110.4(4) . . ?
C48 P2 C49 108.3(4) . . ?
C68 P2 C49 106.7(4) . . ?
C48 P2 Ta1 99.3(3) . . ?
C68 P2 Ta1 101.3(3) . . ?
C49 P2 Ta1 130.0(3) . . ?
C1 O1 Ta1 133.4(5) . . ?
C21 O2 Ta1 133.4(5) . . ?
C35 O3 Ta1 133.6(5) . . ?
C55 O4 Ta1 132.3(5) . . ?
C71 O5 C70 111.1(18) . . ?
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
C1 O1 1.348(9) . ?
C1 C14 1.392(11) . ?
C1 C2 1.407(11) . ?
C2 C7 1.386(12) . ?
C2 C3 1.553(12) . ?
C3 C5 1.503(15) . ?
C3 C4 1.525(14) . ?
C3 C6 1.54(2) . ?
C3 C6A 1.57(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7 C8 1.354(12) . ?
C7 H7 0.9500 . ?
C8 C13 1.410(12) . ?
C8 C9 1.541(12) . ?
C9 C10 1.512(15) . ?
C9 C11 1.534(16) . ?
C9 C12 1.552(19) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 C14 1.393(11) . ?
C13 H13 0.9500 . ?
C14 P1 1.812(9) . ?
C15 C16 1.359(14) . ?
C15 C20 1.389(13) . ?
C15 P1 1.803(9) . ?
C16 C17 1.391(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.357(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.340(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(16) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 O2 1.368(9) . ?
C21 C22 1.404(11) . ?
C21 C34 1.422(11) . ?
C22 C27 1.395(11) . ?
C22 C23 1.538(12) . ?
C23 C26 1.524(12) . ?
C23 C24 1.529(12) . ?
C23 C25 1.532(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.390(11) . ?
C27 H27 0.9500 . ?
C28 C33 1.389(12) . ?
C28 C29 1.522(12) . ?
C29 C32 1.492(13) . ?
C29 C31 1.537(17) . ?
C29 C30 1.545(16) . ?
C29 C30A 1.548(9) . ?
C29 C31A 1.61(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.389(11) . ?
C33 H33 0.9500 . ?
C34 P1 1.799(9) . ?
C35 O3 1.351(9) . ?
C35 C48 1.402(11) . ?
C35 C36 1.402(11) . ?
C36 C41 1.370(12) . ?
C36 C37 1.558(12) . ?
C37 C40 1.528(14) . ?
C37 C39 1.540(15) . ?
C37 C38 1.568(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.419(12) . ?
C41 H41 0.9500 . ?
C42 C47 1.394(12) . ?
C42 C43 1.532(13) . ?
C43 C45 1.37(3) . ?
C43 C46 1.505(18) . ?
C43 C44A 1.545(18) . ?
C43 C44 1.62(4) . ?
C43 C45A 1.69(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.400(12) . ?
C47 H47 0.9500 . ?
C48 P2 1.809(8) . ?
C49 C50 1.387(13) . ?
C49 C54 1.386(11) . ?
C49 P2 1.812(8) . ?
C50 C51 1.375(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.361(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(12) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 O4 1.361(9) . ?
C55 C68 1.390(11) . ?
C55 C56 1.408(11) . ?
C56 C61 1.384(12) . ?
C56 C57 1.523(13) . ?
C57 C60 1.519(12) . ?
C57 C59 1.562(14) . ?
C57 C58 1.582(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.412(12) . ?
C61 H61 0.9500 . ?
C62 C67 1.370(12) . ?
C62 C63 1.528(11) . ?
C63 C66 1.440(19) . ?
C63 C65 1.513(14) . ?
C63 C64 1.524(15) . ?
C63 C66A 1.60(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67 C68 1.399(11) . ?
C67 H67 0.9500 . ?
C68 P2 1.812(8) . ?
C69 C70 1.30(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 O5 1.47(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 O5 1.45(2) . ?
C71 C72 1.51(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Ta1 O1 1.959(5) . ?
Ta1 O3 1.968(5) . ?
Ta1 O2 2.019(5) . ?
Ta1 O4 2.030(5) . ?
Ta1 P2 2.579(2) . ?
Ta1 P1 2.588(2) . ?
Ta1 H1' 0.8897 . ?
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
O1 C1 C2 C7 176.7(8) . . . . ?
C14 C1 C2 C7 -0.9(13) . . . . ?
O1 C1 C2 C3 -5.6(13) . . . . ?
C14 C1 C2 C3 176.8(8) . . . . ?
C7 C2 C3 C5 111.6(10) . . . . ?
C1 C2 C3 C5 -66.0(11) . . . . ?
C7 C2 C3 C4 -127.0(10) . . . . ?
C1 C2 C3 C4 55.4(12) . . . . ?
C7 C2 C3 C6 -17.8(15) . . . . ?
C1 C2 C3 C6 164.5(12) . . . . ?
C7 C2 C3 C6A 9.5(16) . . . . ?
C1 C2 C3 C6A -168.1(13) . . . . ?
C1 C2 C7 C8 -1.0(14) . . . . ?
C3 C2 C7 C8 -178.7(9) . . . . ?
C2 C7 C8 C13 1.8(15) . . . . ?
C2 C7 C8 C9 -177.9(9) . . . . ?
C7 C8 C9 C10 8.6(14) . . . . ?
C13 C8 C9 C10 -171.1(9) . . . . ?
C7 C8 C9 C11 -110.9(12) . . . . ?
C13 C8 C9 C11 69.4(12) . . . . ?
C7 C8 C9 C12 128.6(12) . . . . ?
C13 C8 C9 C12 -51.1(14) . . . . ?
C7 C8 C13 C14 -0.7(13) . . . . ?
C9 C8 C13 C14 179.0(8) . . . . ?
O1 C1 C14 C13 -175.8(8) . . . . ?
C2 C1 C14 C13 1.9(13) . . . . ?
O1 C1 C14 P1 0.1(10) . . . . ?
C2 C1 C14 P1 177.8(6) . . . . ?
C8 C13 C14 C1 -1.1(13) . . . . ?
C8 C13 C14 P1 -176.5(7) . . . . ?
C20 C15 C16 C17 -1(2) . . . . ?
P1 C15 C16 C17 179.1(12) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C19 3(3) . . . . ?
C17 C18 C19 C20 -5(3) . . . . ?
C18 C19 C20 C15 4(2) . . . . ?
C16 C15 C20 C19 -1.4(19) . . . . ?
P1 C15 C20 C19 178.9(11) . . . . ?
O2 C21 C22 C27 -175.9(7) . . . . ?
C34 C21 C22 C27 2.2(11) . . . . ?
O2 C21 C22 C23 1.1(11) . . . . ?
C34 C21 C22 C23 179.2(7) . . . . ?
C27 C22 C23 C26 -7.9(11) . . . . ?
C21 C22 C23 C26 175.3(8) . . . . ?
C27 C22 C23 C24 111.9(9) . . . . ?
C21 C22 C23 C24 -64.9(10) . . . . ?
C27 C22 C23 C25 -126.1(8) . . . . ?
C21 C22 C23 C25 57.1(10) . . . . ?
C21 C22 C27 C28 -0.6(12) . . . . ?
C23 C22 C27 C28 -177.6(7) . . . . ?
C22 C27 C28 C33 -1.4(12) . . . . ?
C22 C27 C28 C29 -179.2(8) . . . . ?
C33 C28 C29 C32 -68.0(11) . . . . ?
C27 C28 C29 C32 109.8(10) . . . . ?
C33 C28 C29 C31 63.1(12) . . . . ?
C27 C28 C29 C31 -119.2(11) . . . . ?
C33 C28 C29 C30 175.9(8) . . . . ?
C27 C28 C29 C30 -6.4(12) . . . . ?
C33 C28 C29 C30A 117.2(8) . . . . ?
C27 C28 C29 C30A -65.0(9) . . . . ?
C33 C28 C29 C31A 33.8(17) . . . . ?
C27 C28 C29 C31A -148.5(15) . . . . ?
C27 C28 C33 C34 1.7(12) . . . . ?
C29 C28 C33 C34 179.6(7) . . . . ?
C28 C33 C34 C21 -0.2(12) . . . . ?
C28 C33 C34 P1 178.5(6) . . . . ?
O2 C21 C34 C33 176.3(7) . . . . ?
C22 C21 C34 C33 -1.9(11) . . . . ?
O2 C21 C34 P1 -2.5(9) . . . . ?
C22 C21 C34 P1 179.3(6) . . . . ?
O3 C35 C36 C41 178.9(7) . . . . ?
C48 C35 C36 C41 -0.1(12) . . . . ?
O3 C35 C36 C37 -2.1(12) . . . . ?
C48 C35 C36 C37 178.9(7) . . . . ?
C41 C36 C37 C40 -0.2(14) . . . . ?
C35 C36 C37 C40 -179.2(10) . . . . ?
C41 C36 C37 C39 -118.5(10) . . . . ?
C35 C36 C37 C39 62.6(11) . . . . ?
C41 C36 C37 C38 120.8(9) . . . . ?
C35 C36 C37 C38 -58.1(11) . . . . ?
C35 C36 C41 C42 -1.5(14) . . . . ?
C37 C36 C41 C42 179.5(8) . . . . ?
C36 C41 C42 C47 1.6(14) . . . . ?
C36 C41 C42 C43 179.1(10) . . . . ?
C47 C42 C43 C45 44(2) . . . . ?
C41 C42 C43 C45 -133(2) . . . . ?
C47 C42 C43 C46 -55.9(14) . . . . ?
C41 C42 C43 C46 126.7(11) . . . . ?
C47 C42 C43 C44A 175.7(12) . . . . ?
C41 C42 C43 C44A -1.7(18) . . . . ?
C47 C42 C43 C44 -152(2) . . . . ?
C41 C42 C43 C44 31(2) . . . . ?
C47 C42 C43 C45A 71.4(14) . . . . ?
C41 C42 C43 C45A -106.0(13) . . . . ?
C41 C42 C47 C48 -0.3(13) . . . . ?
C43 C42 C47 C48 -177.8(9) . . . . ?
C42 C47 C48 C35 -1.2(13) . . . . ?
C42 C47 C48 P2 179.7(7) . . . . ?
O3 C35 C48 C47 -177.7(7) . . . . ?
C36 C35 C48 C47 1.4(12) . . . . ?
O3 C35 C48 P2 1.5(9) . . . . ?
C36 C35 C48 P2 -179.4(6) . . . . ?
C54 C49 C50 C51 1.8(16) . . . . ?
P2 C49 C50 C51 -172.9(9) . . . . ?
C49 C50 C51 C52 -0.3(19) . . . . ?
C50 C51 C52 C53 0(2) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
C52 C53 C54 C49 2.0(18) . . . . ?
C50 C49 C54 C53 -2.6(15) . . . . ?
P2 C49 C54 C53 172.2(8) . . . . ?
O4 C55 C56 C61 -179.6(7) . . . . ?
C68 C55 C56 C61 0.5(12) . . . . ?
O4 C55 C56 C57 -0.1(12) . . . . ?
C68 C55 C56 C57 180.0(8) . . . . ?
C61 C56 C57 C60 -2.5(13) . . . . ?
C55 C56 C57 C60 178.0(9) . . . . ?
C61 C56 C57 C59 -123.2(9) . . . . ?
C55 C56 C57 C59 57.3(11) . . . . ?
C61 C56 C57 C58 116.2(9) . . . . ?
C55 C56 C57 C58 -63.3(11) . . . . ?
C55 C56 C61 C62 1.1(13) . . . . ?
C57 C56 C61 C62 -178.4(8) . . . . ?
C56 C61 C62 C67 -1.8(13) . . . . ?
C56 C61 C62 C63 -179.7(8) . . . . ?
C67 C62 C63 C66 61.3(16) . . . . ?
C61 C62 C63 C66 -120.9(15) . . . . ?
C67 C62 C63 C65 -69.9(12) . . . . ?
C61 C62 C63 C65 107.8(10) . . . . ?
C67 C62 C63 C64 176.8(9) . . . . ?
C61 C62 C63 C64 -5.4(12) . . . . ?
C67 C62 C63 C66A 27(2) . . . . ?
C61 C62 C63 C66A -155.0(19) . . . . ?
C61 C62 C67 C68 0.9(12) . . . . ?
C63 C62 C67 C68 178.8(7) . . . . ?
O4 C55 C68 C67 178.8(7) . . . . ?
C56 C55 C68 C67 -1.4(12) . . . . ?
O4 C55 C68 P2 -3.7(9) . . . . ?
C56 C55 C68 P2 176.2(6) . . . . ?
C62 C67 C68 C55 0.6(13) . . . . ?
C62 C67 C68 P2 -176.5(6) . . . . ?
C33 C34 P1 C15 40.9(8) . . . . ?
C21 C34 P1 C15 -140.3(6) . . . . ?
C33 C34 P1 C14 -74.2(8) . . . . ?
C21 C34 P1 C14 104.6(6) . . . . ?
C33 C34 P1 Ta1 -177.1(7) . . . . ?
C21 C34 P1 Ta1 1.6(6) . . . . ?
C16 C15 P1 C34 -159.9(9) . . . . ?
C20 C15 P1 C34 19.8(11) . . . . ?
C16 C15 P1 C14 -43.0(10) . . . . ?
C20 C15 P1 C14 136.7(10) . . . . ?
C16 C15 P1 Ta1 73.9(10) . . . . ?
C20 C15 P1 Ta1 -106.4(9) . . . . ?
C1 C14 P1 C34 -101.0(7) . . . . ?
C13 C14 P1 C34 74.7(8) . . . . ?
C1 C14 P1 C15 142.3(7) . . . . ?
C13 C14 P1 C15 -42.0(9) . . . . ?
C1 C14 P1 Ta1 4.6(7) . . . . ?
C13 C14 P1 Ta1 -179.7(7) . . . . ?
O1 Ta1 P1 C34 105.6(3) . . . . ?
O3 Ta1 P1 C34 -89.5(3) . . . . ?
O2 Ta1 P1 C34 -0.4(3) . . . . ?
O4 Ta1 P1 C34 39.0(4) . . . . ?
P2 Ta1 P1 C34 -165.2(3) . . . . ?
O1 Ta1 P1 C15 -125.8(5) . . . . ?
O3 Ta1 P1 C15 39.1(5) . . . . ?
O2 Ta1 P1 C15 128.2(5) . . . . ?
O4 Ta1 P1 C15 167.5(5) . . . . ?
P2 Ta1 P1 C15 -36.6(4) . . . . ?
O1 Ta1 P1 C14 -5.7(3) . . . . ?
O3 Ta1 P1 C14 159.2(3) . . . . ?
O2 Ta1 P1 C14 -111.7(3) . . . . ?
O4 Ta1 P1 C14 -72.4(4) . . . . ?
P2 Ta1 P1 C14 83.5(3) . . . . ?
C47 C48 P2 C68 80.4(8) . . . . ?
C35 C48 P2 C68 -98.7(6) . . . . ?
C47 C48 P2 C49 -36.1(8) . . . . ?
C35 C48 P2 C49 144.8(6) . . . . ?
C47 C48 P2 Ta1 -173.8(7) . . . . ?
C35 C48 P2 Ta1 7.1(6) . . . . ?
C55 C68 P2 C48 107.8(6) . . . . ?
C67 C68 P2 C48 -74.7(8) . . . . ?
C55 C68 P2 C49 -134.7(6) . . . . ?
C67 C68 P2 C49 42.8(8) . . . . ?
C55 C68 P2 Ta1 3.4(6) . . . . ?
C67 C68 P2 Ta1 -179.2(7) . . . . ?
C50 C49 P2 C48 -31.8(9) . . . . ?
C54 C49 P2 C48 153.6(7) . . . . ?
C50 C49 P2 C68 -150.6(8) . . . . ?
C54 C49 P2 C68 34.7(8) . . . . ?
C50 C49 P2 Ta1 88.2(9) . . . . ?
C54 C49 P2 Ta1 -86.4(7) . . . . ?
O1 Ta1 P2 C48 155.1(3) . . . . ?
O3 Ta1 P2 C48 -9.7(3) . . . . ?
O2 Ta1 P2 C48 -72.3(4) . . . . ?
O4 Ta1 P2 C48 -115.0(3) . . . . ?
P1 Ta1 P2 C48 76.7(3) . . . . ?
O1 Ta1 P2 C68 -91.8(3) . . . . ?
O3 Ta1 P2 C68 103.4(3) . . . . ?
O2 Ta1 P2 C68 40.8(4) . . . . ?
O4 Ta1 P2 C68 -1.9(3) . . . . ?
P1 Ta1 P2 C68 -170.2(3) . . . . ?
O1 Ta1 P2 C49 31.5(4) . . . . ?
O3 Ta1 P2 C49 -133.3(4) . . . . ?
O2 Ta1 P2 C49 164.1(5) . . . . ?
O4 Ta1 P2 C49 121.5(4) . . . . ?
P1 Ta1 P2 C49 -46.9(4) . . . . ?
C14 C1 O1 Ta1 -8.4(11) . . . . ?
C2 C1 O1 Ta1 173.9(6) . . . . ?
O3 Ta1 O1 C1 -58.0(11) . . . . ?
O2 Ta1 O1 C1 78.8(7) . . . . ?
O4 Ta1 O1 C1 163.2(7) . . . . ?
P2 Ta1 O1 C1 -122.7(7) . . . . ?
P1 Ta1 O1 C1 9.0(6) . . . . ?
C22 C21 O2 Ta1 -179.2(5) . . . . ?
C34 C21 O2 Ta1 2.6(10) . . . . ?
O1 Ta1 O2 C21 -72.0(6) . . . . ?
O3 Ta1 O2 C21 96.9(6) . . . . ?
O4 Ta1 O2 C21 -163.5(7) . . . . ?
P2 Ta1 O2 C21 155.6(5) . . . . ?
P1 Ta1 O2 C21 -1.1(6) . . . . ?
C48 C35 O3 Ta1 -16.1(10) . . . . ?
C36 C35 O3 Ta1 164.9(5) . . . . ?
O1 Ta1 O3 C35 -51.9(11) . . . . ?
O2 Ta1 O3 C35 170.4(6) . . . . ?
O4 Ta1 O3 C35 86.3(6) . . . . ?
P2 Ta1 O3 C35 16.1(6) . . . . ?
P1 Ta1 O3 C35 -115.8(6) . . . . ?
C68 C55 O4 Ta1 2.0(11) . . . . ?
C56 C55 O4 Ta1 -177.9(5) . . . . ?
O1 Ta1 O4 C55 99.4(7) . . . . ?
O3 Ta1 O4 C55 -69.8(7) . . . . ?
O2 Ta1 O4 C55 -160.2(7) . . . . ?
P2 Ta1 O4 C55 0.4(6) . . . . ?
P1 Ta1 O4 C55 162.1(5) . . . . ?
C72 C71 O5 C70 -177.5(17) . . . . ?
C69 C70 O5 C71 -178.5(19) . . . . ?
