#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016032.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_7016032
loop_
_publ_author_name
'Watanabe, Takahito'
'Kurogi, Takashi'
'Ishida, Yutaka'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 Insertion and reduction chemistry of isocyanide with a cyclometalated
 ditantalum hydride complex.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7701
_journal_page_last               7703
_journal_paper_doi               10.1039/c1dt10040h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'(C73 H95 N O6 Ta2), (C20 H40 Na O8), 2(C4 H8 O)'
_chemical_formula_sum            'C101 H151 N Na O16 Ta2'
_chemical_formula_weight         2020.19
_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                95.3351(8)
_cell_angle_beta                 103.7628(8)
_cell_angle_gamma                112.4524(15)
_cell_formula_units_Z            2
_cell_length_a                   15.8296(18)
_cell_length_b                   16.0469(18)
_cell_length_c                   23.802(3)
_cell_measurement_reflns_used    14640
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0082
_cell_volume                     5312.3(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn CCD (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66441
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  0.9014
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2098
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         3.804
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         24217
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0507
_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)+(0.0592P)²+19.6388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                19919
_reflns_number_total             24217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10040h.txt
_cod_data_source_block           4-Na_amido-carbyne
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5312.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016032
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 0.9726(3) 0.3325(3) 0.3048(2) 0.0234(9) Uani 1 1 d . . .
C2 C 1.0344(4) 0.5043(4) 0.3131(3) 0.0338(12) Uani 1 1 d . . .
C3 C 0.9417(5) 0.5019(4) 0.3234(3) 0.0513(17) Uani 1 1 d . . .
H1 H 0.8924 0.4849 0.2853 0.077 Uiso 1 1 calc R . .
H2 H 0.9535 0.5629 0.3440 0.077 Uiso 1 1 calc R . .
H3 H 0.9199 0.4565 0.3476 0.077 Uiso 1 1 calc R . .
C4 C 1.0677(7) 0.5685(5) 0.2725(4) 0.065(2) Uani 1 1 d . . .
H4 H 1.1284 0.5701 0.2682 0.098 Uiso 1 1 calc R . .
H5 H 1.0769 0.6306 0.2892 0.098 Uiso 1 1 calc R . .
H6 H 1.0194 0.5464 0.2336 0.098 Uiso 1 1 calc R . .
C5 C 1.1111(5) 0.5312(4) 0.3722(3) 0.0493(16) Uani 1 1 d . . .
H7 H 1.0914 0.4837 0.3954 0.074 Uiso 1 1 calc R . .
H8 H 1.1197 0.5903 0.3938 0.074 Uiso 1 1 calc R . .
H9 H 1.1716 0.5368 0.3655 0.074 Uiso 1 1 calc R . .
C6 C 0.9839(3) 0.2154(4) 0.1241(2) 0.0320(11) Uani 1 1 d . . .
C7 C 0.9585(4) 0.2500(4) 0.0740(2) 0.0387(13) Uani 1 1 d . . .
C8 C 0.9283(4) 0.1924(5) 0.0187(3) 0.0436(15) Uani 1 1 d . . .
H10 H 0.9108 0.2151 -0.0156 0.052 Uiso 1 1 calc R . .
C9 C 0.9227(4) 0.1027(5) 0.0117(3) 0.0452(16) Uani 1 1 d . . .
C10 C 0.9464(4) 0.0700(4) 0.0617(3) 0.0390(14) Uani 1 1 d . . .
H11 H 0.9427 0.0092 0.0578 0.047 Uiso 1 1 calc R . .
C11 C 0.9760(3) 0.1240(4) 0.1186(2) 0.0320(11) Uani 1 1 d . . .
C12 C 0.9938(3) 0.0797(4) 0.1719(2) 0.0308(11) Uani 1 1 d . . .
H12 H 0.9474 0.0780 0.1938 0.037 Uiso 1 1 calc R . .
H13 H 0.9831 0.0154 0.1579 0.037 Uiso 1 1 calc R . .
C13 C 1.1091(3) 0.1894(3) 0.2655(2) 0.0239(9) Uani 1 1 d . . .
C14 C 1.0936(4) 0.1317(4) 0.2128(2) 0.0295(11) Uani 1 1 d . . .
C15 C 1.1737(4) 0.1391(4) 0.1955(2) 0.0305(11) Uani 1 1 d . . .
H14 H 1.1657 0.0978 0.1614 0.037 Uiso 1 1 calc R . .
C16 C 1.2656(3) 0.2056(4) 0.2266(2) 0.0297(11) Uani 1 1 d . . .
C17 C 1.2763(3) 0.2672(4) 0.2758(2) 0.0277(10) Uani 1 1 d . . .
H15 H 1.3381 0.3142 0.2962 0.033 Uiso 1 1 calc R . .
C18 C 1.1982(4) 0.2618(3) 0.2961(2) 0.0262(10) Uani 1 1 d . . .
C19 C 1.1961(3) 0.3386(3) 0.3363(2) 0.0247(10) Uani 1 1 d . . .
H16 H 1.1817 0.3238 0.3738 0.030 Uiso 1 1 calc R . .
C20 C 1.2721(3) 0.4670(3) 0.2922(2) 0.0270(10) Uani 1 1 d . . .
C21 C 1.2785(3) 0.4281(3) 0.3427(2) 0.0263(10) Uani 1 1 d . . .
C22 C 1.3588(3) 0.4719(3) 0.3922(2) 0.0273(10) Uani 1 1 d . . .
H17 H 1.3614 0.4474 0.4271 0.033 Uiso 1 1 calc R . .
C23 C 1.4354(3) 0.5515(3) 0.3907(2) 0.0303(11) Uani 1 1 d . . .
C24 C 1.4318(4) 0.5812(4) 0.3379(3) 0.0338(12) Uani 1 1 d . . .
H18 H 1.4864 0.6320 0.3359 0.041 Uiso 1 1 calc R . .
C25 C 1.3515(4) 0.5404(3) 0.2864(2) 0.0295(11) Uani 1 1 d . . .
C26 C 0.9589(4) 0.3467(4) 0.0785(3) 0.0421(14) Uani 1 1 d . . .
C27 C 0.8902(5) 0.3543(5) 0.1124(3) 0.0491(16) Uani 1 1 d . . .
H19 H 0.8892 0.4151 0.1136 0.074 Uiso 1 1 calc R . .
H20 H 0.9118 0.3461 0.1528 0.074 Uiso 1 1 calc R . .
H21 H 0.8256 0.3064 0.0925 0.074 Uiso 1 1 calc R . .
C28 C 0.9264(6) 0.3689(5) 0.0175(3) 0.060(2) Uani 1 1 d . . .
H22 H 0.9683 0.3641 -0.0059 0.090 Uiso 1 1 calc R . .
H23 H 0.9300 0.4315 0.0227 0.090 Uiso 1 1 calc R . .
H24 H 0.8603 0.3250 -0.0032 0.090 Uiso 1 1 calc R . .
C29 C 1.0604(5) 0.4206(5) 0.1090(3) 0.0525(17) Uani 1 1 d . . .
H25 H 1.1026 0.4175 0.0855 0.079 Uiso 1 1 calc R . .
H26 H 1.0840 0.4100 0.1484 0.079 Uiso 1 1 calc R . .
H27 H 1.0595 0.4816 0.1126 0.079 Uiso 1 1 calc R . .
C30 C 0.8882(5) 0.0422(6) -0.0487(3) 0.059(2) Uani 1 1 d . . .
H28 H 0.8989 -0.0136 -0.0453 0.089 Uiso 1 1 calc R . .
H29 H 0.9235 0.0756 -0.0741 0.089 Uiso 1 1 calc R . .
H30 H 0.8197 0.0251 -0.0659 0.089 Uiso 1 1 calc R . .
C31 C 1.3486(4) 0.2107(4) 0.2025(3) 0.0377(13) Uani 1 1 d . . .
C32 C 1.3572(5) 0.1201(5) 0.1979(3) 0.0551(18) Uani 1 1 d . . .
H31 H 1.3698 0.1053 0.2372 0.083 Uiso 1 1 calc R . .
H32 H 1.4100 0.1247 0.1819 0.083 Uiso 1 1 calc R . .
H33 H 1.2974 0.0714 0.1717 0.083 Uiso 1 1 calc R . .
C33 C 1.4447(4) 0.2873(6) 0.2410(3) 0.0555(19) Uani 1 1 d . . .
H34 H 1.4398 0.3465 0.2441 0.083 Uiso 1 1 calc R . .
H35 H 1.4950 0.2903 0.2230 0.083 Uiso 1 1 calc R . .
H36 H 1.4604 0.2739 0.2806 0.083 Uiso 1 1 calc R . .
C34 C 1.3290(5) 0.2331(5) 0.1402(3) 0.0475(15) Uani 1 1 d . . .
H37 H 1.2702 0.1835 0.1138 0.071 Uiso 1 1 calc R . .
H38 H 1.3828 0.2389 0.1249 0.071 Uiso 1 1 calc R . .
H39 H 1.3218 0.2912 0.1426 0.071 Uiso 1 1 calc R . .
C35 C 1.3522(4) 0.5720(4) 0.2277(3) 0.0384(13) Uani 1 1 d . . .
C36 C 1.2783(4) 0.6116(4) 0.2103(3) 0.0464(15) Uani 1 1 d . . .
H40 H 1.2139 0.5631 0.2032 0.070 Uiso 1 1 calc R . .
H41 H 1.2830 0.6356 0.1742 0.070 Uiso 1 1 calc R . .
H42 H 1.2904 0.6616 0.2423 0.070 Uiso 1 1 calc R . .
C37 C 1.3303(5) 0.4891(4) 0.1800(3) 0.0451(15) Uani 1 1 d . . .
H43 H 1.3818 0.4684 0.1896 0.068 Uiso 1 1 calc R . .
H44 H 1.3255 0.5071 0.1415 0.068 Uiso 1 1 calc R . .
H45 H 1.2695 0.4389 0.1784 0.068 Uiso 1 1 calc R . .
C38 C 1.4510(4) 0.6466(4) 0.2310(3) 0.0470(15) Uani 1 1 d . . .
H46 H 1.4653 0.7022 0.2592 0.071 Uiso 1 1 calc R . .
H47 H 1.4502 0.6613 0.1918 0.071 Uiso 1 1 calc R . .
H48 H 1.5001 0.6238 0.2440 0.071 Uiso 1 1 calc R . .
C39 C 1.5197(4) 0.6037(4) 0.4447(3) 0.0401(14) Uani 1 1 d . . .
H49 H 1.5743 0.6432 0.4328 0.060 Uiso 1 1 calc R . .
H50 H 1.5367 0.5601 0.4658 0.060 Uiso 1 1 calc R . .
H51 H 1.5030 0.6419 0.4707 0.060 Uiso 1 1 calc R . .
C40 C 0.7376(3) 0.0697(3) 0.2697(2) 0.0240(9) Uani 1 1 d . . .
C41 C 0.6984(3) -0.0266(3) 0.2647(2) 0.0262(10) Uani 1 1 d . . .
C42 C 0.6025(3) -0.0708(3) 0.2648(2) 0.0288(11) Uani 1 1 d . . .
H52 H 0.5753 -0.1358 0.2610 0.035 Uiso 1 1 calc R . .
C43 C 0.5458(4) -0.0244(4) 0.2699(2) 0.0312(11) Uani 1 1 d . . .
C44 C 0.5862(4) 0.0696(4) 0.2743(2) 0.0303(11) Uani 1 1 d . . .
H53 H 0.5484 0.1026 0.2774 0.036 Uiso 1 1 calc R . .
C45 C 0.6803(3) 0.1181(3) 0.2744(2) 0.0251(10) Uani 1 1 d . . .
C46 C 0.7142(4) 0.2213(3) 0.2781(2) 0.0267(10) Uani 1 1 d . . .
H54 H 0.7690 0.2430 0.2618 0.032 Uiso 1 1 calc R . .
H55 H 0.6620 0.2326 0.2527 0.032 Uiso 1 1 calc R . .
C47 C 0.8215(3) 0.2777(3) 0.3817(2) 0.0211(9) Uani 1 1 d . . .
C48 C 0.7443(3) 0.2782(3) 0.3393(2) 0.0251(10) Uani 1 1 d . . .
C49 C 0.7067(4) 0.3392(3) 0.3535(2) 0.0289(10) Uani 1 1 d . . .
H56 H 0.6524 0.3387 0.3256 0.035 Uiso 1 1 calc R . .
C50 C 0.7459(3) 0.4022(3) 0.4081(2) 0.0271(10) Uani 1 1 d . . .
C51 C 0.8286(3) 0.4045(3) 0.4466(2) 0.0263(10) Uani 1 1 d . . .
H57 H 0.8582 0.4483 0.4829 0.032 Uiso 1 1 calc R . .
C52 C 0.8693(3) 0.3445(3) 0.4337(2) 0.0231(9) Uani 1 1 d . . .
C53 C 0.9707(3) 0.3603(3) 0.4666(2) 0.0255(10) Uani 1 1 d . . .
H58 H 1.0103 0.3810 0.4399 0.031 Uiso 1 1 calc R . .
H59 H 0.9947 0.4125 0.5005 0.031 Uiso 1 1 calc R . .
C54 C 1.0302(3) 0.2323(3) 0.4631(2) 0.0271(10) Uani 1 1 d . . .
C55 C 0.9909(3) 0.2837(3) 0.4904(2) 0.0235(9) Uani 1 1 d . . .
C56 C 0.9811(4) 0.2737(3) 0.5463(2) 0.0293(11) Uani 1 1 d . . .
H60 H 0.9539 0.3084 0.5642 0.035 Uiso 1 1 calc R . .
C57 C 1.0097(4) 0.2143(4) 0.5769(2) 0.0337(11) Uani 1 1 d . . .
C58 C 1.0538(4) 0.1685(4) 0.5509(2) 0.0315(11) Uani 1 1 d . . .
H61 H 1.0763 0.1299 0.5720 0.038 Uiso 1 1 calc R . .
C59 C 1.0667(3) 0.1764(3) 0.4951(2) 0.0269(10) Uani 1 1 d . . .
C60 C 0.7556(4) -0.0838(4) 0.2590(3) 0.0348(12) Uani 1 1 d . . .
C61 C 0.7702(5) -0.0869(5) 0.1977(3) 0.0507(17) Uani 1 1 d . . .
H62 H 0.7079 -0.1182 0.1674 0.076 Uiso 1 1 calc R . .
H63 H 0.8097 -0.1205 0.1941 0.076 Uiso 1 1 calc R . .
H64 H 0.8025 -0.0239 0.1922 0.076 Uiso 1 1 calc R . .
C62 C 0.7033(5) -0.1837(4) 0.2646(4) 0.061(2) Uani 1 1 d . . .
H65 H 0.6918 -0.1844 0.3033 0.091 Uiso 1 1 calc R . .
H66 H 0.7427 -0.2173 0.2608 0.091 Uiso 1 1 calc R . .
H67 H 0.6420 -0.2134 0.2334 0.091 Uiso 1 1 calc R . .
C63 C 0.8532(4) -0.0433(4) 0.3071(3) 0.0454(15) Uani 1 1 d . . .
H68 H 0.8964 0.0128 0.2980 0.068 Uiso 1 1 calc R . .
H69 H 0.8809 -0.0885 0.3083 0.068 Uiso 1 1 calc R . .
H70 H 0.8445 -0.0283 0.3456 0.068 Uiso 1 1 calc R . .
C64 C 0.4451(4) -0.0749(4) 0.2732(3) 0.0431(14) Uani 1 1 d . . .
H71 H 0.4422 -0.0554 0.3127 0.065 Uiso 1 1 calc R . .
H72 H 0.4271 -0.1414 0.2654 0.065 Uiso 1 1 calc R . .
H73 H 0.4006 -0.0606 0.2436 0.065 Uiso 1 1 calc R . .
C65 C 0.6988(4) 0.4663(4) 0.4217(3) 0.0346(12) Uani 1 1 d . . .
C66 C 0.6955(8) 0.5232(6) 0.3744(4) 0.075(3) Uani 1 1 d . . .
H74 H 0.6588 0.4821 0.3357 0.113 Uiso 1 1 calc R . .
H75 H 0.7608 0.5607 0.3741 0.113 Uiso 1 1 calc R . .
H76 H 0.6647 0.5635 0.3828 0.113 Uiso 1 1 calc R . .
C67 C 0.7521(4) 0.5317(4) 0.4817(3) 0.0463(16) Uani 1 1 d . . .
H77 H 0.8173 0.5714 0.4823 0.069 Uiso 1 1 calc R . .
H78 H 0.7549 0.4959 0.5128 0.069 Uiso 1 1 calc R . .
H79 H 0.7184 0.5698 0.4888 0.069 Uiso 1 1 calc R . .
C68 C 0.5968(5) 0.4066(5) 0.4218(4) 0.066(2) Uani 1 1 d . . .
H80 H 0.5664 0.4464 0.4321 0.099 Uiso 1 1 calc R . .
H81 H 0.5989 0.3675 0.4508 0.099 Uiso 1 1 calc R . .
H82 H 0.5598 0.3678 0.3824 0.099 Uiso 1 1 calc R . .
C69 C 1.1263(3) 0.1322(3) 0.4722(2) 0.0276(10) Uani 1 1 d . . .
C70 C 1.2208(4) 0.2096(4) 0.4727(3) 0.0381(13) Uani 1 1 d . . .
H83 H 1.2614 0.1828 0.4604 0.057 Uiso 1 1 calc R . .
H84 H 1.2539 0.2474 0.5127 0.057 Uiso 1 1 calc R . .
H85 H 1.2076 0.2481 0.4453 0.057 Uiso 1 1 calc R . .
C71 C 1.0749(4) 0.0718(4) 0.4099(3) 0.0365(12) Uani 1 1 d . . .
H86 H 1.0107 0.0281 0.4083 0.055 Uiso 1 1 calc R . .
H87 H 1.1114 0.0379 0.4005 0.055 Uiso 1 1 calc R . .
H88 H 1.0699 0.1109 0.3812 0.055 Uiso 1 1 calc R . .
C72 C 1.1518(4) 0.0698(4) 0.5130(2) 0.0350(12) Uani 1 1 d . . .
H89 H 1.0928 0.0216 0.5158 0.053 Uiso 1 1 calc R . .
H90 H 1.1910 0.1071 0.5525 0.053 Uiso 1 1 calc R . .
H91 H 1.1877 0.0412 0.4965 0.053 Uiso 1 1 calc R . .
C73 C 0.9981(5) 0.2041(5) 0.6374(3) 0.0483(16) Uani 1 1 d . . .
H92 H 0.9502 0.1421 0.6350 0.072 Uiso 1 1 calc R . .
H93 H 0.9770 0.2500 0.6515 0.072 Uiso 1 1 calc R . .
H94 H 1.0595 0.2137 0.6648 0.072 Uiso 1 1 calc R . .
C74 C 0.3291(6) 0.0220(6) 0.3966(3) 0.0604(19) Uani 1 1 d . . .
H95 H 0.2911 0.0141 0.4249 0.072 Uiso 1 1 calc R . .
H96 H 0.3095 -0.0389 0.3715 0.072 Uiso 1 1 calc R . .
C75 C 0.3127(6) 0.0880(6) 0.3590(4) 0.068(2) Uani 1 1 d . . .
H97 H 0.2541 0.0958 0.3605 0.081 Uiso 1 1 calc R . .
H98 H 0.3074 0.0668 0.3174 0.081 Uiso 1 1 calc R . .
C76 C 0.4015(6) 0.1762(6) 0.3873(5) 0.078(3) Uani 1 1 d . . .
H99 H 0.4179 0.2146 0.3579 0.093 Uiso 1 1 calc R . .
H100 H 0.3930 0.2124 0.4198 0.093 Uiso 1 1 calc R . .
C77 C 0.4759(6) 0.1427(6) 0.4100(4) 0.072(2) Uani 1 1 d . . .
H101 H 0.5041 0.1312 0.3788 0.087 Uiso 1 1 calc R . .
H102 H 0.5277 0.1883 0.4441 0.087 Uiso 1 1 calc R . .
C78 C 0.7253(4) 0.1448(5) 0.4763(3) 0.0519(17) Uani 1 1 d . . .
H103 H 0.6907 0.1669 0.4452 0.062 Uiso 1 1 calc R . .
H104 H 0.7885 0.1559 0.4708 0.062 Uiso 1 1 calc R . .
C79 C 0.6615(4) -0.0016(5) 0.4175(3) 0.0429(14) Uani 1 1 d . . .
H105 H 0.7251 0.0069 0.4138 0.051 Uiso 1 1 calc R . .
H106 H 0.6297 0.0201 0.3848 0.051 Uiso 1 1 calc R . .
C80 C 0.6023(5) -0.1008(5) 0.4147(3) 0.0451(15) Uani 1 1 d . . .
H107 H 0.5999 -0.1389 0.3787 0.054 Uiso 1 1 calc R . .
H108 H 0.6314 -0.1208 0.4495 0.054 Uiso 1 1 calc R . .
C81 C 0.4465(6) -0.2079(5) 0.4028(4) 0.065(2) Uani 1 1 d . . .
H109 H 0.4705 -0.2366 0.4342 0.077 Uiso 1 1 calc R . .
H110 H 0.4451 -0.2393 0.3645 0.077 Uiso 1 1 calc R . .
C82 C 0.3485(5) -0.2185(5) 0.4012(4) 0.060(2) Uani 1 1 d . . .
H111 H 0.3247 -0.1884 0.3705 0.072 Uiso 1 1 calc R . .
H112 H 0.3041 -0.2845 0.3918 0.072 Uiso 1 1 calc R . .
C83 C 0.2621(5) -0.1948(5) 0.4639(3) 0.0546(18) Uani 1 1 d . . .
H113 H 0.2256 -0.2618 0.4599 0.066 Uiso 1 1 calc R . .
H114 H 0.2262 -0.1736 0.4328 0.066 Uiso 1 1 calc R . .
C92 C 0.6920(5) -0.0717(6) 0.0331(3) 0.060(2) Uani 1 1 d . . .
H115 H 0.7432 -0.0799 0.0620 0.072 Uiso 1 1 calc R . .
H116 H 0.7181 -0.0442 0.0020 0.072 Uiso 1 1 calc R . .
C93 C 0.7374(4) 0.0718(5) 0.0940(3) 0.0528(17) Uani 1 1 d . . .
H117 H 0.7673 0.1067 0.0665 0.063 Uiso 1 1 calc R . .
H118 H 0.7867 0.0597 0.1220 0.063 Uiso 1 1 calc R . .
C94 C 0.7012(5) 0.1260(5) 0.1268(3) 0.0522(17) Uani 1 1 d . . .
H119 H 0.6665 0.0894 0.1519 0.063 Uiso 1 1 calc R . .
H120 H 0.7551 0.1823 0.1526 0.063 Uiso 1 1 calc R . .
C95 C 0.6056(5) 0.2090(6) 0.1128(3) 0.0575(18) Uani 1 1 d . . .
H121 H 0.6607 0.2663 0.1364 0.069 Uiso 1 1 calc R . .
H122 H 0.5707 0.1780 0.1396 0.069 Uiso 1 1 calc R . .
C96 C 0.5412(5) 0.2313(6) 0.0665(3) 0.0591(19) Uani 1 1 d . . .
H123 H 0.5223 0.2769 0.0846 0.071 Uiso 1 1 calc R . .
H124 H 0.5742 0.2578 0.0377 0.071 Uiso 1 1 calc R . .
C97 C 0.3920(5) 0.1630(6) -0.0062(3) 0.0600(19) Uani 1 1 d . . .
H125 H 0.4211 0.1885 -0.0368 0.072 Uiso 1 1 calc R . .
H126 H 0.3712 0.2073 0.0114 0.072 Uiso 1 1 calc R . .
N1 N 1.0136(3) 0.4100(3) 0.28370(19) 0.0286(9) Uani 1 1 d . . .
Na1 Na 0.5000 0.0000 0.5000 0.0445(8) Uani 1 2 d S . .
Na2 Na 0.5000 0.0000 0.0000 0.0508(9) Uani 1 2 d S . .
O1 O 1.0099(2) 0.2669(2) 0.17887(16) 0.0298(8) Uani 1 1 d . . .
O2 O 1.0314(2) 0.1905(2) 0.28235(15) 0.0232(7) Uani 1 1 d . . .
O3 O 1.1866(2) 0.4259(2) 0.24830(16) 0.0290(8) Uani 1 1 d . . .
O4 O 0.8291(2) 0.1154(2) 0.26780(15) 0.0262(7) Uani 1 1 d . . .
O5 O 0.8554(2) 0.2150(2) 0.37108(14) 0.0212(6) Uani 1 1 d . . .
O6 O 1.0375(2) 0.2378(2) 0.40772(15) 0.0261(7) Uani 1 1 d . . .
O7 O 0.4281(4) 0.0601(4) 0.4274(3) 0.0656(15) Uani 1 1 d . . .
O8 O 0.6716(3) 0.0486(3) 0.47230(18) 0.0428(10) Uani 1 1 d . . .
O9 O 0.5081(3) -0.1131(3) 0.41382(19) 0.0408(9) Uani 1 1 d . . .
O10 O 0.3542(3) -0.1762(3) 0.4578(2) 0.0496(11) Uani 1 1 d . . .
O12 O 0.6603(3) -0.0130(3) 0.0618(2) 0.0509(11) Uani 1 1 d . . .
O13 O 0.6388(3) 0.1500(3) 0.08508(18) 0.0484(11) Uani 1 1 d . . .
O14 O 0.4587(3) 0.1479(4) 0.0377(2) 0.0536(12) Uani 1 1 d . . .
Ta1 Ta 1.071862(13) 0.326022(13) 0.262536(8) 0.02275(6) Uani 1 1 d . . .
Ta2 Ta 0.945370(13) 0.217172(12) 0.328312(8) 0.02177(6) Uani 1 1 d . . .
O15 O 0.6360(13) 0.4282(10) 0.1606(7) 0.210(6) Uiso 1 1 d D . .
C98 C 0.7309(18) 0.4659(17) 0.1954(11) 0.222(10) Uiso 1 1 d D . .
C99 C 0.7573(14) 0.5714(14) 0.2130(8) 0.169(7) Uiso 1 1 d D . .
C100 C 0.6707(19) 0.5721(16) 0.2064(10) 0.206(9) Uiso 1 1 d D . .
C101 C 0.5917(17) 0.4888(18) 0.1692(11) 0.223(10) Uiso 1 1 d D . .
O16 O 1.103(2) -0.1096(17) 0.2314(13) 0.369(13) Uiso 1 1 d D . .
C102 C 1.019(2) -0.178(2) 0.1907(15) 0.276(14) Uiso 1 1 d D . .
C103 C 1.054(3) -0.247(2) 0.1623(13) 0.302(16) Uiso 1 1 d D . .
C104 C 1.147(3) -0.212(2) 0.1909(17) 0.316(17) Uiso 1 1 d D . .
C105 C 1.1676(17) -0.1546(18) 0.2471(11) 0.216(10) Uiso 1 1 d D . .
O11 O 0.4310(4) -0.0763(4) 0.0652(2) 0.0672(15) Uani 1 1 d . . .
C84 C 0.3266(10) -0.1353(10) 0.0512(6) 0.072(4) Uiso 0.639(14) 1 d PD A 1
C85 C 0.3291(15) -0.2167(13) 0.0850(10) 0.109(7) Uiso 0.639(14) 1 d PD A 1
C86 C 0.4224(11) -0.1852(9) 0.1261(6) 0.065(4) Uiso 0.639(14) 1 d PD A 1
C87 C 0.4764(7) -0.0854(8) 0.1194(5) 0.049(3) Uiso 0.639(14) 1 d PD A 1
C88 C 0.387(2) -0.0382(17) 0.1031(14) 0.091(9) Uiso 0.361(14) 1 d PD A 2
C89 C 0.3089(13) -0.1362(13) 0.1056(9) 0.052(5) Uiso 0.361(14) 1 d PD A 2
C90 C 0.359(3) -0.192(2) 0.113(2) 0.126(15) Uiso 0.361(14) 1 d PD A 2
C91 C 0.454(2) -0.143(2) 0.0967(15) 0.092(9) Uiso 0.361(14) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
N1 C1 Ta2 162.7(4) . . ?
N1 C1 Ta1 66.7(3) . . ?
Ta2 C1 Ta1 96.3(2) . . ?
N1 C2 C4 107.6(5) . . ?
N1 C2 C5 109.2(5) . . ?
C4 C2 C5 111.2(6) . . ?
N1 C2 C3 107.4(4) . . ?
C4 C2 C3 111.8(6) . . ?
C5 C2 C3 109.5(5) . . ?
O1 C6 C7 120.2(5) . . ?
O1 C6 C11 119.0(5) . . ?
C7 C6 C11 120.7(5) . . ?
C8 C7 C6 117.7(6) . . ?
C8 C7 C26 120.2(6) . . ?
C6 C7 C26 122.0(5) . . ?
C7 C8 C9 123.0(6) . . ?
C10 C9 C8 117.9(5) . . ?
C10 C9 C30 120.8(6) . . ?
C8 C9 C30 121.3(6) . . ?
C9 C10 C11 121.9(6) . . ?
C10 C11 C6 118.8(6) . . ?
C10 C11 C12 118.4(5) . . ?
C6 C11 C12 122.8(5) . . ?
C14 C12 C11 111.7(4) . . ?
O2 C13 C14 119.6(4) . . ?
O2 C13 C18 116.0(4) . . ?
C14 C13 C18 122.8(4) . . ?
O2 C13 Ta1 60.0(2) . . ?
C14 C13 Ta1 120.0(4) . . ?
C18 C13 Ta1 77.9(3) . . ?
C15 C14 C13 117.2(5) . . ?
C15 C14 C12 122.1(5) . . ?
C13 C14 C12 119.5(4) . . ?
C14 C15 C16 122.2(5) . . ?
C17 C16 C15 118.5(5) . . ?
C17 C16 C31 123.2(5) . . ?
C15 C16 C31 118.2(5) . . ?
C16 C17 C18 121.8(4) . . ?
C13 C18 C17 116.9(4) . . ?
C13 C18 C19 116.1(4) . . ?
C17 C18 C19 125.0(4) . . ?
C13 C18 Ta1 69.9(3) . . ?
C17 C18 Ta1 130.5(4) . . ?
C19 C18 Ta1 59.4(2) . . ?
C21 C19 C18 111.9(4) . . ?
C21 C19 Ta1 109.1(3) . . ?
C18 C19 Ta1 85.0(3) . . ?
O3 C20 C25 122.6(5) . . ?
O3 C20 C21 116.3(4) . . ?
C25 C20 C21 121.0(5) . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 C19 125.9(5) . . ?
C20 C21 C19 114.1(4) . . ?
C23 C22 C21 120.3(5) . . ?
C24 C23 C22 118.0(5) . . ?
C24 C23 C39 120.7(5) . . ?
C22 C23 C39 121.3(5) . . ?
C23 C24 C25 124.1(5) . . ?
C20 C25 C24 115.6(5) . . ?
C20 C25 C35 121.9(5) . . ?
C24 C25 C35 122.5(5) . . ?
C29 C26 C27 110.4(6) . . ?
C29 C26 C7 110.2(5) . . ?
C27 C26 C7 110.3(5) . . ?
C29 C26 C28 106.3(5) . . ?
C27 C26 C28 106.9(6) . . ?
C7 C26 C28 112.6(5) . . ?
C32 C31 C16 110.9(5) . . ?
C32 C31 C33 108.9(5) . . ?
C16 C31 C33 112.2(5) . . ?
C32 C31 C34 108.8(5) . . ?
C16 C31 C34 108.6(5) . . ?
C33 C31 C34 107.4(5) . . ?
C36 C35 C25 110.6(5) . . ?
C36 C35 C37 110.3(5) . . ?
C25 C35 C37 108.5(5) . . ?
C36 C35 C38 108.0(5) . . ?
C25 C35 C38 111.9(5) . . ?
C37 C35 C38 107.4(5) . . ?
O4 C40 C41 120.1(4) . . ?
O4 C40 C45 120.3(4) . . ?
C41 C40 C45 119.6(4) . . ?
C42 C41 C40 117.7(5) . . ?
C42 C41 C60 119.6(4) . . ?
C40 C41 C60 122.6(4) . . ?
C43 C42 C41 123.4(5) . . ?
C44 C43 C42 117.3(5) . . ?
C44 C43 C64 121.7(5) . . ?
C42 C43 C64 121.0(5) . . ?
C43 C44 C45 122.7(5) . . ?
C44 C45 C40 119.3(5) . . ?
C44 C45 C46 116.7(5) . . ?
C40 C45 C46 124.0(4) . . ?
C48 C46 C45 115.4(4) . . ?
O5 C47 C48 119.5(4) . . ?
O5 C47 C52 118.4(4) . . ?
C48 C47 C52 121.9(4) . . ?
C49 C48 C47 117.9(4) . . ?
C49 C48 C46 123.3(4) . . ?
C47 C48 C46 118.4(4) . . ?
C48 C49 C50 122.4(5) . . ?
C51 C50 C49 117.2(5) . . ?
C51 C50 C65 123.1(4) . . ?
C49 C50 C65 119.6(4) . . ?
C50 C51 C52 122.2(5) . . ?
C47 C52 C51 117.7(4) . . ?
C47 C52 C53 118.3(4) . . ?
C51 C52 C53 122.9(4) . . ?
C55 C53 C52 120.6(4) . . ?
O6 C54 C55 121.2(4) . . ?
O6 C54 C59 119.4(5) . . ?
C55 C54 C59 119.3(5) . . ?
C56 C55 C54 119.7(5) . . ?
C56 C55 C53 116.2(4) . . ?
C54 C55 C53 123.6(4) . . ?
C55 C56 C57 122.2(5) . . ?
C58 C57 C56 117.4(5) . . ?
C58 C57 C73 121.2(5) . . ?
C56 C57 C73 121.4(5) . . ?
C57 C58 C59 123.1(5) . . ?
C58 C59 C54 118.0(5) . . ?
C58 C59 C69 119.9(4) . . ?
C54 C59 C69 121.8(5) . . ?
C61 C60 C41 108.6(5) . . ?
C61 C60 C62 107.2(5) . . ?
C41 C60 C62 112.6(5) . . ?
C61 C60 C63 110.0(5) . . ?
C41 C60 C63 111.7(5) . . ?
C62 C60 C63 106.7(5) . . ?
C66 C65 C67 108.6(6) . . ?
C66 C65 C68 109.6(6) . . ?
C67 C65 C68 108.4(5) . . ?
C66 C65 C50 109.4(5) . . ?
C67 C65 C50 112.6(4) . . ?
C68 C65 C50 108.2(5) . . ?
C70 C69 C71 109.7(5) . . ?
C70 C69 C59 108.1(4) . . ?
C71 C69 C59 113.3(4) . . ?
C70 C69 C72 107.2(4) . . ?
C71 C69 C72 106.6(4) . . ?
C59 C69 C72 111.7(4) . . ?
O7 C74 C75 107.2(6) . . ?
C74 C75 C76 102.6(7) . . ?
C77 C76 C75 102.9(7) . . ?
O7 C77 C76 105.4(7) . . ?
O8 C78 C83 108.0(5) . 2_656 ?
O8 C79 C80 107.9(5) . . ?
O9 C80 C79 109.3(5) . . ?
O9 C81 C82 109.5(6) . . ?
O10 C82 C81 107.2(6) . . ?
O10 C83 C78 108.2(5) . 2_656 ?
O12 C92 C97 108.2(6) . 2_655 ?
O12 C93 C94 109.3(5) . . ?
O13 C94 C93 107.9(5) . . ?
O13 C95 C96 109.0(6) . . ?
O14 C96 C95 107.7(7) . . ?
O14 C97 C92 107.3(7) . 2_655 ?
C1 N1 C2 123.9(4) . . ?
C1 N1 Ta1 74.1(3) . . ?
C2 N1 Ta1 144.6(4) . . ?
O7 Na1 O7 180.0(2) 2_656 . ?
O7 Na1 O9 88.15(18) 2_656 2_656 ?
O7 Na1 O9 91.85(18) . 2_656 ?
O7 Na1 O9 91.85(18) 2_656 . ?
O7 Na1 O9 88.15(18) . . ?
O9 Na1 O9 180.000(1) 2_656 . ?
O7 Na1 O10 92.93(17) 2_656 2_656 ?
O7 Na1 O10 87.07(17) . 2_656 ?
O9 Na1 O10 60.67(13) 2_656 2_656 ?
O9 Na1 O10 119.33(13) . 2_656 ?
O7 Na1 O10 87.07(17) 2_656 . ?
O7 Na1 O10 92.93(17) . . ?
O9 Na1 O10 119.33(13) 2_656 . ?
O9 Na1 O10 60.67(13) . . ?
O10 Na1 O10 180.000(1) 2_656 . ?
O7 Na1 O8 83.46(17) 2_656 . ?
O7 Na1 O8 96.54(17) . . ?
O9 Na1 O8 118.20(13) 2_656 . ?
O9 Na1 O8 61.80(13) . . ?
O10 Na1 O8 58.82(13) 2_656 . ?
O10 Na1 O8 121.18(13) . . ?
O7 Na1 O8 96.54(17) 2_656 2_656 ?
O7 Na1 O8 83.46(17) . 2_656 ?
O9 Na1 O8 61.80(13) 2_656 2_656 ?
O9 Na1 O8 118.20(13) . 2_656 ?
O10 Na1 O8 121.18(13) 2_656 2_656 ?
O10 Na1 O8 58.82(13) . 2_656 ?
O8 Na1 O8 180.000(1) . 2_656 ?
O11 Na2 O11 180.0(5) . 2_655 ?
O11 Na2 O12 85.29(17) . . ?
O11 Na2 O12 94.71(17) 2_655 . ?
O11 Na2 O12 94.71(17) . 2_655 ?
O11 Na2 O12 85.29(17) 2_655 2_655 ?
O12 Na2 O12 180.0(3) . 2_655 ?
O11 Na2 O13 95.21(18) . . ?
O11 Na2 O13 84.79(18) 2_655 . ?
O12 Na2 O13 61.19(15) . . ?
O12 Na2 O13 118.81(15) 2_655 . ?
O11 Na2 O13 84.79(18) . 2_655 ?
O11 Na2 O13 95.21(18) 2_655 2_655 ?
O12 Na2 O13 118.81(15) . 2_655 ?
O12 Na2 O13 61.19(15) 2_655 2_655 ?
O13 Na2 O13 180.0(3) . 2_655 ?
O11 Na2 O14 88.95(19) . . ?
O11 Na2 O14 91.05(19) 2_655 . ?
O12 Na2 O14 119.93(14) . . ?
O12 Na2 O14 60.07(14) 2_655 . ?
O13 Na2 O14 59.95(13) . . ?
O13 Na2 O14 120.05(13) 2_655 . ?
O11 Na2 O14 91.05(19) . 2_655 ?
O11 Na2 O14 88.95(19) 2_655 2_655 ?
O12 Na2 O14 60.07(14) . 2_655 ?
O12 Na2 O14 119.93(14) 2_655 2_655 ?
O13 Na2 O14 120.05(13) . 2_655 ?
O13 Na2 O14 59.95(13) 2_655 2_655 ?
O14 Na2 O14 180.0(2) . 2_655 ?
C6 O1 Ta1 164.5(3) . . ?
C13 O2 Ta2 163.9(3) . . ?
C13 O2 Ta1 86.1(3) . . ?
Ta2 O2 Ta1 89.40(12) . . ?
C20 O3 Ta1 120.1(3) . . ?
C40 O4 Ta2 130.8(3) . . ?
C47 O5 Ta2 129.6(3) . . ?
C54 O6 Ta2 135.1(3) . . ?
C77 O7 C74 109.9(6) . . ?
C77 O7 Na1 124.9(5) . . ?
C74 O7 Na1 125.1(4) . . ?
C79 O8 C78 110.0(5) . . ?
C79 O8 Na1 113.1(3) . . ?
C78 O8 Na1 116.1(4) . . ?
C81 O9 C80 110.8(5) . . ?
C81 O9 Na1 118.0(4) . . ?
C80 O9 Na1 114.6(3) . . ?
C82 O10 C83 111.7(5) . . ?
C82 O10 Na1 114.0(4) . . ?
C83 O10 Na1 119.9(4) . . ?
C92 O12 C93 111.9(5) . . ?
C92 O12 Na2 117.5(4) . . ?
C93 O12 Na2 115.5(4) . . ?
C94 O13 C95 112.1(5) . . ?
C94 O13 Na2 112.9(4) . . ?
C95 O13 Na2 116.0(4) . . ?
C97 O14 C96 111.7(6) . . ?
C97 O14 Na2 114.1(4) . . ?
C96 O14 Na2 114.3(4) . . ?
O1 Ta1 N1 108.39(17) . . ?
O1 Ta1 O3 94.61(14) . . ?
N1 Ta1 O3 95.39(16) . . ?
O1 Ta1 C1 111.41(17) . . ?
N1 Ta1 C1 39.18(18) . . ?
O3 Ta1 C1 132.07(17) . . ?
O1 Ta1 O2 87.95(14) . . ?
N1 Ta1 O2 122.71(15) . . ?
O3 Ta1 O2 138.84(14) . . ?
C1 Ta1 O2 83.55(16) . . ?
O1 Ta1 C19 138.96(17) . . ?
N1 Ta1 C19 112.19(18) . . ?
O3 Ta1 C19 75.98(16) . . ?
C1 Ta1 C19 103.80(18) . . ?
O2 Ta1 C19 75.48(15) . . ?
O1 Ta1 C13 82.34(16) . . ?
N1 Ta1 C13 155.61(17) . . ?
O3 Ta1 C13 105.73(15) . . ?
C1 Ta1 C13 116.77(18) . . ?
O2 Ta1 C13 33.89(13) . . ?
C19 Ta1 C13 62.94(17) . . ?
O1 Ta1 C18 103.98(15) . . ?
N1 Ta1 C18 147.59(17) . . ?
O3 Ta1 C18 80.54(15) . . ?
C1 Ta1 C18 126.94(18) . . ?
O2 Ta1 C18 59.15(14) . . ?
C19 Ta1 C18 35.52(16) . . ?
C13 Ta1 C18 32.12(14) . . ?
O1 Ta1 Ta2 106.40(10) . . ?
N1 Ta1 Ta2 78.64(12) . . ?
O3 Ta1 Ta2 158.99(10) . . ?
C1 Ta1 Ta2 39.50(14) . . ?
O2 Ta1 Ta2 44.23(8) . . ?
C19 Ta1 Ta2 87.55(13) . . ?
C13 Ta1 Ta2 77.29(11) . . ?
C18 Ta1 Ta2 93.68(11) . . ?
C1 Ta2 O5 101.10(16) . . ?
C1 Ta2 O6 108.48(17) . . ?
O5 Ta2 O6 85.61(13) . . ?
C1 Ta2 O4 110.78(17) . . ?
O5 Ta2 O4 84.03(13) . . ?
O6 Ta2 O4 140.61(14) . . ?
C1 Ta2 O2 90.36(16) . . ?
O5 Ta2 O2 168.09(13) . . ?
O6 Ta2 O2 93.88(13) . . ?
O4 Ta2 O2 88.91(13) . . ?
C1 Ta2 Ta1 44.20(13) . . ?
O5 Ta2 Ta1 145.27(10) . . ?
O6 Ta2 Ta1 102.62(10) . . ?
O4 Ta2 Ta1 107.41(10) . . ?
O2 Ta2 Ta1 46.37(9) . . ?
C98 O15 C101 111.1(17) . . ?
O15 C98 C99 104.5(18) . . ?
C100 C99 C98 102.1(19) . . ?
C99 C100 C101 114(2) . . ?
O15 C101 C100 103.4(18) . . ?
C102 O16 C105 106(2) . . ?
O16 C102 C103 104(2) . . ?
C104 C103 C102 104(2) . . ?
C103 C104 C105 110(2) . . ?
C104 C105 O16 101(2) . . ?
C87 O11 C88 79.5(12) . . ?
C91 O11 C88 103.4(15) . . ?
C87 O11 C84 108.2(8) . . ?
C91 O11 C84 90.5(13) . . ?
C88 O11 C84 68.6(12) . . ?
C87 O11 Na2 127.5(6) . . ?
C91 O11 Na2 128.7(11) . . ?
C88 O11 Na2 123.1(10) . . ?
C84 O11 Na2 123.9(6) . . ?
O11 C84 C85 100.7(11) . . ?
C86 C85 C84 107.8(14) . . ?
C85 C86 C87 104.9(12) . . ?
O11 C87 C86 107.8(9) . . ?
O11 C88 C89 95.5(15) . . ?
C90 C89 C88 104.7(18) . . ?
C89 C90 C91 107(2) . . ?
O11 C91 C90 100.4(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 N1 1.369(6) . ?
C1 Ta2 1.903(5) . ?
C1 Ta1 2.085(4) . ?
C2 N1 1.483(7) . ?
C2 C4 1.513(8) . ?
C2 C5 1.521(8) . ?
C2 C3 1.532(8) . ?
C6 O1 1.355(6) . ?
C6 C7 1.401(8) . ?
C6 C11 1.413(8) . ?
C7 C8 1.397(8) . ?
C7 C26 1.543(9) . ?
C8 C9 1.400(10) . ?
C9 C10 1.375(9) . ?
C9 C30 1.505(8) . ?
C10 C11 1.404(7) . ?
C11 C12 1.533(8) . ?
C12 C14 1.500(7) . ?
C13 O2 1.386(5) . ?
C13 C14 1.399(7) . ?
C13 C18 1.404(6) . ?
C13 Ta1 2.480(5) . ?
C14 C15 1.390(7) . ?
C15 C16 1.399(7) . ?
C16 C17 1.393(7) . ?
C16 C31 1.531(7) . ?
C17 C18 1.407(7) . ?
C18 C19 1.506(7) . ?
C18 Ta1 2.582(5) . ?
C19 C21 1.490(6) . ?
C19 Ta1 2.232(5) . ?
C20 O3 1.370(6) . ?
C20 C25 1.403(7) . ?
C20 C21 1.405(7) . ?
C21 C22 1.396(7) . ?
C22 C23 1.396(7) . ?
C23 C24 1.381(8) . ?
C23 C39 1.506(7) . ?
C24 C25 1.422(7) . ?
C25 C35 1.532(8) . ?
C26 C29 1.531(8) . ?
C26 C27 1.532(9) . ?
C26 C28 1.544(9) . ?
C31 C32 1.509(9) . ?
C31 C33 1.537(8) . ?
C31 C34 1.545(9) . ?
C35 C36 1.527(9) . ?
C35 C37 1.535(9) . ?
C35 C38 1.541(7) . ?
C40 O4 1.365(5) . ?
C40 C41 1.409(7) . ?
C40 C45 1.418(7) . ?
C41 C42 1.409(7) . ?
C41 C60 1.533(7) . ?
C42 C43 1.387(8) . ?
C43 C44 1.377(8) . ?
C43 C64 1.513(7) . ?
C44 C45 1.391(7) . ?
C45 C46 1.520(7) . ?
C46 C48 1.506(7) . ?
C47 O5 1.339(5) . ?
C47 C48 1.392(6) . ?
C47 C52 1.394(6) . ?
C48 C49 1.381(7) . ?
C49 C50 1.409(7) . ?
C50 C51 1.394(7) . ?
C50 C65 1.536(7) . ?
C51 C52 1.396(7) . ?
C52 C53 1.520(6) . ?
C53 C55 1.510(7) . ?
C54 O6 1.359(6) . ?
C54 C55 1.404(7) . ?
C54 C59 1.425(7) . ?
C55 C56 1.393(7) . ?
C56 C57 1.394(7) . ?
C57 C58 1.386(8) . ?
C57 C73 1.510(8) . ?
C58 C59 1.403(7) . ?
C59 C69 1.540(7) . ?
C60 C61 1.532(9) . ?
C60 C62 1.534(8) . ?
C60 C63 1.540(8) . ?
C65 C66 1.518(10) . ?
C65 C67 1.525(8) . ?
C65 C68 1.531(9) . ?
C69 C70 1.535(7) . ?
C69 C71 1.535(7) . ?
C69 C72 1.553(7) . ?
C74 O7 1.417(9) . ?
C74 C75 1.504(11) . ?
C75 C76 1.512(12) . ?
C76 C77 1.486(11) . ?
C77 O7 1.408(9) . ?
C78 O8 1.430(7) . ?
C78 C83 1.496(10) 2_656 ?
C79 O8 1.407(7) . ?
C79 C80 1.493(9) . ?
C80 O9 1.422(7) . ?
C81 O9 1.415(8) . ?
C81 C82 1.486(10) . ?
C82 O10 1.418(8) . ?
C83 O10 1.419(8) . ?
C83 C78 1.496(10) 2_656 ?
C92 O12 1.417(9) . ?
C92 C97 1.503(11) 2_655 ?
C93 O12 1.422(8) . ?
C93 C94 1.471(10) . ?
C94 O13 1.416(8) . ?
C95 O13 1.426(9) . ?
C95 C96 1.482(10) . ?
C96 O14 1.427(8) . ?
C97 O14 1.409(8) . ?
C97 C92 1.503(11) 2_655 ?
N1 Ta1 1.991(4) . ?
Na1 O7 2.329(5) 2_656 ?
Na1 O7 2.329(5) . ?
Na1 O9 2.670(4) 2_656 ?
Na1 O9 2.670(4) . ?
Na1 O10 2.778(4) 2_656 ?
Na1 O10 2.778(4) . ?
Na1 O8 2.785(4) . ?
Na1 O8 2.785(4) 2_656 ?
Na2 O11 2.288(5) . ?
Na2 O11 2.288(5) 2_655 ?
Na2 O12 2.708(4) . ?
Na2 O12 2.708(4) 2_655 ?
Na2 O13 2.768(4) . ?
Na2 O13 2.768(4) 2_655 ?
Na2 O14 2.817(5) . ?
Na2 O14 2.817(5) 2_655 ?
O1 Ta1 1.959(3) . ?
O2 Ta2 2.074(3) . ?
O2 Ta1 2.152(3) . ?
O3 Ta1 2.037(3) . ?
O4 Ta2 2.033(3) . ?
O5 Ta2 1.930(3) . ?
O6 Ta2 2.003(3) . ?
Ta1 Ta2 2.9732(3) . ?
O15 C98 1.39(2) . ?
O15 C101 1.42(2) . ?
C98 C99 1.57(2) . ?
C99 C100 1.35(2) . ?
C100 C101 1.45(2) . ?
O16 C102 1.41(2) . ?
O16 C105 1.46(2) . ?
C102 C103 1.58(3) . ?
C103 C104 1.33(3) . ?
C104 C105 1.44(3) . ?
O11 C87 1.370(11) . ?
O11 C91 1.47(3) . ?
O11 C88 1.48(3) . ?
O11 C84 1.492(15) . ?
C84 C85 1.61(2) . ?
C85 C86 1.43(3) . ?
C86 C87 1.545(16) . ?
C88 C89 1.60(2) . ?
C89 C90 1.40(3) . ?
C90 C91 1.57(2) . ?
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 C6 C7 C8 -177.3(5) . . . . ?
C11 C6 C7 C8 -2.0(8) . . . . ?
O1 C6 C7 C26 0.0(8) . . . . ?
C11 C6 C7 C26 175.3(5) . . . . ?
C6 C7 C8 C9 -0.1(9) . . . . ?
C26 C7 C8 C9 -177.4(5) . . . . ?
C7 C8 C9 C10 1.3(9) . . . . ?
C7 C8 C9 C30 178.9(6) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
C30 C9 C10 C11 -178.0(6) . . . . ?
C9 C10 C11 C6 -1.6(8) . . . . ?
C9 C10 C11 C12 175.4(5) . . . . ?
O1 C6 C11 C10 178.2(4) . . . . ?
C7 C6 C11 C10 2.8(8) . . . . ?
O1 C6 C11 C12 1.3(7) . . . . ?
C7 C6 C11 C12 -174.1(5) . . . . ?
C10 C11 C12 C14 122.9(5) . . . . ?
C6 C11 C12 C14 -60.1(6) . . . . ?
O2 C13 C14 C15 174.5(5) . . . . ?
C18 C13 C14 C15 9.3(8) . . . . ?
Ta1 C13 C14 C15 104.2(5) . . . . ?
O2 C13 C14 C12 6.8(7) . . . . ?
C18 C13 C14 C12 -158.4(5) . . . . ?
Ta1 C13 C14 C12 -63.5(6) . . . . ?
C11 C12 C14 C15 -63.9(7) . . . . ?
C11 C12 C14 C13 103.2(6) . . . . ?
C13 C14 C15 C16 -4.4(8) . . . . ?
C12 C14 C15 C16 163.0(5) . . . . ?
C14 C15 C16 C17 -1.4(8) . . . . ?
C14 C15 C16 C31 -177.6(5) . . . . ?
C15 C16 C17 C18 2.6(8) . . . . ?
C31 C16 C17 C18 178.6(5) . . . . ?
O2 C13 C18 C17 -173.8(4) . . . . ?
C14 C13 C18 C17 -8.2(8) . . . . ?
Ta1 C13 C18 C17 -126.2(4) . . . . ?
O2 C13 C18 C19 -9.1(6) . . . . ?
C14 C13 C18 C19 156.6(5) . . . . ?
Ta1 C13 C18 C19 38.6(4) . . . . ?
O2 C13 C18 Ta1 -47.7(3) . . . . ?
C14 C13 C18 Ta1 118.0(5) . . . . ?
C16 C17 C18 C13 2.0(8) . . . . ?
C16 C17 C18 C19 -161.3(5) . . . . ?
C16 C17 C18 Ta1 -83.9(6) . . . . ?
C13 C18 C19 C21 -151.5(4) . . . . ?
C17 C18 C19 C21 11.9(7) . . . . ?
Ta1 C18 C19 C21 -108.6(4) . . . . ?
C13 C18 C19 Ta1 -42.9(4) . . . . ?
C17 C18 C19 Ta1 120.5(5) . . . . ?
O3 C20 C21 C22 -172.6(4) . . . . ?
C25 C20 C21 C22 11.1(8) . . . . ?
O3 C20 C21 C19 9.4(7) . . . . ?
C25 C20 C21 C19 -166.9(5) . . . . ?
C18 C19 C21 C22 -105.6(6) . . . . ?
Ta1 C19 C21 C22 162.0(4) . . . . ?
C18 C19 C21 C20 72.1(6) . . . . ?
Ta1 C19 C21 C20 -20.2(5) . . . . ?
C20 C21 C22 C23 -3.6(8) . . . . ?
C19 C21 C22 C23 174.1(5) . . . . ?
C21 C22 C23 C24 -4.5(8) . . . . ?
C21 C22 C23 C39 175.7(5) . . . . ?
C22 C23 C24 C25 5.7(8) . . . . ?
C39 C23 C24 C25 -174.5(5) . . . . ?
O3 C20 C25 C24 174.2(5) . . . . ?
C21 C20 C25 C24 -9.7(7) . . . . ?
O3 C20 C25 C35 -7.7(8) . . . . ?
C21 C20 C25 C35 168.4(5) . . . . ?
C23 C24 C25 C20 1.4(8) . . . . ?
C23 C24 C25 C35 -176.7(5) . . . . ?
C8 C7 C26 C29 -120.1(6) . . . . ?
C6 C7 C26 C29 62.7(7) . . . . ?
C8 C7 C26 C27 117.7(6) . . . . ?
C6 C7 C26 C27 -59.5(7) . . . . ?
C8 C7 C26 C28 -1.7(8) . . . . ?
C6 C7 C26 C28 -178.9(5) . . . . ?
C17 C16 C31 C32 125.6(6) . . . . ?
C15 C16 C31 C32 -58.4(7) . . . . ?
C17 C16 C31 C33 3.5(8) . . . . ?
C15 C16 C31 C33 179.6(6) . . . . ?
C17 C16 C31 C34 -115.0(6) . . . . ?
C15 C16 C31 C34 61.0(7) . . . . ?
C20 C25 C35 C36 65.5(7) . . . . ?
C24 C25 C35 C36 -116.5(6) . . . . ?
C20 C25 C35 C37 -55.7(7) . . . . ?
C24 C25 C35 C37 122.3(6) . . . . ?
C20 C25 C35 C38 -174.0(5) . . . . ?
C24 C25 C35 C38 4.0(8) . . . . ?
O4 C40 C41 C42 -177.7(4) . . . . ?
C45 C40 C41 C42 -0.1(7) . . . . ?
O4 C40 C41 C60 1.9(7) . . . . ?
C45 C40 C41 C60 179.6(5) . . . . ?
C40 C41 C42 C43 -0.6(8) . . . . ?
C60 C41 C42 C43 179.7(5) . . . . ?
C41 C42 C43 C44 1.0(8) . . . . ?
C41 C42 C43 C64 -176.5(5) . . . . ?
C42 C43 C44 C45 -0.8(8) . . . . ?
C64 C43 C44 C45 176.7(5) . . . . ?
C43 C44 C45 C40 0.2(8) . . . . ?
C43 C44 C45 C46 178.7(5) . . . . ?
O4 C40 C45 C44 177.9(4) . . . . ?
C41 C40 C45 C44 0.2(7) . . . . ?
O4 C40 C45 C46 -0.5(7) . . . . ?
C41 C40 C45 C46 -178.1(4) . . . . ?
C44 C45 C46 C48 81.1(6) . . . . ?
C40 C45 C46 C48 -100.5(6) . . . . ?
O5 C47 C48 C49 175.2(4) . . . . ?
C52 C47 C48 C49 -9.2(7) . . . . ?
O5 C47 C48 C46 -12.3(7) . . . . ?
C52 C47 C48 C46 163.3(4) . . . . ?
C45 C46 C48 C49 -125.6(5) . . . . ?
C45 C46 C48 C47 62.3(6) . . . . ?
C47 C48 C49 C50 2.5(8) . . . . ?
C46 C48 C49 C50 -169.7(5) . . . . ?
C48 C49 C50 C51 3.4(8) . . . . ?
C48 C49 C50 C65 -178.3(5) . . . . ?
C49 C50 C51 C52 -2.9(8) . . . . ?
C65 C50 C51 C52 178.9(5) . . . . ?
O5 C47 C52 C51 -174.7(4) . . . . ?
C48 C47 C52 C51 9.7(7) . . . . ?
O5 C47 C52 C53 17.1(6) . . . . ?
C48 C47 C52 C53 -158.6(4) . . . . ?
C50 C51 C52 C47 -3.4(7) . . . . ?
C50 C51 C52 C53 164.3(5) . . . . ?
C47 C52 C53 C55 -61.0(6) . . . . ?
C51 C52 C53 C55 131.3(5) . . . . ?
O6 C54 C55 C56 177.5(4) . . . . ?
C59 C54 C55 C56 -5.1(7) . . . . ?
O6 C54 C55 C53 -11.5(7) . . . . ?
C59 C54 C55 C53 165.9(4) . . . . ?
C52 C53 C55 C56 -86.2(6) . . . . ?
C52 C53 C55 C54 102.6(6) . . . . ?
C54 C55 C56 C57 0.5(7) . . . . ?
C53 C55 C56 C57 -171.2(5) . . . . ?
C55 C56 C57 C58 3.4(8) . . . . ?
C55 C56 C57 C73 -179.7(5) . . . . ?
C56 C57 C58 C59 -2.7(8) . . . . ?
C73 C57 C58 C59 -179.6(6) . . . . ?
C57 C58 C59 C54 -1.8(8) . . . . ?
C57 C58 C59 C69 173.1(5) . . . . ?
O6 C54 C59 C58 -176.9(4) . . . . ?
C55 C54 C59 C58 5.7(7) . . . . ?
O6 C54 C59 C69 8.3(7) . . . . ?
C55 C54 C59 C69 -169.1(4) . . . . ?
C42 C41 C60 C61 108.6(5) . . . . ?
C40 C41 C60 C61 -71.0(6) . . . . ?
C42 C41 C60 C62 -9.9(8) . . . . ?
C40 C41 C60 C62 170.5(6) . . . . ?
C42 C41 C60 C63 -130.0(5) . . . . ?
C40 C41 C60 C63 50.4(7) . . . . ?
C51 C50 C65 C66 120.7(7) . . . . ?
C49 C50 C65 C66 -57.5(7) . . . . ?
C51 C50 C65 C67 -0.2(8) . . . . ?
C49 C50 C65 C67 -178.4(5) . . . . ?
C51 C50 C65 C68 -119.9(6) . . . . ?
C49 C50 C65 C68 61.9(7) . . . . ?
C58 C59 C69 C70 -108.8(5) . . . . ?
C54 C59 C69 C70 65.9(6) . . . . ?
C58 C59 C69 C71 129.3(5) . . . . ?
C54 C59 C69 C71 -56.0(6) . . . . ?
C58 C59 C69 C72 8.9(6) . . . . ?
C54 C59 C69 C72 -176.4(4) . . . . ?
O7 C74 C75 C76 -18.5(9) . . . . ?
C74 C75 C76 C77 31.6(10) . . . . ?
C75 C76 C77 O7 -34.2(10) . . . . ?
O8 C79 C80 O9 65.8(6) . . . . ?
O9 C81 C82 O10 -62.3(9) . . . . ?
O12 C93 C94 O13 -65.5(7) . . . . ?
O13 C95 C96 O14 65.2(7) . . . . ?
Ta2 C1 N1 C2 -135.2(11) . . . . ?
Ta1 C1 N1 C2 -146.1(5) . . . . ?
Ta2 C1 N1 Ta1 10.9(12) . . . . ?
C4 C2 N1 C1 -173.1(6) . . . . ?
C5 C2 N1 C1 66.0(7) . . . . ?
C3 C2 N1 C1 -52.6(7) . . . . ?
C4 C2 N1 Ta1 74.7(8) . . . . ?
C5 C2 N1 Ta1 -46.2(8) . . . . ?
C3 C2 N1 Ta1 -164.8(5) . . . . ?
C7 C6 O1 Ta1 -142.7(11) . . . . ?
C11 C6 O1 Ta1 41.8(15) . . . . ?
C14 C13 O2 Ta2 176.2(8) . . . . ?
C18 C13 O2 Ta2 -17.6(14) . . . . ?
Ta1 C13 O2 Ta2 -74.2(11) . . . . ?
C14 C13 O2 Ta1 -109.6(4) . . . . ?
C18 C13 O2 Ta1 56.6(4) . . . . ?
C25 C20 O3 Ta1 -175.5(4) . . . . ?
C21 C20 O3 Ta1 8.3(6) . . . . ?
C41 C40 O4 Ta2 -119.9(4) . . . . ?
C45 C40 O4 Ta2 62.5(6) . . . . ?
C48 C47 O5 Ta2 83.8(5) . . . . ?
C52 C47 O5 Ta2 -91.9(5) . . . . ?
C55 C54 O6 Ta2 -56.9(6) . . . . ?
C59 C54 O6 Ta2 125.8(4) . . . . ?
C76 C77 O7 C74 23.4(10) . . . . ?
C76 C77 O7 Na1 -153.2(6) . . . . ?
C75 C74 O7 C77 -2.7(10) . . . . ?
C75 C74 O7 Na1 174.0(5) . . . . ?
O9 Na1 O7 C77 -99.4(7) . . . . ?
O10 Na1 O7 C77 -159.9(7) . . . . ?
O8 Na1 O7 C77 -38.1(7) . . . . ?
O9 Na1 O7 C74 84.4(6) . . . . ?
O10 Na1 O7 C74 23.9(6) . . . . ?
O8 Na1 O7 C74 145.8(6) . . . . ?
C80 C79 O8 C78 -178.1(5) . . . . ?
C80 C79 O8 Na1 -46.4(6) . . . . ?
O7 Na1 O8 C79 -68.8(4) . . . . ?
O9 Na1 O8 C79 15.6(4) . . . . ?
O10 Na1 O8 C79 28.6(4) . . . . ?
O7 Na1 O8 C78 59.8(4) . . . . ?
O9 Na1 O8 C78 144.1(4) . . . . ?
O10 Na1 O8 C78 157.2(4) . . . . ?
C82 C81 O9 C80 -179.1(6) . . . . ?
C82 C81 O9 Na1 46.0(8) . . . . ?
C79 C80 O9 C81 171.7(6) . . . . ?
C79 C80 O9 Na1 -51.8(6) . . . . ?
O7 Na1 O9 C81 -109.0(5) . . . . ?
O10 Na1 O9 C81 -14.6(5) . . . . ?
O8 Na1 O9 C81 152.6(5) . . . . ?
O7 Na1 O9 C80 117.8(4) . . . . ?
O10 Na1 O9 C80 -147.8(4) . . . . ?
O8 Na1 O9 C80 19.3(4) . . . . ?
C81 C82 O10 C83 -170.9(6) . . . . ?
C81 C82 O10 Na1 49.2(7) . . . . ?
O7 Na1 O10 C82 66.6(5) . . . . ?
O9 Na1 O10 C82 -19.6(5) . . . . ?
O8 Na1 O10 C82 -32.9(5) . . . . ?
O7 Na1 O10 C83 -69.7(5) . . . . ?
O9 Na1 O10 C83 -156.0(5) . . . . ?
O8 Na1 O10 C83 -169.2(4) . . . . ?
C94 C93 O12 C92 -175.2(6) . . . . ?
C94 C93 O12 Na2 46.8(7) . . . . ?
O11 Na2 O12 C92 111.3(5) . . . . ?
O13 Na2 O12 C92 -150.1(5) . . . . ?
O14 Na2 O12 C92 -162.7(5) . . . . ?
O11 Na2 O12 C93 -113.1(5) . . . . ?
O13 Na2 O12 C93 -14.5(4) . . . . ?
O14 Na2 O12 C93 -27.0(5) . . . . ?
C93 C94 O13 C95 -175.5(6) . . . . ?
C93 C94 O13 Na2 51.3(6) . . . . ?
C96 C95 O13 C94 179.8(6) . . . . ?
C96 C95 O13 Na2 -48.5(7) . . . . ?
O11 Na2 O13 C94 61.7(4) . . . . ?
O12 Na2 O13 C94 -20.0(4) . . . . ?
O14 Na2 O13 C94 147.5(4) . . . . ?
O11 Na2 O13 C95 -69.6(5) . . . . ?
O12 Na2 O13 C95 -151.3(5) . . . . ?
O14 Na2 O13 C95 16.2(4) . . . . ?
C95 C96 O14 C97 178.5(6) . . . . ?
C95 C96 O14 Na2 -50.1(7) . . . . ?
O11 Na2 O14 C97 -114.4(5) . . . . ?
O12 Na2 O14 C97 161.6(5) . . . . ?
O13 Na2 O14 C97 149.0(5) . . . . ?
O11 Na2 O14 C96 115.4(5) . . . . ?
O12 Na2 O14 C96 31.4(5) . . . . ?
O13 Na2 O14 C96 18.7(4) . . . . ?
C6 O1 Ta1 N1 179.0(13) . . . . ?
C6 O1 Ta1 O3 81.8(13) . . . . ?
C6 O1 Ta1 C1 -139.3(13) . . . . ?
C6 O1 Ta1 O2 -57.1(13) . . . . ?
C6 O1 Ta1 C19 7.9(14) . . . . ?
C6 O1 Ta1 C13 -23.5(13) . . . . ?
C6 O1 Ta1 C18 0.4(13) . . . . ?
C6 O1 Ta1 Ta2 -97.8(13) . . . . ?
C1 N1 Ta1 O1 101.6(3) . . . . ?
C2 N1 Ta1 O1 -131.4(6) . . . . ?
C1 N1 Ta1 O3 -161.7(3) . . . . ?
C2 N1 Ta1 O3 -34.7(6) . . . . ?
C2 N1 Ta1 C1 127.0(7) . . . . ?
C1 N1 Ta1 O2 1.9(3) . . . . ?
C2 N1 Ta1 O2 128.9(6) . . . . ?
C1 N1 Ta1 C19 -84.7(3) . . . . ?
C2 N1 Ta1 C19 42.3(6) . . . . ?
C1 N1 Ta1 C13 -11.6(5) . . . . ?
C2 N1 Ta1 C13 115.5(6) . . . . ?
C1 N1 Ta1 C18 -80.9(4) . . . . ?
C2 N1 Ta1 C18 46.1(8) . . . . ?
C1 N1 Ta1 Ta2 -2.1(2) . . . . ?
C2 N1 Ta1 Ta2 124.9(6) . . . . ?
C20 O3 Ta1 O1 -154.6(4) . . . . ?
C20 O3 Ta1 N1 96.4(4) . . . . ?
C20 O3 Ta1 C1 80.9(4) . . . . ?
C20 O3 Ta1 O2 -62.4(4) . . . . ?
C20 O3 Ta1 C19 -15.1(4) . . . . ?
C20 O3 Ta1 C13 -71.3(4) . . . . ?
C20 O3 Ta1 C18 -51.1(4) . . . . ?
C20 O3 Ta1 Ta2 24.2(6) . . . . ?
N1 C1 Ta1 O1 -93.2(3) . . . . ?
Ta2 C1 Ta1 O1 90.1(2) . . . . ?
Ta2 C1 Ta1 N1 -176.8(4) . . . . ?
N1 C1 Ta1 O3 24.9(4) . . . . ?
Ta2 C1 Ta1 O3 -151.89(16) . . . . ?
N1 C1 Ta1 O2 -178.4(3) . . . . ?
Ta2 C1 Ta1 O2 4.83(16) . . . . ?
N1 C1 Ta1 C19 108.3(3) . . . . ?
Ta2 C1 Ta1 C19 -68.5(2) . . . . ?
N1 C1 Ta1 C13 174.7(3) . . . . ?
Ta2 C1 Ta1 C13 -2.1(3) . . . . ?
N1 C1 Ta1 C18 138.5(3) . . . . ?
Ta2 C1 Ta1 C18 -38.2(3) . . . . ?
N1 C1 Ta1 Ta2 176.8(4) . . . . ?
C13 O2 Ta1 O1 79.3(3) . . . . ?
Ta2 O2 Ta1 O1 -116.22(14) . . . . ?
C13 O2 Ta1 N1 -170.1(3) . . . . ?
Ta2 O2 Ta1 N1 -5.6(2) . . . . ?
C13 O2 Ta1 O3 -15.4(3) . . . . ?
Ta2 O2 Ta1 O3 149.12(16) . . . . ?
C13 O2 Ta1 C1 -168.9(3) . . . . ?
Ta2 O2 Ta1 C1 -4.40(15) . . . . ?
C13 O2 Ta1 C19 -62.8(3) . . . . ?
Ta2 O2 Ta1 C19 101.70(17) . . . . ?
Ta2 O2 Ta1 C13 164.5(3) . . . . ?
C13 O2 Ta1 C18 -28.4(3) . . . . ?
Ta2 O2 Ta1 C18 136.14(19) . . . . ?
C13 O2 Ta1 Ta2 -164.5(3) . . . . ?
C21 C19 Ta1 O1 98.9(4) . . . . ?
C18 C19 Ta1 O1 -12.6(4) . . . . ?
C21 C19 Ta1 N1 -72.0(4) . . . . ?
C18 C19 Ta1 N1 176.5(3) . . . . ?
C21 C19 Ta1 O3 18.2(3) . . . . ?
C18 C19 Ta1 O3 -93.3(3) . . . . ?
C21 C19 Ta1 C1 -112.4(3) . . . . ?
C18 C19 Ta1 C1 136.1(3) . . . . ?
C21 C19 Ta1 O2 168.2(4) . . . . ?
C18 C19 Ta1 O2 56.7(3) . . . . ?
C21 C19 Ta1 C13 134.3(4) . . . . ?
C18 C19 Ta1 C13 22.9(3) . . . . ?
C21 C19 Ta1 C18 111.5(4) . . . . ?
C21 C19 Ta1 Ta2 -148.7(3) . . . . ?
C18 C19 Ta1 Ta2 99.8(3) . . . . ?
O2 C13 Ta1 O1 -97.8(3) . . . . ?
C14 C13 Ta1 O1 11.2(4) . . . . ?
C18 C13 Ta1 O1 132.3(3) . . . . ?
O2 C13 Ta1 N1 20.5(5) . . . . ?
C14 C13 Ta1 N1 129.5(4) . . . . ?
C18 C13 Ta1 N1 -109.4(4) . . . . ?
O2 C13 Ta1 O3 169.6(2) . . . . ?
C14 C13 Ta1 O3 -81.4(4) . . . . ?
C18 C13 Ta1 O3 39.6(3) . . . . ?
O2 C13 Ta1 C1 12.4(3) . . . . ?
C14 C13 Ta1 C1 121.4(4) . . . . ?
C18 C13 Ta1 C1 -117.5(3) . . . . ?
C14 C13 Ta1 O2 109.0(5) . . . . ?
C18 C13 Ta1 O2 -129.9(4) . . . . ?
O2 C13 Ta1 C19 104.8(3) . . . . ?
C14 C13 Ta1 C19 -146.2(4) . . . . ?
C18 C13 Ta1 C19 -25.1(3) . . . . ?
O2 C13 Ta1 C18 129.9(4) . . . . ?
C14 C13 Ta1 C18 -121.1(5) . . . . ?
O2 C13 Ta1 Ta2 11.0(2) . . . . ?
C14 C13 Ta1 Ta2 120.0(4) . . . . ?
C18 C13 Ta1 Ta2 -118.9(3) . . . . ?
C13 C18 Ta1 O1 -49.1(3) . . . . ?
C17 C18 Ta1 O1 59.8(5) . . . . ?
C19 C18 Ta1 O1 171.5(3) . . . . ?
C13 C18 Ta1 N1 133.4(3) . . . . ?
C17 C18 Ta1 N1 -117.8(5) . . . . ?
C19 C18 Ta1 N1 -6.0(5) . . . . ?
C13 C18 Ta1 O3 -141.5(3) . . . . ?
C17 C18 Ta1 O3 -32.7(4) . . . . ?
C19 C18 Ta1 O3 79.1(3) . . . . ?
C13 C18 Ta1 C1 82.1(3) . . . . ?
C17 C18 Ta1 C1 -169.1(4) . . . . ?
C19 C18 Ta1 C1 -57.3(3) . . . . ?
C13 C18 Ta1 O2 29.9(3) . . . . ?
C17 C18 Ta1 O2 138.7(5) . . . . ?
C19 C18 Ta1 O2 -109.5(3) . . . . ?
C13 C18 Ta1 C19 139.4(4) . . . . ?
C17 C18 Ta1 C19 -111.8(6) . . . . ?
C17 C18 Ta1 C13 108.8(6) . . . . ?
C19 C18 Ta1 C13 -139.4(4) . . . . ?
C13 C18 Ta1 Ta2 58.9(3) . . . . ?
C17 C18 Ta1 Ta2 167.7(4) . . . . ?
C19 C18 Ta1 Ta2 -80.6(3) . . . . ?
N1 C1 Ta2 O5 168.2(12) . . . . ?
Ta1 C1 Ta2 O5 178.28(15) . . . . ?
N1 C1 Ta2 O6 79.2(13) . . . . ?
Ta1 C1 Ta2 O6 89.23(18) . . . . ?
N1 C1 Ta2 O4 -104.0(13) . . . . ?
Ta1 C1 Ta2 O4 -93.95(18) . . . . ?
N1 C1 Ta2 O2 -15.0(13) . . . . ?
Ta1 C1 Ta2 O2 -4.98(17) . . . . ?
N1 C1 Ta2 Ta1 -10.1(11) . . . . ?
C47 O5 Ta2 C1 -0.4(4) . . . . ?
C47 O5 Ta2 O6 107.6(4) . . . . ?
C47 O5 Ta2 O4 -110.4(4) . . . . ?
C47 O5 Ta2 O2 -164.4(6) . . . . ?
C47 O5 Ta2 Ta1 1.7(5) . . . . ?
C54 O6 Ta2 C1 112.3(4) . . . . ?
C54 O6 Ta2 O5 12.0(4) . . . . ?
C54 O6 Ta2 O4 -63.0(5) . . . . ?
C54 O6 Ta2 O2 -156.0(4) . . . . ?
C54 O6 Ta2 Ta1 157.9(4) . . . . ?
C40 O4 Ta2 C1 -105.9(4) . . . . ?
C40 O4 Ta2 O5 -6.3(4) . . . . ?
C40 O4 Ta2 O6 69.3(5) . . . . ?
C40 O4 Ta2 O2 164.1(4) . . . . ?
C40 O4 Ta2 Ta1 -152.7(4) . . . . ?
C13 O2 Ta2 C1 78.6(11) . . . . ?
Ta1 O2 Ta2 C1 4.80(16) . . . . ?
C13 O2 Ta2 O5 -117.1(11) . . . . ?
Ta1 O2 Ta2 O5 169.1(6) . . . . ?
C13 O2 Ta2 O6 -30.0(11) . . . . ?
Ta1 O2 Ta2 O6 -103.76(13) . . . . ?
C13 O2 Ta2 O4 -170.6(11) . . . . ?
Ta1 O2 Ta2 O4 115.57(14) . . . . ?
C13 O2 Ta2 Ta1 73.8(11) . . . . ?
O1 Ta1 Ta2 C1 -104.0(2) . . . . ?
N1 Ta1 Ta2 C1 2.1(2) . . . . ?
O3 Ta1 Ta2 C1 77.3(4) . . . . ?
O2 Ta1 Ta2 C1 -173.1(2) . . . . ?
C19 Ta1 Ta2 C1 115.3(2) . . . . ?
C13 Ta1 Ta2 C1 178.1(2) . . . . ?
C18 Ta1 Ta2 C1 150.3(2) . . . . ?
O1 Ta1 Ta2 O5 -106.9(2) . . . . ?
N1 Ta1 Ta2 O5 -0.9(2) . . . . ?
O3 Ta1 Ta2 O5 74.3(3) . . . . ?
C1 Ta1 Ta2 O5 -3.0(3) . . . . ?
O2 Ta1 Ta2 O5 -176.1(2) . . . . ?
C19 Ta1 Ta2 O5 112.3(2) . . . . ?
C13 Ta1 Ta2 O5 175.1(2) . . . . ?
C18 Ta1 Ta2 O5 147.3(2) . . . . ?
O1 Ta1 Ta2 O6 152.40(15) . . . . ?
N1 Ta1 Ta2 O6 -101.55(16) . . . . ?
O3 Ta1 Ta2 O6 -26.4(3) . . . . ?
C1 Ta1 Ta2 O6 -103.6(2) . . . . ?
O2 Ta1 Ta2 O6 83.25(16) . . . . ?
C19 Ta1 Ta2 O6 11.66(16) . . . . ?
C13 Ta1 Ta2 O6 74.46(15) . . . . ?
C18 Ta1 Ta2 O6 46.66(15) . . . . ?
O1 Ta1 Ta2 O4 -1.79(15) . . . . ?
N1 Ta1 Ta2 O4 104.26(16) . . . . ?
O3 Ta1 Ta2 O4 179.4(3) . . . . ?
C1 Ta1 Ta2 O4 102.2(2) . . . . ?
O2 Ta1 Ta2 O4 -70.94(17) . . . . ?
C19 Ta1 Ta2 O4 -142.53(16) . . . . ?
C13 Ta1 Ta2 O4 -79.73(15) . . . . ?
C18 Ta1 Ta2 O4 -107.53(15) . . . . ?
O1 Ta1 Ta2 O2 69.16(17) . . . . ?
N1 Ta1 Ta2 O2 175.20(18) . . . . ?
O3 Ta1 Ta2 O2 -109.6(3) . . . . ?
C1 Ta1 Ta2 O2 173.1(2) . . . . ?
C19 Ta1 Ta2 O2 -71.59(18) . . . . ?
C13 Ta1 Ta2 O2 -8.79(17) . . . . ?
C18 Ta1 Ta2 O2 -36.59(17) . . . . ?
C101 O15 C98 C99 -18(3) . . . . ?
O15 C98 C99 C100 23(3) . . . . ?
C98 C99 C100 C101 -19(3) . . . . ?
C98 O15 C101 C100 7(3) . . . . ?
C99 C100 C101 O15 9(3) . . . . ?
C105 O16 C102 C103 -25(3) . . . . ?
O16 C102 C103 C104 2(4) . . . . ?
C102 C103 C104 C105 22(4) . . . . ?
C103 C104 C105 O16 -38(4) . . . . ?
C102 O16 C105 C104 38(3) . . . . ?
O12 Na2 O11 C87 18.6(8) . . . . ?
O13 Na2 O11 C87 -41.9(8) . . . . ?
O14 Na2 O11 C87 -101.6(8) . . . . ?
O12 Na2 O11 C91 -29.7(18) . . . . ?
O13 Na2 O11 C91 -90.2(18) . . . . ?
O14 Na2 O11 C91 -149.9(18) . . . . ?
O12 Na2 O11 C88 121.7(14) . . . . ?
O13 Na2 O11 C88 61.2(14) . . . . ?
O14 Na2 O11 C88 1.5(14) . . . . ?
O12 Na2 O11 C84 -153.3(8) . . . . ?
O13 Na2 O11 C84 146.3(8) . . . . ?
O14 Na2 O11 C84 86.6(8) . . . . ?
C87 O11 C84 C85 -30.8(13) . . . . ?
C91 O11 C84 C85 2.9(17) . . . . ?
C88 O11 C84 C85 -101.3(15) . . . . ?
Na2 O11 C84 C85 142.4(9) . . . . ?
O11 C84 C85 C86 16.7(17) . . . . ?
C84 C85 C86 C87 1.4(18) . . . . ?
C91 O11 C87 C86 -32.0(17) . . . . ?
C88 O11 C87 C86 96.9(13) . . . . ?
C84 O11 C87 C86 33.7(12) . . . . ?
Na2 O11 C87 C86 -139.2(8) . . . . ?
C85 C86 C87 O11 -21.5(16) . . . . ?
C87 O11 C88 C89 -82.0(14) . . . . ?
C91 O11 C88 C89 -53(2) . . . . ?
C84 O11 C88 C89 32.4(12) . . . . ?
Na2 O11 C88 C89 149.8(9) . . . . ?
O11 C88 C89 C90 42(3) . . . . ?
C88 C89 C90 C91 -17(4) . . . . ?
C87 O11 C91 C90 96(3) . . . . ?
C88 O11 C91 C90 44(3) . . . . ?
C84 O11 C91 C90 -24(2) . . . . ?
Na2 O11 C91 C90 -160.1(19) . . . . ?
C89 C90 C91 O11 -15(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 592 51 ' '
2 0.247 0.281 0.638 15 1 ' '
3 0.753 0.719 0.362 15 1 ' '
