#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316538.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_4316538
loop_
_publ_author_name
'Elliott B. Hulley'
'Jeffrey B. Bonanno'
'Peter T. Wolczanski'
'Thomas R. Cundari'
'Emil B. Lobkovsky'
_publ_section_title
;
 Pnictogen-Hydride Activation by (silox)3Ta (silox =tBu3SiO); Attempts to
 Circumvent the Constraints of Orbital Symmetry in N2 Activation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8524
_journal_page_last               8544
_journal_paper_doi               10.1021/ic101147x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C76 H172 N2 O6 Si6 Ta2'
_chemical_formula_sum            'C76 H172 N2 O6 Si6 Ta2'
_chemical_formula_weight         1740.60
_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                103.755(2)
_cell_angle_beta                 90.992(2)
_cell_angle_gamma                110.627(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7517(6)
_cell_length_b                   17.5127(9)
_cell_length_c                   23.2899(11)
_cell_measurement_reflns_used    6335
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     4698.7(4)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57689
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         3.824
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         17150
_refine_ls_number_restraints     1098
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0624P)²+15.5864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                11852
_reflns_number_total             17150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101147x_si_001_3.cif
_cod_data_source_block           eh8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316538
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.68829(3) -0.20327(2) 0.159405(14) 0.02637(11) Uani 1 1 d U . .
Ta2 Ta 0.83355(3) 0.24954(2) 0.359008(14) 0.02787(11) Uani 1 1 d U . .
Si1 Si 0.97440(19) -0.18287(15) 0.17197(10) 0.0298(5) Uani 1 1 d U . .
Si2 Si 0.55054(19) -0.28638(15) 0.26049(10) 0.0320(5) Uani 1 1 d U . .
Si3 Si 0.5983(2) -0.20823(15) 0.01267(10) 0.0319(5) Uani 1 1 d U . .
Si4 Si 0.9806(2) 0.32469(16) 0.24462(12) 0.0391(6) Uani 1 1 d U . .
Si5 Si 0.8864(2) 0.19358(15) 0.49168(10) 0.0306(5) Uani 1 1 d U . .
Si6 Si 0.5648(2) 0.2663(2) 0.35327(14) 0.0532(8) Uani 1 1 d U . .
O1 O 0.8399(4) -0.1900(3) 0.1635(2) 0.0304(12) Uani 1 1 d U . .
O2 O 0.6558(5) -0.2165(4) 0.2380(3) 0.0355(13) Uani 1 1 d U . .
O3 O 0.6503(5) -0.2035(3) 0.0799(2) 0.0305(12) Uani 1 1 d U . .
O4 O 0.8971(5) 0.2956(4) 0.2952(2) 0.0358(13) Uani 1 1 d U . .
O5 O 0.8453(4) 0.2179(3) 0.4330(2) 0.0283(12) Uani 1 1 d U . .
O6 O 0.6917(5) 0.2586(4) 0.3536(3) 0.0443(15) Uani 1 1 d U A .
N1 N 0.7600(6) 0.1057(5) 0.3255(3) 0.0412(17) Uani 1 1 d U . .
H1A H 0.7568 0.0810 0.3569 0.049 Uiso 1 1 calc R . .
N2 N 0.8707(6) 0.1491(4) 0.3182(3) 0.0387(17) Uani 1 1 d U . .
H2D H 0.9283 0.1382 0.3032 0.046 Uiso 1 1 calc R . .
C1 C 0.9671(7) -0.2952(5) 0.1637(4) 0.0388(19) Uani 1 1 d DU . .
C2 C 0.8774(8) -0.3582(6) 0.1135(4) 0.048(2) Uani 1 1 d DU . .
H2A H 0.8760 -0.4154 0.1103 0.072 Uiso 1 1 calc R . .
H2B H 0.8954 -0.3434 0.0759 0.072 Uiso 1 1 calc R . .
H2C H 0.8033 -0.3561 0.1221 0.072 Uiso 1 1 calc R . .
C3 C 1.0807(7) -0.3059(6) 0.1521(5) 0.054(3) Uani 1 1 d DU . .
H3A H 1.0718 -0.3649 0.1482 0.081 Uiso 1 1 calc R . .
H3B H 1.1379 -0.2692 0.1855 0.081 Uiso 1 1 calc R . .
H3C H 1.1045 -0.2904 0.1153 0.081 Uiso 1 1 calc R . .
C4 C 0.9317(8) -0.3215(6) 0.2212(4) 0.049(2) Uani 1 1 d DU . .
H4A H 0.9280 -0.3794 0.2171 0.074 Uiso 1 1 calc R . .
H4B H 0.8575 -0.3186 0.2282 0.074 Uiso 1 1 calc R . .
H4C H 0.9871 -0.2832 0.2548 0.074 Uiso 1 1 calc R . .
C5 C 1.0462(8) -0.1380(6) 0.1104(4) 0.042(2) Uani 1 1 d U . .
C6 C 1.0094(9) -0.2057(7) 0.0500(4) 0.056(3) Uani 1 1 d U . .
H6A H 1.0477 -0.1814 0.0188 0.084 Uiso 1 1 calc R . .
H6B H 0.9276 -0.2246 0.0404 0.084 Uiso 1 1 calc R . .
H6C H 1.0296 -0.2539 0.0526 0.084 Uiso 1 1 calc R . .
C7 C 1.1758(8) -0.1056(7) 0.1212(5) 0.054(3) Uani 1 1 d U . .
H7A H 1.2083 -0.0825 0.0883 0.081 Uiso 1 1 calc R . .
H7B H 1.1995 -0.1525 0.1234 0.081 Uiso 1 1 calc R . .
H7C H 1.2021 -0.0614 0.1587 0.081 Uiso 1 1 calc R . .
C8 C 1.0119(8) -0.0637(6) 0.1031(4) 0.048(2) Uani 1 1 d U . .
H8A H 1.0508 -0.0406 0.0716 0.072 Uiso 1 1 calc R . .
H8B H 1.0331 -0.0194 0.1406 0.072 Uiso 1 1 calc R . .
H8C H 0.9302 -0.0843 0.0925 0.072 Uiso 1 1 calc R . .
C9 C 1.0368(7) -0.1076(5) 0.2488(4) 0.0346(18) Uani 1 1 d U . .
C10 C 1.1492(8) -0.1119(7) 0.2704(4) 0.050(2) Uani 1 1 d U . .
H10A H 1.1779 -0.0725 0.3098 0.076 Uiso 1 1 calc R . .
H10B H 1.2043 -0.0964 0.2423 0.076 Uiso 1 1 calc R . .
H10C H 1.1368 -0.1695 0.2729 0.076 Uiso 1 1 calc R . .
C11 C 1.0606(8) -0.0146(6) 0.2490(4) 0.046(2) Uani 1 1 d U . .
H11A H 1.0922 0.0220 0.2890 0.069 Uiso 1 1 calc R . .
H11B H 0.9902 -0.0086 0.2376 0.069 Uiso 1 1 calc R . .
H11C H 1.1146 0.0018 0.2206 0.069 Uiso 1 1 calc R . .
C12 C 0.9539(7) -0.1272(6) 0.2954(4) 0.039(2) Uani 1 1 d U . .
H12A H 0.9877 -0.0878 0.3342 0.058 Uiso 1 1 calc R . .
H12B H 0.9376 -0.1853 0.2979 0.058 Uiso 1 1 calc R . .
H12C H 0.8838 -0.1211 0.2836 0.058 Uiso 1 1 calc R . .
C13 C 0.5973(9) -0.3105(7) 0.3298(4) 0.052(2) Uani 1 1 d U . .
C14 C 0.5129(9) -0.3974(7) 0.3370(5) 0.068(3) Uani 1 1 d U . .
H14A H 0.5385 -0.4087 0.3729 0.102 Uiso 1 1 calc R . .
H14B H 0.5100 -0.4427 0.3022 0.102 Uiso 1 1 calc R . .
H14C H 0.4375 -0.3950 0.3404 0.102 Uiso 1 1 calc R . .
C15 C 0.7124(8) -0.3182(7) 0.3269(5) 0.057(3) Uani 1 1 d U . .
H15A H 0.7337 -0.3306 0.3633 0.086 Uiso 1 1 calc R . .
H15B H 0.7685 -0.2649 0.3232 0.086 Uiso 1 1 calc R . .
H15C H 0.7092 -0.3640 0.2924 0.086 Uiso 1 1 calc R . .
C16 C 0.6062(11) -0.2421(8) 0.3867(4) 0.076(3) Uani 1 1 d U . .
H16A H 0.6306 -0.2574 0.4210 0.114 Uiso 1 1 calc R . .
H16B H 0.5324 -0.2372 0.3915 0.114 Uiso 1 1 calc R . .
H16C H 0.6613 -0.1879 0.3838 0.114 Uiso 1 1 calc R . .
C17 C 0.4332(8) -0.2422(7) 0.2744(4) 0.050(2) Uani 1 1 d U . .
C18 C 0.4804(9) -0.1511(6) 0.3169(4) 0.055(3) Uani 1 1 d U . .
H18A H 0.4193 -0.1294 0.3235 0.082 Uiso 1 1 calc R . .
H18B H 0.5394 -0.1140 0.2989 0.082 Uiso 1 1 calc R . .
H18C H 0.5121 -0.1528 0.3550 0.082 Uiso 1 1 calc R . .
C19 C 0.3342(8) -0.2995(7) 0.3015(5) 0.065(3) Uani 1 1 d U . .
H19A H 0.2760 -0.2748 0.3080 0.098 Uiso 1 1 calc R . .
H19B H 0.3627 -0.3037 0.3396 0.098 Uiso 1 1 calc R . .
H19C H 0.3019 -0.3560 0.2741 0.098 Uiso 1 1 calc R . .
C20 C 0.3818(8) -0.2360(7) 0.2165(5) 0.060(3) Uani 1 1 d U . .
H20A H 0.3224 -0.2129 0.2252 0.091 Uiso 1 1 calc R . .
H20B H 0.3496 -0.2923 0.1889 0.091 Uiso 1 1 calc R . .
H20C H 0.4405 -0.1987 0.1985 0.091 Uiso 1 1 calc R . .
C21 C 0.5197(8) -0.3755(6) 0.1901(4) 0.045(2) Uani 1 1 d U . .
C22 C 0.3987(8) -0.4402(6) 0.1761(5) 0.058(3) Uani 1 1 d U . .
H22A H 0.3927 -0.4833 0.1392 0.087 Uiso 1 1 calc R . .
H22B H 0.3469 -0.4115 0.1712 0.087 Uiso 1 1 calc R . .
H22C H 0.3793 -0.4671 0.2088 0.087 Uiso 1 1 calc R . .
C23 C 0.5992(8) -0.4235(6) 0.1880(4) 0.048(2) Uani 1 1 d U . .
H23A H 0.5792 -0.4690 0.1511 0.072 Uiso 1 1 calc R . .
H23B H 0.5925 -0.4477 0.2222 0.072 Uiso 1 1 calc R . .
H23C H 0.6769 -0.3847 0.1892 0.072 Uiso 1 1 calc R . .
C24 C 0.5477(7) -0.3276(6) 0.1408(4) 0.042(2) Uani 1 1 d U . .
H24A H 0.4786 -0.3193 0.1284 0.051 Uiso 1 1 calc R . .
H24B H 0.5635 -0.3654 0.1060 0.051 Uiso 1 1 calc R . .
C25 C 0.4615(9) -0.1859(7) 0.0197(5) 0.051(2) Uani 1 1 d U . .
C26 C 0.4823(9) -0.0932(7) 0.0484(5) 0.060(3) Uani 1 1 d U . .
H26A H 0.4099 -0.0854 0.0511 0.090 Uiso 1 1 calc R . .
H26B H 0.5280 -0.0582 0.0241 0.090 Uiso 1 1 calc R . .
H26C H 0.5223 -0.0764 0.0883 0.090 Uiso 1 1 calc R . .
C27 C 0.3884(8) -0.2357(7) 0.0608(4) 0.056(3) Uani 1 1 d U . .
H27A H 0.3185 -0.2243 0.0640 0.083 Uiso 1 1 calc R . .
H27B H 0.4301 -0.2179 0.1004 0.083 Uiso 1 1 calc R . .
H27C H 0.3703 -0.2963 0.0440 0.083 Uiso 1 1 calc R . .
C28 C 0.3889(9) -0.2141(8) -0.0399(5) 0.064(3) Uani 1 1 d U . .
H28A H 0.3198 -0.2021 -0.0339 0.096 Uiso 1 1 calc R . .
H28B H 0.3692 -0.2750 -0.0566 0.096 Uiso 1 1 calc R . .
H28C H 0.4311 -0.1835 -0.0674 0.096 Uiso 1 1 calc R . .
C29 C 0.5764(8) -0.3186(6) -0.0355(4) 0.043(2) Uani 1 1 d U . .
C30 C 0.4682(8) -0.3867(6) -0.0245(4) 0.051(2) Uani 1 1 d U . .
H30A H 0.4609 -0.4422 -0.0498 0.076 Uiso 1 1 calc R . .
H30B H 0.4025 -0.3736 -0.0342 0.076 Uiso 1 1 calc R . .
H30C H 0.4727 -0.3876 0.0173 0.076 Uiso 1 1 calc R . .
C31 C 0.5651(10) -0.3254(7) -0.1029(4) 0.058(3) Uani 1 1 d U . .
H31A H 0.5543 -0.3831 -0.1253 0.087 Uiso 1 1 calc R . .
H31B H 0.6337 -0.2856 -0.1130 0.087 Uiso 1 1 calc R . .
H31C H 0.5000 -0.3119 -0.1133 0.087 Uiso 1 1 calc R . .
C32 C 0.6727(9) -0.3465(6) -0.0212(4) 0.053(3) Uani 1 1 d U . .
H32A H 0.6589 -0.4033 -0.0464 0.080 Uiso 1 1 calc R . .
H32B H 0.6768 -0.3471 0.0207 0.080 Uiso 1 1 calc R . .
H32C H 0.7441 -0.3069 -0.0289 0.080 Uiso 1 1 calc R . .
C33 C 0.7086(8) -0.1228(6) -0.0158(4) 0.042(2) Uani 1 1 d U . .
C34 C 0.6614(9) -0.1042(7) -0.0699(4) 0.056(3) Uani 1 1 d U . .
H34A H 0.7214 -0.0605 -0.0826 0.084 Uiso 1 1 calc R . .
H34B H 0.5998 -0.0843 -0.0591 0.084 Uiso 1 1 calc R . .
H34C H 0.6331 -0.1559 -0.1025 0.084 Uiso 1 1 calc R . .
C35 C 0.8089(9) -0.1476(7) -0.0338(4) 0.054(3) Uani 1 1 d U . .
H35A H 0.8634 -0.1028 -0.0482 0.080 Uiso 1 1 calc R . .
H35B H 0.7828 -0.2004 -0.0654 0.080 Uiso 1 1 calc R . .
H35C H 0.8448 -0.1555 0.0007 0.080 Uiso 1 1 calc R . .
C36 C 0.7557(9) -0.0378(6) 0.0328(4) 0.052(2) Uani 1 1 d U . .
H36A H 0.8119 0.0045 0.0170 0.078 Uiso 1 1 calc R . .
H36B H 0.7910 -0.0457 0.0675 0.078 Uiso 1 1 calc R . .
H36C H 0.6939 -0.0184 0.0445 0.078 Uiso 1 1 calc R . .
C37 C 0.9450(10) 0.2304(7) 0.1756(4) 0.067(3) Uani 1 1 d DU . .
C38 C 0.8161(10) 0.1865(7) 0.1624(5) 0.083(3) Uani 1 1 d DU . .
H38A H 0.7973 0.1382 0.1274 0.124 Uiso 1 1 calc R . .
H38B H 0.7835 0.2266 0.1547 0.124 Uiso 1 1 calc R . .
H38C H 0.7852 0.1668 0.1968 0.124 Uiso 1 1 calc R . .
C39 C 0.9905(12) 0.2556(8) 0.1191(5) 0.091(4) Uani 1 1 d DU . .
H39A H 0.9692 0.2050 0.0856 0.137 Uiso 1 1 calc R . .
H39B H 1.0729 0.2826 0.1259 0.137 Uiso 1 1 calc R . .
H39C H 0.9585 0.2951 0.1098 0.137 Uiso 1 1 calc R . .
C40 C 0.9912(13) 0.1631(8) 0.1836(6) 0.100(5) Uani 1 1 d DU . .
H40A H 0.9696 0.1166 0.1473 0.150 Uiso 1 1 calc R . .
H40B H 0.9600 0.1414 0.2172 0.150 Uiso 1 1 calc R . .
H40C H 1.0736 0.1884 0.1914 0.150 Uiso 1 1 calc R . .
C41 C 1.1338(9) 0.3612(8) 0.2781(5) 0.074(3) Uani 1 1 d DU . .
C42 C 1.2164(10) 0.3635(10) 0.2306(6) 0.111(5) Uani 1 1 d DU . .
H42A H 1.2935 0.3837 0.2501 0.167 Uiso 1 1 calc R . .
H42B H 1.2108 0.4017 0.2071 0.167 Uiso 1 1 calc R . .
H42C H 1.1974 0.3065 0.2045 0.167 Uiso 1 1 calc R . .
C43 C 1.1408(10) 0.2952(10) 0.3117(7) 0.109(5) Uani 1 1 d DU . .
H43A H 1.2180 0.3128 0.3304 0.164 Uiso 1 1 calc R . .
H43B H 1.1199 0.2396 0.2834 0.164 Uiso 1 1 calc R . .
H43C H 1.0889 0.2921 0.3424 0.164 Uiso 1 1 calc R . .
C44 C 1.1744(10) 0.4471(8) 0.3250(6) 0.105(4) Uani 1 1 d DU . .
H44A H 1.2528 0.4617 0.3405 0.158 Uiso 1 1 calc R . .
H44B H 1.1269 0.4435 0.3577 0.158 Uiso 1 1 calc R . .
H44C H 1.1692 0.4907 0.3066 0.158 Uiso 1 1 calc R . .
C45 C 0.9509(10) 0.4156(6) 0.2249(4) 0.055(2) Uani 1 1 d U . .
C46 C 0.8421(11) 0.3870(8) 0.1842(5) 0.075(3) Uani 1 1 d U . .
H46A H 0.8312 0.4364 0.1764 0.113 Uiso 1 1 calc R . .
H46B H 0.7784 0.3569 0.2034 0.113 Uiso 1 1 calc R . .
H46C H 0.8465 0.3492 0.1466 0.113 Uiso 1 1 calc R . .
C47 C 1.0454(11) 0.4679(7) 0.1947(5) 0.079(3) Uani 1 1 d U . .
H47A H 1.0257 0.5132 0.1855 0.118 Uiso 1 1 calc R . .
H47B H 1.0551 0.4313 0.1578 0.118 Uiso 1 1 calc R . .
H47C H 1.1159 0.4924 0.2214 0.118 Uiso 1 1 calc R . .
C48 C 0.9369(12) 0.4744(7) 0.2833(5) 0.081(4) Uani 1 1 d U . .
H48A H 0.9205 0.5211 0.2741 0.121 Uiso 1 1 calc R . .
H48B H 1.0068 0.4971 0.3104 0.121 Uiso 1 1 calc R . .
H48C H 0.8747 0.4422 0.3023 0.121 Uiso 1 1 calc R . .
C49 C 1.0131(8) 0.1615(6) 0.4730(4) 0.041(2) Uani 1 1 d U . .
C50 C 0.9800(9) 0.0750(6) 0.4310(4) 0.053(2) Uani 1 1 d U . .
H50A H 1.0477 0.0617 0.4228 0.079 Uiso 1 1 calc R . .
H50B H 0.9421 0.0740 0.3937 0.079 Uiso 1 1 calc R . .
H50C H 0.9288 0.0331 0.4490 0.079 Uiso 1 1 calc R . .
C51 C 1.0922(8) 0.2230(7) 0.4421(5) 0.053(3) Uani 1 1 d U . .
H51A H 1.1573 0.2068 0.4325 0.080 Uiso 1 1 calc R . .
H51B H 1.1182 0.2804 0.4685 0.080 Uiso 1 1 calc R . .
H51C H 1.0520 0.2215 0.4053 0.080 Uiso 1 1 calc R . .
C52 C 1.0822(9) 0.1613(7) 0.5276(4) 0.054(3) Uani 1 1 d U . .
H52A H 1.1457 0.1447 0.5148 0.081 Uiso 1 1 calc R . .
H52B H 1.0342 0.1210 0.5479 0.081 Uiso 1 1 calc R . .
H52C H 1.1108 0.2180 0.5549 0.081 Uiso 1 1 calc R . .
C53 C 0.9242(9) 0.2916(6) 0.5587(4) 0.045(2) Uani 1 1 d U . .
C54 C 1.0383(9) 0.3597(6) 0.5573(4) 0.055(2) Uani 1 1 d U . .
H54A H 1.0530 0.4080 0.5919 0.082 Uiso 1 1 calc R . .
H54B H 1.0371 0.3782 0.5208 0.082 Uiso 1 1 calc R . .
H54C H 1.0978 0.3366 0.5581 0.082 Uiso 1 1 calc R . .
C55 C 0.9322(10) 0.2696(7) 0.6190(4) 0.060(3) Uani 1 1 d U . .
H55A H 0.9520 0.3211 0.6516 0.090 Uiso 1 1 calc R . .
H55B H 0.9903 0.2451 0.6197 0.090 Uiso 1 1 calc R . .
H55C H 0.8594 0.2288 0.6238 0.090 Uiso 1 1 calc R . .
C56 C 0.8347(10) 0.3309(7) 0.5600(4) 0.057(3) Uani 1 1 d U . .
H56A H 0.8553 0.3811 0.5937 0.086 Uiso 1 1 calc R . .
H56B H 0.7616 0.2897 0.5642 0.086 Uiso 1 1 calc R . .
H56C H 0.8295 0.3472 0.5229 0.086 Uiso 1 1 calc R . .
C57 C 0.7647(8) 0.0988(6) 0.5077(4) 0.044(2) Uani 1 1 d U . .
C58 C 0.7049(9) 0.0311(6) 0.4511(4) 0.055(3) Uani 1 1 d U . .
H58A H 0.6441 -0.0149 0.4611 0.083 Uiso 1 1 calc R . .
H58B H 0.7589 0.0089 0.4308 0.083 Uiso 1 1 calc R . .
H58C H 0.6732 0.0556 0.4248 0.083 Uiso 1 1 calc R . .
C59 C 0.8062(9) 0.0556(7) 0.5467(5) 0.063(3) Uani 1 1 d U . .
H59A H 0.7423 0.0090 0.5539 0.094 Uiso 1 1 calc R . .
H59B H 0.8429 0.0963 0.5847 0.094 Uiso 1 1 calc R . .
H59C H 0.8605 0.0334 0.5268 0.094 Uiso 1 1 calc R . .
C60 C 0.6717(9) 0.1267(8) 0.5373(5) 0.069(3) Uani 1 1 d U . .
H60A H 0.6122 0.0777 0.5448 0.104 Uiso 1 1 calc R . .
H60B H 0.6396 0.1506 0.5107 0.104 Uiso 1 1 calc R . .
H60C H 0.7043 0.1694 0.5750 0.104 Uiso 1 1 calc R . .
C61 C 0.482(2) 0.1935(16) 0.3979(10) 0.061(5) Uani 0.474(17) 1 d PDU A 1
C62 C 0.501(4) 0.1105(19) 0.3872(16) 0.083(9) Uani 0.474(17) 1 d PDU A 1
H62A H 0.4588 0.0776 0.4135 0.125 Uiso 0.474(17) 1 calc PR A 1
H62B H 0.5818 0.1223 0.3955 0.125 Uiso 0.474(17) 1 calc PR A 1
H62C H 0.4755 0.0783 0.3456 0.125 Uiso 0.474(17) 1 calc PR A 1
C63 C 0.529(2) 0.2494(19) 0.4625(10) 0.099(9) Uani 0.474(17) 1 d PDU A 1
H63A H 0.4913 0.2190 0.4911 0.148 Uiso 0.474(17) 1 calc PR A 1
H63B H 0.5154 0.3023 0.4683 0.148 Uiso 0.474(17) 1 calc PR A 1
H63C H 0.6104 0.2621 0.4685 0.148 Uiso 0.474(17) 1 calc PR A 1
C64 C 0.354(3) 0.175(4) 0.393(2) 0.103(11) Uani 0.474(17) 1 d PDU A 1
H64A H 0.3190 0.1399 0.4194 0.155 Uiso 0.474(17) 1 calc PR A 1
H64B H 0.3214 0.1443 0.3516 0.155 Uiso 0.474(17) 1 calc PR A 1
H64C H 0.3412 0.2280 0.4036 0.155 Uiso 0.474(17) 1 calc PR A 1
C61' C 0.461(2) 0.1678(15) 0.3665(12) 0.084(6) Uani 0.526(17) 1 d PDU A 2
C62' C 0.436(2) 0.0973(19) 0.3089(14) 0.147(12) Uani 0.526(17) 1 d PDU A 2
H62D H 0.3836 0.0443 0.3152 0.220 Uiso 0.526(17) 1 calc PR A 2
H62E H 0.5062 0.0904 0.2974 0.220 Uiso 0.526(17) 1 calc PR A 2
H62F H 0.4018 0.1122 0.2773 0.220 Uiso 0.526(17) 1 calc PR A 2
C63' C 0.511(3) 0.143(2) 0.4169(14) 0.115(11) Uani 0.526(17) 1 d PDU A 2
H63D H 0.4554 0.0923 0.4242 0.173 Uiso 0.526(17) 1 calc PR A 2
H63E H 0.5305 0.1896 0.4532 0.173 Uiso 0.526(17) 1 calc PR A 2
H63F H 0.5790 0.1324 0.4053 0.173 Uiso 0.526(17) 1 calc PR A 2
C64' C 0.348(3) 0.175(4) 0.3822(19) 0.101(11) Uani 0.526(17) 1 d PDU A 2
H64D H 0.2991 0.1230 0.3914 0.151 Uiso 0.526(17) 1 calc PR A 2
H64E H 0.3109 0.1838 0.3483 0.151 Uiso 0.526(17) 1 calc PR A 2
H64F H 0.3608 0.2231 0.4169 0.151 Uiso 0.526(17) 1 calc PR A 2
C65 C 0.496(2) 0.210(2) 0.2694(13) 0.112(8) Uani 0.431(17) 1 d PDU A 1
C66 C 0.583(5) 0.246(3) 0.229(3) 0.142(13) Uani 0.431(17) 1 d PDU A 1
H66A H 0.5507 0.2216 0.1871 0.213 Uiso 0.431(17) 1 calc PR A 1
H66B H 0.6504 0.2327 0.2347 0.213 Uiso 0.431(17) 1 calc PR A 1
H66C H 0.6048 0.3078 0.2383 0.213 Uiso 0.431(17) 1 calc PR A 1
C67 C 0.460(3) 0.112(2) 0.2508(13) 0.131(11) Uani 0.431(17) 1 d PDU A 1
H67A H 0.4273 0.0903 0.2091 0.196 Uiso 0.431(17) 1 calc PR A 1
H67B H 0.4034 0.0874 0.2759 0.196 Uiso 0.431(17) 1 calc PR A 1
H67C H 0.5257 0.0968 0.2558 0.196 Uiso 0.431(17) 1 calc PR A 1
C68 C 0.389(3) 0.227(3) 0.256(3) 0.126(14) Uani 0.431(17) 1 d PDU A 1
H68A H 0.3606 0.2013 0.2136 0.189 Uiso 0.431(17) 1 calc PR A 1
H68B H 0.4080 0.2886 0.2643 0.189 Uiso 0.431(17) 1 calc PR A 1
H68C H 0.3317 0.2036 0.2805 0.189 Uiso 0.431(17) 1 calc PR A 1
C65' C 0.5349(18) 0.2842(17) 0.2801(10) 0.108(6) Uani 0.569(17) 1 d PDU A 2
C66' C 0.599(2) 0.3751(17) 0.2781(12) 0.148(10) Uani 0.569(17) 1 d PDU A 2
H66D H 0.5814 0.3821 0.2390 0.222 Uiso 0.569(17) 1 calc PR A 2
H66E H 0.6806 0.3881 0.2849 0.222 Uiso 0.569(17) 1 calc PR A 2
H66F H 0.5777 0.4137 0.3090 0.222 Uiso 0.569(17) 1 calc PR A 2
C67' C 0.570(4) 0.223(2) 0.231(2) 0.146(12) Uani 0.569(17) 1 d PDU A 2
H67D H 0.5504 0.2291 0.1916 0.219 Uiso 0.569(17) 1 calc PR A 2
H67E H 0.5291 0.1645 0.2324 0.219 Uiso 0.569(17) 1 calc PR A 2
H67F H 0.6510 0.2364 0.2372 0.219 Uiso 0.569(17) 1 calc PR A 2
C68' C 0.409(2) 0.264(2) 0.266(3) 0.145(12) Uani 0.569(17) 1 d PDU A 2
H68D H 0.3947 0.2704 0.2259 0.217 Uiso 0.569(17) 1 calc PR A 2
H68E H 0.3844 0.3028 0.2951 0.217 Uiso 0.569(17) 1 calc PR A 2
H68F H 0.3659 0.2056 0.2668 0.217 Uiso 0.569(17) 1 calc PR A 2
C69 C 0.590(2) 0.377(2) 0.3756(17) 0.094(7) Uani 0.355(16) 1 d PDU A 1
C70 C 0.678(4) 0.417(3) 0.430(2) 0.108(13) Uani 0.355(16) 1 d PDU A 1
H70A H 0.6931 0.4781 0.4433 0.163 Uiso 0.355(16) 1 calc PR A 1
H70B H 0.7481 0.4087 0.4203 0.163 Uiso 0.355(16) 1 calc PR A 1
H70C H 0.6497 0.3914 0.4627 0.163 Uiso 0.355(16) 1 calc PR A 1
C71 C 0.631(4) 0.420(3) 0.325(2) 0.146(14) Uani 0.355(16) 1 d PDU A 1
H71A H 0.6452 0.4808 0.3395 0.219 Uiso 0.355(16) 1 calc PR A 1
H71B H 0.5721 0.3953 0.2910 0.219 Uiso 0.355(16) 1 calc PR A 1
H71C H 0.6999 0.4123 0.3129 0.219 Uiso 0.355(16) 1 calc PR A 1
C72 C 0.481(4) 0.391(4) 0.393(3) 0.101(12) Uani 0.355(16) 1 d PDU A 1
H72A H 0.4972 0.4521 0.4068 0.152 Uiso 0.355(16) 1 calc PR A 1
H72B H 0.4541 0.3650 0.4258 0.152 Uiso 0.355(16) 1 calc PR A 1
H72C H 0.4234 0.3659 0.3591 0.152 Uiso 0.355(16) 1 calc PR A 1
C69' C 0.5762(14) 0.3664(12) 0.4189(9) 0.084(5) Uani 0.645(16) 1 d PDU A 2
C70' C 0.584(2) 0.350(2) 0.4803(9) 0.146(10) Uani 0.645(16) 1 d PDU A 2
H70D H 0.5900 0.4003 0.5113 0.219 Uiso 0.645(16) 1 calc PR A 2
H70E H 0.6516 0.3360 0.4856 0.219 Uiso 0.645(16) 1 calc PR A 2
H70F H 0.5171 0.3022 0.4833 0.219 Uiso 0.645(16) 1 calc PR A 2
C71' C 0.685(2) 0.4423(18) 0.4166(16) 0.155(13) Uani 0.645(16) 1 d PDU A 2
H71D H 0.6894 0.4919 0.4483 0.232 Uiso 0.645(16) 1 calc PR A 2
H71E H 0.6817 0.4548 0.3779 0.232 Uiso 0.645(16) 1 calc PR A 2
H71F H 0.7510 0.4279 0.4222 0.232 Uiso 0.645(16) 1 calc PR A 2
C72' C 0.473(2) 0.392(3) 0.4140(14) 0.106(9) Uani 0.645(16) 1 d PDU A 2
H72D H 0.4828 0.4422 0.4463 0.159 Uiso 0.645(16) 1 calc PR A 2
H72E H 0.4050 0.3454 0.4172 0.159 Uiso 0.645(16) 1 calc PR A 2
H72F H 0.4671 0.4046 0.3756 0.159 Uiso 0.645(16) 1 calc PR A 2
C73 C 0.6693(8) -0.0843(5) 0.1886(4) 0.039(2) Uani 1 1 d U . .
H73A H 0.6904 -0.0545 0.1569 0.046 Uiso 1 1 calc R . .
H73B H 0.5883 -0.0954 0.1920 0.046 Uiso 1 1 calc R . .
C74 C 0.7355(8) -0.0242(6) 0.2469(4) 0.040(2) Uani 1 1 d U . .
H74A H 0.7332 -0.0574 0.2762 0.048 Uiso 1 1 calc R . .
H74B H 0.8153 0.0017 0.2401 0.048 Uiso 1 1 calc R . .
C75 C 0.6938(7) 0.0441(6) 0.2728(4) 0.040(2) Uani 1 1 d U . .
H75A H 0.6900 0.0739 0.2421 0.048 Uiso 1 1 calc R . .
H75B H 0.6160 0.0179 0.2824 0.048 Uiso 1 1 calc R . .
C76 C 0.9382(8) 0.3768(6) 0.4143(4) 0.047(2) Uani 1 1 d U . .
H76A H 0.9215 0.4196 0.3994 0.071 Uiso 1 1 calc R . .
H76B H 1.0182 0.3854 0.4123 0.071 Uiso 1 1 calc R . .
H76C H 0.9214 0.3819 0.4556 0.071 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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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
O1 Ta1 O3 104.8(2) . . ?
O1 Ta1 O2 100.4(2) . . ?
O3 Ta1 O2 154.6(2) . . ?
O1 Ta1 C73 111.0(3) . . ?
O3 Ta1 C73 88.3(3) . . ?
O2 Ta1 C73 86.0(3) . . ?
O1 Ta1 C24 123.8(3) . . ?
O3 Ta1 C24 86.1(3) . . ?
O2 Ta1 C24 77.0(3) . . ?
C73 Ta1 C24 124.5(4) . . ?
O6 Ta2 O4 100.4(2) . . ?
O6 Ta2 O5 105.3(2) . . ?
O4 Ta2 O5 152.7(2) . . ?
O6 Ta2 N2 126.0(3) . . ?
O4 Ta2 N2 85.0(3) . . ?
O5 Ta2 N2 87.4(3) . . ?
O6 Ta2 C76 101.3(3) . . ?
O4 Ta2 C76 83.1(3) . . ?
O5 Ta2 C76 82.8(3) . . ?
N2 Ta2 C76 132.6(3) . . ?
O6 Ta2 N1 93.1(3) . . ?
O4 Ta2 N1 108.7(3) . . ?
O5 Ta2 N1 79.4(2) . . ?
N2 Ta2 N1 36.9(3) . . ?
C76 Ta2 N1 159.6(3) . . ?
O1 Si1 C5 106.7(3) . . ?
O1 Si1 C1 105.6(3) . . ?
C5 Si1 C1 111.7(4) . . ?
O1 Si1 C9 105.9(3) . . ?
C5 Si1 C9 111.7(4) . . ?
C1 Si1 C9 114.6(4) . . ?
O2 Si2 C13 111.9(4) . . ?
O2 Si2 C21 96.4(4) . . ?
C13 Si2 C21 114.4(5) . . ?
O2 Si2 C17 107.8(4) . . ?
C13 Si2 C17 111.1(4) . . ?
C21 Si2 C17 114.1(5) . . ?
O3 Si3 C29 106.1(4) . . ?
O3 Si3 C33 107.2(3) . . ?
C29 Si3 C33 111.1(4) . . ?
O3 Si3 C25 108.5(4) . . ?
C29 Si3 C25 113.4(5) . . ?
C33 Si3 C25 110.2(4) . . ?
O4 Si4 C45 107.0(4) . . ?
O4 Si4 C41 108.5(4) . . ?
C45 Si4 C41 110.8(5) . . ?
O4 Si4 C37 108.8(4) . . ?
C45 Si4 C37 110.2(4) . . ?
C41 Si4 C37 111.4(5) . . ?
O5 Si5 C49 107.3(3) . . ?
O5 Si5 C53 108.0(3) . . ?
C49 Si5 C53 112.3(4) . . ?
O5 Si5 C57 109.7(4) . . ?
C49 Si5 C57 109.4(4) . . ?
C53 Si5 C57 110.0(4) . . ?
O6 Si6 C69 106.1(9) . . ?
O6 Si6 C65' 106.4(6) . . ?
C69 Si6 C65' 79.9(13) . . ?
O6 Si6 C61 105.7(7) . . ?
C69 Si6 C61 120.7(12) . . ?
C65' Si6 C61 134.2(11) . . ?
O6 Si6 C61' 108.4(7) . . ?
C69 Si6 C61' 136.6(12) . . ?
C65' Si6 C61' 113.9(12) . . ?
C61 Si6 C61' 23.0(9) . . ?
O6 Si6 C65 103.6(8) . . ?
C69 Si6 C65 114.2(15) . . ?
C65' Si6 C65 35.4(12) . . ?
C61 Si6 C65 105.0(12) . . ?
C61' Si6 C65 82.3(12) . . ?
O6 Si6 C69' 107.1(6) . . ?
C69 Si6 C69' 32.4(11) . . ?
C65' Si6 C69' 110.2(9) . . ?
C61 Si6 C69' 90.4(9) . . ?
C61' Si6 C69' 110.6(9) . . ?
C65 Si6 C69' 140.3(11) . . ?
Si1 O1 Ta1 174.7(3) . . ?
Si2 O2 Ta1 131.5(4) . . ?
Si3 O3 Ta1 171.9(4) . . ?
Si4 O4 Ta2 163.2(4) . . ?
Si5 O5 Ta2 166.1(3) . . ?
Si6 O6 Ta2 176.4(4) . . ?
N2 N1 C75 114.7(7) . . ?
N2 N1 Ta2 60.7(4) . . ?
C75 N1 Ta2 136.8(6) . . ?
N1 N2 Ta2 82.4(4) . . ?
C2 C1 C4 106.3(7) . . ?
C2 C1 C3 108.4(7) . . ?
C4 C1 C3 107.9(7) . . ?
C2 C1 Si1 111.5(6) . . ?
C4 C1 Si1 109.3(6) . . ?
C3 C1 Si1 113.1(6) . . ?
C7 C5 C6 107.4(8) . . ?
C7 C5 C8 108.2(8) . . ?
C6 C5 C8 106.7(8) . . ?
C7 C5 Si1 113.1(6) . . ?
C6 C5 Si1 110.7(7) . . ?
C8 C5 Si1 110.6(6) . . ?
C12 C9 C10 108.5(7) . . ?
C12 C9 C11 106.0(7) . . ?
C10 C9 C11 107.0(7) . . ?
C12 C9 Si1 111.0(6) . . ?
C10 C9 Si1 112.3(6) . . ?
C11 C9 Si1 111.8(6) . . ?
C15 C13 C16 106.7(9) . . ?
C15 C13 C14 106.4(9) . . ?
C16 C13 C14 108.2(8) . . ?
C15 C13 Si2 111.8(6) . . ?
C16 C13 Si2 112.7(8) . . ?
C14 C13 Si2 110.8(7) . . ?
C20 C17 C18 107.0(9) . . ?
C20 C17 C19 106.5(8) . . ?
C18 C17 C19 109.2(8) . . ?
C20 C17 Si2 111.5(7) . . ?
C18 C17 Si2 110.5(7) . . ?
C19 C17 Si2 111.9(7) . . ?
C23 C21 C22 108.0(8) . . ?
C23 C21 C24 106.7(7) . . ?
C22 C21 C24 109.7(8) . . ?
C23 C21 Si2 112.7(7) . . ?
C22 C21 Si2 116.5(7) . . ?
C24 C21 Si2 102.7(6) . . ?
C21 C24 Ta1 119.7(6) . . ?
C26 C25 C28 109.2(9) . . ?
C26 C25 C27 105.6(8) . . ?
C28 C25 C27 106.3(9) . . ?
C26 C25 Si3 112.9(7) . . ?
C28 C25 Si3 112.5(7) . . ?
C27 C25 Si3 109.9(6) . . ?
C32 C29 C30 105.2(8) . . ?
C32 C29 C31 108.5(8) . . ?
C30 C29 C31 105.8(8) . . ?
C32 C29 Si3 111.4(6) . . ?
C30 C29 Si3 112.3(6) . . ?
C31 C29 Si3 113.1(7) . . ?
C35 C33 C34 107.2(8) . . ?
C35 C33 C36 106.9(8) . . ?
C34 C33 C36 106.4(8) . . ?
C35 C33 Si3 111.5(6) . . ?
C34 C33 Si3 113.1(7) . . ?
C36 C33 Si3 111.3(6) . . ?
C40 C37 C38 106.9(10) . . ?
C40 C37 C39 105.9(8) . . ?
C38 C37 C39 107.7(9) . . ?
C40 C37 Si4 113.4(8) . . ?
C38 C37 Si4 109.1(7) . . ?
C39 C37 Si4 113.6(8) . . ?
C42 C41 C44 109.5(10) . . ?
C42 C41 C43 107.3(9) . . ?
C44 C41 C43 105.9(10) . . ?
C42 C41 Si4 112.8(8) . . ?
C44 C41 Si4 113.6(8) . . ?
C43 C41 Si4 107.3(8) . . ?
C46 C45 C47 106.9(9) . . ?
C46 C45 C48 106.3(10) . . ?
C47 C45 C48 108.7(9) . . ?
C46 C45 Si4 113.5(7) . . ?
C47 C45 Si4 113.0(8) . . ?
C48 C45 Si4 108.2(7) . . ?
C50 C49 C51 106.4(8) . . ?
C50 C49 C52 106.6(8) . . ?
C51 C49 C52 107.4(8) . . ?
C50 C49 Si5 112.7(7) . . ?
C51 C49 Si5 109.3(6) . . ?
C52 C49 Si5 113.9(6) . . ?
C56 C53 C54 107.9(8) . . ?
C56 C53 C55 107.7(8) . . ?
C54 C53 C55 105.6(8) . . ?
C56 C53 Si5 110.2(6) . . ?
C54 C53 Si5 112.8(7) . . ?
C55 C53 Si5 112.3(7) . . ?
C59 C57 C58 106.3(9) . . ?
C59 C57 C60 108.8(8) . . ?
C58 C57 C60 105.2(8) . . ?
C59 C57 Si5 112.3(7) . . ?
C58 C57 Si5 112.1(6) . . ?
C60 C57 Si5 111.7(7) . . ?
C62 C61 C64 109.1(18) . . ?
C62 C61 C63 111.0(17) . . ?
C64 C61 C63 106.2(17) . . ?
C62 C61 Si6 114(2) . . ?
C64 C61 Si6 115(3) . . ?
C63 C61 Si6 100.6(17) . . ?
C62' C61' C64' 106.8(17) . . ?
C62' C61' C63' 109.6(18) . . ?
C64' C61' C63' 108.9(18) . . ?
C62' C61' Si6 108.0(19) . . ?
C64' C61' Si6 113(3) . . ?
C63' C61' Si6 110.0(19) . . ?
C68 C65 C66 107.9(19) . . ?
C68 C65 C67 105.5(18) . . ?
C66 C65 C67 108.1(19) . . ?
C68 C65 Si6 112(3) . . ?
C66 C65 Si6 108(3) . . ?
C67 C65 Si6 116(2) . . ?
C66' C65' C68' 108.5(17) . . ?
C66' C65' C67' 109.4(17) . . ?
C68' C65' C67' 107.3(17) . . ?
C66' C65' Si6 111.9(16) . . ?
C68' C65' Si6 111(2) . . ?
C67' C65' Si6 108(2) . . ?
C70 C69 C72 108(2) . . ?
C70 C69 C71 110(2) . . ?
C72 C69 C71 107.6(19) . . ?
C70 C69 Si6 108(2) . . ?
C72 C69 Si6 111(3) . . ?
C71 C69 Si6 112(3) . . ?
C70' C69' C72' 107.5(15) . . ?
C70' C69' C71' 107.4(17) . . ?
C72' C69' C71' 108.8(16) . . ?
C70' C69' Si6 111.9(15) . . ?
C72' C69' Si6 111.6(17) . . ?
C71' C69' Si6 109.4(16) . . ?
C74 C73 Ta1 118.2(6) . . ?
C75 C74 C73 114.5(8) . . ?
N1 C75 C74 115.8(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 O1 1.862(5) . ?
Ta1 O3 1.905(5) . ?
Ta1 O2 1.932(5) . ?
Ta1 C73 2.133(8) . ?
Ta1 C24 2.217(9) . ?
Ta2 O6 1.876(6) . ?
Ta2 O4 1.915(5) . ?
Ta2 O5 1.951(5) . ?
Ta2 N2 2.008(7) . ?
Ta2 C76 2.211(9) . ?
Ta2 N1 2.283(7) . ?
Si1 O1 1.680(6) . ?
Si1 C5 1.893(9) . ?
Si1 C1 1.899(9) . ?
Si1 C9 1.913(9) . ?
Si2 O2 1.657(6) . ?
Si2 C13 1.900(10) . ?
Si2 C21 1.900(9) . ?
Si2 C17 1.912(10) . ?
Si3 O3 1.662(5) . ?
Si3 C29 1.911(9) . ?
Si3 C33 1.918(9) . ?
Si3 C25 1.919(10) . ?
Si4 O4 1.651(6) . ?
Si4 C45 1.911(10) . ?
Si4 C41 1.914(12) . ?
Si4 C37 1.925(10) . ?
Si5 O5 1.652(5) . ?
Si5 C49 1.913(9) . ?
Si5 C53 1.932(9) . ?
Si5 C57 1.950(10) . ?
Si6 O6 1.670(6) . ?
Si6 C69 1.79(3) . ?
Si6 C65' 1.86(2) . ?
Si6 C61 1.88(3) . ?
Si6 C61' 1.86(3) . ?
Si6 C65 1.99(3) . ?
Si6 C69' 1.992(19) . ?
N1 N2 1.384(9) . ?
N1 C75 1.441(11) . ?
C1 C2 1.532(10) . ?
C1 C4 1.541(10) . ?
C1 C3 1.545(10) . ?
C5 C7 1.541(13) . ?
C5 C6 1.549(13) . ?
C5 C8 1.555(13) . ?
C9 C12 1.541(11) . ?
C9 C10 1.544(12) . ?
C9 C11 1.547(12) . ?
C13 C15 1.522(14) . ?
C13 C16 1.531(15) . ?
C13 C14 1.574(14) . ?
C17 C20 1.531(14) . ?
C17 C18 1.561(14) . ?
C17 C19 1.561(13) . ?
C21 C23 1.523(13) . ?
C21 C22 1.531(13) . ?
C21 C24 1.554(12) . ?
C25 C26 1.525(14) . ?
C25 C28 1.529(13) . ?
C25 C27 1.548(13) . ?
C29 C32 1.530(13) . ?
C29 C30 1.545(13) . ?
C29 C31 1.548(12) . ?
C33 C35 1.524(13) . ?
C33 C34 1.537(12) . ?
C33 C36 1.549(13) . ?
C37 C40 1.537(11) . ?
C37 C38 1.538(12) . ?
C37 C39 1.545(11) . ?
C41 C42 1.538(11) . ?
C41 C44 1.541(12) . ?
C41 C43 1.566(12) . ?
C45 C46 1.521(15) . ?
C45 C47 1.532(14) . ?
C45 C48 1.554(14) . ?
C49 C50 1.503(13) . ?
C49 C51 1.526(13) . ?
C49 C52 1.535(12) . ?
C53 C56 1.524(13) . ?
C53 C54 1.529(14) . ?
C53 C55 1.553(12) . ?
C57 C59 1.506(13) . ?
C57 C58 1.521(13) . ?
C57 C60 1.548(14) . ?
C61 C62 1.522(16) . ?
C61 C64 1.537(15) . ?
C61 C63 1.561(16) . ?
C61' C62' 1.531(16) . ?
C61' C64' 1.539(14) . ?
C61' C63' 1.540(16) . ?
C65 C68 1.542(15) . ?
C65 C66 1.540(17) . ?
C65 C67 1.553(17) . ?
C65' C66' 1.526(16) . ?
C65' C68' 1.535(14) . ?
C65' C67' 1.560(16) . ?
C69 C70 1.538(17) . ?
C69 C72 1.540(15) . ?
C69 C71 1.550(16) . ?
C69' C70' 1.535(15) . ?
C69' C72' 1.537(14) . ?
C69' C71' 1.557(16) . ?
C73 C74 1.523(11) . ?
C74 C75 1.481(12) . ?
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 0.000 0.500 0.000 213 71 ' '
2 0.247 0.428 0.444 15 3 ' '
3 0.329 0.360 0.524 15 2 ' '
4 0.402 0.931 0.186 13 1 ' '
5 0.433 0.923 0.871 9 1 ' '
6 0.566 0.077 0.129 9 1 ' '
7 0.597 0.069 0.814 13 1 ' '
8 0.671 0.639 0.477 15 2 ' '
9 0.754 0.571 0.557 15 2 ' '
