#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:57:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179712 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/14/7001485.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_7001485
loop_
_publ_author_name
'Neshat, Abdollah'
'Seambos, Cheryl L.'
'Beck, John F.'
'Schmidt, Joseph A. R.'
_publ_section_title
;
 Mono-anionic acetophenone imine ligands: synthesis, ortho-lithiation
 and first examples of group (v) metal complexes
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4987
_journal_page_last               5000
_journal_paper_doi               10.1039/b903836a
_journal_year                    2009
_chemical_formula_sum            'C68 H81 Cl N3 O4 Ta'
_chemical_formula_weight         1220.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.180(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.5332(8)
_cell_length_b                   14.7874(6)
_cell_length_c                   39.729(2)
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.20
_cell_volume                     11908.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       ω-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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            66517
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.692
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         14845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+58.6716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                12324
_reflns_number_total             14845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903836a.txt
_cod_data_source_block           (1)2Ta(N-2,6-iPr2C6H3)Cl_(23)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        11908.6(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7001485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.842254(7) 0.012409(9) 0.871921(3) 0.01727(5) Uani 1 1 d . . .
Cl1 Cl 0.88480(4) 0.10952(6) 0.91737(2) 0.02632(18) Uani 1 1 d . . .
O1 O 0.72982(14) -0.0470(2) 0.79118(7) 0.0324(6) Uani 1 1 d . . .
O2 O 0.65909(15) -0.1652(2) 0.77601(7) 0.0381(7) Uani 1 1 d . . .
O3 O 0.90375(14) 0.0713(2) 0.79455(7) 0.0339(6) Uani 1 1 d . . .
O4 O 0.85489(19) 0.1278(3) 0.74295(8) 0.0579(11) Uani 1 1 d . . .
N1 N 0.91602(14) -0.02396(19) 0.85748(7) 0.0201(6) Uani 1 1 d . . .
N2 N 0.84462(14) -0.10401(19) 0.91273(7) 0.0191(6) Uani 1 1 d . . .
N3 N 0.73777(14) 0.0960(2) 0.87784(7) 0.0209(6) Uani 1 1 d . . .
C1 C 0.97180(17) -0.0442(2) 0.84292(9) 0.0219(7) Uani 1 1 d . A .
C2 C 1.03055(19) 0.0058(3) 0.85264(10) 0.0304(8) Uani 1 1 d . . .
C3 C 1.0845(2) -0.0157(3) 0.83711(11) 0.0388(10) Uani 1 1 d . . .
H3A H 1.1234 0.0168 0.8429 0.047 Uiso 1 1 calc R . .
C4 C 1.0818(2) -0.0836(3) 0.81343(12) 0.0409(11) Uani 1 1 d . . .
H4A H 1.1187 -0.0967 0.8034 0.049 Uiso 1 1 calc R . .
C5 C 1.0248(2) -0.1323(3) 0.80449(11) 0.0377(10) Uani 1 1 d . A .
H5A H 1.0236 -0.1785 0.7885 0.045 Uiso 1 1 calc R . .
C6 C 0.9689(2) -0.1141(3) 0.81887(10) 0.0295(8) Uani 1 1 d . . .
C7 C 1.0340(2) 0.0788(3) 0.87920(12) 0.0393(10) Uani 1 1 d . . .
H7A H 1.0034 0.0624 0.8948 0.047 Uiso 1 1 calc R . .
C8 C 1.1025(2) 0.0915(4) 0.90074(12) 0.0479(12) Uani 1 1 d . . .
H8A H 1.1171 0.0352 0.9114 0.072 Uiso 1 1 calc R . .
H8B H 1.1001 0.1364 0.9179 0.072 Uiso 1 1 calc R . .
H8C H 1.1332 0.1107 0.8863 0.072 Uiso 1 1 calc R . .
C9 C 1.0104(3) 0.1674(4) 0.86242(15) 0.0573(14) Uani 1 1 d . . .
H9A H 0.9677 0.1590 0.8490 0.086 Uiso 1 1 calc R . .
H9B H 1.0409 0.1871 0.8480 0.086 Uiso 1 1 calc R . .
H9C H 1.0078 0.2121 0.8796 0.086 Uiso 1 1 calc R . .
C10 C 0.9063(2) -0.1672(4) 0.80817(12) 0.0504(14) Uani 1 1 d . A 1
H10A H 0.8749 -0.1567 0.8239 0.060 Uiso 1 1 calc R A 1
C10A C 0.9060 -0.1668 0.8083 0.049 Uani 0.00 1 d P A 2
C11 C 0.8754(3) -0.1499(4) 0.77291(18) 0.079(2) Uani 1 1 d . . .
H11A H 0.8621 -0.0877 0.7706 0.119 Uiso 1 1 calc R A 1
H11B H 0.8375 -0.1881 0.7672 0.119 Uiso 1 1 calc R A 1
H11C H 0.9065 -0.1625 0.7578 0.119 Uiso 1 1 calc R A 1
C12B C 0.8968(8) -0.2509(9) 0.8189(3) 0.080(5) Uani 0.50 1 d P A 2
H12D H 0.8614 -0.2513 0.8320 0.120 Uiso 0.50 1 calc PR A 2
H12E H 0.9365 -0.2719 0.8328 0.120 Uiso 0.50 1 calc PR A 2
H12F H 0.8860 -0.2900 0.7995 0.120 Uiso 0.50 1 calc PR A 2
C12 C 0.9289(6) -0.2773(7) 0.8085(3) 0.042(3) Uani 0.50 1 d P A 1
H12A H 0.8906 -0.3143 0.8020 0.064 Uiso 0.50 1 calc PR A 1
H12B H 0.9499 -0.2938 0.8311 0.064 Uiso 0.50 1 calc PR A 1
H12C H 0.9592 -0.2863 0.7927 0.064 Uiso 0.50 1 calc PR A 1
C13 C 0.77407(16) -0.0988(2) 0.84989(9) 0.0190(7) Uani 1 1 d . . .
C14 C 0.73428(18) -0.1064(2) 0.81844(9) 0.0240(7) Uani 1 1 d . . .
C15 C 0.69213(19) -0.1785(3) 0.80832(10) 0.0287(8) Uani 1 1 d . . .
C16 C 0.6872(2) -0.2517(3) 0.82876(11) 0.0344(9) Uani 1 1 d . . .
H16A H 0.6592 -0.3000 0.8218 0.041 Uiso 1 1 calc R . .
C17 C 0.72689(19) -0.2494(3) 0.86063(10) 0.0288(8) Uani 1 1 d . . .
H17A H 0.7261 -0.2979 0.8754 0.035 Uiso 1 1 calc R . .
C18 C 0.76785(17) -0.1758(2) 0.87084(9) 0.0224(7) Uani 1 1 d . . .
C19 C 0.6727(2) -0.0725(3) 0.76881(11) 0.0441(11) Uani 1 1 d . . .
H19A H 0.6796 -0.0663 0.7453 0.053 Uiso 1 1 calc R . .
H19B H 0.6358 -0.0344 0.7722 0.053 Uiso 1 1 calc R . .
C20 C 0.80814(17) -0.1744(2) 0.90483(9) 0.0221(7) Uani 1 1 d . . .
C21 C 0.8044(2) -0.2531(3) 0.92855(10) 0.0311(9) Uani 1 1 d . . .
H21A H 0.8331 -0.2422 0.9497 0.047 Uiso 1 1 calc R . .
H21B H 0.8179 -0.3073 0.9183 0.047 Uiso 1 1 calc R . .
H21C H 0.7599 -0.2599 0.9327 0.047 Uiso 1 1 calc R . .
C22 C 0.89241(17) -0.1079(2) 0.94436(9) 0.0221(7) Uani 1 1 d . . .
C23 C 0.87675(18) -0.0726(3) 0.97473(9) 0.0245(7) Uani 1 1 d . . .
C24 C 0.9234(2) -0.0796(3) 1.00413(10) 0.0318(9) Uani 1 1 d . . .
H24A H 0.9138 -0.0560 1.0245 0.038 Uiso 1 1 calc R . .
C25 C 0.9834(2) -0.1204(3) 1.00381(10) 0.0365(10) Uani 1 1 d . . .
H25A H 1.0140 -0.1242 1.0237 0.044 Uiso 1 1 calc R . .
C26 C 0.99785(19) -0.1559(3) 0.97370(11) 0.0323(9) Uani 1 1 d . . .
H26A H 1.0383 -0.1841 0.9737 0.039 Uiso 1 1 calc R . .
C27 C 0.95341(18) -0.1506(2) 0.94337(9) 0.0239(7) Uani 1 1 d . . .
C28 C 0.97285(19) -0.1923(3) 0.91135(10) 0.0279(8) Uani 1 1 d . . .
H28A H 0.9426 -0.1696 0.8916 0.033 Uiso 1 1 calc R . .
C29 C 0.9675(2) -0.2957(3) 0.91179(12) 0.0384(10) Uani 1 1 d . . .
H29A H 0.9234 -0.3128 0.9143 0.058 Uiso 1 1 calc R . .
H29B H 0.9980 -0.3194 0.9306 0.058 Uiso 1 1 calc R . .
H29C H 0.9777 -0.3198 0.8908 0.058 Uiso 1 1 calc R . .
C30 C 1.0430(2) -0.1662(3) 0.90702(12) 0.0395(10) Uani 1 1 d . . .
H30A H 1.0468 -0.1015 0.9066 0.059 Uiso 1 1 calc R . .
H30B H 1.0528 -0.1908 0.8860 0.059 Uiso 1 1 calc R . .
H30C H 1.0736 -0.1899 0.9257 0.059 Uiso 1 1 calc R . .
C31 C 0.8102(2) -0.0309(3) 0.97755(10) 0.0328(9) Uani 1 1 d . . .
H31A H 0.7856 -0.0226 0.9545 0.039 Uiso 1 1 calc R . .
C32 C 0.8180(2) 0.0615(3) 0.99523(11) 0.0407(10) Uani 1 1 d . . .
H32A H 0.8429 0.1009 0.9829 0.061 Uiso 1 1 calc R . .
H32B H 0.8408 0.0542 1.0181 0.061 Uiso 1 1 calc R . .
H32C H 0.7752 0.0872 0.9957 0.061 Uiso 1 1 calc R . .
C33 C 0.7698(2) -0.0935(4) 0.99754(13) 0.0509(13) Uani 1 1 d . . .
H33A H 0.7641 -0.1513 0.9865 0.076 Uiso 1 1 calc R . .
H33B H 0.7273 -0.0669 0.9982 0.076 Uiso 1 1 calc R . .
H33C H 0.7927 -0.1011 1.0204 0.076 Uiso 1 1 calc R . .
C34 C 0.81067(18) 0.0940(2) 0.82607(9) 0.0235(7) Uani 1 1 d . . .
C35 C 0.8417(2) 0.1012(3) 0.79781(10) 0.0278(8) Uani 1 1 d . . .
C36 C 0.8138(3) 0.1375(3) 0.76685(11) 0.0443(12) Uani 1 1 d . . .
C37 C 0.7517(3) 0.1720(4) 0.76173(12) 0.0572(16) Uani 1 1 d . . .
H37A H 0.7324 0.1948 0.7407 0.069 Uiso 1 1 calc R . .
C38 C 0.7184(2) 0.1715(3) 0.78969(11) 0.0453(12) Uani 1 1 d . . .
H38A H 0.6764 0.1968 0.7876 0.054 Uiso 1 1 calc R . .
C39 C 0.7465(2) 0.1339(3) 0.82064(9) 0.0286(8) Uani 1 1 d . . .
C40 C 0.9156(2) 0.0985(3) 0.76187(11) 0.0416(11) Uani 1 1 d . . .
H40A H 0.9330 0.0482 0.7504 0.050 Uiso 1 1 calc R . .
H40B H 0.9476 0.1473 0.7640 0.050 Uiso 1 1 calc R . .
C41 C 0.71052(19) 0.1350(3) 0.84996(10) 0.0276(8) Uani 1 1 d . . .
C42 C 0.6455(2) 0.1841(3) 0.84579(11) 0.0400(11) Uani 1 1 d . . .
H42A H 0.6271 0.1794 0.8665 0.060 Uiso 1 1 calc R . .
H42B H 0.6156 0.1575 0.8274 0.060 Uiso 1 1 calc R . .
H42C H 0.6522 0.2466 0.8409 0.060 Uiso 1 1 calc R . .
C43 C 0.70657(17) 0.1102(2) 0.90779(9) 0.0225(7) Uani 1 1 d . . .
C44 C 0.66330(17) 0.0446(3) 0.91714(10) 0.0251(7) Uani 1 1 d . . .
C45 C 0.63175(18) 0.0619(3) 0.94488(10) 0.0276(8) Uani 1 1 d . . .
H45A H 0.6029 0.0190 0.9513 0.033 Uiso 1 1 calc R . .
C46 C 0.64224(19) 0.1413(3) 0.96308(10) 0.0293(8) Uani 1 1 d . . .
H46A H 0.6205 0.1518 0.9815 0.035 Uiso 1 1 calc R . .
C47 C 0.68504(19) 0.2048(3) 0.95390(10) 0.0274(8) Uani 1 1 d . . .
H47A H 0.6925 0.2576 0.9666 0.033 Uiso 1 1 calc R . .
C48 C 0.71763(17) 0.1922(2) 0.92595(9) 0.0237(7) Uani 1 1 d . . .
C49 C 0.76070(19) 0.2685(3) 0.91621(10) 0.0274(8) Uani 1 1 d . . .
H49A H 0.7831 0.2471 0.8977 0.033 Uiso 1 1 calc R . .
C50 C 0.8133(2) 0.2980(3) 0.94606(11) 0.0353(9) Uani 1 1 d . . .
H50A H 0.8401 0.2470 0.9543 0.053 Uiso 1 1 calc R . .
H50B H 0.7922 0.3215 0.9641 0.053 Uiso 1 1 calc R . .
H50C H 0.8406 0.3441 0.9385 0.053 Uiso 1 1 calc R . .
C51 C 0.7195(2) 0.3525(3) 0.90354(12) 0.0384(10) Uani 1 1 d . . .
H51A H 0.6863 0.3359 0.8847 0.058 Uiso 1 1 calc R . .
H51B H 0.7478 0.3978 0.8963 0.058 Uiso 1 1 calc R . .
H51C H 0.6987 0.3760 0.9217 0.058 Uiso 1 1 calc R . .
C52 C 0.6490(2) -0.0421(3) 0.89664(11) 0.0329(9) Uani 1 1 d . . .
H52A H 0.6887 -0.0563 0.8868 0.040 Uiso 1 1 calc R . .
C53 C 0.6358(2) -0.1231(3) 0.91822(13) 0.0453(11) Uani 1 1 d . . .
H53A H 0.6715 -0.1299 0.9368 0.068 Uiso 1 1 calc R . .
H53B H 0.6321 -0.1767 0.9044 0.068 Uiso 1 1 calc R . .
H53C H 0.5954 -0.1137 0.9270 0.068 Uiso 1 1 calc R . .
C54 C 0.5930(3) -0.0312(4) 0.86713(15) 0.0679(17) Uani 1 1 d . . .
H54A H 0.6017 0.0198 0.8535 0.102 Uiso 1 1 calc R . .
H54B H 0.5525 -0.0215 0.8758 0.102 Uiso 1 1 calc R . .
H54C H 0.5893 -0.0849 0.8534 0.102 Uiso 1 1 calc R . .
C84 C 0.4455(8) 0.1203(10) 1.0002(4) 0.056(4) Uiso 0.50 1 d P B -1
H84A H 0.4203 0.1726 0.9997 0.067 Uiso 0.50 1 calc PR B -1
C85 C 0.4258(7) 0.0317(9) 0.9779(3) 0.069(3) Uiso 0.50 1 d P B -1
H85A H 0.3826 0.0272 0.9632 0.083 Uiso 0.50 1 d P C -1
C86 C 0.5239(6) -0.0419(8) 1.0016(3) 0.053(3) Uiso 0.50 1 d P B -1
C87 C 0.5707(9) -0.1074(12) 1.0073(5) 0.078(5) Uiso 0.50 1 d P B -1
H87A H 0.5572 -0.1586 0.9931 0.116 Uiso 0.50 1 calc PR B -1
H87B H 0.5764 -0.1254 1.0308 0.116 Uiso 0.50 1 calc PR B -1
H87C H 0.6117 -0.0844 1.0021 0.116 Uiso 0.50 1 calc PR B -1
C88 C 0.5037(6) 0.1073(8) 1.0197(3) 0.059(3) Uiso 0.50 1 d P B -1
H88A H 0.5207 0.1548 1.0337 0.071 Uiso 0.50 1 calc PR B -1
C89 C 0.5374(3) 0.0374(4) 1.02075(15) 0.0590(14) Uiso 1 1 d . B -1
H89A H 0.5765 0.0376 1.0362 0.071 Uiso 1 1 calc R B -1
C90 C 0.6860(8) 0.0426(12) 0.6567(4) 0.093(5) Uiso 0.50 1 d P D 1
H90A H 0.6931 0.1022 0.6508 0.111 Uiso 0.50 1 calc PR D 1
C91 C 0.7231(8) -0.0966(11) 0.6839(4) 0.090(4) Uiso 0.50 1 d P D 1
H91A H 0.7524 -0.1345 0.6975 0.108 Uiso 0.50 1 calc PR D 1
C92 C 0.6311(6) -0.0899(8) 0.6400(3) 0.054(3) Uiso 0.50 1 d P D 1
C93 C 0.6369(5) -0.1639(8) 0.6466(3) 0.050(2) Uiso 0.50 1 d P E 2
H93A H 0.6360 -0.2266 0.6482 0.060 Uiso 0.50 1 calc PR E 2
C94 C 0.5984(5) -0.0246(7) 0.6201(3) 0.050(2) Uiso 0.50 1 d P E 2
H94A H 0.5723 0.0117 0.6043 0.060 Uiso 0.50 1 calc PR E 2
C95 C 0.6887(5) -0.0265(7) 0.6669(3) 0.045(2) Uiso 0.50 1 d P E 2
C96 C 0.7352(5) 0.0098(6) 0.6858(3) 0.116(3) Uiso 1 1 d . D 1
H96A H 0.7652 0.0427 0.7011 0.139 Uiso 0.50 1 calc PR D 1
C97 C 0.5855(4) -0.1236(5) 0.6197(2) 0.089(2) Uiso 1 1 d . D 1
H97A H 0.5909 -0.1881 0.6193 0.134 Uiso 0.50 1 calc PR D 1
H97B H 0.5864 -0.0997 0.5973 0.134 Uiso 0.50 1 calc PR D 1
H97C H 0.5441 -0.1093 0.6266 0.134 Uiso 0.50 1 calc PR D 1
C98 C 0.6787(3) -0.1283(4) 0.66604(16) 0.0657(16) Uiso 1 1 d . D 1
H98A H 0.6733 -0.1899 0.6693 0.079 Uiso 0.50 1 calc PR D 1
C99 C 0.6430(3) 0.0117(4) 0.64066(18) 0.0692(17) Uiso 1 1 d . D 1
H99A H 0.6130 0.0489 0.6271 0.083 Uiso 0.50 1 calc PR D 1
C96A C 0.7370 0.0113 0.6867 0.112 Uiso 0.00 1 d P E 2
H96B H 0.7223 0.0670 0.6953 0.169 Uiso 0.50 1 calc PR E 2
H96C H 0.7722 0.0235 0.6740 0.169 Uiso 0.50 1 calc PR E 2
H96D H 0.7527 -0.0284 0.7053 0.169 Uiso 0.50 1 calc PR E 2
C97A C 0.5843 -0.1249 0.6192 0.088 Uiso 0.00 1 d P E 2
H97D H 0.5511 -0.1557 0.6051 0.106 Uiso 0.50 1 calc PR E 2
C98A C 0.6789 -0.1295 0.6664 0.066 Uiso 0.00 1 d P E 2
H98B H 0.7065 -0.1653 0.6818 0.079 Uiso 0.50 1 calc PR E 2
C99A C 0.6427 0.0131 0.6406 0.069 Uiso 0.00 1 d P E 2
H99B H 0.6458 0.0755 0.6383 0.083 Uiso 0.50 1 calc PR E 2
C1T C 0.4926(5) -0.0837(7) 0.7652(2) 0.036(2) Uiso 0.50 1 d P F -1
C2T C 0.4943(7) 0.0047(9) 0.7692(4) 0.067(3) Uiso 0.50 1 d P F -1
H2TA H 0.4849 0.0302 0.7893 0.080 Uiso 0.50 1 calc PR F -1
C3T C 0.5108(7) 0.0621(9) 0.7423(4) 0.072(4) Uiso 0.50 1 d P F -1
H3TA H 0.5122 0.1248 0.7442 0.087 Uiso 0.50 1 calc PR F -1
C4T C 0.5242(7) 0.0178(9) 0.7135(4) 0.072(3) Uiso 0.50 1 d P F -1
H4TA H 0.5350 0.0534 0.6959 0.086 Uiso 0.50 1 calc PR F -1
C5T C 0.5231(6) -0.0709(9) 0.7089(3) 0.068(3) Uiso 0.50 1 d P F -1
H5TA H 0.5330 -0.0964 0.6889 0.081 Uiso 0.50 1 calc PR F -1
C6T C 0.4761(7) -0.1498(9) 0.7913(3) 0.074(4) Uiso 0.50 1 d P F -1
H6TA H 0.4672 -0.1175 0.8110 0.110 Uiso 0.50 1 calc PR F -1
H6TB H 0.5127 -0.1900 0.7977 0.110 Uiso 0.50 1 calc PR F -1
H6TC H 0.4379 -0.1841 0.7818 0.110 Uiso 0.50 1 calc PR F -1
C7T C 0.5069(5) -0.1231(8) 0.7345(3) 0.045(2) Uiso 0.50 1 d P F -1
H7TA H 0.5051 -0.1856 0.7319 0.054 Uiso 0.50 1 calc PR F -1
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'
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
N1 Ta1 C34 93.01(13) . . ?
N1 Ta1 C13 99.34(12) . . ?
C34 Ta1 C13 89.76(13) . . ?
N1 Ta1 N2 94.33(12) . . ?
C34 Ta1 N2 160.41(12) . . ?
C13 Ta1 N2 71.13(11) . . ?
N1 Ta1 Cl1 101.50(10) . . ?
C34 Ta1 Cl1 108.93(10) . . ?
C13 Ta1 Cl1 151.02(9) . . ?
N2 Ta1 Cl1 87.35(7) . . ?
N1 Ta1 N3 162.98(12) . . ?
C34 Ta1 N3 70.39(12) . . ?
C13 Ta1 N3 84.74(11) . . ?
N2 Ta1 N3 102.61(10) . . ?
Cl1 Ta1 N3 81.20(7) . . ?
C14 O1 C19 105.6(3) . . ?
C15 O2 C19 104.0(3) . . ?
C35 O3 C40 107.0(3) . . ?
C36 O4 C40 104.5(3) . . ?
C1 N1 Ta1 172.7(3) . . ?
C20 N2 C22 117.3(3) . . ?
C20 N2 Ta1 118.3(2) . . ?
C22 N2 Ta1 123.7(2) . . ?
C41 N3 C43 116.7(3) . . ?
C41 N3 Ta1 113.4(2) . . ?
C43 N3 Ta1 129.8(2) . . ?
N1 C1 C6 119.5(3) . . ?
N1 C1 C2 119.6(3) . . ?
C6 C1 C2 120.8(3) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 C7 121.6(4) . . ?
C1 C2 C7 120.7(3) . . ?
C4 C3 C2 121.7(4) . . ?
C3 C4 C5 120.0(4) . . ?
C4 C5 C6 121.2(4) . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C10 120.4(4) . . ?
C1 C6 C10 121.1(3) . . ?
C5 C6 C10A 120.8(3) . . ?
C1 C6 C10A 120.7(3) . . ?
C10 C6 C10A 0.39(19) . . ?
C2 C7 C9 109.7(4) . . ?
C2 C7 C8 114.5(4) . . ?
C9 C7 C8 109.9(4) . . ?
C11 C10 C6 113.4(4) . . ?
C11 C10 C12 104.7(6) . . ?
C6 C10 C12 106.1(5) . . ?
C12B C10A C11 113.7(6) . . ?
C12B C10A C6 123.4(7) . . ?
C11 C10A C6 113.2(3) . . ?
C10 C11 C10A 0.4(2) . . ?
C14 C13 C18 111.5(3) . . ?
C14 C13 Ta1 130.7(3) . . ?
C18 C13 Ta1 117.7(2) . . ?
C13 C14 O1 127.6(3) . . ?
C13 C14 C15 125.0(4) . . ?
O1 C14 C15 107.4(3) . . ?
O2 C15 C16 126.8(4) . . ?
O2 C15 C14 110.7(4) . . ?
C16 C15 C14 122.5(4) . . ?
C15 C16 C17 115.6(4) . . ?
C16 C17 C18 121.5(4) . . ?
C17 C18 C13 123.9(3) . . ?
C17 C18 C20 120.2(3) . . ?
C13 C18 C20 115.8(3) . . ?
O1 C19 O2 107.4(3) . . ?
N2 C20 C18 117.0(3) . . ?
N2 C20 C21 123.8(3) . . ?
C18 C20 C21 119.2(3) . . ?
C23 C22 C27 121.3(3) . . ?
C23 C22 N2 120.7(3) . . ?
C27 C22 N2 118.0(3) . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 C31 118.4(3) . . ?
C22 C23 C31 123.2(3) . . ?
C25 C24 C23 121.5(4) . . ?
C24 C25 C26 119.5(4) . . ?
C25 C26 C27 121.7(4) . . ?
C26 C27 C22 117.7(3) . . ?
C26 C27 C28 118.5(3) . . ?
C22 C27 C28 123.9(3) . . ?
C27 C28 C30 111.7(3) . . ?
C27 C28 C29 111.5(3) . . ?
C30 C28 C29 108.9(3) . . ?
C23 C31 C32 111.5(3) . . ?
C23 C31 C33 111.0(4) . . ?
C32 C31 C33 108.9(4) . . ?
C35 C34 C39 112.3(3) . . ?
C35 C34 Ta1 127.1(3) . . ?
C39 C34 Ta1 119.7(3) . . ?
O3 C35 C36 107.5(3) . . ?
O3 C35 C34 127.4(3) . . ?
C36 C35 C34 125.1(4) . . ?
C37 C36 O4 126.9(4) . . ?
C37 C36 C35 121.7(4) . . ?
O4 C36 C35 111.2(4) . . ?
C36 C37 C38 116.5(4) . . ?
C39 C38 C37 121.3(4) . . ?
C38 C39 C34 122.9(4) . . ?
C38 C39 C41 120.3(4) . . ?
C34 C39 C41 116.8(3) . . ?
O3 C40 O4 107.9(3) . . ?
N3 C41 C39 117.9(3) . . ?
N3 C41 C42 124.3(3) . . ?
C39 C41 C42 117.7(3) . . ?
C44 C43 C48 121.0(3) . . ?
C44 C43 N3 119.8(3) . . ?
C48 C43 N3 119.1(3) . . ?
C45 C44 C43 118.5(4) . . ?
C45 C44 C52 120.3(3) . . ?
C43 C44 C52 121.1(3) . . ?
C46 C45 C44 121.3(4) . . ?
C47 C46 C45 119.7(4) . . ?
C46 C47 C48 121.8(4) . . ?
C47 C48 C43 117.5(3) . . ?
C47 C48 C49 118.4(3) . . ?
C43 C48 C49 124.1(3) . . ?
C48 C49 C50 112.4(3) . . ?
C48 C49 C51 111.7(3) . . ?
C50 C49 C51 107.7(3) . . ?
C54 C52 C53 109.8(4) . . ?
C54 C52 C44 112.4(4) . . ?
C53 C52 C44 113.4(4) . . ?
C88 C84 C85 109.2(12) . . ?
C87 C86 C89 115.6(12) . . ?
C89 C88 C84 125.8(12) . . ?
C88 C89 C86 128.1(9) . . ?
C99 C90 C96 134.0(17) . . ?
C98 C91 C96 122.0(14) . . ?
C97 C92 C98 132.3(10) . . ?
C97 C92 C99 120.7(10) . . ?
C98 C92 C99 106.9(8) . . ?
C98A C93 C97A 132.1(9) . . ?
C99A C94 C97A 124.7(8) . . ?
C96A C95 C99A 128.7(8) . . ?
C96A C95 C98A 121.7(7) . . ?
C99A C95 C98A 109.2(6) . . ?
C90 C96 C91 101.7(11) . . ?
C91 C98 C92 131.7(11) . . ?
C90 C99 C92 122.1(12) . . ?
C94 C97A C93 104.1(6) . . ?
C93 C98A C95 121.0(7) . . ?
C94 C99A C95 128.7(6) . . ?
C2T C1T C7T 120.3(10) . . ?
C2T C1T C6T 124.6(11) . . ?
C7T C1T C6T 115.2(9) . . ?
C1T C2T C3T 119.8(12) . . ?
C4T C3T C2T 115.7(13) . . ?
C5T C4T C3T 125.6(14) . . ?
C4T C5T C7T 117.4(14) . . ?
C5T C7T C1T 121.1(10) . . ?
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 N1 1.786(3) . ?
Ta1 C34 2.195(4) . ?
Ta1 C13 2.245(3) . ?
Ta1 N2 2.360(3) . ?
Ta1 Cl1 2.3627(9) . ?
Ta1 N3 2.519(3) . ?
O1 C14 1.385(4) . ?
O1 C19 1.406(5) . ?
O2 C15 1.367(5) . ?
O2 C19 1.435(6) . ?
O3 C35 1.374(5) . ?
O3 C40 1.417(5) . ?
O4 C36 1.374(5) . ?
O4 C40 1.418(6) . ?
N1 C1 1.396(4) . ?
N2 C20 1.292(5) . ?
N2 C22 1.467(4) . ?
N3 C41 1.294(5) . ?
N3 C43 1.454(4) . ?
C1 C6 1.401(5) . ?
C1 C2 1.415(5) . ?
C2 C3 1.388(6) . ?
C2 C7 1.504(6) . ?
C3 C4 1.371(6) . ?
C4 C5 1.373(6) . ?
C5 C6 1.387(5) . ?
C6 C10 1.510(6) . ?
C6 C10A 1.511(4) . ?
C7 C9 1.513(7) . ?
C7 C8 1.537(6) . ?
C10 C11 1.465(8) . ?
C10 C12 1.693(11) . ?
C10A C12B 1.336(12) . ?
C10A C11 1.467(6) . ?
C13 C14 1.384(5) . ?
C13 C18 1.428(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.367(6) . ?
C16 C17 1.393(6) . ?
C17 C18 1.395(5) . ?
C18 C20 1.467(5) . ?
C20 C21 1.506(5) . ?
C22 C23 1.399(5) . ?
C22 C27 1.408(5) . ?
C23 C24 1.392(5) . ?
C23 C31 1.520(5) . ?
C24 C25 1.372(6) . ?
C25 C26 1.381(6) . ?
C26 C27 1.393(5) . ?
C27 C28 1.524(5) . ?
C28 C30 1.528(6) . ?
C28 C29 1.533(6) . ?
C31 C32 1.533(6) . ?
C31 C33 1.545(6) . ?
C34 C35 1.381(5) . ?
C34 C39 1.429(5) . ?
C35 C36 1.380(6) . ?
C36 C37 1.359(7) . ?
C37 C38 1.394(6) . ?
C38 C39 1.388(5) . ?
C39 C41 1.476(5) . ?
C41 C42 1.506(5) . ?
C43 C44 1.404(5) . ?
C43 C48 1.411(5) . ?
C44 C45 1.388(5) . ?
C44 C52 1.523(6) . ?
C45 C46 1.377(6) . ?
C46 C47 1.375(6) . ?
C47 C48 1.397(5) . ?
C48 C49 1.520(5) . ?
C49 C50 1.535(5) . ?
C49 C51 1.542(6) . ?
C52 C54 1.514(7) . ?
C52 C53 1.522(6) . ?
C84 C88 1.329(18) . ?
C84 C85 1.60(2) . ?
C86 C87 1.36(2) . ?
C86 C89 1.400(12) . ?
C88 C89 1.241(12) . ?
C90 C99 1.103(16) . ?
C90 C96 1.491(19) . ?
C91 C98 1.161(16) . ?
C91 C96 1.592(17) . ?
C92 C97 1.240(12) . ?
C92 C98 1.423(13) . ?
C92 C99 1.522(13) . ?
C93 C98A 1.185(11) . ?
C93 C97A 1.520(11) . ?
C94 C99A 1.251(11) . ?
C94 C97A 1.511(10) . ?
C95 C96A 1.291(10) . ?
C95 C99A 1.420(10) . ?
C95 C98A 1.535(10) . ?
C1T C2T 1.316(16) . ?
C1T C7T 1.425(11) . ?
C1T C6T 1.501(16) . ?
C2T C3T 1.449(17) . ?
C3T C4T 1.382(19) . ?
C4T C5T 1.324(18) . ?
C5T C7T 1.361(16) . ?
