#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179338 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323515.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_4323515
loop_
_publ_author_name
'Alexander I. Gouzyr'
'Helge Wessel'
'Craig E. Barnes'
'Herbert W. Roesky'
'Markus Teichert'
'Isabel Usón'
_publ_contact_author
;
 Prof. Dr. Dr. h.c. mult. Herbert W. Roesky
 Institut für Anorganische Chemie
 Universität Göttingen
 Tammannstr. 4
 D-37077 Göttingen
 GERMANY
;
_publ_section_title
;
 Formation of a Tantalum Siloxane Cage Complex in the Reaction of
 (η5-C5Me5)TaMe4 with a Silanetriol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3392
_journal_page_last               3393
_journal_paper_doi               10.1021/ic970566x
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C50 H84 N2 O8 Si4 Ta2'
_chemical_formula_weight         1315.45
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.975(2)
_cell_length_b                   12.771(1)
_cell_length_c                   26.541(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.09
_cell_volume                     5699.0(11)
_computing_cell_refinement       'Siemens SAINT (V. 4.050, Siemens 1996)'
_computing_data_collection       'Siemens SMART (V. 4.050, Siemens 1996)'
_computing_data_reduction        'Siemens SAINT (V. 4.050, Siemens 1996)'
_computing_molecular_graphics    'Siemens SHELXTL (V. 5.05)'
_computing_publication_material  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device
'Stoe-Siemens-Huber four circle diffractometer'
_diffrn_measurement_method       'phi scan'
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34099
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    3.970
_exptl_absorpt_correction_T_max  0.7279
_exptl_absorpt_correction_T_min  0.4520
_exptl_absorpt_correction_type   semiempirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.601
_refine_diff_density_rms         .131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         10003
_refine_ls_number_restraints     635
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_obs          0.0440
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+14.9655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0981
_refine_ls_wR_factor_obs         0.0891
_reflns_number_observed          7514
_reflns_number_total             10003
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970566x.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+14.9655P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+14.9655P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5699.0(10)
_cod_database_code               4323515
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.266787(15) 0.02109(2) 0.422498(9) 0.02519(8) Uani 1 d . . .
O7 O 0.3036(3) -0.0426(4) 0.2720(2) 0.0490(13) Uani 1 d D . .
H7 H 0.350(3) -0.027(7) 0.287(3) 0.08(4) Uiso 1 d D . .
C1 C 0.3242(4) -0.0843(6) 0.4991(3) 0.0415(18) Uani 1 d . . .
C2 C 0.3642(4) 0.0116(6) 0.4998(3) 0.0385(17) Uani 1 d . . .
C3 C 0.4053(4) 0.0178(5) 0.4573(2) 0.0315(15) Uani 1 d . . .
C4 C 0.3909(4) -0.0781(5) 0.4297(3) 0.0352(16) Uani 1 d . . .
C5 C 0.3387(4) -0.1402(5) 0.4548(3) 0.0370(17) Uani 1 d . . .
C6 C 0.2784(5) -0.1228(7) 0.5392(3) 0.068(3) Uani 1 d . . .
H6A H 0.3126 -0.1671 0.5632 0.102 Uiso 1 calc R . .
H6B H 0.2326 -0.1637 0.5235 0.102 Uiso 1 calc R . .
H6C H 0.2596 -0.0631 0.5575 0.102 Uiso 1 calc R . .
C7 C 0.3655(5) 0.0938(6) 0.5414(3) 0.054(2) Uani 1 d . . .
H7A H 0.3930 0.0656 0.5734 0.081 Uiso 1 calc R . .
H7B H 0.3109 0.1125 0.5457 0.081 Uiso 1 calc R . .
H7C H 0.3936 0.1563 0.5318 0.081 Uiso 1 calc R . .
C8 C 0.4577(4) 0.1069(6) 0.4455(3) 0.0456(19) Uani 1 d . . .
H8A H 0.4295 0.1733 0.4479 0.068 Uiso 1 calc R . .
H8B H 0.4712 0.0985 0.4110 0.068 Uiso 1 calc R . .
H8C H 0.5065 0.1070 0.4700 0.068 Uiso 1 calc R . .
C9 C 0.4246(4) -0.1129(6) 0.3832(3) 0.0457(19) Uani 1 d . . .
H9A H 0.4581 -0.0572 0.3722 0.069 Uiso 1 calc R . .
H9B H 0.3811 -0.1282 0.3559 0.069 Uiso 1 calc R . .
H9C H 0.4567 -0.1761 0.3910 0.069 Uiso 1 calc R . .
C10 C 0.3084(5) -0.2450(5) 0.4387(3) 0.060(2) Uani 1 d . . .
H10A H 0.3505 -0.2971 0.4474 0.090 Uiso 1 calc R . .
H10B H 0.2918 -0.2453 0.4018 0.090 Uiso 1 calc R . .
H10C H 0.2628 -0.2623 0.4561 0.090 Uiso 1 calc R . .
Ta2 Ta 0.216052(15) 0.02122(2) 0.305775(9) 0.02564(8) Uani 1 d . . .
O8 O 0.1755(3) -0.0210(4) 0.4582(2) 0.0535(14) Uani 1 d D . .
H8 H 0.132(3) 0.006(7) 0.445(3) 0.08(4) Uiso 1 d D . .
C11 C 0.1499(6) -0.0426(8) 0.2224(3) 0.041(2) Uani 0.803(16) d PDU A 1
C12 C 0.1430(7) -0.1220(6) 0.2590(4) 0.044(2) Uani 0.803(16) d PDU A 1
C13 C 0.0945(10) -0.0835(8) 0.2938(5) 0.045(2) Uani 0.803(16) d PDU A 1
C14 C 0.0735(14) 0.0200(10) 0.2791(6) 0.041(2) Uani 0.803(16) d PDU A 1
C15 C 0.1062(7) 0.0438(7) 0.2357(4) 0.041(2) Uani 0.803(16) d PDU A 1
C16 C 0.1938(7) -0.0519(13) 0.1777(4) 0.086(5) Uani 0.803(16) d PDU A 1
H16A H 0.1950 0.0164 0.1610 0.129 Uiso 0.803(16) calc PR A 1
H16B H 0.1670 -0.1030 0.1537 0.129 Uiso 0.803(16) calc PR A 1
H16C H 0.2484 -0.0751 0.1891 0.129 Uiso 0.803(16) calc PR A 1
C17 C 0.1812(7) -0.2277(8) 0.2602(6) 0.083(5) Uani 0.803(16) d PDU A 1
H17A H 0.2378 -0.2198 0.2573 0.124 Uiso 0.803(16) calc PR A 1
H17B H 0.1555 -0.2698 0.2317 0.124 Uiso 0.803(16) calc PR A 1
H17C H 0.1753 -0.2626 0.2924 0.124 Uiso 0.803(16) calc PR A 1
C18 C 0.0702(10) -0.1434(13) 0.3383(6) 0.084(5) Uani 0.803(16) d PDU A 1
H18A H 0.1158 -0.1829 0.3551 0.126 Uiso 0.803(16) calc PR A 1
H18B H 0.0271 -0.1920 0.3260 0.126 Uiso 0.803(16) calc PR A 1
H18C H 0.0518 -0.0941 0.3625 0.126 Uiso 0.803(16) calc PR A 1
C19 C 0.0148(9) 0.0882(11) 0.3018(6) 0.074(4) Uani 0.803(16) d PDU A 1
H19A H 0.0020 0.0561 0.3332 0.111 Uiso 0.803(16) calc PR A 1
H19B H -0.0339 0.0953 0.2775 0.111 Uiso 0.803(16) calc PR A 1
H19C H 0.0382 0.1575 0.3095 0.111 Uiso 0.803(16) calc PR A 1
C20 C 0.0919(9) 0.1426(9) 0.2044(5) 0.083(5) Uani 0.803(16) d PDU A 1
H20A H 0.0834 0.2013 0.2268 0.124 Uiso 0.803(16) calc PR A 1
H20B H 0.0448 0.1335 0.1790 0.124 Uiso 0.803(16) calc PR A 1
H20C H 0.1383 0.1569 0.1873 0.124 Uiso 0.803(16) calc PR A 1
C11A C 0.152(3) -0.094(3) 0.2323(14) 0.053(8) Uani 0.197(16) d PDU A 2
C12A C 0.140(3) -0.135(2) 0.2799(14) 0.050(7) Uani 0.197(16) d PDU A 2
C13A C 0.090(4) -0.064(3) 0.3018(18) 0.047(8) Uani 0.197(16) d PDU A 2
C14A C 0.076(6) 0.022(5) 0.269(3) 0.042(7) Uani 0.197(16) d PDU A 2
C15A C 0.120(4) 0.007(3) 0.2283(16) 0.045(7) Uani 0.197(16) d PDU A 2
C16A C 0.196(3) -0.148(5) 0.1941(18) 0.102(16) Uani 0.197(16) d PDU A 2
H16D H 0.2518 -0.1583 0.2091 0.152 Uiso 0.197(16) calc PR A 2
H16E H 0.1945 -0.1037 0.1637 0.152 Uiso 0.197(16) calc PR A 2
H16F H 0.1716 -0.2155 0.1847 0.152 Uiso 0.197(16) calc PR A 2
C17A C 0.151(3) -0.248(2) 0.295(2) 0.092(15) Uani 0.197(16) d PDU A 2
H17D H 0.1211 -0.2634 0.3235 0.138 Uiso 0.197(16) calc PR A 2
H17E H 0.2076 -0.2624 0.3059 0.138 Uiso 0.197(16) calc PR A 2
H17F H 0.1314 -0.2933 0.2662 0.138 Uiso 0.197(16) calc PR A 2
C18A C 0.043(4) -0.097(5) 0.343(2) 0.078(15) Uani 0.197(16) d PDU A 2
H18D H 0.0795 -0.1237 0.3726 0.117 Uiso 0.197(16) calc PR A 2
H18E H 0.0055 -0.1526 0.3308 0.117 Uiso 0.197(16) calc PR A 2
H18F H 0.0138 -0.0369 0.3541 0.117 Uiso 0.197(16) calc PR A 2
C19A C 0.027(3) 0.118(3) 0.277(2) 0.073(14) Uani 0.197(16) d PDU A 2
H19D H 0.0115 0.1159 0.3111 0.110 Uiso 0.197(16) calc PR A 2
H19E H -0.0201 0.1194 0.2515 0.110 Uiso 0.197(16) calc PR A 2
H19F H 0.0592 0.1810 0.2736 0.110 Uiso 0.197(16) calc PR A 2
C20A C 0.129(3) 0.086(4) 0.1869(15) 0.084(14) Uani 0.197(16) d PDU A 2
H20D H 0.1055 0.1527 0.1951 0.127 Uiso 0.197(16) calc PR A 2
H20E H 0.1014 0.0597 0.1544 0.127 Uiso 0.197(16) calc PR A 2
H20F H 0.1854 0.0953 0.1844 0.127 Uiso 0.197(16) calc PR A 2
O1 O 0.2526(2) 0.2857(3) 0.36140(14) 0.0253(9) Uani 1 d . . .
O2 O 0.2295(2) 0.1646(3) 0.27944(15) 0.0293(10) Uani 1 d . . .
O3 O 0.3183(2) 0.0962(3) 0.35344(15) 0.0243(9) Uani 1 d . . .
O4 O 0.1743(2) 0.1087(3) 0.37326(14) 0.0243(9) Uani 1 d . . .
O5 O 0.2677(2) 0.1685(3) 0.44643(15) 0.0269(10) Uani 1 d . . .
O6 O 0.2374(2) -0.0690(3) 0.36451(16) 0.0311(10) Uani 1 d . . .
Si1 Si 0.29670(10) 0.21026(13) 0.32408(6) 0.0240(4) Uani 1 d . . .
N1 N 0.3710(3) 0.2785(4) 0.30276(19) 0.0286(12) Uani 1 d . . .
C21 C 0.3685(4) 0.3935(5) 0.3061(3) 0.0341(16) Uani 1 d . . .
C22 C 0.3239(4) 0.4503(5) 0.2670(3) 0.0371(17) Uani 1 d . . .
C220 C 0.2734(5) 0.4009(6) 0.2214(3) 0.048(2) Uani 1 d . . .
H220 H 0.2795 0.3233 0.2247 0.058 Uiso 1 calc R . .
C221 C 0.1860(5) 0.4261(8) 0.2205(4) 0.079(3) Uani 1 d . . .
H22A H 0.1679 0.3997 0.2516 0.118 Uiso 1 calc R . .
H22B H 0.1553 0.3927 0.1908 0.118 Uiso 1 calc R . .
H22C H 0.1783 0.5021 0.2184 0.118 Uiso 1 calc R . .
C222 C 0.3014(6) 0.4332(9) 0.1709(3) 0.083(3) Uani 1 d . . .
H22D H 0.2946 0.5089 0.1660 0.125 Uiso 1 calc R . .
H22E H 0.2698 0.3962 0.1427 0.125 Uiso 1 calc R . .
H22F H 0.3577 0.4150 0.1717 0.125 Uiso 1 calc R . .
C23 C 0.3250(5) 0.5605(6) 0.2707(3) 0.050(2) Uani 1 d . . .
H23 H 0.2965 0.6012 0.2443 0.060 Uiso 1 calc R . .
C24 C 0.3668(5) 0.6094(6) 0.3120(4) 0.056(2) Uani 1 d . . .
H24 H 0.3654 0.6836 0.3145 0.067 Uiso 1 calc R . .
C25 C 0.4103(5) 0.5530(6) 0.3495(3) 0.051(2) Uani 1 d . . .
H25 H 0.4402 0.5885 0.3772 0.062 Uiso 1 calc R . .
C26 C 0.4119(4) 0.4437(6) 0.3479(3) 0.0389(17) Uani 1 d . . .
C260 C 0.4586(5) 0.3831(6) 0.3918(3) 0.056(2) Uani 1 d . . .
H260 H 0.4507 0.3068 0.3843 0.067 Uiso 1 calc R . .
C261 C 0.5481(6) 0.4055(10) 0.3959(5) 0.104(4) Uani 1 d . . .
H26A H 0.5578 0.4802 0.4024 0.157 Uiso 1 calc R . .
H26B H 0.5671 0.3860 0.3639 0.157 Uiso 1 calc R . .
H26C H 0.5765 0.3645 0.4239 0.157 Uiso 1 calc R . .
C262 C 0.4268(6) 0.4052(8) 0.4420(3) 0.075(3) Uani 1 d . . .
H26D H 0.4600 0.3691 0.4698 0.112 Uiso 1 calc R . .
H26E H 0.3720 0.3800 0.4398 0.112 Uiso 1 calc R . .
H26F H 0.4281 0.4808 0.4485 0.112 Uiso 1 calc R . .
Si3 Si 0.44286(12) 0.22679(15) 0.26693(8) 0.0403(5) Uani 1 d . . .
C27 C 0.3945(5) 0.1580(7) 0.2089(3) 0.060(2) Uani 1 d . . .
H27A H 0.3524 0.1120 0.2179 0.090 Uiso 1 calc R . .
H27B H 0.4343 0.1162 0.1944 0.090 Uiso 1 calc R . .
H27C H 0.3714 0.2097 0.1838 0.090 Uiso 1 calc R . .
C28 C 0.5072(5) 0.1329(6) 0.3064(3) 0.056(2) Uani 1 d . . .
H28A H 0.5457 0.1025 0.2862 0.084 Uiso 1 calc R . .
H28B H 0.4745 0.0770 0.3180 0.084 Uiso 1 calc R . .
H28C H 0.5357 0.1693 0.3359 0.084 Uiso 1 calc R . .
C29 C 0.5049(5) 0.3359(6) 0.2482(4) 0.064(3) Uani 1 d . . .
H29A H 0.4738 0.3779 0.2217 0.096 Uiso 1 calc R . .
H29B H 0.5517 0.3073 0.2351 0.096 Uiso 1 calc R . .
H29C H 0.5220 0.3800 0.2779 0.096 Uiso 1 calc R . .
Si2 Si 0.20476(10) 0.22158(13) 0.40144(6) 0.0242(4) Uani 1 d . . .
N2 N 0.1393(3) 0.3070(4) 0.42240(19) 0.0295(12) Uani 1 d . . .
C31 C 0.1157(4) 0.2869(5) 0.4725(3) 0.0357(17) Uani 1 d . . .
C32 C 0.1623(5) 0.3272(6) 0.5160(3) 0.049(2) Uani 1 d . . .
C320 C 0.2331(5) 0.3983(6) 0.5140(3) 0.059(2) Uani 1 d . . .
H320 H 0.2456 0.3971 0.4783 0.071 Uiso 1 calc R . .
C321 C 0.3082(7) 0.3636(8) 0.5485(4) 0.104(4) Uani 1 d . . .
H32A H 0.3523 0.4104 0.5438 0.157 Uiso 1 calc R . .
H32B H 0.3217 0.2918 0.5399 0.157 Uiso 1 calc R . .
H32C H 0.2986 0.3663 0.5841 0.157 Uiso 1 calc R . .
C322 C 0.2134(7) 0.5110(7) 0.5261(4) 0.082(3) Uani 1 d . . .
H32D H 0.2129 0.5184 0.5628 0.124 Uiso 1 calc R . .
H32E H 0.1610 0.5293 0.5080 0.124 Uiso 1 calc R . .
H32F H 0.2536 0.5578 0.5153 0.124 Uiso 1 calc R . .
C33 C 0.1398(7) 0.3034(7) 0.5633(3) 0.074(3) Uani 1 d . . .
H33 H 0.1711 0.3291 0.5931 0.089 Uiso 1 calc R . .
C34 C 0.0751(7) 0.2451(7) 0.5680(3) 0.081(3) Uani 1 d . . .
H34 H 0.0623 0.2288 0.6008 0.097 Uiso 1 calc R . .
C35 C 0.0280(6) 0.2093(6) 0.5258(3) 0.064(3) Uani 1 d . . .
H35 H -0.0190 0.1714 0.5296 0.077 Uiso 1 calc R . .
C36 C 0.0472(5) 0.2274(5) 0.4771(3) 0.0438(19) Uani 1 d . . .
C360 C -0.0088(5) 0.1881(7) 0.4315(3) 0.062(2) Uani 1 d . . .
H360 H 0.0194 0.1941 0.4009 0.074 Uiso 1 calc R . .
C361 C -0.0334(5) 0.0731(7) 0.4361(3) 0.070(3) Uani 1 d . . .
H36A H 0.0143 0.0290 0.4414 0.104 Uiso 1 calc R . .
H36B H -0.0670 0.0515 0.4048 0.104 Uiso 1 calc R . .
H36C H -0.0631 0.0653 0.4650 0.104 Uiso 1 calc R . .
C362 C -0.0833(6) 0.2517(10) 0.4215(6) 0.147(6) Uani 1 d . . .
H36D H -0.1134 0.2451 0.4503 0.220 Uiso 1 calc R . .
H36E H -0.1158 0.2263 0.3905 0.220 Uiso 1 calc R . .
H36F H -0.0696 0.3254 0.4171 0.220 Uiso 1 calc R . .
Si4 Si 0.10585(12) 0.42153(15) 0.38887(8) 0.0389(5) Uani 1 d . . .
C37 C 0.0357(5) 0.4941(6) 0.4248(4) 0.065(3) Uani 1 d . . .
H37A H 0.0444 0.4725 0.4606 0.098 Uiso 1 calc R . .
H37B H -0.0192 0.4783 0.4102 0.098 Uiso 1 calc R . .
H37C H 0.0452 0.5696 0.4225 0.098 Uiso 1 calc R . .
C38 C 0.0553(5) 0.3833(7) 0.3254(3) 0.058(2) Uani 1 d . . .
H38A H 0.0399 0.4463 0.3053 0.087 Uiso 1 calc R . .
H38B H 0.0076 0.3423 0.3292 0.087 Uiso 1 calc R . .
H38C H 0.0914 0.3410 0.3080 0.087 Uiso 1 calc R . .
C39 C 0.1887(5) 0.5128(5) 0.3799(3) 0.049(2) Uani 1 d . . .
H39A H 0.2067 0.5488 0.4120 0.073 Uiso 1 calc R . .
H39B H 0.1698 0.5645 0.3537 0.073 Uiso 1 calc R . .
H39C H 0.2329 0.4730 0.3693 0.073 Uiso 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si .0817 .0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -.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
O6 Ta1 O5 144.02(17) . . ?
O6 Ta1 O8 94.9(2) . . ?
O5 Ta1 O8 94.3(2) . . ?
O6 Ta1 O4 75.23(16) . . ?
O5 Ta1 O4 71.47(15) . . ?
O8 Ta1 O4 83.23(19) . . ?
O6 Ta1 O3 72.77(15) . . ?
O5 Ta1 O3 82.78(15) . . ?
O8 Ta1 O3 151.49(19) . . ?
O4 Ta1 O3 68.91(14) . . ?
O6 Ta1 C3 115.3(2) . . ?
O5 Ta1 C3 85.94(19) . . ?
O8 Ta1 C3 126.4(2) . . ?
O4 Ta1 C3 144.62(18) . . ?
O3 Ta1 C3 81.82(18) . . ?
O6 Ta1 C4 83.1(2) . . ?
O5 Ta1 C4 119.8(2) . . ?
O8 Ta1 C4 122.7(2) . . ?
O4 Ta1 C4 147.75(18) . . ?
O3 Ta1 C4 82.14(19) . . ?
C3 Ta1 C4 34.3(2) . . ?
O6 Ta1 C2 135.0(2) . . ?
O5 Ta1 C2 78.7(2) . . ?
O8 Ta1 C2 93.8(2) . . ?
O4 Ta1 C2 149.71(19) . . ?
O3 Ta1 C2 113.2(2) . . ?
C3 Ta1 C2 33.6(2) . . ?
C4 Ta1 C2 55.6(2) . . ?
O6 Ta1 C5 80.9(2) . . ?
O5 Ta1 C5 133.9(2) . . ?
O8 Ta1 C5 89.4(2) . . ?
O4 Ta1 C5 154.3(2) . . ?
O3 Ta1 C5 113.03(19) . . ?
C3 Ta1 C5 56.3(2) . . ?
C4 Ta1 C5 33.5(2) . . ?
C2 Ta1 C5 55.1(2) . . ?
O6 Ta1 C1 110.7(2) . . ?
O5 Ta1 C1 105.2(2) . . ?
O8 Ta1 C1 73.3(2) . . ?
O4 Ta1 C1 156.09(19) . . ?
O3 Ta1 C1 134.89(19) . . ?
C3 Ta1 C1 55.3(2) . . ?
C4 Ta1 C1 55.0(2) . . ?
C2 Ta1 C1 32.6(2) . . ?
C5 Ta1 C1 33.1(2) . . ?
O6 Ta1 Si2 109.71(13) . . ?
O5 Ta1 Si2 35.11(12) . . ?
O8 Ta1 Si2 92.62(17) . . ?
O4 Ta1 Si2 36.74(11) . . ?
O3 Ta1 Si2 68.84(10) . . ?
C3 Ta1 Si2 114.46(16) . . ?
C4 Ta1 Si2 141.96(17) . . ?
C2 Ta1 Si2 113.85(17) . . ?
C5 Ta1 Si2 168.94(17) . . ?
C1 Ta1 Si2 138.04(18) . . ?
O6 Ta1 Ta2 36.67(13) . . ?
O5 Ta1 Ta2 107.94(11) . . ?
O8 Ta1 Ta2 110.34(17) . . ?
O4 Ta1 Ta2 47.93(10) . . ?
O3 Ta1 Ta2 45.55(9) . . ?
C3 Ta1 Ta2 120.44(16) . . ?
C4 Ta1 Ta2 101.34(16) . . ?
C2 Ta1 Ta2 153.92(17) . . ?
C5 Ta1 Ta2 113.64(17) . . ?
C1 Ta1 Ta2 146.14(17) . . ?
Si2 Ta1 Ta2 75.78(4) . . ?
H7 O7 Ta2 113(7) . . ?
C2 C1 C5 108.1(6) . . ?
C2 C1 C6 125.6(7) . . ?
C5 C1 C6 126.2(7) . . ?
C2 C1 Ta1 71.1(4) . . ?
C5 C1 Ta1 72.1(4) . . ?
C6 C1 Ta1 124.9(5) . . ?
C1 C2 C3 109.5(6) . . ?
C1 C2 C7 124.9(7) . . ?
C3 C2 C7 125.6(7) . . ?
C1 C2 Ta1 76.3(4) . . ?
C3 C2 Ta1 71.3(4) . . ?
C7 C2 Ta1 120.9(4) . . ?
C2 C3 C4 107.0(6) . . ?
C2 C3 C8 125.7(6) . . ?
C4 C3 C8 127.2(6) . . ?
C2 C3 Ta1 75.0(4) . . ?
C4 C3 Ta1 74.3(4) . . ?
C8 C3 Ta1 118.8(4) . . ?
C5 C4 C3 108.1(6) . . ?
C5 C4 C9 123.7(6) . . ?
C3 C4 C9 128.2(6) . . ?
C5 C4 Ta1 74.8(4) . . ?
C3 C4 Ta1 71.4(4) . . ?
C9 C4 Ta1 120.8(5) . . ?
C4 C5 C1 107.2(6) . . ?
C4 C5 C10 125.8(7) . . ?
C1 C5 C10 126.9(7) . . ?
C4 C5 Ta1 71.6(3) . . ?
C1 C5 Ta1 74.8(4) . . ?
C10 C5 Ta1 121.1(5) . . ?
O6 Ta2 O2 144.73(17) . . ?
O6 Ta2 O7 92.9(2) . . ?
O2 Ta2 O7 95.10(19) . . ?
O6 Ta2 O3 75.66(16) . . ?
O2 Ta2 O3 71.55(15) . . ?
O7 Ta2 O3 82.03(18) . . ?
O6 Ta2 O4 72.87(16) . . ?
O2 Ta2 O4 83.63(15) . . ?
O7 Ta2 O4 150.29(19) . . ?
O3 Ta2 O4 69.36(14) . . ?
O6 Ta2 C13A 80.2(9) . . ?
O2 Ta2 C13A 123.5(8) . . ?
O7 Ta2 C13A 120.4(9) . . ?
O3 Ta2 C13A 147.9(11) . . ?
O4 Ta2 C13A 83.5(10) . . ?
O6 Ta2 C14 107.5(3) . . ?
O2 Ta2 C14 93.5(3) . . ?
O7 Ta2 C14 129.5(4) . . ?
O3 Ta2 C14 147.0(4) . . ?
O4 Ta2 C14 80.1(3) . . ?
O6 Ta2 C12A 76.8(8) . . ?
O2 Ta2 C12A 138.0(8) . . ?
O7 Ta2 C12A 86.5(8) . . ?
O3 Ta2 C12A 149.4(8) . . ?
O4 Ta2 C12A 114.2(8) . . ?
C13A Ta2 C12A 34.2(8) . . ?
O6 Ta2 C14A 112.9(8) . . ?
O2 Ta2 C14A 90.4(11) . . ?
O7 Ta2 C14A 124.2(13) . . ?
O3 Ta2 C14A 150.1(15) . . ?
O4 Ta2 C14A 85.5(13) . . ?
C13A Ta2 C14A 33.8(11) . . ?
C12A Ta2 C14A 55.9(15) . . ?
O6 Ta2 C13 80.8(3) . . ?
O2 Ta2 C13 126.6(3) . . ?
O7 Ta2 C13 112.5(3) . . ?
O3 Ta2 C13 153.0(3) . . ?
O4 Ta2 C13 91.3(3) . . ?
C14 Ta2 C13 33.7(3) . . ?
O6 Ta2 C12 89.4(3) . . ?
O2 Ta2 C12 125.8(3) . . ?
O7 Ta2 C12 79.9(3) . . ?
O3 Ta2 C12 155.9(2) . . ?
O4 Ta2 C12 124.6(3) . . ?
C14 Ta2 C12 55.4(4) . . ?
C13 Ta2 C12 33.5(3) . . ?
O6 Ta2 C15A 131.5(9) . . ?
O2 Ta2 C15A 82.4(9) . . ?
O7 Ta2 C15A 92.6(8) . . ?
O3 Ta2 C15A 152.7(9) . . ?
O4 Ta2 C15A 116.5(8) . . ?
C13A Ta2 C15A 56.0(13) . . ?
C12A Ta2 C15A 55.6(9) . . ?
C14A Ta2 C15A 33.4(9) . . ?
H8 O8 Ta1 113(7) . . ?
C15 C11 C12 107.2(7) . . ?
C15 C11 C16 127.0(9) . . ?
C12 C11 C16 125.8(9) . . ?
C15 C11 Ta2 73.0(6) . . ?
C12 C11 Ta2 72.2(5) . . ?
C16 C11 Ta2 121.5(7) . . ?
C13 C12 C11 108.0(6) . . ?
C13 C12 C17 126.3(9) . . ?
C11 C12 C17 125.7(9) . . ?
C13 C12 Ta2 73.0(7) . . ?
C11 C12 Ta2 74.3(5) . . ?
C17 C12 Ta2 118.4(7) . . ?
C12 C13 C14 107.2(7) . . ?
C12 C13 C18 125.7(9) . . ?
C14 C13 C18 127.1(9) . . ?
C12 C13 Ta2 73.6(7) . . ?
C14 C13 Ta2 72.5(12) . . ?
C18 C13 Ta2 119.5(11) . . ?
C15 C14 C13 108.7(7) . . ?
C15 C14 C19 124.7(9) . . ?
C13 C14 C19 125.9(9) . . ?
C15 C14 Ta2 75.1(10) . . ?
C13 C14 Ta2 73.8(11) . . ?
C19 C14 Ta2 124.5(14) . . ?
C14 C15 C11 108.9(7) . . ?
C14 C15 C20 126.1(9) . . ?
C11 C15 C20 124.8(8) . . ?
C14 C15 Ta2 72.1(11) . . ?
C11 C15 Ta2 74.0(6) . . ?
C20 C15 Ta2 124.0(8) . . ?
C15A C11A C12A 107.9(12) . . ?
C15A C11A C16A 126.3(18) . . ?
C12A C11A C16A 125.7(18) . . ?
C15A C11A Ta2 69(3) . . ?
C12A C11A Ta2 68(3) . . ?
C16A C11A Ta2 125(4) . . ?
C11A C12A C13A 107.4(13) . . ?
C11A C12A C17A 125(2) . . ?
C13A C12A C17A 124(2) . . ?
C11A C12A Ta2 79(3) . . ?
C13A C12A Ta2 71(3) . . ?
C17A C12A Ta2 132(3) . . ?
C14A C13A C12A 108.0(12) . . ?
C14A C13A C18A 128(2) . . ?
C12A C13A C18A 122(2) . . ?
C14A C13A Ta2 75(5) . . ?
C12A C13A Ta2 74(3) . . ?
C18A C13A Ta2 131(5) . . ?
C15A C14A C13A 107.9(12) . . ?
C15A C14A C19A 125.1(18) . . ?
C13A C14A C19A 126.9(18) . . ?
C15A C14A Ta2 74(4) . . ?
C13A C14A Ta2 71(5) . . ?
C19A C14A Ta2 118(6) . . ?
C14A C15A C11A 108.0(12) . . ?
C14A C15A C20A 126.0(18) . . ?
C11A C15A C20A 126.1(18) . . ?
C14A C15A Ta2 73(5) . . ?
C11A C15A Ta2 78(3) . . ?
C20A C15A Ta2 116(4) . . ?
Si1 O1 Si2 114.0(2) . . ?
Si1 O2 Ta2 100.2(2) . . ?
Si1 O3 Ta2 90.37(18) . . ?
Si1 O3 Ta1 129.9(2) . . ?
Ta2 O3 Ta1 85.56(13) . . ?
Si2 O4 Ta1 91.21(18) . . ?
Si2 O4 Ta2 131.0(2) . . ?
Ta1 O4 Ta2 86.81(13) . . ?
Si2 O5 Ta1 100.6(2) . . ?
Ta1 O6 Ta2 106.7(2) . . ?
O2 Si1 O1 108.5(2) . . ?
O2 Si1 O3 96.5(2) . . ?
O1 Si1 O3 108.7(2) . . ?
O2 Si1 N1 114.8(2) . . ?
O1 Si1 N1 108.9(2) . . ?
O3 Si1 N1 118.7(2) . . ?
O2 Si1 Si2 98.56(16) . . ?
O1 Si1 Si2 33.08(14) . . ?
O3 Si1 Si2 78.90(15) . . ?
N1 Si1 Si2 138.44(19) . . ?
O2 Si1 Ta2 44.53(15) . . ?
O1 Si1 Ta2 111.17(16) . . ?
O3 Si1 Ta2 52.83(14) . . ?
N1 Si1 Ta2 139.36(18) . . ?
Si2 Si1 Ta2 81.94(6) . . ?
C21 N1 Si1 117.7(4) . . ?
C21 N1 Si3 115.6(4) . . ?
Si1 N1 Si3 125.9(3) . . ?
C26 C21 C22 121.5(6) . . ?
C26 C21 N1 119.3(6) . . ?
C22 C21 N1 119.2(6) . . ?
C21 C22 C23 117.6(7) . . ?
C21 C22 C220 124.4(6) . . ?
C23 C22 C220 118.0(7) . . ?
C221 C220 C22 111.7(7) . . ?
C221 C220 C222 110.4(7) . . ?
C22 C220 C222 112.0(7) . . ?
C24 C23 C22 120.7(7) . . ?
C25 C24 C23 120.8(8) . . ?
C24 C25 C26 121.2(8) . . ?
C25 C26 C21 118.2(7) . . ?
C25 C26 C260 119.6(7) . . ?
C21 C26 C260 122.3(6) . . ?
C26 C260 C262 111.2(7) . . ?
C26 C260 C261 111.4(7) . . ?
C262 C260 C261 111.7(8) . . ?
N1 Si3 C28 109.6(3) . . ?
N1 Si3 C29 108.8(3) . . ?
C28 Si3 C29 109.0(4) . . ?
N1 Si3 C27 111.2(3) . . ?
C28 Si3 C27 108.7(4) . . ?
C29 Si3 C27 109.5(4) . . ?
O5 Si2 O1 110.3(2) . . ?
O5 Si2 O4 95.8(2) . . ?
O1 Si2 O4 106.9(2) . . ?
O5 Si2 N2 114.6(2) . . ?
O1 Si2 N2 107.1(2) . . ?
O4 Si2 N2 121.5(2) . . ?
O5 Si2 Si1 98.19(16) . . ?
O1 Si2 Si1 32.94(14) . . ?
O4 Si2 Si1 78.07(15) . . ?
N2 Si2 Si1 137.76(18) . . ?
O5 Si2 Ta1 44.32(15) . . ?
O1 Si2 Ta1 112.35(15) . . ?
O4 Si2 Ta1 52.05(14) . . ?
N2 Si2 Ta1 139.95(18) . . ?
Si1 Si2 Ta1 82.20(6) . . ?
C31 N2 Si2 117.2(4) . . ?
C31 N2 Si4 119.6(4) . . ?
Si2 N2 Si4 123.0(3) . . ?
C32 C31 C36 120.4(6) . . ?
C32 C31 N2 119.3(6) . . ?
C36 C31 N2 120.4(6) . . ?
C33 C32 C31 117.8(8) . . ?
C33 C32 C320 118.6(8) . . ?
C31 C32 C320 123.5(6) . . ?
C32 C320 C322 111.2(7) . . ?
C32 C320 C321 113.9(8) . . ?
C322 C320 C321 109.7(8) . . ?
C34 C33 C32 122.1(9) . . ?
C33 C34 C35 120.2(8) . . ?
C34 C35 C36 121.4(8) . . ?
C35 C36 C31 118.1(8) . . ?
C35 C36 C360 118.9(7) . . ?
C31 C36 C360 123.0(6) . . ?
C362 C360 C36 112.6(9) . . ?
C362 C360 C361 107.5(8) . . ?
C36 C360 C361 113.5(7) . . ?
N2 Si4 C38 108.5(3) . . ?
N2 Si4 C39 112.7(3) . . ?
C38 Si4 C39 108.2(4) . . ?
N2 Si4 C37 109.7(3) . . ?
C38 Si4 C37 110.3(4) . . ?
C39 Si4 C37 107.4(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 O6 1.931(4) . ?
Ta1 O5 1.987(4) . ?
Ta1 O8 1.998(6) . ?
Ta1 O4 2.205(4) . ?
Ta1 O3 2.342(4) . ?
Ta1 C3 2.406(6) . ?
Ta1 C4 2.444(6) . ?
Ta1 C2 2.454(6) . ?
Ta1 C5 2.485(6) . ?
Ta1 C1 2.520(6) . ?
Ta1 Si2 2.7955(17) . ?
Ta1 Ta2 3.0991(7) . ?
O7 H7 0.85(2) . ?
O7 Ta2 2.011(5) . ?
C1 C2 1.398(10) . ?
C1 C5 1.426(10) . ?
C1 C6 1.486(10) . ?
C2 C3 1.407(10) . ?
C2 C7 1.522(9) . ?
C3 C4 1.432(9) . ?
C3 C8 1.503(9) . ?
C4 C5 1.422(9) . ?
C4 C9 1.498(9) . ?
C5 C10 1.476(10) . ?
Ta2 O6 1.932(4) . ?
Ta2 O2 1.984(4) . ?
Ta2 O3 2.219(4) . ?
Ta2 O4 2.304(4) . ?
Ta2 C13A 2.39(7) . ?
Ta2 C14 2.43(2) . ?
Ta2 C12A 2.43(5) . ?
Ta2 C14A 2.44(11) . ?
Ta2 C13 2.442(17) . ?
Ta2 C12 2.450(10) . ?
Ta2 C15A 2.45(6) . ?
O8 H8 0.85(2) . ?
C11 C15 1.402(10) . ?
C11 C12 1.419(9) . ?
C11 C16 1.490(10) . ?
C12 C13 1.408(10) . ?
C12 C17 1.495(10) . ?
C13 C14 1.410(10) . ?
C13 C18 1.511(10) . ?
C14 C15 1.381(10) . ?
C14 C19 1.509(10) . ?
C15 C20 1.510(10) . ?
C11A C15A 1.405(13) . ?
C11A C12A 1.409(14) . ?
C11A C16A 1.507(14) . ?
C12A C13A 1.415(14) . ?
C12A C17A 1.507(15) . ?
C13A C14A 1.406(14) . ?
C13A C18A 1.510(15) . ?
C14A C15A 1.405(13) . ?
C14A C19A 1.508(14) . ?
C15A C20A 1.510(14) . ?
O1 Si1 1.636(4) . ?
O1 Si2 1.642(4) . ?
O2 Si1 1.635(4) . ?
O3 Si1 1.668(4) . ?
O4 Si2 1.673(4) . ?
O5 Si2 1.636(4) . ?
Si1 N1 1.694(5) . ?
Si1 Si2 2.749(2) . ?
N1 C21 1.473(8) . ?
N1 Si3 1.774(5) . ?
C21 C26 1.398(9) . ?
C21 C22 1.400(9) . ?
C22 C23 1.411(10) . ?
C22 C220 1.520(10) . ?
C220 C221 1.514(11) . ?
C220 C222 1.541(11) . ?
C23 C24 1.372(11) . ?
C24 C25 1.361(11) . ?
C25 C26 1.396(11) . ?
C26 C260 1.528(11) . ?
C260 C262 1.530(11) . ?
C260 C261 1.535(12) . ?
Si3 C28 1.848(8) . ?
Si3 C29 1.855(7) . ?
Si3 C27 1.863(8) . ?
Si2 N2 1.704(5) . ?
N2 C31 1.464(8) . ?
N2 Si4 1.765(5) . ?
C31 C32 1.403(10) . ?
C31 C36 1.408(10) . ?
C32 C33 1.396(10) . ?
C32 C320 1.514(11) . ?
C320 C322 1.521(11) . ?
C320 C321 1.529(12) . ?
C33 C34 1.346(12) . ?
C34 C35 1.362(13) . ?
C35 C36 1.396(10) . ?
C36 C360 1.518(12) . ?
C360 C362 1.495(12) . ?
C360 C361 1.537(12) . ?
Si4 C38 1.848(8) . ?
Si4 C39 1.866(8) . ?
Si4 C37 1.871(7) . ?
