#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:32:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178786 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/40/4104041.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_4104041
loop_
_publ_author_name
'Takahito Watanabe'
'Yutaka Ishida'
'Tsukasa Matsuo'
'Hiroyuki Kawaguchi'
_publ_contact_author_email       hkawa@chem.titech.ac.jp
_publ_contact_author_name        'Hioryuki Kawaguchi'
_publ_section_title
;
 Reductive Coupling of Six Carbon Monoxides by a Ditantalum Hydride
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3474
_journal_page_last               3475
_journal_paper_doi               10.1021/ja9007276
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C174 H242 K2 O28 Ta4'
_chemical_formula_weight         3583.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.080(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.660(6)
_cell_length_b                   26.919(8)
_cell_length_c                   18.596(6)
_cell_measurement_reflns_used    22777
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0267
_cell_volume                     8536(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Saturn70 CCD (4x4 bin mode)'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52948
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.670
_exptl_absorpt_correction_T_max  0.7761
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.432
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         14722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.1003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+74.8144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                12593
_reflns_number_total             14722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9007276_si_001.cif
_cod_data_source_block           '[{(OOO)Ta}4(C6O6)H2(THF)2{K(DME)}]4THF'
_cod_database_code               4104041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.44138(3) 0.635674(17) 0.63771(3) 0.03331(16) Uani 1 1 d . . .
Ta2 Ta 0.32124(3) 0.529424(17) 0.41580(3) 0.02948(15) Uani 1 1 d . . .
O1 O 0.3705(4) 0.6090(3) 0.5448(4) 0.0322(18) Uani 1 1 d . A .
O2 O 0.5111(4) 0.5920(3) 0.5959(4) 0.0290(17) Uani 1 1 d . A .
O3 O 0.5971(4) 0.5187(3) 0.5512(4) 0.0281(18) Uani 1 1 d . . .
O4 O 0.5260(5) 0.6640(3) 0.7153(5) 0.044(2) Uani 1 1 d . . .
O5 O 0.4365(5) 0.5782(3) 0.7028(4) 0.040(2) Uani 1 1 d . . .
O6 O 0.3473(5) 0.6635(3) 0.6579(5) 0.039(2) Uani 1 1 d . . .
O7 O 0.2495(4) 0.5163(3) 0.4718(4) 0.0342(19) Uani 1 1 d . . .
O8 O 0.2822(5) 0.5958(3) 0.3808(5) 0.040(2) Uani 1 1 d . A .
O9 O 0.2654(4) 0.4983(3) 0.3235(4) 0.0339(19) Uani 1 1 d . A .
O10 O 0.4067(5) 0.5499(3) 0.3476(4) 0.0330(19) Uani 1 1 d . A .
O11 O 0.2647(9) 0.7412(6) 0.3476(9) 0.051(5) Uiso 0.581(15) 1 d P A 1
O12 O 0.4179(11) 0.7681(7) 0.4237(10) 0.063(6) Uiso 0.581(15) 1 d P A 1
O13 O 0.3471(17) 0.7696(10) 0.3903(16) 0.071(8) Uiso 0.419(15) 1 d P A 2
O14 O 0.4891(15) 0.7147(10) 0.4118(15) 0.071(8) Uiso 0.419(15) 1 d P A 2
O15 O 0.099(3) 0.5993(19) 0.885(3) 0.35(2) Uiso 1 1 d . . .
O16 O 0.015(2) 0.2964(13) 0.5377(19) 0.274(14) Uiso 1 1 d . . .
K1 K 0.3572(2) 0.67896(11) 0.44057(17) 0.0523(8) Uani 1 1 d . . .
H1 H 0.450(7) 0.687(4) 0.585(7) 0.050 Uiso 1 1 d . . .
C1 C 0.3975(6) 0.5704(4) 0.5070(6) 0.028(3) Uani 1 1 d . A .
C2 C 0.4750(6) 0.5614(4) 0.5392(6) 0.026(2) Uani 1 1 d . . .
C3 C 0.5185(7) 0.5202(4) 0.5216(6) 0.030(3) Uani 1 1 d . . .
C4 C 0.5834(8) 0.6751(5) 0.7793(8) 0.049(4) Uani 1 1 d . . .
C5 C 0.6201(8) 0.7223(5) 0.7879(8) 0.047(3) Uani 1 1 d . . .
C6 C 0.6729(9) 0.7312(7) 0.8581(10) 0.066(5) Uani 1 1 d . . .
H2 H 0.6987 0.7625 0.8661 0.079 Uiso 1 1 calc R . .
C7 C 0.6888(9) 0.6979(8) 0.9145(10) 0.070(5) Uani 1 1 d . . .
C8 C 0.6568(9) 0.6518(7) 0.9024(9) 0.065(4) Uani 1 1 d . . .
H3 H 0.6712 0.6274 0.9404 0.077 Uiso 1 1 calc R . .
C9 C 0.6024(7) 0.6393(5) 0.8342(7) 0.043(3) Uani 1 1 d . . .
C10 C 0.5707(8) 0.5866(5) 0.8241(8) 0.053(4) Uani 1 1 d . . .
H4 H 0.5700 0.5749 0.7734 0.064 Uiso 1 1 calc R . .
H5 H 0.6063 0.5646 0.8603 0.064 Uiso 1 1 calc R . .
C11 C 0.4242(8) 0.5793(5) 0.7710(8) 0.043(3) Uani 1 1 d . . .
C12 C 0.4888(8) 0.5827(5) 0.8349(7) 0.045(3) Uani 1 1 d . . .
C13 C 0.4722(10) 0.5807(5) 0.9042(7) 0.055(4) Uani 1 1 d . . .
H6 H 0.5150 0.5811 0.9474 0.066 Uiso 1 1 calc R . .
C14 C 0.3993(11) 0.5782(6) 0.9134(8) 0.067(5) Uani 1 1 d . B .
C15 C 0.3362(10) 0.5763(5) 0.8498(9) 0.058(4) Uani 1 1 d . . .
H7 H 0.2845 0.5743 0.8559 0.069 Uiso 1 1 calc R . .
C16 C 0.3463(8) 0.5772(5) 0.7778(7) 0.041(3) Uani 1 1 d . . .
C17 C 0.2812(9) 0.5755(5) 0.7079(8) 0.052(4) Uani 1 1 d . . .
H8 H 0.2429 0.5501 0.7139 0.062 Uiso 1 1 calc R . .
H9 H 0.3031 0.5647 0.6666 0.062 Uiso 1 1 calc R . .
C18 C 0.2710(7) 0.6664(4) 0.6610(7) 0.034(3) Uani 1 1 d . . .
C19 C 0.2264(7) 0.7094(5) 0.6428(7) 0.040(3) Uani 1 1 d . . .
C20 C 0.1484(8) 0.7084(5) 0.6487(8) 0.051(4) Uani 1 1 d . . .
H10 H 0.1162 0.7367 0.6331 0.062 Uiso 1 1 calc R . .
C21 C 0.1171(8) 0.6682(6) 0.6762(9) 0.055(4) Uani 1 1 d . . .
C22 C 0.1619(8) 0.6261(5) 0.6947(8) 0.051(4) Uani 1 1 d . . .
H11 H 0.1409 0.5979 0.7135 0.061 Uiso 1 1 calc R . .
C23 C 0.2379(8) 0.6243(5) 0.6860(7) 0.042(3) Uani 1 1 d . . .
C24 C 0.6056(8) 0.7605(5) 0.7258(9) 0.056(4) Uani 1 1 d . . .
C25 C 0.5204(10) 0.7778(5) 0.7073(11) 0.082(6) Uani 1 1 d . . .
H12 H 0.5135 0.8061 0.6730 0.122 Uiso 1 1 calc R . .
H13 H 0.5072 0.7880 0.7532 0.122 Uiso 1 1 calc R . .
H14 H 0.4859 0.7506 0.6839 0.122 Uiso 1 1 calc R . .
C26 C 0.6265(9) 0.7404(5) 0.6571(9) 0.064(4) Uani 1 1 d . . .
H15 H 0.6818 0.7303 0.6702 0.096 Uiso 1 1 calc R . .
H16 H 0.6180 0.7663 0.6188 0.096 Uiso 1 1 calc R . .
H17 H 0.5934 0.7117 0.6380 0.096 Uiso 1 1 calc R . .
C27 C 0.6573(11) 0.8082(6) 0.7513(11) 0.087(6) Uani 1 1 d . . .
H18 H 0.7128 0.7987 0.7669 0.131 Uiso 1 1 calc R . .
H19 H 0.6422 0.8239 0.7930 0.131 Uiso 1 1 calc R . .
H20 H 0.6492 0.8317 0.7097 0.131 Uiso 1 1 calc R . .
C28 C 0.7449(12) 0.7122(9) 0.9890(10) 0.117(8) Uani 1 1 d . . .
H21 H 0.7283 0.6961 1.0296 0.175 Uiso 1 1 calc R . .
H22 H 0.7441 0.7484 0.9953 0.175 Uiso 1 1 calc R . .
H23 H 0.7981 0.7015 0.9899 0.175 Uiso 1 1 calc R . .
C29 C 0.3854(12) 0.5758(9) 0.9939(11) 0.088(6) Uani 1 1 d . . .
C30 C 0.354(2) 0.5218(14) 1.003(2) 0.082(11) Uiso 0.50 1 d P B 1
H24 H 0.3901 0.4972 0.9917 0.123 Uiso 0.50 1 calc PR B 1
H25 H 0.3020 0.5175 0.9682 0.123 Uiso 0.50 1 calc PR B 1
H26 H 0.3500 0.5172 1.0540 0.123 Uiso 0.50 1 calc PR B 1
C31 C 0.465(2) 0.5703(15) 1.057(2) 0.086(11) Uiso 0.50 1 d P B 1
H27 H 0.4951 0.5423 1.0457 0.128 Uiso 0.50 1 calc PR B 1
H28 H 0.4531 0.5645 1.1053 0.128 Uiso 0.50 1 calc PR B 1
H29 H 0.4958 0.6009 1.0601 0.128 Uiso 0.50 1 calc PR B 1
C32 C 0.343(2) 0.6116(13) 1.0103(19) 0.068(9) Uiso 0.50 1 d P B 1
H30 H 0.2945 0.6146 0.9709 0.102 Uiso 0.50 1 calc PR B 1
H31 H 0.3727 0.6428 1.0146 0.102 Uiso 0.50 1 calc PR B 1
H32 H 0.3314 0.6042 1.0577 0.102 Uiso 0.50 1 calc PR B 1
C33 C 0.407(3) 0.5335(16) 1.028(2) 0.093(12) Uiso 0.50 1 d P B 2
H33 H 0.3988 0.5346 1.0781 0.140 Uiso 0.50 1 calc PR B 2
H34 H 0.4632 0.5279 1.0322 0.140 Uiso 0.50 1 calc PR B 2
H35 H 0.3766 0.5063 0.9997 0.140 Uiso 0.50 1 calc PR B 2
C34 C 0.419(3) 0.6269(15) 1.034(2) 0.096(13) Uiso 0.50 1 d P B 2
H36 H 0.3991 0.6548 1.0003 0.143 Uiso 0.50 1 calc PR B 2
H37 H 0.4765 0.6265 1.0458 0.143 Uiso 0.50 1 calc PR B 2
H38 H 0.4022 0.6308 1.0797 0.143 Uiso 0.50 1 calc PR B 2
C35 C 0.290(2) 0.5908(13) 0.987(2) 0.073(10) Uiso 0.50 1 d P B 2
H39 H 0.2791 0.6243 0.9660 0.110 Uiso 0.50 1 calc PR B 2
H40 H 0.2802 0.5899 1.0365 0.110 Uiso 0.50 1 calc PR B 2
H41 H 0.2555 0.5669 0.9544 0.110 Uiso 0.50 1 calc PR B 2
C36 C 0.2557(8) 0.7565(5) 0.6143(7) 0.045(3) Uani 1 1 d . . .
C37 C 0.2852(9) 0.7458(6) 0.5454(9) 0.064(4) Uani 1 1 d . . .
H42 H 0.2975 0.7771 0.5242 0.096 Uiso 1 1 calc R . .
H43 H 0.2444 0.7281 0.5083 0.096 Uiso 1 1 calc R . .
H44 H 0.3325 0.7252 0.5596 0.096 Uiso 1 1 calc R . .
C38 C 0.3201(8) 0.7791(5) 0.6754(9) 0.059(4) Uani 1 1 d . . .
H45 H 0.2980 0.7911 0.7154 0.089 Uiso 1 1 calc R . .
H46 H 0.3439 0.8069 0.6552 0.089 Uiso 1 1 calc R . .
H47 H 0.3602 0.7539 0.6953 0.089 Uiso 1 1 calc R . .
C39 C 0.1920(8) 0.7979(5) 0.5894(9) 0.058(4) Uani 1 1 d . . .
H48 H 0.1498 0.7856 0.5480 0.087 Uiso 1 1 calc R . .
H49 H 0.2159 0.8274 0.5734 0.087 Uiso 1 1 calc R . .
H50 H 0.1705 0.8067 0.6313 0.087 Uiso 1 1 calc R . .
C40 C 0.0327(9) 0.6703(7) 0.6847(11) 0.084(6) Uani 1 1 d . . .
H51 H 0.0167 0.6371 0.6967 0.126 Uiso 1 1 calc R . .
H52 H -0.0028 0.6818 0.6379 0.126 Uiso 1 1 calc R . .
H53 H 0.0305 0.6934 0.7248 0.126 Uiso 1 1 calc R . .
C41 C 0.1914(7) 0.5187(4) 0.5095(6) 0.033(3) Uani 1 1 d . . .
C42 C 0.1793(7) 0.4785(4) 0.5520(7) 0.037(3) Uani 1 1 d . C .
C43 C 0.1152(7) 0.4845(5) 0.5838(7) 0.041(3) Uani 1 1 d . . .
H54 H 0.1042 0.4578 0.6130 0.049 Uiso 1 1 calc R . .
C44 C 0.0685(7) 0.5249(5) 0.5760(7) 0.043(3) Uani 1 1 d . . .
C45 C 0.0859(7) 0.5649(4) 0.5350(6) 0.033(3) Uani 1 1 d . . .
H55 H 0.0548 0.5941 0.5300 0.040 Uiso 1 1 calc R . .
C46 C 0.1476(6) 0.5628(4) 0.5014(6) 0.031(3) Uani 1 1 d . . .
C47 C 0.1694(7) 0.6085(4) 0.4646(7) 0.037(3) Uani 1 1 d . . .
H56 H 0.1441 0.6377 0.4809 0.045 Uiso 1 1 calc R . .
H57 H 0.2269 0.6134 0.4821 0.045 Uiso 1 1 calc R . .
C48 C 0.2034(7) 0.5988(4) 0.3424(7) 0.037(3) Uani 1 1 d . . .
C49 C 0.1466(7) 0.6070(4) 0.3808(7) 0.035(3) Uani 1 1 d . A .
C50 C 0.0689(7) 0.6157(5) 0.3384(8) 0.042(3) Uani 1 1 d . . .
H58 H 0.0298 0.6224 0.3638 0.051 Uiso 1 1 calc R A .
C51 C 0.0476(8) 0.6148(5) 0.2614(8) 0.050(4) Uani 1 1 d . A .
C52 C 0.1050(7) 0.6042(5) 0.2270(7) 0.046(3) Uani 1 1 d . . .
H59 H 0.0906 0.6028 0.1742 0.055 Uiso 1 1 calc R A .
C53 C 0.1828(8) 0.5953(5) 0.2632(7) 0.043(3) Uani 1 1 d . A .
C54 C 0.2421(7) 0.5799(5) 0.2218(7) 0.044(3) Uani 1 1 d . . .
H60 H 0.2363 0.6012 0.1773 0.053 Uiso 1 1 calc R A .
H61 H 0.2957 0.5847 0.2543 0.053 Uiso 1 1 calc R . .
C55 C 0.2399(7) 0.4871(5) 0.2488(7) 0.035(3) Uani 1 1 d . . .
C56 C 0.2196(7) 0.4374(5) 0.2237(8) 0.041(3) Uani 1 1 d . A .
C57 C 0.2017(8) 0.4292(6) 0.1505(10) 0.063(5) Uani 1 1 d . . .
H62 H 0.1914 0.3960 0.1337 0.075 Uiso 1 1 calc R A .
C58 C 0.1972(9) 0.4657(7) 0.0979(9) 0.062(4) Uani 1 1 d . A .
C59 C 0.2095(8) 0.5144(7) 0.1212(8) 0.058(4) Uani 1 1 d . . .
H63 H 0.2032 0.5403 0.0853 0.070 Uiso 1 1 calc R A .
C60 C 0.2315(7) 0.5262(5) 0.1980(7) 0.041(3) Uani 1 1 d . A .
C61 C 0.2303(8) 0.4329(5) 0.5720(8) 0.048(3) Uani 1 1 d . . .
C62 C 0.2975(13) 0.4252(9) 0.5419(13) 0.046(7) Uiso 0.570(19) 1 d P C 1
H64 H 0.3235 0.3940 0.5613 0.069 Uiso 0.570(19) 1 calc PR C 1
H65 H 0.3344 0.4528 0.5567 0.069 Uiso 0.570(19) 1 calc PR C 1
H66 H 0.2799 0.4235 0.4874 0.069 Uiso 0.570(19) 1 calc PR C 1
C63 C 0.2611(15) 0.4321(10) 0.6620(14) 0.057(8) Uiso 0.570(19) 1 d P C 1
H67 H 0.2168 0.4375 0.6836 0.086 Uiso 0.570(19) 1 calc PR C 1
H68 H 0.3000 0.4584 0.6785 0.086 Uiso 0.570(19) 1 calc PR C 1
H69 H 0.2852 0.3998 0.6782 0.086 Uiso 0.570(19) 1 calc PR C 1
C64 C 0.1772(15) 0.3842(9) 0.5554(15) 0.054(7) Uiso 0.570(19) 1 d P C 1
H70 H 0.1313 0.3885 0.5751 0.081 Uiso 0.570(19) 1 calc PR C 1
H71 H 0.2077 0.3555 0.5792 0.081 Uiso 0.570(19) 1 calc PR C 1
H72 H 0.1598 0.3788 0.5015 0.081 Uiso 0.570(19) 1 calc PR C 1
C65 C 0.3181(19) 0.4500(13) 0.599(2) 0.056(10) Uiso 0.430(19) 1 d P C 2
H73 H 0.3280 0.4760 0.5654 0.085 Uiso 0.430(19) 1 calc PR C 2
H74 H 0.3526 0.4217 0.5979 0.085 Uiso 0.430(19) 1 calc PR C 2
H75 H 0.3285 0.4631 0.6495 0.085 Uiso 0.430(19) 1 calc PR C 2
C66 C 0.212(3) 0.3953(16) 0.618(2) 0.079(13) Uiso 0.430(19) 1 d P C 2
H76 H 0.2516 0.3690 0.6253 0.118 Uiso 0.430(19) 1 calc PR C 2
H77 H 0.1603 0.3812 0.5939 0.118 Uiso 0.430(19) 1 calc PR C 2
H78 H 0.2110 0.4095 0.6661 0.118 Uiso 0.430(19) 1 calc PR C 2
C67 C 0.232(2) 0.4029(14) 0.497(2) 0.064(11) Uiso 0.430(19) 1 d P C 2
H79 H 0.2457 0.4256 0.4617 0.096 Uiso 0.430(19) 1 calc PR C 2
H80 H 0.1795 0.3889 0.4752 0.096 Uiso 0.430(19) 1 calc PR C 2
H81 H 0.2702 0.3760 0.5096 0.096 Uiso 0.430(19) 1 calc PR C 2
C68 C 0.0005(7) 0.5281(6) 0.6119(7) 0.051(4) Uani 1 1 d . . .
H82 H -0.0412 0.5053 0.5867 0.076 Uiso 1 1 calc R . .
H83 H -0.0199 0.5622 0.6076 0.076 Uiso 1 1 calc R . .
H84 H 0.0188 0.5191 0.6646 0.076 Uiso 1 1 calc R . .
C69 C -0.0359(10) 0.6290(8) 0.2178(9) 0.077(6) Uani 1 1 d . . .
C70 C -0.0885(19) 0.6475(14) 0.2616(18) 0.069(10) Uiso 0.54(3) 1 d P A 1
H85 H -0.0863 0.6251 0.3036 0.104 Uiso 0.54(3) 1 calc PR A 1
H86 H -0.1423 0.6489 0.2299 0.104 Uiso 0.54(3) 1 calc PR A 1
H87 H -0.0718 0.6808 0.2804 0.104 Uiso 0.54(3) 1 calc PR A 1
C71 C -0.071(3) 0.5761(18) 0.187(3) 0.124(18) Uiso 0.54(3) 1 d P A 1
H88 H -0.0671 0.5532 0.2287 0.186 Uiso 0.54(3) 1 calc PR A 1
H89 H -0.0418 0.5627 0.1533 0.186 Uiso 0.54(3) 1 calc PR A 1
H90 H -0.1265 0.5800 0.1598 0.186 Uiso 0.54(3) 1 calc PR A 1
C72 C -0.041(2) 0.6575(18) 0.152(2) 0.109(16) Uiso 0.54(3) 1 d P A 1
H91 H -0.0042 0.6440 0.1255 0.163 Uiso 0.54(3) 1 calc PR A 1
H92 H -0.0268 0.6921 0.1660 0.163 Uiso 0.54(3) 1 calc PR A 1
H93 H -0.0943 0.6561 0.1201 0.163 Uiso 0.54(3) 1 calc PR A 1
C73 C -0.032(3) 0.6920(19) 0.212(3) 0.12(2) Uiso 0.46(3) 1 d P A 2
H94 H -0.0219 0.7065 0.2617 0.175 Uiso 0.46(3) 1 calc PR A 2
H95 H -0.0822 0.7044 0.1810 0.175 Uiso 0.46(3) 1 calc PR A 2
H96 H 0.0101 0.7014 0.1891 0.175 Uiso 0.46(3) 1 calc PR A 2
C74 C -0.053(2) 0.6200(15) 0.138(2) 0.067(12) Uiso 0.46(3) 1 d P A 2
H97 H -0.0066 0.6289 0.1204 0.100 Uiso 0.46(3) 1 calc PR A 2
H98 H -0.0975 0.6403 0.1119 0.100 Uiso 0.46(3) 1 calc PR A 2
H99 H -0.0648 0.5848 0.1278 0.100 Uiso 0.46(3) 1 calc PR A 2
C75 C -0.096(3) 0.618(2) 0.255(3) 0.092(15) Uiso 0.46(3) 1 d P A 2
H100 H -0.0755 0.6238 0.3087 0.138 Uiso 0.46(3) 1 calc PR A 2
H101 H -0.1112 0.5828 0.2468 0.138 Uiso 0.46(3) 1 calc PR A 2
H102 H -0.1416 0.6390 0.2353 0.138 Uiso 0.46(3) 1 calc PR A 2
C76 C 0.2189(8) 0.3970(5) 0.2803(9) 0.053(4) Uani 1 1 d . . .
C77 C 0.2977(8) 0.3867(5) 0.3339(9) 0.053(4) Uani 1 1 d . A .
H103 H 0.3348 0.3758 0.3059 0.080 Uiso 1 1 calc R . .
H104 H 0.2921 0.3605 0.3687 0.080 Uiso 1 1 calc R . .
H105 H 0.3173 0.4170 0.3617 0.080 Uiso 1 1 calc R . .
C78 C 0.1565(9) 0.4112(5) 0.3221(9) 0.062(4) Uani 1 1 d . A .
H106 H 0.1749 0.4401 0.3540 0.093 Uiso 1 1 calc R . .
H107 H 0.1483 0.3832 0.3528 0.093 Uiso 1 1 calc R . .
H108 H 0.1071 0.4194 0.2858 0.093 Uiso 1 1 calc R . .
C79 C 0.1902(9) 0.3462(6) 0.2430(10) 0.072(5) Uani 1 1 d . A .
H109 H 0.1428 0.3513 0.2024 0.108 Uiso 1 1 calc R . .
H110 H 0.1784 0.3237 0.2801 0.108 Uiso 1 1 calc R . .
H111 H 0.2313 0.3316 0.2230 0.108 Uiso 1 1 calc R . .
C80 C 0.1777(12) 0.4532(8) 0.0158(9) 0.101(7) Uani 1 1 d . . .
H112 H 0.1959 0.4196 0.0093 0.152 Uiso 1 1 calc R A .
H113 H 0.2037 0.4770 -0.0098 0.152 Uiso 1 1 calc R . .
H114 H 0.1208 0.4551 -0.0054 0.152 Uiso 1 1 calc R . .
C81 C 0.4467(8) 0.5963(5) 0.3447(9) 0.051(4) Uani 1 1 d . A .
H115 H 0.4849 0.6032 0.3930 0.061 Uiso 1 1 calc R . .
H116 H 0.4088 0.6241 0.3328 0.061 Uiso 1 1 calc R . .
C82 C 0.4880(10) 0.5900(5) 0.2843(10) 0.067(5) Uani 1 1 d . . .
H117 H 0.5455 0.5889 0.3056 0.080 Uiso 0.25(4) 1 calc PR A 1
H118 H 0.4754 0.6179 0.2484 0.080 Uiso 0.25(4) 1 calc PR A 1
H119 H 0.5371 0.6097 0.2946 0.080 Uiso 0.75(4) 1 calc PR A 2
H120 H 0.4540 0.5997 0.2351 0.080 Uiso 0.75(4) 1 calc PR A 2
C83 C 0.457(4) 0.539(2) 0.244(4) 0.05(2) Uiso 0.25(4) 1 d P A 1
H121 H 0.4124 0.5440 0.2002 0.059 Uiso 0.25(4) 1 calc PR A 1
H122 H 0.4995 0.5209 0.2287 0.059 Uiso 0.25(4) 1 calc PR A 1
C84 C 0.5052(13) 0.5335(7) 0.2882(13) 0.055(7) Uiso 0.75(4) 1 d P A 2
H123 H 0.5136 0.5211 0.2407 0.065 Uiso 0.75(4) 1 calc PR A 2
H124 H 0.5517 0.5255 0.3293 0.065 Uiso 0.75(4) 1 calc PR A 2
C85 C 0.4344(8) 0.5132(4) 0.3017(8) 0.045(3) Uani 1 1 d . . .
H125 H 0.4795 0.4945 0.3327 0.054 Uiso 0.25(4) 1 calc PR A 1
H126 H 0.3920 0.4893 0.2801 0.054 Uiso 0.25(4) 1 calc PR A 1
H127 H 0.4455 0.4811 0.3283 0.054 Uiso 0.75(4) 1 calc PR A 2
H128 H 0.3943 0.5077 0.2541 0.054 Uiso 0.75(4) 1 calc PR A 2
C86 C 0.1813(14) 0.7380(10) 0.3330(14) 0.056(7) Uiso 0.581(15) 1 d P A 1
H129 H 0.1640 0.7561 0.3717 0.084 Uiso 0.581(15) 1 calc PR A 1
H130 H 0.1657 0.7031 0.3332 0.084 Uiso 0.581(15) 1 calc PR A 1
H131 H 0.1570 0.7527 0.2842 0.084 Uiso 0.581(15) 1 calc PR A 1
C87 C 0.2947(18) 0.7913(11) 0.3479(17) 0.050(8) Uiso 0.581(15) 1 d P A 1
H132 H 0.2685 0.8080 0.3005 0.060 Uiso 0.581(15) 1 calc PR A 1
H133 H 0.2825 0.8103 0.3891 0.060 Uiso 0.581(15) 1 calc PR A 1
C88 C 0.3759(17) 0.7910(10) 0.3567(15) 0.050(7) Uiso 0.581(15) 1 d P A 1
H134 H 0.3944 0.8257 0.3559 0.060 Uiso 0.581(15) 1 calc PR A 1
H135 H 0.3873 0.7733 0.3141 0.060 Uiso 0.581(15) 1 calc PR A 1
C89 C 0.495(3) 0.7746(17) 0.441(2) 0.100(14) Uiso 0.581(15) 1 d P A 1
H136 H 0.5125 0.7765 0.3957 0.150 Uiso 0.581(15) 1 calc PR A 1
H137 H 0.5203 0.7466 0.4717 0.150 Uiso 0.581(15) 1 calc PR A 1
H138 H 0.5079 0.8055 0.4696 0.150 Uiso 0.581(15) 1 calc PR A 1
C90 C 0.268(3) 0.7916(18) 0.352(3) 0.062(14) Uiso 0.419(15) 1 d P A 2
H139 H 0.2658 0.8260 0.3680 0.093 Uiso 0.419(15) 1 calc PR A 2
H140 H 0.2266 0.7721 0.3643 0.093 Uiso 0.419(15) 1 calc PR A 2
H141 H 0.2614 0.7908 0.2977 0.093 Uiso 0.419(15) 1 calc PR A 2
C91 C 0.411(2) 0.7855(16) 0.363(2) 0.059(12) Uiso 0.419(15) 1 d P A 2
H142 H 0.4134 0.8222 0.3639 0.071 Uiso 0.419(15) 1 calc PR A 2
H143 H 0.4027 0.7744 0.3109 0.071 Uiso 0.419(15) 1 calc PR A 2
C92 C 0.491(3) 0.7637(18) 0.412(3) 0.062(12) Uiso 0.419(15) 1 d P A 2
H144 H 0.5345 0.7753 0.3920 0.074 Uiso 0.419(15) 1 calc PR A 2
H145 H 0.5002 0.7760 0.4638 0.074 Uiso 0.419(15) 1 calc PR A 2
C93 C 0.557(2) 0.6930(16) 0.455(2) 0.073(12) Uiso 0.419(15) 1 d P A 2
H146 H 0.5814 0.7155 0.4960 0.110 Uiso 0.419(15) 1 calc PR A 2
H147 H 0.5932 0.6864 0.4246 0.110 Uiso 0.419(15) 1 calc PR A 2
H148 H 0.5434 0.6616 0.4759 0.110 Uiso 0.419(15) 1 calc PR A 2
C94 C 0.085(3) 0.6076(18) 0.958(3) 0.25(2) Uiso 1 1 d . . .
H149 H 0.1318 0.6006 0.9986 0.296 Uiso 1 1 calc R . .
H150 H 0.0667 0.6419 0.9626 0.296 Uiso 1 1 calc R . .
C95 C 0.027(3) 0.5742(17) 0.956(2) 0.219(17) Uiso 1 1 d . . .
H151 H -0.0207 0.5927 0.9572 0.262 Uiso 1 1 calc R . .
H152 H 0.0427 0.5541 1.0019 0.262 Uiso 1 1 calc R . .
C96 C 0.008(2) 0.5414(14) 0.895(2) 0.199(15) Uiso 1 1 d . . .
H153 H -0.0480 0.5439 0.8682 0.239 Uiso 1 1 calc R . .
H154 H 0.0205 0.5066 0.9111 0.239 Uiso 1 1 calc R . .
C97 C 0.058(3) 0.5589(18) 0.850(3) 0.24(2) Uiso 1 1 d . . .
H155 H 0.0943 0.5323 0.8438 0.285 Uiso 1 1 calc R . .
H156 H 0.0254 0.5686 0.7999 0.285 Uiso 1 1 calc R . .
C98 C -0.0285(19) 0.2686(13) 0.5791(19) 0.169(12) Uiso 1 1 d . . .
H157 H -0.0782 0.2568 0.5453 0.203 Uiso 1 1 calc R . .
H158 H -0.0412 0.2900 0.6176 0.203 Uiso 1 1 calc R . .
C99 C 0.019(3) 0.2259(19) 0.614(3) 0.27(2) Uiso 1 1 d . . .
H159 H -0.0094 0.1940 0.6018 0.329 Uiso 1 1 calc R . .
H160 H 0.0371 0.2295 0.6692 0.329 Uiso 1 1 calc R . .
C100 C 0.084(3) 0.2306(19) 0.579(3) 0.28(2) Uiso 1 1 d . . .
H161 H 0.1251 0.2536 0.6070 0.333 Uiso 1 1 calc R . .
H162 H 0.1089 0.1979 0.5752 0.333 Uiso 1 1 calc R . .
C101 C 0.050(2) 0.2496(16) 0.507(2) 0.217(17) Uiso 1 1 d . . .
H163 H 0.0086 0.2275 0.4770 0.260 Uiso 1 1 calc R . .
H164 H 0.0885 0.2582 0.4790 0.260 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'
K K 0.2009 0.2494 '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'
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
O4 Ta1 O6 103.6(3) . .
O4 Ta1 O5 90.0(4) . .
O6 Ta1 O5 90.5(3) . .
O4 Ta1 O1 167.7(3) . .
O6 Ta1 O1 86.0(3) . .
O5 Ta1 O1 97.5(3) . .
O4 Ta1 O2 95.0(3) . .
O6 Ta1 O2 160.7(3) . .
O5 Ta1 O2 84.7(3) . .
O1 Ta1 O2 76.2(3) . .
O4 Ta1 K1 129.4(3) . .
O6 Ta1 K1 85.8(3) . .
O5 Ta1 K1 140.2(2) . .
O1 Ta1 K1 42.7(2) . .
O2 Ta1 K1 86.0(2) . .
O7 Ta2 O3 104.9(3) . 3_666
O7 Ta2 O9 98.6(3) . .
O3 Ta2 O9 99.1(3) 3_666 .
O7 Ta2 O8 97.2(3) . .
O3 Ta2 O8 153.0(3) 3_666 .
O9 Ta2 O8 92.7(3) . .
O7 Ta2 C1 91.9(4) . .
O3 Ta2 C1 80.3(4) 3_666 .
O9 Ta2 C1 169.2(4) . .
O8 Ta2 C1 83.7(4) . .
O7 Ta2 O10 176.8(3) . .
O3 Ta2 O10 77.8(3) 3_666 .
O9 Ta2 O10 82.5(3) . .
O8 Ta2 O10 79.8(3) . .
C1 Ta2 O10 86.9(4) . .
O7 Ta2 K1 103.3(2) . .
O3 Ta2 K1 123.3(2) 3_666 .
O9 Ta2 K1 123.8(2) . .
O8 Ta2 K1 34.1(3) . .
C1 Ta2 K1 50.5(3) . .
O10 Ta2 K1 73.66(19) . .
C1 O1 Ta1 118.9(7) . .
C1 O1 K1 97.8(6) . .
Ta1 O1 K1 107.0(3) . .
C2 O2 Ta1 116.5(6) . .
C3 O3 Ta2 139.1(6) . 3_666
C4 O4 Ta1 167.3(9) . .
C11 O5 Ta1 127.1(7) . .
C18 O6 Ta1 158.6(7) . .
C41 O7 Ta2 166.0(7) . .
C48 O8 Ta2 116.2(7) . .
C48 O8 K1 118.8(7) . .
Ta2 O8 K1 121.8(4) . .
C55 O9 Ta2 161.3(7) . .
C81 O10 C85 108.6(9) . .
C81 O10 Ta2 129.2(7) . .
C85 O10 Ta2 122.0(6) . .
C86 O11 C87 114(2) . .
C86 O11 K1 121.1(14) . .
C87 O11 K1 115.1(15) . .
C89 O12 C88 115(3) . .
C89 O12 K1 120(2) . .
C88 O12 K1 111.0(15) . .
C91 O13 C90 116(3) . .
C91 O13 K1 115(2) . .
C90 O13 K1 120(2) . .
C92 O14 C93 114(3) . .
C92 O14 K1 112(3) . .
C93 O14 K1 113(2) . .
C97 O15 C94 111(5) . .
C98 O16 C101 95(3) . .
O13 K1 O11 36.7(7) . .
O13 K1 O1 155.2(6) . .
O11 K1 O1 147.6(4) . .
O13 K1 O12 27.2(7) . .
O11 K1 O12 63.5(5) . .
O1 K1 O12 139.0(5) . .
O13 K1 O8 130.7(7) . .
O11 K1 O8 95.9(4) . .
O1 K1 O8 69.7(3) . .
O12 K1 O8 150.0(5) . .
O13 K1 O14 65.0(9) . .
O11 K1 O14 93.6(7) . .
O1 K1 O14 118.5(6) . .
O12 K1 O14 42.7(7) . .
O8 K1 O14 124.9(6) . .
O13 K1 C1 171.3(7) . .
O11 K1 C1 150.9(4) . .
O1 K1 C1 26.0(2) . .
O12 K1 C1 144.3(5) . .
O8 K1 C1 55.4(3) . .
O14 K1 C1 106.7(6) . .
O13 K1 C92 46.0(10) . .
O11 K1 C92 79.0(8) . .
O1 K1 C92 130.5(8) . .
O12 K1 C92 21.8(9) . .
O8 K1 C92 140.9(9) . .
O14 K1 C92 20.9(9) . .
C1 K1 C92 125.4(8) . .
O13 K1 C88 12.5(7) . .
O11 K1 C88 42.8(6) . .
O1 K1 C88 160.8(5) . .
O12 K1 C88 22.5(6) . .
O8 K1 C88 129.5(5) . .
O14 K1 C88 53.8(8) . .
C1 K1 C88 160.1(5) . .
C92 K1 C88 36.5(9) . .
O13 K1 C91 21.8(9) . .
O11 K1 C91 52.5(8) . .
O1 K1 C91 155.2(8) . .
O12 K1 C91 17.3(8) . .
O8 K1 C91 132.7(7) . .
O14 K1 C91 43.6(9) . .
C1 K1 C91 150.2(7) . .
C92 K1 C91 26.6(10) . .
C88 K1 C91 10.3(7) . .
O13 K1 C81 114.4(6) . .
O11 K1 C81 110.8(4) . .
O1 K1 C81 87.4(3) . .
O12 K1 C81 105.3(4) . .
O8 K1 C81 59.8(3) . .
O14 K1 C81 66.1(6) . .
C1 K1 C81 61.7(3) . .
C92 K1 C81 85.6(9) . .
C88 K1 C81 102.6(5) . .
C91 K1 C81 96.1(7) . .
O13 K1 C87 14.8(8) . .
O11 K1 C87 21.9(6) . .
O1 K1 C87 157.1(5) . .
O12 K1 C87 41.9(6) . .
O8 K1 C87 117.1(5) . .
O14 K1 C87 76.9(8) . .
C1 K1 C87 172.5(5) . .
C92 K1 C87 59.4(9) . .
C88 K1 C87 23.2(6) . .
C91 K1 C87 33.4(8) . .
C81 K1 C87 115.2(6) . .
C2 C1 O1 110.1(9) . .
C2 C1 Ta2 126.8(8) . .
O1 C1 Ta2 122.9(7) . .
C2 C1 K1 115.6(7) . .
O1 C1 K1 56.3(5) . .
Ta2 C1 K1 97.7(4) . .
O2 C2 C1 116.5(9) . .
O2 C2 C3 118.3(10) . .
C1 C2 C3 124.9(10) . .
O3 C3 C3 119.0(12) . 3_666
O3 C3 C2 118.9(10) . .
C3 C3 C2 122.0(13) 3_666 .
C9 C4 O4 118.1(13) . .
C9 C4 C5 121.7(13) . .
O4 C4 C5 120.2(13) . .
C6 C5 C4 115.5(14) . .
C6 C5 C24 121.8(13) . .
C4 C5 C24 122.7(12) . .
C7 C6 C5 123.9(15) . .
C6 C7 C8 118.9(15) . .
C6 C7 C28 119.4(18) . .
C8 C7 C28 122(2) . .
C7 C8 C9 121.3(17) . .
C4 C9 C8 118.3(14) . .
C4 C9 C10 123.3(13) . .
C8 C9 C10 118.3(14) . .
C12 C10 C9 112.5(11) . .
O5 C11 C16 118.9(12) . .
O5 C11 C12 119.9(11) . .
C16 C11 C12 121.1(12) . .
C13 C12 C11 117.0(13) . .
C13 C12 C10 124.2(13) . .
C11 C12 C10 118.8(12) . .
C14 C13 C12 123.9(15) . .
C13 C14 C15 118.3(13) . .
C13 C14 C29 120.9(16) . .
C15 C14 C29 120.8(15) . .
C16 C15 C14 122.5(14) . .
C15 C16 C11 117.1(13) . .
C15 C16 C17 124.9(13) . .
C11 C16 C17 118.0(11) . .
C16 C17 C23 115.3(11) . .
O6 C18 C19 122.6(11) . .
O6 C18 C23 117.9(11) . .
C19 C18 C23 119.5(11) . .
C18 C19 C20 117.9(12) . .
C18 C19 C36 123.9(11) . .
C20 C19 C36 118.2(11) . .
C21 C20 C19 122.7(13) . .
C22 C21 C20 118.8(13) . .
C22 C21 C40 121.0(14) . .
C20 C21 C40 120.1(14) . .
C21 C22 C23 120.6(13) . .
C22 C23 C18 120.4(12) . .
C22 C23 C17 115.5(12) . .
C18 C23 C17 124.0(12) . .
C5 C24 C26 111.7(11) . .
C5 C24 C25 109.9(13) . .
C26 C24 C25 111.2(14) . .
C5 C24 C27 110.7(13) . .
C26 C24 C27 107.1(13) . .
C25 C24 C27 106.2(12) . .
C32 C29 C33 130(3) . .
C32 C29 C30 115(3) . .
C33 C29 C30 39(2) . .
C32 C29 C14 116(2) . .
C33 C29 C14 113(2) . .
C30 C29 C14 106(2) . .
C32 C29 C31 110(3) . .
C33 C29 C31 58(2) . .
C30 C29 C31 96(2) . .
C14 C29 C31 112.4(19) . .
C32 C29 C34 55(2) . .
C33 C29 C34 120(3) . .
C30 C29 C34 147(2) . .
C14 C29 C34 106(2) . .
C31 C29 C34 66(2) . .
C32 C29 C35 39.6(19) . .
C33 C29 C35 114(3) . .
C30 C29 C35 82(2) . .
C14 C29 C35 108.3(19) . .
C31 C29 C35 138(2) . .
C34 C29 C35 94(2) . .
C38 C36 C19 109.4(11) . .
C38 C36 C37 110.6(12) . .
C19 C36 C37 110.8(11) . .
C38 C36 C39 106.2(12) . .
C19 C36 C39 114.5(11) . .
C37 C36 C39 105.2(11) . .
O7 C41 C42 119.7(10) . .
O7 C41 C46 116.3(10) . .
C42 C41 C46 124.0(10) . .
C41 C42 C43 114.0(11) . .
C41 C42 C61 127.1(11) . .
C43 C42 C61 118.7(11) . .
C44 C43 C42 125.4(12) . .
C43 C44 C45 117.6(11) . .
C43 C44 C68 121.9(13) . .
C45 C44 C68 120.4(12) . .
C46 C45 C44 121.6(11) . .
C45 C46 C41 117.3(10) . .
C45 C46 C47 119.6(10) . .
C41 C46 C47 122.8(10) . .
C49 C47 C46 114.6(10) . .
O8 C48 C49 120.3(11) . .
O8 C48 C53 118.6(11) . .
C49 C48 C53 121.0(11) . .
C48 C49 C50 117.7(11) . .
C48 C49 C47 120.0(11) . .
C50 C49 C47 122.2(11) . .
C51 C50 C49 122.6(12) . .
C52 C51 C50 117.0(12) . .
C52 C51 C69 122.4(13) . .
C50 C51 C69 120.5(13) . .
C51 C52 C53 125.0(13) . .
C52 C53 C48 116.5(12) . .
C52 C53 C54 122.1(12) . .
C48 C53 C54 121.3(11) . .
C60 C54 C53 111.3(11) . .
O9 C55 C60 117.8(11) . .
O9 C55 C56 121.4(11) . .
C60 C55 C56 120.7(12) . .
C57 C56 C55 117.4(14) . .
C57 C56 C76 123.2(13) . .
C55 C56 C76 119.4(12) . .
C56 C57 C58 124.3(14) . .
C57 C58 C59 118.7(14) . .
C57 C58 C80 121.1(16) . .
C59 C58 C80 120.2(17) . .
C58 C59 C60 120.6(15) . .
C55 C60 C59 117.8(13) . .
C55 C60 C54 122.8(11) . .
C59 C60 C54 119.4(13) . .
C66 C61 C62 118(2) . .
C66 C61 C42 121(2) . .
C62 C61 C42 121.1(14) . .
C66 C61 C65 112(2) . .
C62 C61 C65 47.6(15) . .
C42 C61 C65 108.4(16) . .
C66 C61 C64 46.6(19) . .
C62 C61 C64 107.9(16) . .
C42 C61 C64 109.7(14) . .
C65 C61 C64 141.9(18) . .
C66 C61 C67 103(2) . .
C62 C61 C67 53.2(16) . .
C42 C61 C67 109.7(17) . .
C65 C61 C67 101(2) . .
C64 C61 C67 64.0(17) . .
C66 C61 C63 56(2) . .
C62 C61 C63 107.9(16) . .
C42 C61 C63 106.4(13) . .
C65 C61 C63 68.8(17) . .
C64 C61 C63 102.2(15) . .
C67 C61 C63 143.9(18) . .
C72 C69 C75 130(3) . .
C72 C69 C74 43(2) . .
C75 C69 C74 118(3) . .
C72 C69 C70 113(3) . .
C75 C69 C70 32(2) . .
C74 C69 C70 129(2) . .
C72 C69 C51 115(2) . .
C75 C69 C51 115(2) . .
C74 C69 C51 114.1(19) . .
C70 C69 C51 116.8(18) . .
C72 C69 C71 104(3) . .
C75 C69 C71 74(3) . .
C74 C69 C71 62(2) . .
C70 C69 C71 105(3) . .
C51 C69 C71 101(2) . .
C72 C69 C73 53(2) . .
C75 C69 C73 107(3) . .
C74 C69 C73 96(3) . .
C70 C69 C73 75(2) . .
C51 C69 C73 104(2) . .
C71 C69 C73 152(3) . .
C77 C76 C56 114.6(11) . .
C77 C76 C78 111.5(13) . .
C56 C76 C78 107.8(11) . .
C77 C76 C79 105.6(12) . .
C56 C76 C79 112.4(13) . .
C78 C76 C79 104.4(11) . .
O10 C81 C82 105.6(11) . .
O10 C81 K1 104.0(7) . .
C82 C81 K1 146.1(9) . .
C81 C82 C84 101.7(12) . .
C81 C82 C83 106(2) . .
C84 C82 C83 38(2) . .
C85 C83 C82 101(4) . .
C85 C84 C82 102.2(14) . .
C83 C85 C84 42(2) . .
C83 C85 O10 108(2) . .
C84 C85 O10 106.3(12) . .
C88 C87 O11 111(2) . .
C88 C87 K1 75.9(17) . .
O11 C87 K1 42.9(12) . .
C87 C88 O12 113(3) . .
C87 C88 K1 80.9(18) . .
O12 C88 K1 46.5(12) . .
O13 C91 C92 111(3) . .
O13 C91 K1 43.1(18) . .
C92 C91 K1 76(2) . .
O14 C92 C91 111(4) . .
O14 C92 K1 47(2) . .
C91 C92 K1 78(2) . .
C95 C94 O15 101(4) . .
C94 C95 C96 117(4) . .
C95 C96 C97 102(4) . .
O15 C97 C96 108(4) . .
O16 C98 C99 109(3) . .
C98 C99 C100 99(4) . .
C101 C100 C99 105(4) . .
C100 C101 O16 94(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ta1 O4 1.943(9) .
Ta1 O6 1.947(8) .
Ta1 O5 1.981(8) .
Ta1 O1 1.987(8) .
Ta1 O2 2.000(7) .
Ta1 K1 3.765(3) .
Ta2 O7 1.872(8) .
Ta2 O3 1.917(7) 3_666
Ta2 O9 1.934(8) .
Ta2 O8 1.964(8) .
Ta2 C1 2.172(11) .
Ta2 O10 2.277(7) .
Ta2 K1 4.082(3) .
O1 C1 1.404(13) .
O1 K1 2.669(8) .
O2 C2 1.360(13) .
O3 C3 1.354(13) .
O3 Ta2 1.917(7) 3_666
O4 C4 1.380(16) .
O5 C11 1.342(15) .
O6 C18 1.366(14) .
O7 C41 1.387(13) .
O8 C48 1.391(14) .
O8 K1 2.690(9) .
O9 C55 1.379(14) .
O10 C81 1.444(13) .
O10 C85 1.469(14) .
O11 C86 1.43(3) .
O11 C87 1.45(3) .
O11 K1 2.644(16) .
O12 C89 1.32(4) .
O12 C88 1.41(3) .
O12 K1 2.680(19) .
O13 C91 1.42(5) .
O13 C90 1.51(5) .
O13 K1 2.60(3) .
O14 C92 1.32(5) .
O14 C93 1.39(4) .
O14 K1 2.70(3) .
O15 C97 1.38(5) .
O15 C94 1.45(5) .
O16 C98 1.43(4) .
O16 C101 1.57(4) .
K1 C1 3.179(11) .
K1 C92 3.42(5) .
K1 C88 3.45(3) .
K1 C91 3.45(4) .
K1 C81 3.479(14) .
K1 C87 3.51(3) .
C1 C2 1.366(15) .
C2 C3 1.434(15) .
C3 C3 1.41(2) 3_666
C4 C9 1.379(19) .
C4 C5 1.416(19) .
C5 C6 1.41(2) .
C5 C24 1.52(2) .
C6 C7 1.35(2) .
C7 C8 1.36(2) .
C7 C28 1.53(2) .
C8 C9 1.418(19) .
C9 C10 1.520(19) .
C10 C12 1.515(19) .
C11 C16 1.415(18) .
C11 C12 1.419(18) .
C12 C13 1.395(18) .
C13 C14 1.34(2) .
C14 C15 1.40(2) .
C14 C29 1.58(2) .
C15 C16 1.397(18) .
C16 C17 1.494(19) .
C17 C23 1.521(18) .
C18 C19 1.393(16) .
C18 C23 1.407(17) .
C19 C20 1.410(18) .
C19 C36 1.516(18) .
C20 C21 1.374(19) .
C21 C22 1.372(19) .
C21 C40 1.540(19) .
C22 C23 1.394(18) .
C24 C26 1.52(2) .
C24 C25 1.53(2) .
C24 C27 1.575(19) .
C29 C32 1.30(4) .
C29 C33 1.31(4) .
C29 C30 1.58(4) .
C29 C31 1.59(4) .
C29 C34 1.60(4) .
C29 C35 1.71(4) .
C36 C38 1.511(19) .
C36 C37 1.532(18) .
C36 C39 1.565(17) .
C41 C42 1.388(16) .
C41 C46 1.404(16) .
C42 C43 1.415(16) .
C42 C61 1.511(17) .
C43 C44 1.352(17) .
C44 C45 1.397(17) .
C44 C68 1.521(16) .
C45 C46 1.392(15) .
C46 C47 1.506(16) .
C47 C49 1.505(16) .
C48 C49 1.392(16) .
C48 C53 1.425(17) .
C49 C50 1.412(17) .
C50 C51 1.384(18) .
C51 C52 1.361(18) .
C51 C69 1.53(2) .
C52 C53 1.384(18) .
C53 C54 1.512(17) .
C54 C60 1.508(18) .
C55 C60 1.396(17) .
C55 C56 1.431(17) .
C56 C57 1.332(19) .
C56 C76 1.52(2) .
C57 C58 1.37(2) .
C58 C59 1.38(2) .
C58 C80 1.51(2) .
C59 C60 1.415(18) .
C61 C66 1.42(4) .
C61 C62 1.45(3) .
C61 C65 1.57(4) .
C61 C64 1.59(3) .
C61 C67 1.61(4) .
C61 C63 1.62(3) .
C69 C72 1.43(4) .
C69 C75 1.44(5) .
C69 C74 1.46(4) .
C69 C70 1.47(3) .
C69 C71 1.60(5) .
C69 C73 1.70(5) .
C76 C77 1.512(19) .
C76 C78 1.552(18) .
C76 C79 1.557(18) .
C81 C82 1.499(18) .
C82 C84 1.55(2) .
C82 C83 1.59(6) .
C83 C85 1.42(6) .
C84 C85 1.45(2) .
C87 C88 1.40(4) .
C91 C92 1.58(6) .
C94 C95 1.35(5) .
C95 C96 1.40(4) .
C96 C97 1.44(5) .
C98 C99 1.47(5) .
C99 C100 1.48(5) .
C100 C101 1.41(5) .
