#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/33/4073345.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_4073345
loop_
_publ_author_name
'Agapie, Theodor'
'Bercaw, John E.'
_publ_section_title
;
 Cyclometalated Tantalum Diphenolate Pincer Complexes: 
 Intramolecular C−H/M−CH3σ-Bond Metathesis May Be Faster
 than O−H/M−CH3Protonolysis
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2957
_journal_paper_doi               10.1021/om700284c
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         '2(C35 H47 Cl2 O2 Ta), C6 H6'
_chemical_formula_sum            'C76 H100 Cl4 O4 Ta2'
_chemical_formula_weight         1581.26
_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                88.7480(10)
_cell_angle_beta                 88.5720(10)
_cell_angle_gamma                89.2020(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2683(7)
_cell_length_b                   17.5151(11)
_cell_length_c                   18.2677(12)
_cell_measurement_reflns_used    23349
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.54
_cell_measurement_theta_min      2.16
_cell_volume                     3603.1(4)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'Bruker XL v6.12'
_computing_structure_solution    'Bruker XS v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.774
_diffrn_measured_fraction_theta_max 0.774
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω scans at 6 φ settings'
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62765
_diffrn_reflns_theta_full        33.65
_diffrn_reflns_theta_max         33.65
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.229
_exptl_absorpt_correction_T_max  0.8298
_exptl_absorpt_correction_T_min  0.4442
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         8.416
_refine_diff_density_min         -2.705
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.622
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     801
_refine_ls_number_reflns         22143
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.626
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                15102
_reflns_number_total             22143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700284c-file004.cif
_cod_data_source_block           ta19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' 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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073345
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
Ta1 Ta 0.897734(18) 0.476597(14) 0.180753(12) 0.01540(7) Uani 1 1 d .
Cl1A Cl 1.05467(11) 0.47432(9) 0.26325(8) 0.0223(3) Uani 1 1 d .
Cl2A Cl 0.73229(12) 0.47952(9) 0.10237(8) 0.0223(3) Uani 1 1 d .
O1A O 0.8700(3) 0.5812(2) 0.19429(18) 0.0105(7) Uani 1 1 d U
O2A O 0.8661(3) 0.3741(2) 0.2002(2) 0.0190(9) Uani 1 1 d .
C1A C 0.8046(4) 0.6406(3) 0.2221(3) 0.0169(12) Uani 1 1 d .
C2A C 0.8026(4) 0.7121(3) 0.1875(3) 0.0153(11) Uani 1 1 d .
C3A C 0.7348(4) 0.7691(3) 0.2217(3) 0.0174(12) Uani 1 1 d .
H3A H 0.7319 0.8183 0.1988 0.021 Uiso 1 1 calc R
C4A C 0.6718(4) 0.7580(3) 0.2868(3) 0.0191(12) Uani 1 1 d .
C5A C 0.6793(4) 0.6866(3) 0.3209(3) 0.0210(13) Uani 1 1 d .
H5A H 0.6395 0.6783 0.3668 0.025 Uiso 1 1 calc R
C6A C 0.7444(4) 0.6263(3) 0.2893(3) 0.0149(11) Uani 1 1 d .
C7A C 0.7614(4) 0.5531(3) 0.3310(3) 0.0144(11) Uani 1 1 d .
C8A C 0.8022(5) 0.5552(3) 0.4016(3) 0.0200(12) Uani 1 1 d .
H8A H 0.8157 0.6031 0.4231 0.024 Uiso 1 1 calc R
C9A C 0.8234(5) 0.4887(3) 0.4413(3) 0.0217(13) Uani 1 1 d .
H9A H 0.8495 0.4911 0.4903 0.026 Uiso 1 1 calc R
C10A C 0.8069(5) 0.4189(4) 0.4100(3) 0.0210(13) Uani 1 1 d .
H10A H 0.8249 0.3734 0.4371 0.025 Uiso 1 1 calc R
C11A C 0.7640(4) 0.4137(3) 0.3389(3) 0.0169(12) Uani 1 1 d .
C12A C 0.7487(4) 0.3372(3) 0.3069(3) 0.0159(12) Uani 1 1 d .
C13A C 0.6876(4) 0.2803(3) 0.3466(3) 0.0183(12) Uani 1 1 d .
H13A H 0.6518 0.2920 0.3927 0.022 Uiso 1 1 calc R
C14A C 0.6784(4) 0.2077(3) 0.3202(3) 0.0190(12) Uani 1 1 d .
C15A C 0.7337(5) 0.1915(3) 0.2530(3) 0.0197(12) Uani 1 1 d .
H15A H 0.7278 0.1411 0.2352 0.024 Uiso 1 1 calc R
C16A C 0.7971(5) 0.2447(3) 0.2103(3) 0.0177(12) Uani 1 1 d .
C17A C 0.8014(4) 0.3187(3) 0.2397(3) 0.0183(12) Uani 1 1 d .
C18A C 0.7395(4) 0.4825(3) 0.3006(3) 0.0153(12) Uani 1 1 d .
H18A H 0.7075 0.4808 0.2531 0.018 Uiso 1 1 calc R
C19A C 0.8747(5) 0.7291(3) 0.1162(3) 0.0190(12) Uani 1 1 d .
C20A C 0.8309(5) 0.6800(4) 0.0539(3) 0.0260(14) Uani 1 1 d .
H20A H 0.8397 0.6258 0.0675 0.039 Uiso 1 1 calc R
H20B H 0.8779 0.6909 0.0091 0.039 Uiso 1 1 calc R
H20C H 0.7471 0.6919 0.0453 0.039 Uiso 1 1 calc R
C21A C 0.8636(6) 0.8133(3) 0.0914(3) 0.0288(14) Uani 1 1 d .
H21A H 0.7797 0.8265 0.0845 0.043 Uiso 1 1 calc R
H21B H 0.9080 0.8212 0.0451 0.043 Uiso 1 1 calc R
H21C H 0.8959 0.8458 0.1288 0.043 Uiso 1 1 calc R
C22A C 1.0063(5) 0.7125(4) 0.1292(3) 0.0239(14) Uani 1 1 d .
H22A H 1.0331 0.7438 0.1693 0.036 Uiso 1 1 calc R
H22B H 1.0527 0.7247 0.0845 0.036 Uiso 1 1 calc R
H22C H 1.0174 0.6583 0.1423 0.036 Uiso 1 1 calc R
C23A C 0.6024(5) 0.8233(3) 0.3237(3) 0.0217(13) Uani 1 1 d .
C24A C 0.5643(7) 0.8849(4) 0.2672(4) 0.049(2) Uani 1 1 d .
H24A H 0.5112 0.9221 0.2910 0.074 Uiso 1 1 calc R
H24B H 0.5226 0.8608 0.2275 0.074 Uiso 1 1 calc R
H24C H 0.6347 0.9109 0.2471 0.074 Uiso 1 1 calc R
C25A C 0.6824(6) 0.8600(5) 0.3768(4) 0.053(2) Uani 1 1 d .
H25A H 0.6415 0.9039 0.3987 0.079 Uiso 1 1 calc R
H25B H 0.7549 0.8771 0.3509 0.079 Uiso 1 1 calc R
H25C H 0.7033 0.8228 0.4154 0.079 Uiso 1 1 calc R
C26A C 0.4893(6) 0.7947(4) 0.3605(5) 0.052(2) Uani 1 1 d .
H26A H 0.5090 0.7591 0.4006 0.078 Uiso 1 1 calc R
H26B H 0.4420 0.7685 0.3247 0.078 Uiso 1 1 calc R
H26C H 0.4435 0.8380 0.3800 0.078 Uiso 1 1 calc R
C27A C 0.6120(5) 0.1439(3) 0.3627(3) 0.0231(13) Uani 1 1 d .
C28A C 0.5450(6) 0.1748(4) 0.4320(4) 0.0416(18) Uani 1 1 d .
H28A H 0.4888 0.2151 0.4173 0.062 Uiso 1 1 calc R
H28B H 0.6025 0.1957 0.4654 0.062 Uiso 1 1 calc R
H28C H 0.5019 0.1331 0.4568 0.062 Uiso 1 1 calc R
C29A C 0.7036(5) 0.0857(4) 0.3921(4) 0.0330(16) Uani 1 1 d .
H29A H 0.6622 0.0435 0.4175 0.049 Uiso 1 1 calc R
H29B H 0.7553 0.1107 0.4264 0.049 Uiso 1 1 calc R
H29C H 0.7517 0.0657 0.3512 0.049 Uiso 1 1 calc R
C30A C 0.5237(6) 0.1064(4) 0.3164(4) 0.0412(18) Uani 1 1 d .
H30A H 0.4702 0.1452 0.2955 0.062 Uiso 1 1 calc R
H30B H 0.4776 0.0699 0.3465 0.062 Uiso 1 1 calc R
H30C H 0.5653 0.0794 0.2767 0.062 Uiso 1 1 calc R
C31A C 0.8595(5) 0.2246(3) 0.1382(3) 0.0210(12) Uani 1 1 d .
C32A C 0.8446(6) 0.1404(4) 0.1200(3) 0.0330(16) Uani 1 1 d .
H32A H 0.8726 0.1082 0.1607 0.049 Uiso 1 1 calc R
H32B H 0.8910 0.1287 0.0754 0.049 Uiso 1 1 calc R
H32C H 0.7605 0.1304 0.1121 0.049 Uiso 1 1 calc R
C33A C 0.8099(5) 0.2723(4) 0.0742(3) 0.0247(13) Uani 1 1 d .
H33A H 0.7245 0.2637 0.0711 0.037 Uiso 1 1 calc R
H33B H 0.8499 0.2572 0.0285 0.037 Uiso 1 1 calc R
H33C H 0.8237 0.3266 0.0824 0.037 Uiso 1 1 calc R
C34A C 0.9950(5) 0.2371(4) 0.1432(3) 0.0267(14) Uani 1 1 d .
H34A H 1.0101 0.2914 0.1500 0.040 Uiso 1 1 calc R
H34B H 1.0348 0.2203 0.0979 0.040 Uiso 1 1 calc R
H34C H 1.0257 0.2073 0.1848 0.040 Uiso 1 1 calc R
C35A C 1.0218(4) 0.4697(3) 0.0899(3) 0.0122(10) Uani 1 1 d .
H35A H 1.0328 0.5206 0.0678 0.018 Uiso 1 1 calc R
H35B H 0.9911 0.4354 0.0534 0.018 Uiso 1 1 calc R
H35C H 1.0981 0.4498 0.1072 0.018 Uiso 1 1 calc R
Ta2 Ta 0.099175(18) 0.970513(14) 0.319488(12) 0.01542(6) Uani 1 1 d .
Cl1B Cl -0.05937(12) 0.97306(9) 0.23850(8) 0.0237(3) Uani 1 1 d .
Cl2B Cl 0.26554(12) 0.96779(9) 0.39690(8) 0.0219(3) Uani 1 1 d .
O1B O 0.1293(3) 1.0744(2) 0.30339(18) 0.0118(8) Uani 1 1 d U
O2B O 0.1298(3) 0.8685(2) 0.30066(19) 0.0176(8) Uani 1 1 d .
C1B C 0.1945(4) 1.1316(3) 0.2723(3) 0.0169(12) Uani 1 1 d .
C2B C 0.1989(4) 1.2028(3) 0.3048(3) 0.0173(12) Uani 1 1 d .
C3B C 0.2650(4) 1.2589(3) 0.2673(3) 0.0212(13) Uani 1 1 d .
H3B H 0.2699 1.3078 0.2885 0.025 Uiso 1 1 calc R
C4B C 0.3244(4) 1.2468(3) 0.2001(3) 0.0188(12) Uani 1 1 d .
C5B C 0.3146(4) 1.1756(3) 0.1696(3) 0.0192(12) Uani 1 1 d .
H5B H 0.3528 1.1663 0.1237 0.023 Uiso 1 1 calc R
C6B C 0.2502(4) 1.1170(3) 0.2043(3) 0.0154(11) Uani 1 1 d .
C7B C 0.2332(4) 1.0448(3) 0.1665(3) 0.0168(12) Uani 1 1 d .
C8B C 0.1907(5) 1.0469(3) 0.0951(3) 0.0199(12) Uani 1 1 d .
H8B H 0.1755 1.0949 0.0717 0.024 Uiso 1 1 calc R
C9B C 0.1706(5) 0.9809(3) 0.0585(3) 0.0252(13) Uani 1 1 d .
H9B H 0.1429 0.9836 0.0098 0.030 Uiso 1 1 calc R
C10B C 0.1907(5) 0.9101(4) 0.0922(3) 0.0220(13) Uani 1 1 d .
H10B H 0.1752 0.8648 0.0667 0.026 Uiso 1 1 calc R
C11B C 0.2330(4) 0.9051(3) 0.1628(3) 0.0176(12) Uani 1 1 d .
C12B C 0.2482(4) 0.8296(3) 0.1982(3) 0.0156(12) Uani 1 1 d .
C13B C 0.3108(4) 0.7703(3) 0.1624(3) 0.0179(12) Uani 1 1 d .
H13B H 0.3485 0.7812 0.1164 0.021 Uiso 1 1 calc R
C14B C 0.3197(4) 0.6973(3) 0.1915(3) 0.0174(12) Uani 1 1 d .
C15B C 0.2579(5) 0.6821(3) 0.2568(3) 0.0186(12) Uani 1 1 d .
H15B H 0.2595 0.6312 0.2759 0.022 Uiso 1 1 calc R
C16B C 0.1940(5) 0.7368(3) 0.2957(3) 0.0176(12) Uani 1 1 d .
C17B C 0.1934(4) 0.8108(3) 0.2665(3) 0.0162(11) Uani 1 1 d .
C18B C 0.2567(4) 0.9730(3) 0.1985(3) 0.0143(11) Uani 1 1 d .
H18B H 0.2897 0.9703 0.2459 0.017 Uiso 1 1 calc R
C19B C 0.1318(5) 1.2207(4) 0.3776(3) 0.0199(12) Uani 1 1 d .
C20B C 0.1761(5) 1.1687(4) 0.4394(3) 0.0242(13) Uani 1 1 d .
H20D H 0.1662 1.1152 0.4262 0.036 Uiso 1 1 calc R
H20E H 0.1303 1.1790 0.4844 0.036 Uiso 1 1 calc R
H20F H 0.2603 1.1783 0.4471 0.036 Uiso 1 1 calc R
C21B C 0.1496(6) 1.3037(4) 0.4006(3) 0.0320(15) Uani 1 1 d .
H21D H 0.1032 1.3133 0.4456 0.048 Uiso 1 1 calc R
H21E H 0.1229 1.3387 0.3616 0.048 Uiso 1 1 calc R
H21F H 0.2338 1.3120 0.4093 0.048 Uiso 1 1 calc R
C22B C -0.0024(5) 1.2105(4) 0.3678(3) 0.0267(14) Uani 1 1 d .
H22D H -0.0173 1.1580 0.3534 0.040 Uiso 1 1 calc R
H22E H -0.0303 1.2462 0.3297 0.040 Uiso 1 1 calc R
H22F H -0.0448 1.2207 0.4141 0.040 Uiso 1 1 calc R
C23B C 0.3931(5) 1.3120(3) 0.1629(3) 0.0244(14) Uani 1 1 d .
C24B C 0.4736(6) 1.3492(4) 0.2140(4) 0.049(2) Uani 1 1 d .
H24D H 0.4264 1.3748 0.2522 0.074 Uiso 1 1 calc R
H24E H 0.5221 1.3868 0.1870 0.074 Uiso 1 1 calc R
H24F H 0.5254 1.3104 0.2366 0.074 Uiso 1 1 calc R
C25B C 0.3032(5) 1.3719(4) 0.1332(3) 0.0292(15) Uani 1 1 d .
H25D H 0.2534 1.3909 0.1738 0.044 Uiso 1 1 calc R
H25E H 0.2530 1.3482 0.0973 0.044 Uiso 1 1 calc R
H25F H 0.3462 1.4145 0.1098 0.044 Uiso 1 1 calc R
C26B C 0.4648(6) 1.2841(4) 0.0949(4) 0.050(2) Uani 1 1 d .
H26D H 0.5160 1.3252 0.0760 0.074 Uiso 1 1 calc R
H26E H 0.4099 1.2697 0.0569 0.074 Uiso 1 1 calc R
H26F H 0.5138 1.2397 0.1087 0.074 Uiso 1 1 calc R
C27B C 0.3880(5) 0.6343(3) 0.1502(3) 0.0241(13) Uani 1 1 d .
C28B C 0.4962(7) 0.6656(4) 0.1117(6) 0.080(4) Uani 1 1 d .
H28D H 0.5435 0.6235 0.0911 0.120 Uiso 1 1 calc R
H28E H 0.5437 0.6929 0.1467 0.120 Uiso 1 1 calc R
H28F H 0.4722 0.7008 0.0722 0.120 Uiso 1 1 calc R
C29B C 0.3070(6) 0.5994(4) 0.0974(4) 0.047(2) Uani 1 1 d .
H29D H 0.2781 0.6389 0.0632 0.071 Uiso 1 1 calc R
H29E H 0.2395 0.5766 0.1242 0.071 Uiso 1 1 calc R
H29F H 0.3502 0.5598 0.0701 0.071 Uiso 1 1 calc R
C30B C 0.4299(7) 0.5709(4) 0.2036(4) 0.053(2) Uani 1 1 d .
H30D H 0.3611 0.5424 0.2226 0.079 Uiso 1 1 calc R
H30E H 0.4705 0.5939 0.2443 0.079 Uiso 1 1 calc R
H30F H 0.4846 0.5361 0.1779 0.079 Uiso 1 1 calc R
C31B C 0.1265(5) 0.7171(3) 0.3682(3) 0.0191(12) Uani 1 1 d .
C32B C 0.1335(6) 0.6323(4) 0.3873(3) 0.0308(15) Uani 1 1 d .
H32D H 0.0999 0.6032 0.3477 0.046 Uiso 1 1 calc R
H32E H 0.0885 0.6220 0.4330 0.046 Uiso 1 1 calc R
H32F H 0.2167 0.6169 0.3935 0.046 Uiso 1 1 calc R
C33B C -0.0063(5) 0.7388(4) 0.3624(3) 0.0255(14) Uani 1 1 d .
H33D H -0.0405 0.7114 0.3219 0.038 Uiso 1 1 calc R
H33E H -0.0145 0.7939 0.3534 0.038 Uiso 1 1 calc R
H33F H -0.0482 0.7247 0.4083 0.038 Uiso 1 1 calc R
C34B C 0.1816(5) 0.7596(4) 0.4318(3) 0.0239(13) Uani 1 1 d .
H34D H 0.1332 0.7515 0.4766 0.036 Uiso 1 1 calc R
H34E H 0.1844 0.8144 0.4197 0.036 Uiso 1 1 calc R
H34F H 0.2623 0.7400 0.4396 0.036 Uiso 1 1 calc R
C35B C -0.0241(4) 0.9647(3) 0.4116(3) 0.0115(10) Uani 1 1 d .
H35D H -0.0999 0.9450 0.3957 0.017 Uiso 1 1 calc R
H35E H -0.0365 1.0159 0.4312 0.017 Uiso 1 1 calc R
H35F H 0.0082 0.9307 0.4497 0.017 Uiso 1 1 calc R
C1C C 0.4742(8) 0.5384(8) 0.4368(6) 0.077(4) Uani 1 1 d .
H1C H 0.4559 0.5649 0.3926 0.092 Uiso 1 1 calc R
C2C C 0.4799(8) 0.4600(9) 0.4385(6) 0.084(4) Uani 1 1 d .
H2C H 0.4660 0.4323 0.3955 0.101 Uiso 1 1 calc R
C3C C 0.5055(7) 0.4222(7) 0.5024(7) 0.076(3) Uani 1 1 d .
H3C H 0.5091 0.3680 0.5040 0.091 Uiso 1 1 calc R
C1D C 0.4794(7) 0.9267(6) -0.0146(7) 0.070(3) Uani 1 1 d .
H1D H 0.4641 0.8749 -0.0246 0.084 Uiso 1 1 calc R
C2D C 0.5113(7) 0.9464(7) 0.0543(6) 0.066(3) Uani 1 1 d .
H2D H 0.5198 0.9085 0.0919 0.080 Uiso 1 1 calc R
C3D C 0.5302(7) 1.0203(8) 0.0678(5) 0.066(3) Uani 1 1 d .
H3D H 0.5506 1.0349 0.1156 0.079 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1A Ta1 O2A 152.45(15) . . yes
O1A Ta1 C35A 105.54(17) . . yes
O2A Ta1 C35A 101.73(18) . . yes
O1A Ta1 Cl1A 91.92(11) . . yes
O2A Ta1 Cl1A 91.62(12) . . yes
C35A Ta1 Cl1A 90.57(14) . . yes
O1A Ta1 Cl2A 87.22(11) . . yes
O2A Ta1 Cl2A 87.90(12) . . yes
C35A Ta1 Cl2A 92.28(14) . . yes
Cl1A Ta1 Cl2A 177.14(5) . . yes
C1A O1A Ta1 151.7(3) . . ?
C17A O2A Ta1 149.1(4) . . ?
O1A C1A C2A 121.6(5) . . ?
O1A C1A C6A 116.3(5) . . ?
C2A C1A C6A 122.0(5) . . ?
C1A C2A C3A 116.8(5) . . ?
C1A C2A C19A 122.0(5) . . ?
C3A C2A C19A 121.2(5) . . ?
C4A C3A C2A 123.8(5) . . ?
C3A C4A C5A 117.8(5) . . ?
C3A C4A C23A 121.8(5) . . ?
C5A C4A C23A 120.3(5) . . ?
C4A C5A C6A 121.6(5) . . ?
C5A C6A C1A 118.0(5) . . ?
C5A C6A C7A 120.1(5) . . ?
C1A C6A C7A 121.4(5) . . ?
C8A C7A C18A 119.0(5) . . ?
C8A C7A C6A 118.9(5) . . ?
C18A C7A C6A 122.1(5) . . ?
C7A C8A C9A 120.9(5) . . ?
C10A C9A C8A 120.1(6) . . ?
C9A C10A C11A 121.2(6) . . ?
C10A C11A C18A 117.5(5) . . ?
C10A C11A C12A 119.4(5) . . ?
C18A C11A C12A 123.1(5) . . ?
C17A C12A C13A 118.4(5) . . ?
C17A C12A C11A 121.3(5) . . ?
C13A C12A C11A 120.2(5) . . ?
C14A C13A C12A 121.3(5) . . ?
C13A C14A C15A 118.3(5) . . ?
C13A C14A C27A 122.5(5) . . ?
C15A C14A C27A 119.2(5) . . ?
C16A C15A C14A 124.0(5) . . ?
C15A C16A C17A 115.0(5) . . ?
C15A C16A C31A 122.7(5) . . ?
C17A C16A C31A 122.3(5) . . ?
O2A C17A C12A 119.3(5) . . ?
O2A C17A C16A 117.6(5) . . ?
C12A C17A C16A 123.0(5) . . ?
C7A C18A C11A 121.3(5) . . ?
C20A C19A C22A 110.2(5) . . ?
C20A C19A C2A 110.3(4) . . ?
C22A C19A C2A 109.2(4) . . ?
C20A C19A C21A 107.7(5) . . ?
C22A C19A C21A 107.3(5) . . ?
C2A C19A C21A 112.0(5) . . ?
C26A C23A C24A 106.2(6) . . ?
C26A C23A C25A 112.1(6) . . ?
C24A C23A C25A 107.9(6) . . ?
C26A C23A C4A 111.1(5) . . ?
C24A C23A C4A 111.2(5) . . ?
C25A C23A C4A 108.2(5) . . ?
C30A C27A C29A 111.2(5) . . ?
C30A C27A C28A 108.0(5) . . ?
C29A C27A C28A 105.2(5) . . ?
C30A C27A C14A 111.8(5) . . ?
C29A C27A C14A 108.7(4) . . ?
C28A C27A C14A 111.7(5) . . ?
C16A C31A C33A 111.2(5) . . ?
C16A C31A C32A 111.9(5) . . ?
C33A C31A C32A 107.3(5) . . ?
C16A C31A C34A 110.2(5) . . ?
C33A C31A C34A 109.9(5) . . ?
C32A C31A C34A 106.1(5) . . ?
O2B Ta2 O1B 151.26(15) . . yes
O2B Ta2 C35B 102.75(17) . . yes
O1B Ta2 C35B 105.73(17) . . yes
O2B Ta2 Cl1B 91.09(12) . . yes
O1B Ta2 Cl1B 92.53(11) . . yes
C35B Ta2 Cl1B 90.34(14) . . yes
O2B Ta2 Cl2B 88.18(12) . . yes
O1B Ta2 Cl2B 86.96(11) . . yes
C35B Ta2 Cl2B 92.20(14) . . yes
Cl1B Ta2 Cl2B 177.46(5) . . yes
C1B O1B Ta2 151.1(3) . . ?
C17B O2B Ta2 152.3(3) . . ?
O1B C1B C6B 116.8(5) . . ?
O1B C1B C2B 120.8(5) . . ?
C6B C1B C2B 122.3(5) . . ?
C3B C2B C1B 116.6(5) . . ?
C3B C2B C19B 120.8(5) . . ?
C1B C2B C19B 122.5(5) . . ?
C4B C3B C2B 123.4(6) . . ?
C5B C4B C3B 117.4(5) . . ?
C5B C4B C23B 123.0(5) . . ?
C3B C4B C23B 119.6(5) . . ?
C4B C5B C6B 122.1(5) . . ?
C5B C6B C1B 118.2(5) . . ?
C5B C6B C7B 119.9(5) . . ?
C1B C6B C7B 121.7(5) . . ?
C8B C7B C18B 117.6(5) . . ?
C8B C7B C6B 119.2(5) . . ?
C18B C7B C6B 123.3(5) . . ?
C9B C8B C7B 121.1(6) . . ?
C8B C9B C10B 120.4(6) . . ?
C11B C10B C9B 120.6(6) . . ?
C10B C11B C18B 118.3(5) . . ?
C10B C11B C12B 119.3(5) . . ?
C18B C11B C12B 122.4(5) . . ?
C13B C12B C17B 116.7(5) . . ?
C13B C12B C11B 121.1(5) . . ?
C17B C12B C11B 122.1(5) . . ?
C14B C13B C12B 122.8(5) . . ?
C15B C14B C13B 117.1(5) . . ?
C15B C14B C27B 121.7(5) . . ?
C13B C14B C27B 121.0(5) . . ?
C14B C15B C16B 123.9(5) . . ?
C15B C16B C17B 116.8(5) . . ?
C15B C16B C31B 122.0(5) . . ?
C17B C16B C31B 121.1(5) . . ?
O2B C17B C16B 120.8(5) . . ?
O2B C17B C12B 116.6(5) . . ?
C16B C17B C12B 122.4(5) . . ?
C7B C18B C11B 122.0(5) . . ?
C20B C19B C2B 110.5(5) . . ?
C20B C19B C21B 107.5(5) . . ?
C2B C19B C21B 112.0(5) . . ?
C20B C19B C22B 110.4(5) . . ?
C2B C19B C22B 109.4(4) . . ?
C21B C19B C22B 107.0(5) . . ?
C24B C23B C26B 109.8(6) . . ?
C24B C23B C25B 109.3(6) . . ?
C26B C23B C25B 105.6(5) . . ?
C24B C23B C4B 112.0(5) . . ?
C26B C23B C4B 111.3(5) . . ?
C25B C23B C4B 108.6(4) . . ?
C28B C27B C29B 111.1(7) . . ?
C28B C27B C30B 107.3(6) . . ?
C29B C27B C30B 108.0(6) . . ?
C28B C27B C14B 110.9(5) . . ?
C29B C27B C14B 108.8(5) . . ?
C30B C27B C14B 110.7(5) . . ?
C32B C31B C34B 107.1(5) . . ?
C32B C31B C33B 107.2(5) . . ?
C34B C31B C33B 110.1(5) . . ?
C32B C31B C16B 112.0(5) . . ?
C34B C31B C16B 109.9(4) . . ?
C33B C31B C16B 110.5(5) . . ?
C3C C1C C2C 120.4(10) 2_666 . ?
C3C C2C C1C 119.6(10) . . ?
C1C C3C C2C 120.1(11) 2_666 . ?
C2D C1D C3D 120.6(9) . 2_675 ?
C1D C2D C3D 118.8(9) . . ?
C1D C3D C2D 120.6(9) 2_675 . ?
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 O1A 1.876(4) . yes
Ta1 O2A 1.859(4) . yes
Ta1 C35A 2.147(4) . yes
Ta1 Cl1A 2.3511(14) . yes
Ta1 Cl2A 2.3782(14) . yes
O1A C1A 1.365(6) . ?
O2A C17A 1.400(6) . ?
C1A C2A 1.392(8) . ?
C1A C6A 1.407(7) . ?
C2A C3A 1.397(8) . ?
C2A C19A 1.544(7) . ?
C3A C4A 1.381(7) . ?
C4A C5A 1.389(8) . ?
C4A C23A 1.536(8) . ?
C5A C6A 1.404(8) . ?
C6A C7A 1.490(8) . ?
C7A C8A 1.380(7) . ?
C7A C18A 1.394(8) . ?
C8A C9A 1.380(8) . ?
C9A C10A 1.379(8) . ?
C10A C11A 1.403(8) . ?
C11A C18A 1.406(8) . ?
C11A C12A 1.487(8) . ?
C12A C17A 1.393(7) . ?
C12A C13A 1.398(7) . ?
C13A C14A 1.376(8) . ?
C14A C15A 1.396(8) . ?
C14A C27A 1.539(7) . ?
C15A C16A 1.396(7) . ?
C16A C17A 1.415(8) . ?
C16A C31A 1.523(8) . ?
C19A C20A 1.537(8) . ?
C19A C22A 1.530(7) . ?
C19A C21A 1.538(8) . ?
C23A C26A 1.512(8) . ?
C23A C24A 1.541(9) . ?
C23A C25A 1.501(8) . ?
C27A C30A 1.490(8) . ?
C27A C29A 1.540(8) . ?
C27A C28A 1.561(8) . ?
C31A C33A 1.534(8) . ?
C31A C32A 1.531(8) . ?
C31A C34A 1.550(8) . ?
Ta2 O2B 1.852(4) . yes
Ta2 O1B 1.870(3) . yes
Ta2 C35B 2.156(4) . yes
Ta2 Cl1B 2.3471(14) . yes
Ta2 Cl2B 2.3755(14) . yes
O1B C1B 1.359(6) . ?
O2B C17B 1.383(7) . ?
C1B C6B 1.404(7) . ?
C1B C2B 1.395(8) . ?
C2B C3B 1.398(7) . ?
C2B C19B 1.549(7) . ?
C3B C4B 1.403(8) . ?
C4B C5B 1.384(8) . ?
C4B C23B 1.526(7) . ?
C5B C6B 1.398(7) . ?
C6B C7B 1.470(8) . ?
C7B C8B 1.399(8) . ?
C7B C18B 1.400(8) . ?
C8B C9B 1.373(8) . ?
C9B C10B 1.391(8) . ?
C10B C11B 1.386(8) . ?
C11B C18B 1.402(8) . ?
C11B C12B 1.469(8) . ?
C12B C13B 1.410(8) . ?
C12B C17B 1.414(7) . ?
C13B C14B 1.378(8) . ?
C14B C15B 1.388(7) . ?
C14B C27B 1.537(8) . ?
C15B C16B 1.389(8) . ?
C16B C17B 1.390(8) . ?
C16B C31B 1.545(7) . ?
C19B C20B 1.525(8) . ?
C19B C21B 1.539(8) . ?
C19B C22B 1.540(7) . ?
C23B C24B 1.485(9) . ?
C23B C26B 1.550(9) . ?
C23B C25B 1.547(8) . ?
C27B C28B 1.497(8) . ?
C27B C29B 1.490(8) . ?
C27B C30B 1.539(9) . ?
C31B C32B 1.521(8) . ?
C31B C34B 1.542(7) . ?
C31B C33B 1.544(8) . ?
C1C C3C 1.345(14) 2_666 ?
C1C C2C 1.373(14) . ?
C2C C3C 1.365(14) . ?
C3C C1C 1.345(14) 2_666 ?
C1D C2D 1.370(13) . ?
C1D C3D 1.334(13) 2_675 ?
C2D C3D 1.343(13) . ?
C3D C1D 1.334(13) 2_675 ?
