#------------------------------------------------------------------------------
#$Date: 2024-08-24 05:19:47 +0300 (Sat, 24 Aug 2024) $
#$Revision: 294213 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312591.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312591
loop_
_publ_author_name
'Bikzhanova, Galina A.'
'Guzei, Ilia A.'
_publ_section_title
;
 Coordination variety of phenyltetrazolato and dimethylamido ligands in
 dimeric Ti, Zr, and Ta complexes.
;
_journal_coeditor_code           EF3059
_journal_issue                   9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624007411
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'(C2 H8 N)2 [Ta2 (C7 H5 N4)8 (C2 H6 N1)2 O], 0.25C7 H8'
_chemical_formula_moiety
'2(C2 H8 N +), C60 H52 N34 O Ta2 2-, 0.25(C7 H8)'
_chemical_formula_sum            'C65.75 H70 N36 O Ta2'
_chemical_formula_weight         1742.47
_chemical_name_systematic
;
μ-Oxido-bis(μ-5-phenyltetrazolato-κ²N²:N³)\
bis[(dimethylamido)tris(5-phenyltetrazolato-κN²)tantalum(V)]
toluene 0.25-solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.06.15 svn.r5e56dd67 for OlexSys, GUI svn.r6981)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3830(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.5131(8)
_cell_length_b                   25.5101(9)
_cell_length_c                   26.7165(9)
_cell_measurement_reflns_used    91158
_cell_measurement_temperature    105
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.28
_cell_volume                     15041.8(9)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      105.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            173076
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.748
_diffrn_source                   'sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             1.6
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    2.975
_exptl_absorpt_correction_T_max  .5
_exptl_absorpt_correction_T_min  .4
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             6964
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.477
_refine_diff_density_min         -1.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1915
_refine_ls_number_reflns         29545
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0298P)²+35.7711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                25534
_reflns_number_total             29545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ef3059.cif
_cod_data_source_block           3
_cod_database_code               2312591
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.390
_shelx_estimated_absorpt_t_max   0.535
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta Ta1 0.78099(2) 0.94792(2) 0.79238(2) 0.01469(3) Uani d 1 . .
Ta Ta2 0.74252(2) 0.91178(2) 0.65793(2) 0.01519(3) Uani d 1 . .
O O1 0.76194(9) 0.90565(8) 0.73102(8) 0.0153(4) Uani d 1 . .
N N1 0.67073(12) 0.98108(11) 0.84250(11) 0.0193(6) Uani d 1 . .
N N2 0.69683(12) 0.94095(11) 0.82225(10) 0.0185(6) Uani d 1 . .
N N3 0.65957(13) 0.89992(12) 0.81262(13) 0.0275(7) Uani d 1 . .
N N4 0.60817(13) 0.91288(12) 0.82675(13) 0.0292(7) Uani d 1 . .
N N5 0.80972(12) 0.87098(12) 0.88725(11) 0.0213(6) Uani d 1 . .
N N6 0.78700(12) 0.87496(11) 0.83714(10) 0.0180(6) Uani d 1 . .
N N7 0.76471(13) 0.82945(12) 0.81798(11) 0.0242(6) Uani d 1 . .
N N8 0.77283(14) 0.79436(12) 0.85588(11) 0.0256(7) Uani d 1 . .
N N9 0.92147(12) 0.96424(11) 0.83791(11) 0.0197(6) Uani d 1 . .
N N10 0.87845(12) 0.92979(11) 0.81737(10) 0.0185(6) Uani d 1 . .
N N11 0.90236(13) 0.88290(12) 0.81292(12) 0.0251(6) Uani d 1 . .
N N12 0.96129(13) 0.88549(12) 0.83045(12) 0.0260(7) Uani d 1 . .
N N13 0.79424(12) 1.01515(11) 0.82530(10) 0.0184(6) Uani d 1 . .
N N14 0.86383(12) 1.02821(11) 0.74126(11) 0.0182(6) Uani d 1 . .
N N15 0.82675(12) 0.98755(11) 0.73422(10) 0.0167(6) Uani d 1 . .
N N16 0.81155(12) 0.97630(11) 0.68477(10) 0.0176(6) Uani d 1 . .
N N17 0.83841(12) 1.00968(11) 0.65811(11) 0.0193(6) Uani d 1 . .
N N18 0.67607(12) 1.03450(11) 0.74570(11) 0.0203(6) Uani d 1 . .
N N19 0.70844(12) 0.99327(11) 0.73745(11) 0.0186(6) Uani d 1 . .
N N20 0.69345(12) 0.97906(11) 0.68876(11) 0.0188(6) Uani d 1 . .
N N21 0.65025(12) 1.01033(11) 0.66414(11) 0.0211(6) Uani d 1 . .
N N22 0.60300(12) 0.90994(11) 0.60742(10) 0.0190(6) Uani d 1 . .
N N23 0.64588(12) 0.89017(11) 0.64458(11) 0.0191(6) Uani d 1 . .
N N24 0.62186(12) 0.86451(12) 0.67870(12) 0.0247(6) Uani d 1 . .
N N25 0.56221(12) 0.86681(12) 0.66476(11) 0.0243(6) Uani d 1 . .
N N26 0.72941(13) 0.79831(12) 0.60770(11) 0.0236(6) Uani d 1 . .
N N27 0.73978(12) 0.82504(11) 0.65197(10) 0.0196(6) Uani d 1 . .
N N28 0.76376(15) 0.79373(12) 0.69040(12) 0.0301(7) Uani d 1 . .
N N29 0.76860(16) 0.74581(12) 0.67199(12) 0.0304(7) Uani d 1 . .
N N30 0.84918(12) 0.90238(12) 0.59743(11) 0.0211(6) Uani d 1 . .
N N31 0.82797(12) 0.88601(11) 0.63810(11) 0.0187(6) Uani d 1 . .
N N32 0.86789(13) 0.85609(12) 0.66852(12) 0.0246(6) Uani d 1 . .
N N33 0.91654(13) 0.85224(12) 0.64756(12) 0.0266(7) Uani d 1 . .
N N34 0.72447(12) 0.95314(12) 0.59642(11) 0.0205(6) Uani d 1 . .
N N35 0.64569(13) 0.79255(12) 0.76311(12) 0.0268(7) Uani d 1 . .
H H35B 0.644289 0.810440 0.733436 0.032 Uiso calc 1 . .
H H35C 0.673368 0.808615 0.787768 0.032 Uiso calc 1 . .
N N36 0.88190(14) 0.78445(12) 0.76317(13) 0.0311(7) Uani d 1 . .
H H36B 0.880419 0.812398 0.784064 0.037 Uiso calc 1 . .
H H36C 0.856117 0.791043 0.733061 0.037 Uiso calc 1 . .
C C1 0.61626(14) 0.96213(13) 0.84464(12) 0.0195(7) Uani d 1 . .
C C2 0.56820(14) 0.99352(14) 0.86073(12) 0.0204(7) Uani d 1 . .
C C3 0.57101(15) 1.04780(14) 0.85999(13) 0.0224(7) Uani d 1 . .
H H3 0.605487 1.064580 0.851707 0.027 Uiso calc 1 . .
C C4 0.52421(16) 1.07772(15) 0.87116(14) 0.0268(8) Uani d 1 . .
H H4 0.526494 1.114895 0.870540 0.032 Uiso calc 1 . .
C C5 0.47382(16) 1.05329(16) 0.88331(14) 0.0297(8) Uani d 1 . .
H H5 0.441234 1.073736 0.890492 0.036 Uiso calc 1 . .
C C6 0.47103(16) 0.99914(16) 0.88496(14) 0.0281(8) Uani d 1 . .
H H6 0.436768 0.982611 0.893902 0.034 Uiso calc 1 . .
C C7 0.51796(15) 0.96864(15) 0.87366(13) 0.0229(7) Uani d 1 . .
H H7 0.515877 0.931468 0.874707 0.028 Uiso calc 1 . .
C C8 0.80033(14) 0.82073(14) 0.89758(13) 0.0205(7) Uani d 1 . .
C C9 0.81943(15) 0.79595(14) 0.94777(13) 0.0220(7) Uani d 1 . .
C C10 0.84377(16) 0.82556(15) 0.99044(14) 0.0269(8) Uani d 1 . .
H H10 0.847272 0.862496 0.987526 0.032 Uiso calc 1 . .
C C11 0.86302(17) 0.80141(16) 1.03735(14) 0.0297(8) Uani d 1 . .
H H11 0.879622 0.821912 1.066435 0.036 Uiso calc 1 . .
C C12 0.85821(17) 0.74792(16) 1.04203(14) 0.0294(8) Uani d 1 . .
H H12 0.871647 0.731461 1.074163 0.035 Uiso calc 1 . .
C C13 0.83370(18) 0.71835(16) 0.99966(15) 0.0321(9) Uani d 1 . .
H H13 0.830140 0.681445 1.002815 0.039 Uiso calc 1 . .
C C14 0.81423(17) 0.74206(15) 0.95251(15) 0.0293(8) Uani d 1 . .
H H14 0.797376 0.721452 0.923569 0.035 Uiso calc 1 . .
C C15 0.97205(15) 0.93540(14) 0.84566(13) 0.0206(7) Uani d 1 . .
C C16 1.03290(15) 0.95550(15) 0.86742(13) 0.0232(7) Uani d 1 . .
C C17 1.08101(16) 0.92040(16) 0.88275(14) 0.0270(8) Uani d 1 . .
H H17 1.074405 0.883665 0.879632 0.032 Uiso calc 1 . .
C C18 1.13812(17) 0.93985(18) 0.90245(16) 0.0370(10) Uani d 1 . .
H H18 1.170866 0.916180 0.912583 0.044 Uiso calc 1 . .
C C19 1.14842(18) 0.99319(19) 0.90767(17) 0.0405(10) Uani d 1 . .
H H19 1.187814 1.006031 0.921638 0.049 Uiso calc 1 . .
C C20 1.10103(18) 1.02764(18) 0.89243(18) 0.0412(10) Uani d 1 . .
H H20 1.107822 1.064323 0.895995 0.049 Uiso calc 1 . .
C C21 1.04357(17) 1.00893(16) 0.87193(16) 0.0323(9) Uani d 1 . .
H H21 1.011337 1.032886 0.860920 0.039 Uiso calc 1 . .
C C22 0.79369(17) 1.07116(14) 0.81602(14) 0.0264(8) Uani d 1 . .
H H22A 0.783033 1.077766 0.779200 0.040 Uiso calc 1 . .
H H22B 0.833925 1.085695 0.829656 0.040 Uiso calc 1 . .
H H22C 0.763752 1.087872 0.832926 0.040 Uiso calc 1 . .
C C23 0.80943(15) 1.00180(14) 0.88000(13) 0.0232(7) Uani d 1 . .
H H23A 0.849431 1.016029 0.894945 0.035 Uiso calc 1 . .
H H23B 0.809954 0.963609 0.883998 0.035 Uiso calc 1 . .
H H23C 0.778992 1.016896 0.897425 0.035 Uiso calc 1 . .
C C24 0.87044(14) 1.04135(13) 0.69410(13) 0.0184(7) Uani d 1 . .
C C25 0.90677(14) 1.08673(13) 0.68413(13) 0.0184(7) Uani d 1 . .
C C26 0.93104(15) 1.12008(13) 0.72404(13) 0.0207(7) Uani d 1 . .
H H26 0.923833 1.113508 0.757328 0.025 Uiso calc 1 . .
C C27 0.96558(15) 1.16271(14) 0.71565(14) 0.0235(7) Uani d 1 . .
H H27 0.982144 1.185327 0.743111 0.028 Uiso calc 1 . .
C C28 0.97604(16) 1.17244(15) 0.66709(15) 0.0284(8) Uani d 1 . .
H H28 0.999347 1.202053 0.661258 0.034 Uiso calc 1 . .
C C29 0.95277(18) 1.13933(16) 0.62717(15) 0.0333(9) Uani d 1 . .
H H29 0.960339 1.145994 0.594010 0.040 Uiso calc 1 . .
C C30 0.91817(17) 1.09614(15) 0.63557(14) 0.0282(8) Uani d 1 . .
H H30 0.902382 1.073135 0.608205 0.034 Uiso calc 1 . .
C C31 0.64054(14) 1.04421(14) 0.70026(13) 0.0217(7) Uani d 1 . .
C C32 0.59486(15) 1.08617(14) 0.69033(14) 0.0237(7) Uani d 1 . .
C C33 0.57201(16) 1.10708(14) 0.73043(16) 0.0291(8) Uani d 1 . .
H H33 0.588194 1.096473 0.764481 0.035 Uiso calc 1 . .
C C34 0.52532(17) 1.14364(15) 0.72083(18) 0.0351(10) Uani d 1 . .
H H34 0.509163 1.157565 0.748302 0.042 Uiso calc 1 . .
C C35 0.50252(17) 1.15966(16) 0.67173(19) 0.0402(11) Uani d 1 . .
H H35 0.470269 1.184292 0.665319 0.048 Uiso calc 1 . .
C C36 0.5263(2) 1.14006(17) 0.63149(18) 0.0433(11) Uani d 1 . .
H H36 0.511366 1.152142 0.597715 0.052 Uiso calc 1 . .
C C37 0.57202(18) 1.10279(16) 0.64060(16) 0.0355(9) Uani d 1 . .
H H37 0.587716 1.088625 0.612990 0.043 Uiso calc 1 . .
C C38 0.55178(14) 0.89463(13) 0.62075(12) 0.0178(7) Uani d 1 . .
C C39 0.49076(14) 0.90553(13) 0.59108(13) 0.0186(7) Uani d 1 . .
C C40 0.44038(15) 0.88391(14) 0.60693(13) 0.0224(7) Uani d 1 . .
H H40 0.445709 0.861700 0.636017 0.027 Uiso calc 1 . .
C C41 0.38281(16) 0.89509(15) 0.57996(15) 0.0274(8) Uani d 1 . .
H H41 0.348535 0.881153 0.591161 0.033 Uiso calc 1 . .
C C42 0.37463(16) 0.92630(16) 0.53694(15) 0.0318(9) Uani d 1 . .
H H42 0.334881 0.933811 0.518715 0.038 Uiso calc 1 . .
C C43 0.42458(17) 0.94672(16) 0.52033(15) 0.0313(9) Uani d 1 . .
H H43 0.419141 0.967458 0.490231 0.038 Uiso calc 1 . .
C C44 0.48232(16) 0.93674(15) 0.54779(14) 0.0249(8) Uani d 1 . .
H H44 0.516422 0.951400 0.536885 0.030 Uiso calc 1 . .
C C45 0.74726(14) 0.74971(13) 0.62146(13) 0.0192(7) Uani d 1 . .
C C46 0.74600(15) 0.70509(13) 0.58607(13) 0.0208(7) Uani d 1 . .
C C47 0.7125(2) 0.70717(16) 0.53689(15) 0.0351(9) Uani d 1 . .
H H47 0.690199 0.737956 0.525375 0.042 Uiso calc 1 . .
C C48 0.7111(2) 0.66473(17) 0.50403(16) 0.0455(12) Uani d 1 . .
H H48 0.687092 0.666204 0.470546 0.055 Uiso calc 1 . .
C C49 0.7445(2) 0.62057(16) 0.52016(15) 0.0354(9) Uani d 1 . .
H H49 0.743775 0.591558 0.497748 0.042 Uiso calc 1 . .
C C50 0.77918(17) 0.61839(15) 0.56893(16) 0.0315(9) Uani d 1 . .
H H50 0.802537 0.587982 0.579812 0.038 Uiso calc 1 . .
C C51 0.78007(16) 0.66019(15) 0.60199(15) 0.0276(8) Uani d 1 . .
H H51 0.803844 0.658387 0.635532 0.033 Uiso calc 1 . .
C C52 0.90386(15) 0.88046(13) 0.60430(13) 0.0204(7) Uani d 1 . .
C C53 0.9427(3) 0.8923(3) 0.5670(3) 0.019(2) Uani d 0.52(2) A 1
C C54 0.9259(3) 0.9295(4) 0.5288(3) 0.021(2) Uani d 0.52(2) A 1
H H54 0.887547 0.946301 0.524891 0.025 Uiso calc 0.52(2) A 1
C C55 0.9651(4) 0.9423(4) 0.49653(19) 0.027(2) Uani d 0.52(2) A 1
H H55 0.953581 0.967788 0.470493 0.032 Uiso calc 0.52(2) A 1
C C56 1.0212(4) 0.9178(4) 0.5023(3) 0.029(2) Uani d 0.52(2) A 1
H H56 1.047996 0.926523 0.480240 0.034 Uiso calc 0.52(2) A 1
C C57 1.0380(4) 0.8805(3) 0.5404(4) 0.029(2) Uani d 0.52(2) A 1
H H57 1.076378 0.863769 0.544384 0.034 Uiso calc 0.52(2) A 1
C C58 0.9988(4) 0.8678(3) 0.5727(4) 0.030(2) Uani d 0.52(2) A 1
H H58 1.010344 0.842280 0.598781 0.036 Uiso calc 0.52(2) A 1
C C53B 0.9510(3) 0.8850(4) 0.5731(3) 0.020(3) Uani d 0.48(2) A 2
C C54B 0.9369(3) 0.9145(4) 0.5286(3) 0.022(2) Uani d 0.48(2) A 2
H H54B 0.897605 0.929155 0.518458 0.027 Uiso calc 0.48(2) A 2
C C55B 0.9804(4) 0.9227(5) 0.4990(2) 0.027(3) Uani d 0.48(2) A 2
H H55B 0.970809 0.942903 0.468650 0.032 Uiso calc 0.48(2) A 2
C C56B 1.0380(4) 0.9013(5) 0.5139(3) 0.029(3) Uani d 0.48(2) A 2
H H56B 1.067720 0.906895 0.493711 0.035 Uiso calc 0.48(2) A 2
C C57B 1.0521(3) 0.8718(3) 0.5584(4) 0.032(3) Uani d 0.48(2) A 2
H H57B 1.091428 0.857139 0.568580 0.038 Uiso calc 0.48(2) A 2
C C58B 1.0086(3) 0.8636(3) 0.5880(4) 0.022(2) Uani d 0.48(2) A 2
H H58B 1.018224 0.843390 0.618389 0.027 Uiso calc 0.48(2) A 2
C C59 0.71463(17) 1.00705(15) 0.57857(14) 0.0274(8) Uani d 1 . .
H H59A 0.734067 1.012550 0.549249 0.041 Uiso calc 1 . .
H H59B 0.732159 1.031147 0.606118 0.041 Uiso calc 1 . .
H H59C 0.671039 1.013698 0.568363 0.041 Uiso calc 1 . .
C C60 0.71215(16) 0.91489(15) 0.55483(13) 0.0248(8) Uani d 1 . .
H H60A 0.670427 0.919182 0.536036 0.037 Uiso calc 1 . .
H H60B 0.717506 0.879371 0.568976 0.037 Uiso calc 1 . .
H H60C 0.740281 0.920507 0.531638 0.037 Uiso calc 1 . .
C C61 0.58513(17) 0.79503(16) 0.77741(16) 0.0328(9) Uani d 1 . .
H H61A 0.554712 0.779433 0.750158 0.049 Uiso calc 1 . .
H H61B 0.574552 0.831696 0.782251 0.049 Uiso calc 1 . .
H H61C 0.586231 0.775604 0.809221 0.049 Uiso calc 1 . .
C C62 0.66572(18) 0.73832(16) 0.75659(18) 0.0370(10) Uani d 1 . .
H H62A 0.668548 0.719123 0.788751 0.056 Uiso calc 1 . .
H H62B 0.705518 0.738896 0.746953 0.056 Uiso calc 1 . .
H H62C 0.636391 0.720926 0.729742 0.056 Uiso calc 1 . .
C C63 0.8606(2) 0.73747(17) 0.7866(2) 0.0443(11) Uani d 1 . .
H H63A 0.859754 0.707533 0.763499 0.066 Uiso calc 1 . .
H H63B 0.819812 0.743784 0.792929 0.066 Uiso calc 1 . .
H H63C 0.888240 0.729879 0.819022 0.066 Uiso calc 1 . .
C C64 0.94420(19) 0.77971(17) 0.75350(17) 0.0371(9) Uani d 1 . .
H H64A 0.972817 0.775694 0.786045 0.056 Uiso calc 1 . .
H H64B 0.954343 0.811300 0.736076 0.056 Uiso calc 1 . .
H H64C 0.946674 0.748989 0.731984 0.056 Uiso calc 1 . .
Ta Ta1A 0.26714(2) 0.72176(2) 0.71402(2) 0.01344(3) Uani d 1 . .
Ta Ta2A 0.29513(2) 0.74260(2) 0.85171(2) 0.01326(3) Uani d 1 . .
O O1A 0.27922(9) 0.75693(8) 0.77928(8) 0.0142(4) Uani d 1 . .
N N1A 0.13400(12) 0.70670(11) 0.65006(10) 0.0184(6) Uani d 1 . .
N N2A 0.16996(12) 0.73609(11) 0.68461(11) 0.0199(6) Uani d 1 . .
N N3A 0.14053(13) 0.77740(12) 0.69751(12) 0.0275(7) Uani d 1 . .
N N4A 0.08356(13) 0.77494(13) 0.67209(13) 0.0303(7) Uani d 1 . .
N N5A 0.23949(12) 0.81042(11) 0.62773(10) 0.0194(6) Uani d 1 . .
N N6A 0.25839(12) 0.79982(11) 0.67745(10) 0.0192(6) Uani d 1 . .
N N7A 0.26897(14) 0.84346(12) 0.70444(12) 0.0278(7) Uani d 1 . .
N N8A 0.25557(15) 0.88409(12) 0.67244(12) 0.0288(7) Uani d 1 . .
N N9A 0.38677(12) 0.70156(11) 0.66938(10) 0.0175(6) Uani d 1 . .
N N10A 0.35469(12) 0.73677(11) 0.69102(10) 0.0168(6) Uani d 1 . .
N N11A 0.38599(13) 0.78081(11) 0.70247(12) 0.0241(6) Uani d 1 . .
N N12A 0.43915(13) 0.77517(12) 0.68886(12) 0.0248(6) Uani d 1 . .
N N13A 0.25854(12) 0.65860(10) 0.67350(10) 0.0162(5) Uani d 1 . .
N N18A 0.17617(12) 0.63601(11) 0.75149(10) 0.0180(6) Uani d 1 . .
N N19A 0.21718(11) 0.67334(11) 0.76438(10) 0.0164(5) Uani d 1 . .
N N20A 0.22933(12) 0.67997(10) 0.81466(10) 0.0167(6) Uani d 1 . .
N N21A 0.19661(12) 0.64639(11) 0.83615(11) 0.0192(6) Uani d 1 . .
N N14A 0.36445(12) 0.63040(10) 0.75573(10) 0.0170(6) Uani d 1 . .
N N15A 0.33665(11) 0.67364(10) 0.76658(10) 0.0153(5) Uani d 1 . .
N N16A 0.34704(12) 0.68041(10) 0.81706(10) 0.0166(5) Uani d 1 . .
N N17A 0.38166(12) 0.64206(11) 0.84009(10) 0.0182(6) Uani d 1 . .
N N22A 0.18552(12) 0.73668(11) 0.90947(10) 0.0186(6) Uani d 1 . .
N N23A 0.20570(12) 0.75949(11) 0.87101(10) 0.0177(6) Uani d 1 . .
N N24A 0.16173(13) 0.78632(13) 0.84101(13) 0.0298(7) Uani d 1 . .
N N25A 0.11198(13) 0.78163(13) 0.86037(13) 0.0307(7) Uani d 1 . .
N N26A 0.32430(12) 0.85444(11) 0.90694(10) 0.0196(6) Uani d 1 . .
N N27A 0.29329(12) 0.82800(11) 0.86626(10) 0.0180(6) Uani d 1 . .
N N28A 0.26022(13) 0.86109(12) 0.83374(11) 0.0251(6) Uani d 1 . .
N N29A 0.26961(13) 0.90938(11) 0.85203(12) 0.0248(6) Uani d 1 . .
N N30A 0.43523(12) 0.75290(11) 0.90586(10) 0.0174(6) Uani d 1 . .
N N31A 0.39034(11) 0.76951(10) 0.86839(10) 0.0155(5) Uani d 1 . .
N N32A 0.40948(12) 0.80781(12) 0.84174(11) 0.0226(6) Uani d 1 . .
N N33A 0.46722(12) 0.81703(12) 0.86116(11) 0.0236(6) Uani d 1 . .
N N34A 0.30935(12) 0.69495(11) 0.90885(10) 0.0171(6) Uani d 1 . .
N N35A 0.14406(13) 0.86915(11) 0.76003(11) 0.0231(6) Uani d 1 . .
H H35D 0.154847 0.846480 0.737079 0.028 Uiso calc 1 . .
H H35E 0.165763 0.860689 0.791452 0.028 Uiso calc 1 . .
N N36A 0.38820(13) 0.88081(12) 0.76051(12) 0.0259(7) Uani d 1 . .
H H36D 0.365967 0.863438 0.733412 0.031 Uiso calc 1 . .
H H36E 0.388013 0.861240 0.788963 0.031 Uiso calc 1 . .
C C1A 0.08082(15) 0.73124(13) 0.64343(13) 0.0202(7) Uani d 1 . .
C C2A 0.02598(15) 0.71488(13) 0.60712(13) 0.0206(7) Uani d 1 . .
C C3A 0.02972(16) 0.68132(14) 0.56685(13) 0.0237(7) Uani d 1 . .
H H3A 0.067878 0.667574 0.563286 0.028 Uiso calc 1 . .
C C4A -0.02221(17) 0.66786(15) 0.53183(14) 0.0281(8) Uani d 1 . .
H H4A -0.019619 0.645068 0.504224 0.034 Uiso calc 1 . .
C C5A -0.07799(17) 0.68786(15) 0.53732(15) 0.0308(9) Uani d 1 . .
H H5A -0.113588 0.678452 0.513546 0.037 Uiso calc 1 . .
C C6A -0.08192(16) 0.72116(15) 0.57696(16) 0.0326(9) Uani d 1 . .
H H6A -0.120201 0.734810 0.580292 0.039 Uiso calc 1 . .
C C7A -0.03028(16) 0.73500(15) 0.61219(15) 0.0270(8) Uani d 1 . .
H H7A -0.033190 0.758006 0.639561 0.032 Uiso calc 1 . .
C C8A 0.23703(15) 0.86233(14) 0.62615(13) 0.0210(7) Uani d 1 . .
C C9A 0.21752(15) 0.89393(14) 0.57955(14) 0.0238(7) Uani d 1 . .
C C10A 0.21072(14) 0.87161(14) 0.53135(13) 0.0229(7) Uani d 1 . .
H H10A 0.219301 0.835462 0.528007 0.028 Uiso calc 1 . .
C C11A 0.19141(16) 0.90192(16) 0.48800(14) 0.0298(8) Uani d 1 . .
H H11A 0.187230 0.886509 0.455124 0.036 Uiso calc 1 . .
C C12A 0.17826(18) 0.95440(17) 0.49252(15) 0.0342(9) Uani d 1 . .
H H12A 0.164128 0.974883 0.462865 0.041 Uiso calc 1 . .
C C13A 0.1858(2) 0.97693(17) 0.54033(16) 0.0405(10) Uani d 1 . .
H H13A 0.177471 1.013174 0.543428 0.049 Uiso calc 1 . .
C C14A 0.2053(2) 0.94704(16) 0.58403(16) 0.0357(9) Uani d 1 . .
H H14A 0.210396 0.962811 0.616810 0.043 Uiso calc 1 . .
C C15A 0.43839(14) 0.72680(13) 0.66868(12) 0.0183(7) Uani d 1 . .
C C16A 0.48935(15) 0.70549(14) 0.64756(12) 0.0205(7) Uani d 1 . .
C C17A 0.53079(16) 0.74017(15) 0.63326(15) 0.0279(8) Uani d 1 . .
H H17A 0.526119 0.776843 0.637310 0.033 Uiso calc 1 . .
C C18A 0.57896(17) 0.72121(16) 0.61308(16) 0.0319(9) Uani d 1 . .
H H18A 0.607160 0.744969 0.603379 0.038 Uiso calc 1 . .
C C19A 0.58592(17) 0.66808(16) 0.60711(15) 0.0316(9) Uani d 1 . .
H H19A 0.618737 0.655231 0.593108 0.038 Uiso calc 1 . .
C C20A 0.54523(19) 0.63356(17) 0.62148(17) 0.0375(10) Uani d 1 . .
H H20A 0.550157 0.596920 0.617404 0.045 Uiso calc 1 . .
C C21A 0.49685(17) 0.65217(15) 0.64197(15) 0.0295(8) Uani d 1 . .
H H21A 0.469109 0.628226 0.652070 0.035 Uiso calc 1 . .
C C22A 0.25478(16) 0.60210(13) 0.67613(13) 0.0228(7) Uani d 1 . .
H H22D 0.263403 0.590988 0.711948 0.034 Uiso calc 1 . .
H H22E 0.284448 0.586328 0.658299 0.034 Uiso calc 1 . .
H H22F 0.213940 0.590686 0.659922 0.034 Uiso calc 1 . .
C C23A 0.25146(15) 0.67814(14) 0.62072(12) 0.0209(7) Uani d 1 . .
H H23D 0.284994 0.665252 0.605634 0.031 Uiso calc 1 . .
H H23E 0.251723 0.716551 0.620919 0.031 Uiso calc 1 . .
H H23F 0.212962 0.665587 0.600516 0.031 Uiso calc 1 . .
C C31A 0.16464(14) 0.61984(13) 0.79628(13) 0.0186(7) Uani d 1 . .
C C32A 0.12045(15) 0.57897(13) 0.80175(13) 0.0202(7) Uani d 1 . .
C C33A 0.08205(15) 0.55939(13) 0.75887(14) 0.0225(7) Uani d 1 . .
H H33A 0.086103 0.570649 0.725816 0.027 Uiso calc 1 . .
C C34A 0.03751(16) 0.52318(14) 0.76432(15) 0.0260(8) Uani d 1 . .
H H34A 0.011033 0.509769 0.734975 0.031 Uiso calc 1 . .
C C35A 0.03181(16) 0.50673(14) 0.81247(16) 0.0283(8) Uani d 1 . .
H H35A 0.000916 0.482483 0.816103 0.034 Uiso calc 1 . .
C C36A 0.07049(19) 0.52521(16) 0.85504(16) 0.0355(9) Uani d 1 . .
H H36A 0.067049 0.512993 0.887937 0.043 Uiso calc 1 . .
C C37A 0.11467(18) 0.56177(16) 0.85006(15) 0.0330(9) Uani d 1 . .
H H37A 0.140934 0.575053 0.879585 0.040 Uiso calc 1 . .
C C24A 0.39164(14) 0.61164(13) 0.80118(12) 0.0177(7) Uani d 1 . .
C C25A 0.42659(15) 0.56266(13) 0.80780(13) 0.0197(7) Uani d 1 . .
C C30A 0.4372(2) 0.53736(15) 0.85475(15) 0.0341(9) Uani d 1 . .
H H30A 0.421512 0.551642 0.882339 0.041 Uiso calc 1 . .
C C29A 0.4705(2) 0.49138(16) 0.86147(15) 0.0398(10) Uani d 1 . .
H H29A 0.477236 0.473901 0.893491 0.048 Uiso calc 1 . .
C C28A 0.49391(17) 0.47089(14) 0.82141(15) 0.0296(8) Uani d 1 . .
H H28A 0.517831 0.439945 0.826238 0.036 Uiso calc 1 . .
C C27A 0.48240(15) 0.49559(14) 0.77435(14) 0.0242(7) Uani d 1 . .
H H27A 0.497901 0.481094 0.746775 0.029 Uiso calc 1 . .
C C26A 0.44857(14) 0.54115(13) 0.76712(13) 0.0205(7) Uani d 1 . .
H H26A 0.440368 0.557690 0.734627 0.025 Uiso calc 1 . .
C C38A 0.12797(15) 0.75121(13) 0.90228(13) 0.0192(7) Uani d 1 . .
C C39A 0.08618(15) 0.73592(14) 0.93581(13) 0.0222(7) Uani d 1 . .
C C40A 0.03213(17) 0.76313(16) 0.93421(16) 0.0303(8) Uani d 1 . .
H H40A 0.021798 0.791631 0.911249 0.036 Uiso calc 1 . .
C C41A -0.00674(18) 0.74835(18) 0.96645(18) 0.0393(10) Uani d 1 . .
H H41A -0.043615 0.766801 0.965420 0.047 Uiso calc 1 . .
C C42A 0.00833(19) 0.70690(19) 0.99990(16) 0.0393(10) Uani d 1 . .
H H42A -0.018244 0.696943 1.021793 0.047 Uiso calc 1 . .
C C43A 0.06179(18) 0.67998(18) 1.00159(15) 0.0355(9) Uani d 1 . .
H H43A 0.071860 0.651434 1.024541 0.043 Uiso calc 1 . .
C C44A 0.10100(16) 0.69446(15) 0.96983(14) 0.0267(8) Uani d 1 . .
H H44A 0.137981 0.676028 0.971340 0.032 Uiso calc 1 . .
C C45A 0.30932(14) 0.90431(13) 0.89672(12) 0.0169(6) Uani d 1 . .
C C46A 0.33240(14) 0.94901(13) 0.92958(13) 0.0190(7) Uani d 1 . .
C C51A 0.31297(16) 0.99956(14) 0.91548(14) 0.0256(8) Uani d 1 . .
H H51A 0.284160 1.005199 0.884822 0.031 Uiso calc 1 . .
C C50A 0.33554(19) 1.04177(15) 0.94603(16) 0.0333(9) Uani d 1 . .
H H50A 0.321667 1.076146 0.936267 0.040 Uiso calc 1 . .
C C49A 0.37789(19) 1.03455(15) 0.99045(15) 0.0333(9) Uani d 1 . .
H H49A 0.393391 1.063665 1.011123 0.040 Uiso calc 1 . .
C C48A 0.39740(19) 0.98431(16) 1.00437(15) 0.0334(9) Uani d 1 . .
H H48A 0.426540 0.978875 1.034872 0.040 Uiso calc 1 . .
C C47A 0.37489(17) 0.94183(14) 0.97430(14) 0.0257(8) Uani d 1 . .
H H47A 0.388641 0.907488 0.984359 0.031 Uiso calc 1 . .
C C52A 0.48212(15) 0.78308(13) 0.90026(12) 0.0181(7) Uani d 1 . .
C C53A 0.54360(14) 0.78027(13) 0.93194(13) 0.0199(7) Uani d 1 . .
C C58A 0.58885(16) 0.81337(15) 0.92083(14) 0.0268(8) Uani d 1 . .
H H58A 0.579671 0.837497 0.893297 0.032 Uiso calc 1 . .
C C57A 0.64684(17) 0.81102(17) 0.94981(16) 0.0343(9) Uani d 1 . .
H H57A 0.677356 0.833570 0.942030 0.041 Uiso calc 1 . .
C C56A 0.66094(16) 0.77606(17) 0.99014(15) 0.0329(9) Uani d 1 . .
H H56A 0.700987 0.774418 1.009752 0.040 Uiso calc 1 . .
C C55A 0.61601(17) 0.74341(16) 1.00168(15) 0.0300(8) Uani d 1 . .
H H55A 0.625272 0.719757 1.029597 0.036 Uiso calc 1 . .
C C54A 0.55746(16) 0.74526(14) 0.97245(14) 0.0245(8) Uani d 1 . .
H H54A 0.527028 0.722595 0.980210 0.029 Uiso calc 1 . .
C C59A 0.31041(17) 0.64000(14) 0.92362(14) 0.0250(8) Uani d 1 . .
H H59D 0.350514 0.631164 0.943588 0.037 Uiso calc 1 . .
H H59E 0.301788 0.618065 0.892924 0.037 Uiso calc 1 . .
H H59F 0.279657 0.633769 0.944280 0.037 Uiso calc 1 . .
C C60A 0.32171(15) 0.73029(13) 0.95311(12) 0.0200(7) Uani d 1 . .
H H60D 0.291769 0.724323 0.974610 0.030 Uiso calc 1 . .
H H60E 0.319186 0.766742 0.941294 0.030 Uiso calc 1 . .
H H60F 0.362430 0.723389 0.972948 0.030 Uiso calc 1 . .
C C61A 0.07900(16) 0.86250(15) 0.76007(14) 0.0276(8) Uani d 1 . .
H H61D 0.066119 0.889048 0.782209 0.041 Uiso calc 1 . .
H H61E 0.071987 0.827473 0.772804 0.041 Uiso calc 1 . .
H H61F 0.055674 0.866563 0.725221 0.041 Uiso calc 1 . .
C C62A 0.16001(17) 0.92300(16) 0.74715(18) 0.0378(10) Uani d 1 . .
H H62D 0.135590 0.932971 0.713970 0.057 Uiso calc 1 . .
H H62E 0.203086 0.924437 0.745512 0.057 Uiso calc 1 . .
H H62F 0.151936 0.947298 0.773421 0.057 Uiso calc 1 . .
C C63A 0.35920(18) 0.93188(17) 0.76607(17) 0.0361(9) Uani d 1 . .
H H63D 0.383836 0.951506 0.794253 0.054 Uiso calc 1 . .
H H63E 0.318693 0.926070 0.773309 0.054 Uiso calc 1 . .
H H63F 0.355828 0.951920 0.734344 0.054 Uiso calc 1 . .
C C64A 0.45147(16) 0.88582(15) 0.75288(15) 0.0277(8) Uani d 1 . .
H H64D 0.452140 0.907292 0.722588 0.042 Uiso calc 1 . .
H H64E 0.467745 0.850938 0.748128 0.042 Uiso calc 1 . .
H H64F 0.476311 0.902523 0.782898 0.042 Uiso calc 1 . .
C C1S 1.0077(4) 1.1023(2) 1.0167(4) 0.065(3) Uiso d 0.5 B -1
H H1SA 0.967672 1.118836 1.008921 0.098 Uiso calc 0.5 B -1
H H1SB 1.025923 1.107962 1.052736 0.098 Uiso calc 0.5 B -1
H H1SC 1.033730 1.117785 0.995226 0.098 Uiso calc 0.5 B -1
C C2S 1.0013(3) 1.0443(2) 1.0062(3) 0.073(3) Uiso d 0.5 B -1
C C3S 0.9442(3) 1.0215(3) 0.9891(3) 0.060(3) Uiso d 0.5 B -1
H H3S 0.909175 1.043135 0.983254 0.072 Uiso calc 0.5 B -1
C C4S 0.9381(4) 0.9676(3) 0.9804(4) 0.077(4) Uiso d 0.5 B -1
H H4S 0.899009 0.952906 0.968850 0.093 Uiso calc 0.5 B -1
C C5S 0.9891(5) 0.9354(2) 0.9888(4) 0.096(5) Uiso d 0.5 B -1
H H5S 0.985033 0.898684 0.982984 0.115 Uiso calc 0.5 B -1
C C6S 1.0463(5) 0.9575(3) 1.0057(5) 0.103(5) Uiso d 0.5 B -1
H H6S 1.081330 0.935763 1.011393 0.124 Uiso calc 0.5 B -1
C C7S 1.0522(3) 1.0114(3) 1.0143(4) 0.105(5) Uiso d 0.5 B -1
H H7S 1.091347 1.025998 1.025764 0.127 Uiso calc 0.5 B -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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ta1 N2 . . 101.48(9) ?
O1 Ta1 N6 . . 88.21(10) ?
O1 Ta1 N10 . . 100.35(10) ?
O1 Ta1 N15 . . 73.91(9) ?
O1 Ta1 N19 . . 74.19(9) ?
N2 Ta1 N10 . . 138.26(10) ?
N2 Ta1 N15 . . 145.54(10) ?
N2 Ta1 N19 . . 73.53(10) ?
N6 Ta1 N2 . . 72.55(10) ?
N6 Ta1 N10 . . 73.05(10) ?
N6 Ta1 N15 . . 139.68(10) ?
N6 Ta1 N19 . . 137.46(10) ?
N10 Ta1 N15 . . 75.06(10) ?
N10 Ta1 N19 . . 147.23(10) ?
N13 Ta1 O1 . . 150.60(11) ?
N13 Ta1 N2 . . 88.46(11) ?
N13 Ta1 N6 . . 121.19(11) ?
N13 Ta1 N10 . . 89.62(11) ?
N13 Ta1 N15 . . 82.25(11) ?
N13 Ta1 N19 . . 82.46(11) ?
N15 Ta1 N19 . . 72.39(10) ?
O1 Ta2 N16 . . 74.62(9) ?
O1 Ta2 N20 . . 73.95(9) ?
O1 Ta2 N23 . . 99.41(10) ?
O1 Ta2 N27 . . 89.39(10) ?
O1 Ta2 N31 . . 100.74(10) ?
O1 Ta2 N34 . . 151.45(11) ?
N16 Ta2 N20 . . 72.06(9) ?
N23 Ta2 N16 . . 145.21(10) ?
N23 Ta2 N20 . . 73.37(10) ?
N23 Ta2 N27 . . 74.12(10) ?
N27 Ta2 N16 . . 138.60(10) ?
N27 Ta2 N20 . . 140.16(10) ?
N31 Ta2 N16 . . 73.54(10) ?
N31 Ta2 N20 . . 145.35(10) ?
N31 Ta2 N23 . . 140.38(10) ?
N31 Ta2 N27 . . 72.37(10) ?
N34 Ta2 N16 . . 83.62(11) ?
N34 Ta2 N20 . . 81.97(11) ?
N34 Ta2 N23 . . 87.92(11) ?
N34 Ta2 N27 . . 119.12(11) ?
N34 Ta2 N31 . . 90.32(11) ?
Ta2 O1 Ta1 . . 141.47(12) ?
C1 N1 N2 . . 102.7(3) ?
N1 N2 Ta1 . . 124.0(2) ?
N3 N2 Ta1 . . 123.1(2) ?
N3 N2 N1 . . 111.5(3) ?
N4 N3 N2 . . 107.5(3) ?
N3 N4 C1 . . 105.6(3) ?
C8 N5 N6 . . 103.6(3) ?
N5 N6 Ta1 . . 125.3(2) ?
N7 N6 Ta1 . . 123.5(2) ?
N7 N6 N5 . . 111.1(3) ?
N6 N7 N8 . . 108.0(3) ?
N7 N8 C8 . . 105.3(3) ?
C15 N9 N10 . . 103.1(3) ?
N9 N10 Ta1 . . 125.4(2) ?
N11 N10 Ta1 . . 123.9(2) ?
N11 N10 N9 . . 110.8(3) ?
N12 N11 N10 . . 108.7(3) ?
N11 N12 C15 . . 105.3(3) ?
C22 N13 Ta1 . . 143.6(2) ?
C22 N13 C23 . . 112.9(3) ?
C23 N13 Ta1 . . 103.4(2) ?
N15 N14 C24 . . 104.3(3) ?
N14 N15 Ta1 . . 127.8(2) ?
N14 N15 N16 . . 110.0(3) ?
N16 N15 Ta1 . . 121.5(2) ?
N15 N16 Ta2 . . 119.6(2) ?
N15 N16 N17 . . 109.8(3) ?
N17 N16 Ta2 . . 130.4(2) ?
N16 N17 C24 . . 103.7(3) ?
N19 N18 C31 . . 104.3(3) ?
N18 N19 Ta1 . . 130.1(2) ?
N18 N19 N20 . . 109.8(3) ?
N20 N19 Ta1 . . 120.2(2) ?
N19 N20 Ta2 . . 120.8(2) ?
N21 N20 Ta2 . . 129.3(2) ?
N21 N20 N19 . . 109.9(3) ?
N20 N21 C31 . . 103.7(3) ?
C38 N22 N23 . . 103.1(3) ?
N22 N23 Ta2 . . 124.7(2) ?
N24 N23 Ta2 . . 122.5(2) ?
N24 N23 N22 . . 111.4(3) ?
N23 N24 N25 . . 108.3(3) ?
N24 N25 C38 . . 105.1(3) ?
C45 N26 N27 . . 103.8(3) ?
N26 N27 Ta2 . . 124.5(2) ?
N28 N27 Ta2 . . 122.9(2) ?
N28 N27 N26 . . 110.4(3) ?
N27 N28 N29 . . 108.5(3) ?
N28 N29 C45 . . 105.3(3) ?
C52 N30 N31 . . 103.0(3) ?
N30 N31 Ta2 . . 125.0(2) ?
N32 N31 Ta2 . . 123.0(2) ?
N32 N31 N30 . . 111.7(3) ?
N31 N32 N33 . . 107.4(3) ?
N32 N33 C52 . . 105.7(3) ?
C59 N34 Ta2 . . 142.0(2) ?
C59 N34 C60 . . 112.8(3) ?
C60 N34 Ta2 . . 105.0(2) ?
H35B N35 H35C . . 107.8 ?
C61 N35 H35B . . 109.0 ?
C61 N35 H35C . . 109.0 ?
C62 N35 H35B . . 109.0 ?
C62 N35 H35C . . 109.0 ?
C62 N35 C61 . . 112.8(3) ?
H36B N36 H36C . . 107.7 ?
C63 N36 H36B . . 108.8 ?
C63 N36 H36C . . 108.8 ?
C63 N36 C64 . . 113.9(3) ?
C64 N36 H36B . . 108.8 ?
C64 N36 H36C . . 108.8 ?
N1 C1 N4 . . 112.7(3) ?
N1 C1 C2 . . 123.4(3) ?
N4 C1 C2 . . 123.7(3) ?
C3 C2 C1 . . 120.0(3) ?
C3 C2 C7 . . 119.9(3) ?
C7 C2 C1 . . 120.0(3) ?
C2 C3 H3 . . 119.7 ?
C4 C3 C2 . . 120.7(3) ?
C4 C3 H3 . . 119.7 ?
C3 C4 H4 . . 120.1 ?
C3 C4 C5 . . 119.8(4) ?
C5 C4 H4 . . 120.1 ?
C4 C5 H5 . . 120.0 ?
C6 C5 C4 . . 120.0(3) ?
C6 C5 H5 . . 120.0 ?
C5 C6 H6 . . 119.7 ?
C5 C6 C7 . . 120.7(3) ?
C7 C6 H6 . . 119.7 ?
C2 C7 H7 . . 120.5 ?
C6 C7 C2 . . 119.0(3) ?
C6 C7 H7 . . 120.5 ?
N5 C8 N8 . . 112.0(3) ?
N5 C8 C9 . . 124.9(3) ?
N8 C8 C9 . . 123.1(3) ?
C10 C9 C8 . . 120.9(3) ?
C10 C9 C14 . . 119.4(3) ?
C14 C9 C8 . . 119.7(3) ?
C9 C10 H10 . . 119.9 ?
C11 C10 C9 . . 120.2(4) ?
C11 C10 H10 . . 119.9 ?
C10 C11 H11 . . 119.8 ?
C12 C11 C10 . . 120.4(4) ?
C12 C11 H11 . . 119.8 ?
C11 C12 H12 . . 120.2 ?
C11 C12 C13 . . 119.5(3) ?
C13 C12 H12 . . 120.2 ?
C12 C13 H13 . . 119.7 ?
C12 C13 C14 . . 120.6(4) ?
C14 C13 H13 . . 119.7 ?
C9 C14 C13 . . 119.8(4) ?
C9 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
N9 C15 N12 . . 112.2(3) ?
N9 C15 C16 . . 124.6(3) ?
N12 C15 C16 . . 123.2(3) ?
C17 C16 C15 . . 119.9(3) ?
C21 C16 C15 . . 120.6(3) ?
C21 C16 C17 . . 119.5(3) ?
C16 C17 H17 . . 120.4 ?
C18 C17 C16 . . 119.3(4) ?
C18 C17 H17 . . 120.4 ?
C17 C18 H18 . . 119.4 ?
C17 C18 C19 . . 121.1(4) ?
C19 C18 H18 . . 119.4 ?
C18 C19 H19 . . 120.3 ?
C20 C19 C18 . . 119.5(4) ?
C20 C19 H19 . . 120.3 ?
C19 C20 H20 . . 119.9 ?
C19 C20 C21 . . 120.3(4) ?
C21 C20 H20 . . 119.9 ?
C16 C21 C20 . . 120.4(4) ?
C16 C21 H21 . . 119.8 ?
C20 C21 H21 . . 119.8 ?
N13 C22 H22A . . 109.5 ?
N13 C22 H22B . . 109.5 ?
N13 C22 H22C . . 109.5 ?
H22A C22 H22B . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N13 C23 H23A . . 109.5 ?
N13 C23 H23B . . 109.5 ?
N13 C23 H23C . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
N14 C24 N17 . . 112.1(3) ?
N14 C24 C25 . . 122.4(3) ?
N17 C24 C25 . . 125.4(3) ?
C26 C25 C24 . . 119.4(3) ?
C26 C25 C30 . . 119.5(3) ?
C30 C25 C24 . . 121.0(3) ?
C25 C26 H26 . . 119.8 ?
C27 C26 C25 . . 120.4(3) ?
C27 C26 H26 . . 119.8 ?
C26 C27 H27 . . 120.1 ?
C26 C27 C28 . . 119.9(3) ?
C28 C27 H27 . . 120.1 ?
C27 C28 H28 . . 119.8 ?
C29 C28 C27 . . 120.3(3) ?
C29 C28 H28 . . 119.8 ?
C28 C29 H29 . . 120.0 ?
C28 C29 C30 . . 119.9(4) ?
C30 C29 H29 . . 120.0 ?
C25 C30 C29 . . 119.9(3) ?
C25 C30 H30 . . 120.1 ?
C29 C30 H30 . . 120.1 ?
N18 C31 N21 . . 112.3(3) ?
N18 C31 C32 . . 124.7(3) ?
N21 C31 C32 . . 123.0(3) ?
C33 C32 C31 . . 119.6(3) ?
C33 C32 C37 . . 119.8(3) ?
C37 C32 C31 . . 120.4(3) ?
C32 C33 H33 . . 120.0 ?
C32 C33 C34 . . 119.9(4) ?
C34 C33 H33 . . 120.0 ?
C33 C34 H34 . . 119.9 ?
C35 C34 C33 . . 120.1(4) ?
C35 C34 H34 . . 119.9 ?
C34 C35 H35 . . 119.8 ?
C34 C35 C36 . . 120.3(4) ?
C36 C35 H35 . . 119.8 ?
C35 C36 H36 . . 120.1 ?
C35 C36 C37 . . 119.9(4) ?
C37 C36 H36 . . 120.1 ?
C32 C37 H37 . . 120.1 ?
C36 C37 C32 . . 119.8(4) ?
C36 C37 H37 . . 120.1 ?
N22 C38 N25 . . 112.1(3) ?
N22 C38 C39 . . 124.5(3) ?
N25 C38 C39 . . 123.4(3) ?
C40 C39 C38 . . 119.3(3) ?
C44 C39 C38 . . 121.2(3) ?
C44 C39 C40 . . 119.5(3) ?
C39 C40 H40 . . 120.2 ?
C41 C40 C39 . . 119.6(3) ?
C41 C40 H40 . . 120.2 ?
C40 C41 H41 . . 119.7 ?
C42 C41 C40 . . 120.7(3) ?
C42 C41 H41 . . 119.7 ?
C41 C42 H42 . . 120.0 ?
C41 C42 C43 . . 119.9(3) ?
C43 C42 H42 . . 120.0 ?
C42 C43 H43 . . 120.1 ?
C44 C43 C42 . . 119.8(3) ?
C44 C43 H43 . . 120.1 ?
C39 C44 H44 . . 119.7 ?
C43 C44 C39 . . 120.5(3) ?
C43 C44 H44 . . 119.7 ?
N26 C45 N29 . . 112.0(3) ?
N26 C45 C46 . . 125.0(3) ?
N29 C45 C46 . . 122.9(3) ?
C47 C46 C45 . . 121.2(3) ?
C47 C46 C51 . . 119.0(3) ?
C51 C46 C45 . . 119.8(3) ?
C46 C47 H47 . . 119.6 ?
C46 C47 C48 . . 120.7(4) ?
C48 C47 H47 . . 119.6 ?
C47 C48 H48 . . 120.1 ?
C49 C48 C47 . . 119.8(4) ?
C49 C48 H48 . . 120.1 ?
C48 C49 H49 . . 120.0 ?
C48 C49 C50 . . 120.0(4) ?
C50 C49 H49 . . 120.0 ?
C49 C50 H50 . . 119.8 ?
C49 C50 C51 . . 120.4(4) ?
C51 C50 H50 . . 119.8 ?
C46 C51 H51 . . 120.0 ?
C50 C51 C46 . . 120.0(3) ?
C50 C51 H51 . . 120.0 ?
N30 C52 N33 . . 112.2(3) ?
N30 C52 C53 . . 118.3(4) ?
N30 C52 C53B . . 129.6(5) ?
N33 C52 C53 . . 129.4(5) ?
N33 C52 C53B . . 118.2(5) ?
C54 C53 C52 . . 121.3(5) ?
C54 C53 C58 . . 120.0 ?
C58 C53 C52 . . 118.5(5) ?
C53 C54 H54 . . 120.0 ?
C53 C54 C55 . . 120.0 ?
C55 C54 H54 . . 120.0 ?
C54 C55 H55 . . 120.0 ?
C56 C55 C54 . . 120.0 ?
C56 C55 H55 . . 120.0 ?
C55 C56 H56 . . 120.0 ?
C55 C56 C57 . . 120.0 ?
C57 C56 H56 . . 120.0 ?
C56 C57 H57 . . 120.0 ?
C58 C57 C56 . . 120.0 ?
C58 C57 H57 . . 120.0 ?
C53 C58 H58 . . 120.0 ?
C57 C58 C53 . . 120.0 ?
C57 C58 H58 . . 120.0 ?
C54B C53B C52 . . 117.1(5) ?
C54B C53B C58B . . 120.0 ?
C58B C53B C52 . . 122.8(5) ?
C53B C54B H54B . . 120.0 ?
C53B C54B C55B . . 120.0 ?
C55B C54B H54B . . 120.0 ?
C54B C55B H55B . . 120.0 ?
C56B C55B C54B . . 120.0 ?
C56B C55B H55B . . 120.0 ?
C55B C56B H56B . . 120.0 ?
C55B C56B C57B . . 120.0 ?
C57B C56B H56B . . 120.0 ?
C56B C57B H57B . . 120.0 ?
C58B C57B C56B . . 120.0 ?
C58B C57B H57B . . 120.0 ?
C53B C58B H58B . . 120.0 ?
C57B C58B C53B . . 120.0 ?
C57B C58B H58B . . 120.0 ?
N34 C59 H59A . . 109.5 ?
N34 C59 H59B . . 109.5 ?
N34 C59 H59C . . 109.5 ?
H59A C59 H59B . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
N34 C60 H60A . . 109.5 ?
N34 C60 H60B . . 109.5 ?
N34 C60 H60C . . 109.5 ?
H60A C60 H60B . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
N35 C61 H61A . . 109.5 ?
N35 C61 H61B . . 109.5 ?
N35 C61 H61C . . 109.5 ?
H61A C61 H61B . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
N35 C62 H62A . . 109.5 ?
N35 C62 H62B . . 109.5 ?
N35 C62 H62C . . 109.5 ?
H62A C62 H62B . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
N36 C63 H63A . . 109.5 ?
N36 C63 H63B . . 109.5 ?
N36 C63 H63C . . 109.5 ?
H63A C63 H63B . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
N36 C64 H64A . . 109.5 ?
N36 C64 H64B . . 109.5 ?
N36 C64 H64C . . 109.5 ?
H64A C64 H64B . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
O1A Ta1A N2A . . 101.40(9) ?
O1A Ta1A N6A . . 87.99(10) ?
O1A Ta1A N10A . . 101.30(9) ?
O1A Ta1A N19A . . 73.56(9) ?
O1A Ta1A N15A . . 74.54(9) ?
N2A Ta1A N6A . . 72.38(10) ?
N2A Ta1A N10A . . 138.48(10) ?
N2A Ta1A N19A . . 74.32(10) ?
N2A Ta1A N15A . . 146.34(10) ?
N6A Ta1A N10A . . 74.19(10) ?
N6A Ta1A N19A . . 137.55(10) ?
N6A Ta1A N15A . . 139.30(10) ?
N10A Ta1A N19A . . 145.96(10) ?
N10A Ta1A N15A . . 73.71(10) ?
N13A Ta1A O1A . . 151.05(10) ?
N13A Ta1A N2A . . 87.48(11) ?
N13A Ta1A N6A . . 120.93(11) ?
N13A Ta1A N10A . . 89.13(10) ?
N13A Ta1A N19A . . 82.66(11) ?
N13A Ta1A N15A . . 82.82(10) ?
N15A Ta1A N19A . . 72.51(9) ?
O1A Ta2A N20A . . 73.75(9) ?
O1A Ta2A N16A . . 74.50(9) ?
O1A Ta2A N23A . . 101.46(9) ?
O1A Ta2A N27A . . 89.05(9) ?
O1A Ta2A N31A . . 97.12(9) ?
N20A Ta2A N16A . . 71.02(9) ?
N23A Ta2A N20A . . 72.16(10) ?
N23A Ta2A N16A . . 142.55(10) ?
N27A Ta2A N20A . . 137.39(10) ?
N27A Ta2A N16A . . 141.90(10) ?
N27A Ta2A N23A . . 73.66(10) ?
N31A Ta2A N20A . . 146.12(10) ?
N31A Ta2A N16A . . 75.10(10) ?
N31A Ta2A N23A . . 141.41(10) ?
N31A Ta2A N27A . . 73.15(10) ?
N34A Ta2A O1A . . 151.80(10) ?
N34A Ta2A N20A . . 83.89(11) ?
N34A Ta2A N16A . . 82.19(11) ?
N34A Ta2A N23A . . 87.41(11) ?
N34A Ta2A N27A . . 119.15(11) ?
N34A Ta2A N31A . . 91.91(11) ?
Ta1A O1A Ta2A . . 141.38(12) ?
C1A N1A N2A . . 103.6(3) ?
N1A N2A Ta1A . . 125.3(2) ?
N3A N2A Ta1A . . 123.4(2) ?
N3A N2A N1A . . 111.2(3) ?
N2A N3A N4A . . 108.1(3) ?
N3A N4A C1A . . 105.1(3) ?
C8A N5A N6A . . 103.7(3) ?
N5A N6A Ta1A . . 127.1(2) ?
N7A N6A Ta1A . . 121.8(2) ?
N7A N6A N5A . . 111.0(3) ?
N6A N7A N8A . . 108.1(3) ?
N7A N8A C8A . . 104.9(3) ?
C15A N9A N10A . . 103.1(3) ?
N9A N10A Ta1A . . 125.8(2) ?
N11A N10A Ta1A . . 122.9(2) ?
N11A N10A N9A . . 110.9(3) ?
N12A N11A N10A . . 108.1(3) ?
N11A N12A C15A . . 105.6(3) ?
C22A N13A Ta1A . . 143.6(2) ?
C22A N13A C23A . . 112.8(3) ?
C23A N13A Ta1A . . 103.6(2) ?
N19A N18A C31A . . 103.7(3) ?
N18A N19A Ta1A . . 129.5(2) ?
N18A N19A N20A . . 110.4(3) ?
N20A N19A Ta1A . . 120.06(19) ?
N19A N20A Ta2A . . 121.2(2) ?
N19A N20A N21A . . 109.5(3) ?
N21A N20A Ta2A . . 129.3(2) ?
N20A N21A C31A . . 103.7(3) ?
N15A N14A C24A . . 104.5(3) ?
N14A N15A Ta1A . . 128.1(2) ?
N14A N15A N16A . . 109.4(2) ?
N16A N15A Ta1A . . 121.48(19) ?
N15A N16A Ta2A . . 120.03(19) ?
N17A N16A Ta2A . . 129.0(2) ?
N17A N16A N15A . . 110.1(3) ?
N16A N17A C24A . . 103.8(3) ?
C38A N22A N23A . . 103.8(3) ?
N22A N23A Ta2A . . 123.8(2) ?
N24A N23A Ta2A . . 124.1(2) ?
N24A N23A N22A . . 111.2(3) ?
N25A N24A N23A . . 107.6(3) ?
N24A N25A C38A . . 105.5(3) ?
C45A N26A N27A . . 104.0(3) ?
N26A N27A Ta2A . . 127.4(2) ?
N28A N27A Ta2A . . 122.5(2) ?
N28A N27A N26A . . 110.0(3) ?
N29A N28A N27A . . 108.7(3) ?
N28A N29A C45A . . 105.5(3) ?
C52A N30A N31A . . 103.2(3) ?
N30A N31A Ta2A . . 127.5(2) ?
N32A N31A Ta2A . . 121.6(2) ?
N32A N31A N30A . . 110.8(3) ?
N33A N32A N31A . . 108.5(3) ?
N32A N33A C52A . . 105.3(3) ?
C59A N34A Ta2A . . 144.4(2) ?
C59A N34A C60A . . 112.5(3) ?
C60A N34A Ta2A . . 103.0(2) ?
H35D N35A H35E . . 107.7 ?
C61A N35A H35D . . 108.9 ?
C61A N35A H35E . . 108.9 ?
C61A N35A C62A . . 113.2(3) ?
C62A N35A H35D . . 108.9 ?
C62A N35A H35E . . 108.9 ?
H36D N36A H36E . . 107.8 ?
C63A N36A H36D . . 108.9 ?
C63A N36A H36E . . 108.9 ?
C63A N36A C64A . . 113.1(3) ?
C64A N36A H36D . . 108.9 ?
C64A N36A H36E . . 108.9 ?
N1A C1A N4A . . 112.0(3) ?
N1A C1A C2A . . 124.7(3) ?
N4A C1A C2A . . 123.2(3) ?
C3A C2A C1A . . 120.9(3) ?
C3A C2A C7A . . 119.7(3) ?
C7A C2A C1A . . 119.4(3) ?
C2A C3A H3A . . 119.9 ?
C4A C3A C2A . . 120.1(3) ?
C4A C3A H3A . . 119.9 ?
C3A C4A H4A . . 120.1 ?
C3A C4A C5A . . 119.7(4) ?
C5A C4A H4A . . 120.1 ?
C4A C5A H5A . . 119.8 ?
C6A C5A C4A . . 120.4(3) ?
C6A C5A H5A . . 119.8 ?
C5A C6A H6A . . 119.8 ?
C5A C6A C7A . . 120.4(4) ?
C7A C6A H6A . . 119.8 ?
C2A C7A H7A . . 120.2 ?
C6A C7A C2A . . 119.6(4) ?
C6A C7A H7A . . 120.2 ?
N5A C8A N8A . . 112.3(3) ?
N5A C8A C9A . . 125.2(3) ?
N8A C8A C9A . . 122.5(3) ?
C10A C9A C8A . . 121.2(3) ?
C10A C9A C14A . . 119.4(3) ?
C14A C9A C8A . . 119.3(3) ?
C9A C10A H10A . . 119.9 ?
C9A C10A C11A . . 120.3(4) ?
C11A C10A H10A . . 119.9 ?
C10A C11A H11A . . 119.9 ?
C12A C11A C10A . . 120.3(4) ?
C12A C11A H11A . . 119.9 ?
C11A C12A H12A . . 120.2 ?
C13A C12A C11A . . 119.7(4) ?
C13A C12A H12A . . 120.2 ?
C12A C13A H13A . . 119.7 ?
C12A C13A C14A . . 120.6(4) ?
C14A C13A H13A . . 119.7 ?
C9A C14A H14A . . 120.1 ?
C13A C14A C9A . . 119.8(4) ?
C13A C14A H14A . . 120.1 ?
N9A C15A N12A . . 112.3(3) ?
N9A C15A C16A . . 124.9(3) ?
N12A C15A C16A . . 122.7(3) ?
C17A C16A C15A . . 118.9(3) ?
C21A C16A C15A . . 121.6(3) ?
C21A C16A C17A . . 119.5(3) ?
C16A C17A H17A . . 119.9 ?
C18A C17A C16A . . 120.1(4) ?
C18A C17A H17A . . 119.9 ?
C17A C18A H18A . . 119.9 ?
C19A C18A C17A . . 120.2(4) ?
C19A C18A H18A . . 119.9 ?
C18A C19A H19A . . 120.0 ?
C18A C19A C20A . . 120.0(4) ?
C20A C19A H19A . . 120.0 ?
C19A C20A H20A . . 119.8 ?
C19A C20A C21A . . 120.3(4) ?
C21A C20A H20A . . 119.8 ?
C16A C21A C20A . . 119.9(4) ?
C16A C21A H21A . . 120.0 ?
C20A C21A H21A . . 120.0 ?
N13A C22A H22D . . 109.5 ?
N13A C22A H22E . . 109.5 ?
N13A C22A H22F . . 109.5 ?
H22D C22A H22E . . 109.5 ?
H22D C22A H22F . . 109.5 ?
H22E C22A H22F . . 109.5 ?
N13A C23A H23D . . 109.5 ?
N13A C23A H23E . . 109.5 ?
N13A C23A H23F . . 109.5 ?
H23D C23A H23E . . 109.5 ?
H23D C23A H23F . . 109.5 ?
H23E C23A H23F . . 109.5 ?
N18A C31A N21A . . 112.6(3) ?
N18A C31A C32A . . 124.2(3) ?
N21A C31A C32A . . 123.1(3) ?
C33A C32A C31A . . 119.9(3) ?
C33A C32A C37A . . 119.7(3) ?
C37A C32A C31A . . 120.3(3) ?
C32A C33A H33A . . 120.1 ?
C32A C33A C34A . . 119.9(3) ?
C34A C33A H33A . . 120.1 ?
C33A C34A H34A . . 120.0 ?
C35A C34A C33A . . 120.0(3) ?
C35A C34A H34A . . 120.0 ?
C34A C35A H35A . . 119.8 ?
C36A C35A C34A . . 120.4(3) ?
C36A C35A H35A . . 119.8 ?
C35A C36A H36A . . 120.0 ?
C35A C36A C37A . . 120.0(4) ?
C37A C36A H36A . . 120.0 ?
C32A C37A H37A . . 120.0 ?
C36A C37A C32A . . 120.0(4) ?
C36A C37A H37A . . 120.0 ?
N14A C24A N17A . . 112.2(3) ?
N14A C24A C25A . . 123.6(3) ?
N17A C24A C25A . . 124.2(3) ?
C30A C25A C24A . . 119.8(3) ?
C30A C25A C26A . . 119.9(3) ?
C26A C25A C24A . . 120.4(3) ?
C25A C30A H30A . . 119.9 ?
C29A C30A C25A . . 120.2(4) ?
C29A C30A H30A . . 119.9 ?
C30A C29A H29A . . 120.0 ?
C30A C29A C28A . . 119.9(4) ?
C28A C29A H29A . . 120.0 ?
C29A C28A H28A . . 120.1 ?
C27A C28A C29A . . 119.9(3) ?
C27A C28A H28A . . 120.1 ?
C28A C27A H27A . . 119.7 ?
C26A C27A C28A . . 120.6(3) ?
C26A C27A H27A . . 119.7 ?
C25A C26A H26A . . 120.2 ?
C27A C26A C25A . . 119.6(3) ?
C27A C26A H26A . . 120.2 ?
N22A C38A N25A . . 112.0(3) ?
N22A C38A C39A . . 124.1(3) ?
N25A C38A C39A . . 123.9(3) ?
C40A C39A C38A . . 120.5(3) ?
C44A C39A C38A . . 119.9(3) ?
C44A C39A C40A . . 119.6(3) ?
C39A C40A H40A . . 120.1 ?
C39A C40A C41A . . 119.7(4) ?
C41A C40A H40A . . 120.1 ?
C40A C41A H41A . . 119.9 ?
C42A C41A C40A . . 120.1(4) ?
C42A C41A H41A . . 119.9 ?
C41A C42A H42A . . 119.9 ?
C43A C42A C41A . . 120.2(4) ?
C43A C42A H42A . . 119.9 ?
C42A C43A H43A . . 119.9 ?
C42A C43A C44A . . 120.2(4) ?
C44A C43A H43A . . 119.9 ?
C39A C44A H44A . . 119.9 ?
C43A C44A C39A . . 120.1(4) ?
C43A C44A H44A . . 119.9 ?
N26A C45A N29A . . 111.7(3) ?
N26A C45A C46A . . 125.0(3) ?
N29A C45A C46A . . 123.3(3) ?
C51A C46A C45A . . 120.2(3) ?
C47A C46A C45A . . 120.9(3) ?
C47A C46A C51A . . 118.9(3) ?
C46A C51A H51A . . 119.9 ?
C50A C51A C46A . . 120.1(3) ?
C50A C51A H51A . . 119.9 ?
C51A C50A H50A . . 119.5 ?
C49A C50A C51A . . 120.9(4) ?
C49A C50A H50A . . 119.5 ?
C50A C49A H49A . . 120.5 ?
C50A C49A C48A . . 119.0(4) ?
C48A C49A H49A . . 120.5 ?
C49A C48A H48A . . 119.7 ?
C49A C48A C47A . . 120.6(4) ?
C47A C48A H48A . . 119.7 ?
C46A C47A H47A . . 119.7 ?
C48A C47A C46A . . 120.5(3) ?
C48A C47A H47A . . 119.7 ?
N30A C52A N33A . . 112.1(3) ?
N30A C52A C53A . . 125.4(3) ?
N33A C52A C53A . . 122.5(3) ?
C58A C53A C52A . . 119.3(3) ?
C54A C53A C52A . . 121.3(3) ?
C54A C53A C58A . . 119.5(3) ?
C53A C58A H58A . . 119.9 ?
C57A C58A C53A . . 120.1(4) ?
C57A C58A H58A . . 119.9 ?
C58A C57A H57A . . 119.7 ?
C58A C57A C56A . . 120.6(4) ?
C56A C57A H57A . . 119.7 ?
C57A C56A H56A . . 120.3 ?
C57A C56A C55A . . 119.5(3) ?
C55A C56A H56A . . 120.3 ?
C56A C55A H55A . . 119.9 ?
C56A C55A C54A . . 120.3(4) ?
C54A C55A H55A . . 119.9 ?
C53A C54A C55A . . 120.0(4) ?
C53A C54A H54A . . 120.0 ?
C55A C54A H54A . . 120.0 ?
N34A C59A H59D . . 109.5 ?
N34A C59A H59E . . 109.5 ?
N34A C59A H59F . . 109.5 ?
H59D C59A H59E . . 109.5 ?
H59D C59A H59F . . 109.5 ?
H59E C59A H59F . . 109.5 ?
N34A C60A H60D . . 109.5 ?
N34A C60A H60E . . 109.5 ?
N34A C60A H60F . . 109.5 ?
H60D C60A H60E . . 109.5 ?
H60D C60A H60F . . 109.5 ?
H60E C60A H60F . . 109.5 ?
N35A C61A H61D . . 109.5 ?
N35A C61A H61E . . 109.5 ?
N35A C61A H61F . . 109.5 ?
H61D C61A H61E . . 109.5 ?
H61D C61A H61F . . 109.5 ?
H61E C61A H61F . . 109.5 ?
N35A C62A H62D . . 109.5 ?
N35A C62A H62E . . 109.5 ?
N35A C62A H62F . . 109.5 ?
H62D C62A H62E . . 109.5 ?
H62D C62A H62F . . 109.5 ?
H62E C62A H62F . . 109.5 ?
N36A C63A H63D . . 109.5 ?
N36A C63A H63E . . 109.5 ?
N36A C63A H63F . . 109.5 ?
H63D C63A H63E . . 109.5 ?
H63D C63A H63F . . 109.5 ?
H63E C63A H63F . . 109.5 ?
N36A C64A H64D . . 109.5 ?
N36A C64A H64E . . 109.5 ?
N36A C64A H64F . . 109.5 ?
H64D C64A H64E . . 109.5 ?
H64D C64A H64F . . 109.5 ?
H64E C64A H64F . . 109.5 ?
H1SA C1S H1SB . . 109.5 ?
H1SA C1S H1SC . . 109.5 ?
H1SB C1S H1SC . . 109.5 ?
C2S C1S H1SA . . 109.5 ?
C2S C1S H1SB . . 109.5 ?
C2S C1S H1SC . . 109.5 ?
C3S C2S C1S . . 121.0 ?
C7S C2S C1S . . 120.9 ?
C7S C2S C3S . . 118.1 ?
C2S C3S H3S . . 119.5 ?
C4S C3S C2S . . 121.1 ?
C4S C3S H3S . . 119.5 ?
C3S C4S H4S . . 119.9 ?
C5S C4S C3S . . 120.1 ?
C5S C4S H4S . . 119.9 ?
C4S C5S H5S . . 120.3 ?
C4S C5S C6S . . 119.4 ?
C6S C5S H5S . . 120.3 ?
C5S C6S H6S . . 119.9 ?
C7S C6S C5S . . 120.1 ?
C7S C6S H6S . . 119.9 ?
C2S C7S H7S . . 119.5 ?
C6S C7S C2S . . 121.1 ?
C6S C7S H7S . . 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ta1 O1 . 1.938(2) y
Ta1 N2 . 2.204(3) y
Ta1 N6 . 2.202(3) y
Ta1 N10 . 2.213(3) y
Ta1 N13 . 1.924(3) y
Ta1 N15 . 2.265(3) y
Ta1 N19 . 2.283(3) y
Ta2 O1 . 1.921(2) y
Ta2 N16 . 2.280(3) y
Ta2 N20 . 2.281(3) y
Ta2 N23 . 2.204(3) y
Ta2 N27 . 2.218(3) y
Ta2 N31 . 2.194(3) y
Ta2 N34 . 1.928(3) y
N1 N2 . 1.346(4) ?
N1 C1 . 1.330(4) ?
N2 N3 . 1.334(4) ?
N3 N4 . 1.328(4) ?
N4 C1 . 1.344(5) ?
N5 N6 . 1.339(4) ?
N5 C8 . 1.337(5) ?
N6 N7 . 1.327(4) ?
N7 N8 . 1.337(4) ?
N8 C8 . 1.343(5) ?
N9 N10 . 1.342(4) ?
N9 C15 . 1.337(4) ?
N10 N11 . 1.327(4) ?
N11 N12 . 1.319(4) ?
N12 C15 . 1.344(5) ?
N13 C22 . 1.450(5) ?
N13 C23 . 1.473(4) ?
N14 N15 . 1.321(4) ?
N14 C24 . 1.340(4) ?
N15 N16 . 1.329(4) ?
N16 N17 . 1.330(4) ?
N17 C24 . 1.350(4) ?
N18 N19 . 1.323(4) ?
N18 C31 . 1.339(4) ?
N19 N20 . 1.328(4) ?
N20 N21 . 1.328(4) ?
N21 C31 . 1.345(5) ?
N22 N23 . 1.339(4) ?
N22 C38 . 1.331(4) ?
N23 N24 . 1.322(4) ?
N24 N25 . 1.322(4) ?
N25 C38 . 1.354(4) ?
N26 N27 . 1.345(4) ?
N26 C45 . 1.332(4) ?
N27 N28 . 1.329(4) ?
N28 N29 . 1.330(4) ?
N29 C45 . 1.344(5) ?
N30 N31 . 1.337(4) ?
N30 C52 . 1.331(4) ?
N31 N32 . 1.328(4) ?
N32 N33 . 1.328(4) ?
N33 C52 . 1.343(5) ?
N34 C59 . 1.458(5) ?
N34 C60 . 1.464(5) ?
N35 H35B . 0.9100 ?
N35 H35C . 0.9100 ?
N35 C61 . 1.488(5) ?
N35 C62 . 1.476(5) ?
N36 H36B . 0.9100 ?
N36 H36C . 0.9100 ?
N36 C63 . 1.475(5) ?
N36 C64 . 1.480(5) ?
C1 C2 . 1.477(5) ?
C2 C3 . 1.386(5) ?
C2 C7 . 1.398(5) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.380(5) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.388(5) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.384(6) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.392(5) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.468(5) ?
C9 C10 . 1.387(5) ?
C9 C14 . 1.388(5) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.387(5) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.376(6) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.381(6) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.388(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.471(5) ?
C16 C17 . 1.403(5) ?
C16 C21 . 1.385(5) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.382(5) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.383(6) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.380(6) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.386(5) ?
C21 H21 . 0.9500 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 C25 . 1.472(4) ?
C25 C26 . 1.389(5) ?
C25 C30 . 1.392(5) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.381(5) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.386(5) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.380(6) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.393(5) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.472(5) ?
C32 C33 . 1.384(5) ?
C32 C37 . 1.393(5) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.391(5) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.373(6) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.386(7) ?
C36 H36 . 0.9500 ?
C36 C37 . 1.387(5) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.471(4) ?
C39 C40 . 1.400(5) ?
C39 C44 . 1.386(5) ?
C40 H40 . 0.9500 ?
C40 C41 . 1.383(5) ?
C41 H41 . 0.9500 ?
C41 C42 . 1.380(5) ?
C42 H42 . 0.9500 ?
C42 C43 . 1.389(5) ?
C43 H43 . 0.9500 ?
C43 C44 . 1.384(5) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.476(5) ?
C46 C47 . 1.381(5) ?
C46 C51 . 1.397(5) ?
C47 H47 . 0.9500 ?
C47 C48 . 1.390(6) ?
C48 H48 . 0.9500 ?
C48 C49 . 1.376(6) ?
C49 H49 . 0.9500 ?
C49 C50 . 1.381(6) ?
C50 H50 . 0.9500 ?
C50 C51 . 1.382(5) ?
C51 H51 . 0.9500 ?
C52 C53 . 1.482(4) ?
C52 C53B . 1.478(4) ?
C53 C54 . 1.3900 ?
C53 C58 . 1.3900 ?
C54 H54 . 0.9500 ?
C54 C55 . 1.3900 ?
C55 H55 . 0.9500 ?
C55 C56 . 1.3900 ?
C56 H56 . 0.9500 ?
C56 C57 . 1.3900 ?
C57 H57 . 0.9500 ?
C57 C58 . 1.3900 ?
C58 H58 . 0.9500 ?
C53B C54B . 1.3900 ?
C53B C58B . 1.3900 ?
C54B H54B . 0.9500 ?
C54B C55B . 1.3900 ?
C55B H55B . 0.9500 ?
C55B C56B . 1.3900 ?
C56B H56B . 0.9500 ?
C56B C57B . 1.3900 ?
C57B H57B . 0.9500 ?
C57B C58B . 1.3900 ?
C58B H58B . 0.9500 ?
C59 H59A . 0.9800 ?
C59 H59B . 0.9800 ?
C59 H59C . 0.9800 ?
C60 H60A . 0.9800 ?
C60 H60B . 0.9800 ?
C60 H60C . 0.9800 ?
C61 H61A . 0.9800 ?
C61 H61B . 0.9800 ?
C61 H61C . 0.9800 ?
C62 H62A . 0.9800 ?
C62 H62B . 0.9800 ?
C62 H62C . 0.9800 ?
C63 H63A . 0.9800 ?
C63 H63B . 0.9800 ?
C63 H63C . 0.9800 ?
C64 H64A . 0.9800 ?
C64 H64B . 0.9800 ?
C64 H64C . 0.9800 ?
Ta1A O1A . 1.932(2) y
Ta1A N2A . 2.204(3) y
Ta1A N6A . 2.210(3) y
Ta1A N10A . 2.211(3) y
Ta1A N13A . 1.929(3) y
Ta1A N19A . 2.280(3) y
Ta1A N15A . 2.249(3) y
Ta2A O1A . 1.932(2) y
Ta2A N20A . 2.269(3) y
Ta2A N16A . 2.273(3) y
Ta2A N23A . 2.217(3) y
Ta2A N27A . 2.215(3) y
Ta2A N31A . 2.211(3) y
Ta2A N34A . 1.928(3) y
N1A N2A . 1.332(4) ?
N1A C1A . 1.332(4) ?
N2A N3A . 1.326(4) ?
N3A N4A . 1.329(4) ?
N4A C1A . 1.347(5) ?
N5A N6A . 1.340(4) ?
N5A C8A . 1.326(4) ?
N6A N7A . 1.322(4) ?
N7A N8A . 1.339(4) ?
N8A C8A . 1.345(5) ?
N9A N10A . 1.352(4) ?
N9A C15A . 1.332(4) ?
N10A N11A . 1.329(4) ?
N11A N12A . 1.326(4) ?
N12A C15A . 1.345(5) ?
N13A C22A . 1.447(4) ?
N13A C23A . 1.474(4) ?
N18A N19A . 1.324(4) ?
N18A C31A . 1.339(4) ?
N19A N20A . 1.328(4) ?
N20A N21A . 1.331(4) ?
N21A C31A . 1.345(4) ?
N14A N15A . 1.328(4) ?
N14A C24A . 1.336(4) ?
N15A N16A . 1.334(4) ?
N16A N17A . 1.324(4) ?
N17A C24A . 1.351(4) ?
N22A N23A . 1.336(4) ?
N22A C38A . 1.325(4) ?
N23A N24A . 1.333(4) ?
N24A N25A . 1.329(4) ?
N25A C38A . 1.351(5) ?
N26A N27A . 1.351(4) ?
N26A C45A . 1.331(4) ?
N27A N28A . 1.329(4) ?
N28A N29A . 1.327(4) ?
N29A C45A . 1.349(4) ?
N30A N31A . 1.343(4) ?
N30A C52A . 1.339(4) ?
N31A N32A . 1.330(4) ?
N32A N33A . 1.322(4) ?
N33A C52A . 1.348(4) ?
N34A C59A . 1.455(4) ?
N34A C60A . 1.469(4) ?
N35A H35D . 0.9100 ?
N35A H35E . 0.9100 ?
N35A C61A . 1.475(4) ?
N35A C62A . 1.477(5) ?
N36A H36D . 0.9100 ?
N36A H36E . 0.9100 ?
N36A C63A . 1.478(5) ?
N36A C64A . 1.484(5) ?
C1A C2A . 1.472(5) ?
C2A C3A . 1.390(5) ?
C2A C7A . 1.398(5) ?
C3A H3A . 0.9500 ?
C3A C4A . 1.389(5) ?
C4A H4A . 0.9500 ?
C4A C5A . 1.390(6) ?
C5A H5A . 0.9500 ?
C5A C6A . 1.374(6) ?
C6A H6A . 0.9500 ?
C6A C7A . 1.389(5) ?
C7A H7A . 0.9500 ?
C8A C9A . 1.475(5) ?
C9A C10A . 1.389(5) ?
C9A C14A . 1.392(5) ?
C10A H10A . 0.9500 ?
C10A C11A . 1.389(5) ?
C11A H11A . 0.9500 ?
C11A C12A . 1.381(6) ?
C12A H12A . 0.9500 ?
C12A C13A . 1.380(6) ?
C13A H13A . 0.9500 ?
C13A C14A . 1.391(5) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.479(5) ?
C16A C17A . 1.393(5) ?
C16A C21A . 1.382(5) ?
C17A H17A . 0.9500 ?
C17A C18A . 1.390(5) ?
C18A H18A . 0.9500 ?
C18A C19A . 1.377(6) ?
C19A H19A . 0.9500 ?
C19A C20A . 1.379(6) ?
C20A H20A . 0.9500 ?
C20A C21A . 1.395(5) ?
C21A H21A . 0.9500 ?
C22A H22D . 0.9800 ?
C22A H22E . 0.9800 ?
C22A H22F . 0.9800 ?
C23A H23D . 0.9800 ?
C23A H23E . 0.9800 ?
C23A H23F . 0.9800 ?
C31A C32A . 1.468(5) ?
C32A C33A . 1.385(5) ?
C32A C37A . 1.394(5) ?
C33A H33A . 0.9500 ?
C33A C34A . 1.392(5) ?
C34A H34A . 0.9500 ?
C34A C35A . 1.383(5) ?
C35A H35A . 0.9500 ?
C35A C36A . 1.372(6) ?
C36A H36A . 0.9500 ?
C36A C37A . 1.389(5) ?
C37A H37A . 0.9500 ?
C24A C25A . 1.468(5) ?
C25A C30A . 1.389(5) ?
C25A C26A . 1.393(5) ?
C30A H30A . 0.9500 ?
C30A C29A . 1.385(5) ?
C29A H29A . 0.9500 ?
C29A C28A . 1.385(6) ?
C28A H28A . 0.9500 ?
C28A C27A . 1.384(5) ?
C27A H27A . 0.9500 ?
C27A C26A . 1.382(5) ?
C26A H26A . 0.9500 ?
C38A C39A . 1.474(5) ?
C39A C40A . 1.394(5) ?
C39A C44A . 1.391(5) ?
C40A H40A . 0.9500 ?
C40A C41A . 1.396(5) ?
C41A H41A . 0.9500 ?
C41A C42A . 1.383(6) ?
C42A H42A . 0.9500 ?
C42A C43A . 1.379(6) ?
C43A H43A . 0.9500 ?
C43A C44A . 1.390(5) ?
C44A H44A . 0.9500 ?
C45A C46A . 1.470(5) ?
C46A C51A . 1.390(5) ?
C46A C47A . 1.388(5) ?
C51A H51A . 0.9500 ?
C51A C50A . 1.386(5) ?
C50A H50A . 0.9500 ?
C50A C49A . 1.380(6) ?
C49A H49A . 0.9500 ?
C49A C48A . 1.382(6) ?
C48A H48A . 0.9500 ?
C48A C47A . 1.384(5) ?
C47A H47A . 0.9500 ?
C52A C53A . 1.475(4) ?
C53A C58A . 1.399(5) ?
C53A C54A . 1.390(5) ?
C58A H58A . 0.9500 ?
C58A C57A . 1.382(5) ?
C57A H57A . 0.9500 ?
C57A C56A . 1.386(6) ?
C56A H56A . 0.9500 ?
C56A C55A . 1.391(6) ?
C55A H55A . 0.9500 ?
C55A C54A . 1.394(5) ?
C54A H54A . 0.9500 ?
C59A H59D . 0.9800 ?
C59A H59E . 0.9800 ?
C59A H59F . 0.9800 ?
C60A H60D . 0.9800 ?
C60A H60E . 0.9800 ?
C60A H60F . 0.9800 ?
C61A H61D . 0.9800 ?
C61A H61E . 0.9800 ?
C61A H61F . 0.9800 ?
C62A H62D . 0.9800 ?
C62A H62E . 0.9800 ?
C62A H62F . 0.9800 ?
C63A H63D . 0.9800 ?
C63A H63E . 0.9800 ?
C63A H63F . 0.9800 ?
C64A H64D . 0.9800 ?
C64A H64E . 0.9800 ?
C64A H64F . 0.9800 ?
C1S H1SA . 0.9800 ?
C1S H1SB . 0.9800 ?
C1S H1SC . 0.9800 ?
C1S C2S . 1.5076 ?
C2S C3S . 1.4025 ?
C2S C7S . 1.4023 ?
C3S H3S . 0.9500 ?
C3S C4S . 1.3964 ?
C4S H4S . 0.9500 ?
C4S C5S . 1.3961 ?
C5S H5S . 0.9500 ?
C5S C6S . 1.3967 ?
C6S H6S . 0.9500 ?
C6S C7S . 1.3962 ?
C7S H7S . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N35 H35B N24 . 0.91 2.00 2.875(4) 160.5 yes
N35 H35C N3 . 0.91 2.46 3.031(4) 121 yes
N35 H35C N7 . 0.91 2.12 2.943(4) 149.5 yes
N36 H36B N11 . 0.91 1.98 2.836(4) 156.0 yes
N36 H36C N28 . 0.91 2.17 2.978(5) 148.2 yes
N36 H36C N32 . 0.91 2.44 3.085(4) 127.6 yes
N35A H35D N3A . 0.91 2.05 2.867(4) 149.2 yes
N35A H35E N24A . 0.91 2.33 2.994(4) 130.1 yes
N35A H35E N28A . 0.91 2.20 2.954(4) 139.5 yes
N36A H36D N7A . 0.91 2.23 2.961(4) 137.4 yes
N36A H36D N11A . 0.91 2.34 2.981(4) 127.3 yes
N36A H36E N32A . 0.91 1.95 2.828(4) 160.9 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ta1 N2 N3 N4 . . . . -167.1(2) ?
Ta1 N6 N7 N8 . . . . -176.3(2) ?
Ta1 N10 N11 N12 . . . . 178.9(2) ?
Ta1 N15 N16 Ta2 . . . . -4.2(3) ?
Ta1 N15 N16 N17 . . . . 171.25(19) ?
Ta1 N19 N20 Ta2 . . . . -2.9(3) ?
Ta1 N19 N20 N21 . . . . 179.4(2) ?
Ta2 N16 N17 C24 . . . . 174.9(2) ?
Ta2 N20 N21 C31 . . . . -176.9(2) ?
Ta2 N23 N24 N25 . . . . 167.2(2) ?
Ta2 N27 N28 N29 . . . . -164.6(2) ?
Ta2 N31 N32 N33 . . . . -173.9(2) ?
N1 N2 N3 N4 . . . . -0.2(4) ?
N1 C1 C2 C3 . . . . 19.1(5) ?
N1 C1 C2 C7 . . . . -164.9(3) ?
N2 N1 C1 N4 . . . . -0.1(4) ?
N2 N1 C1 C2 . . . . -175.1(3) ?
N2 N3 N4 C1 . . . . 0.1(4) ?
N3 N4 C1 N1 . . . . 0.0(4) ?
N3 N4 C1 C2 . . . . 174.9(3) ?
N4 C1 C2 C3 . . . . -155.3(3) ?
N4 C1 C2 C7 . . . . 20.7(5) ?
N5 N6 N7 N8 . . . . -0.2(4) ?
N5 C8 C9 C10 . . . . 7.0(5) ?
N5 C8 C9 C14 . . . . -171.7(3) ?
N6 N5 C8 N8 . . . . -0.1(4) ?
N6 N5 C8 C9 . . . . 177.7(3) ?
N6 N7 N8 C8 . . . . 0.1(4) ?
N7 N8 C8 N5 . . . . 0.0(4) ?
N7 N8 C8 C9 . . . . -177.8(3) ?
N8 C8 C9 C10 . . . . -175.4(3) ?
N8 C8 C9 C14 . . . . 5.9(5) ?
N9 N10 N11 N12 . . . . 0.1(4) ?
N9 C15 C16 C17 . . . . 168.1(3) ?
N9 C15 C16 C21 . . . . -13.3(5) ?
N10 N9 C15 N12 . . . . 0.4(4) ?
N10 N9 C15 C16 . . . . 179.4(3) ?
N10 N11 N12 C15 . . . . 0.1(4) ?
N11 N12 C15 N9 . . . . -0.3(4) ?
N11 N12 C15 C16 . . . . -179.3(3) ?
N12 C15 C16 C17 . . . . -13.0(5) ?
N12 C15 C16 C21 . . . . 165.6(4) ?
N14 N15 N16 Ta2 . . . . -175.65(19) ?
N14 N15 N16 N17 . . . . -0.2(3) ?
N14 C24 C25 C26 . . . . -5.7(5) ?
N14 C24 C25 C30 . . . . 173.0(3) ?
N15 N14 C24 N17 . . . . -0.2(4) ?
N15 N14 C24 C25 . . . . 177.5(3) ?
N15 N16 N17 C24 . . . . 0.1(3) ?
N16 N17 C24 N14 . . . . 0.0(4) ?
N16 N17 C24 C25 . . . . -177.5(3) ?
N17 C24 C25 C26 . . . . 171.6(3) ?
N17 C24 C25 C30 . . . . -9.7(5) ?
N18 N19 N20 Ta2 . . . . 176.91(19) ?
N18 N19 N20 N21 . . . . -0.8(4) ?
N18 C31 C32 C33 . . . . -21.4(5) ?
N18 C31 C32 C37 . . . . 162.3(4) ?
N19 N18 C31 N21 . . . . -0.3(4) ?
N19 N18 C31 C32 . . . . 178.4(3) ?
N19 N20 N21 C31 . . . . 0.6(3) ?
N20 N21 C31 N18 . . . . -0.2(4) ?
N20 N21 C31 C32 . . . . -178.9(3) ?
N21 C31 C32 C33 . . . . 157.2(3) ?
N21 C31 C32 C37 . . . . -19.1(5) ?
N22 N23 N24 N25 . . . . 0.0(4) ?
N22 C38 C39 C40 . . . . 175.1(3) ?
N22 C38 C39 C44 . . . . -4.9(5) ?
N23 N22 C38 N25 . . . . 0.6(4) ?
N23 N22 C38 C39 . . . . -178.4(3) ?
N23 N24 N25 C38 . . . . 0.4(4) ?
N24 N25 C38 N22 . . . . -0.6(4) ?
N24 N25 C38 C39 . . . . 178.4(3) ?
N25 C38 C39 C40 . . . . -3.8(5) ?
N25 C38 C39 C44 . . . . 176.3(3) ?
N26 N27 N28 N29 . . . . -0.9(4) ?
N26 C45 C46 C47 . . . . -15.9(5) ?
N26 C45 C46 C51 . . . . 162.9(3) ?
N27 N26 C45 N29 . . . . -0.7(4) ?
N27 N26 C45 C46 . . . . -178.9(3) ?
N27 N28 N29 C45 . . . . 0.5(4) ?
N28 N29 C45 N26 . . . . 0.1(4) ?
N28 N29 C45 C46 . . . . 178.4(3) ?
N29 C45 C46 C47 . . . . 166.0(4) ?
N29 C45 C46 C51 . . . . -15.2(5) ?
N30 N31 N32 N33 . . . . -0.3(4) ?
N30 C52 C53 C54 . . . . 6.9(7) ?
N30 C52 C53 C58 . . . . -177.3(4) ?
N30 C52 C53B C54B . . . . -2.8(8) ?
N30 C52 C53B C58B . . . . 173.6(4) ?
N31 N30 C52 N33 . . . . -0.7(4) ?
N31 N30 C52 C53 . . . . -177.2(4) ?
N31 N30 C52 C53B . . . . -177.8(5) ?
N31 N32 N33 C52 . . . . -0.2(4) ?
N32 N33 C52 N30 . . . . 0.6(4) ?
N32 N33 C52 C53 . . . . 176.5(5) ?
N32 N33 C52 C53B . . . . 178.0(5) ?
N33 C52 C53 C54 . . . . -168.8(5) ?
N33 C52 C53 C58 . . . . 7.0(8) ?
N33 C52 C53B C54B . . . . -179.8(4) ?
N33 C52 C53B C58B . . . . -3.4(7) ?
C1 N1 N2 Ta1 . . . . 167.0(2) ?
C1 N1 N2 N3 . . . . 0.1(4) ?
C1 C2 C3 C4 . . . . 175.0(3) ?
C1 C2 C7 C6 . . . . -175.2(3) ?
C2 C3 C4 C5 . . . . 0.0(5) ?
C3 C2 C7 C6 . . . . 0.8(5) ?
C3 C4 C5 C6 . . . . 1.0(6) ?
C4 C5 C6 C7 . . . . -1.1(6) ?
C5 C6 C7 C2 . . . . 0.2(5) ?
C7 C2 C3 C4 . . . . -1.0(5) ?
C8 N5 N6 Ta1 . . . . 176.3(2) ?
C8 N5 N6 N7 . . . . 0.2(3) ?
C8 C9 C10 C11 . . . . -178.4(3) ?
C8 C9 C14 C13 . . . . 178.3(3) ?
C9 C10 C11 C12 . . . . 0.0(6) ?
C10 C9 C14 C13 . . . . -0.4(6) ?
C10 C11 C12 C13 . . . . -0.4(6) ?
C11 C12 C13 C14 . . . . 0.3(6) ?
C12 C13 C14 C9 . . . . 0.1(6) ?
C14 C9 C10 C11 . . . . 0.4(5) ?
C15 N9 N10 Ta1 . . . . -179.0(2) ?
C15 N9 N10 N11 . . . . -0.3(3) ?
C15 C16 C17 C18 . . . . 179.1(3) ?
C15 C16 C21 C20 . . . . -179.9(4) ?
C16 C17 C18 C19 . . . . 0.6(6) ?
C17 C16 C21 C20 . . . . -1.4(6) ?
C17 C18 C19 C20 . . . . -0.7(7) ?
C18 C19 C20 C21 . . . . -0.1(7) ?
C19 C20 C21 C16 . . . . 1.2(7) ?
C21 C16 C17 C18 . . . . 0.5(6) ?
C24 N14 N15 Ta1 . . . . -170.5(2) ?
C24 N14 N15 N16 . . . . 0.2(3) ?
C24 C25 C26 C27 . . . . 179.6(3) ?
C24 C25 C30 C29 . . . . -179.9(3) ?
C25 C26 C27 C28 . . . . 0.2(5) ?
C26 C25 C30 C29 . . . . -1.2(5) ?
C26 C27 C28 C29 . . . . -0.9(6) ?
C27 C28 C29 C30 . . . . 0.5(6) ?
C28 C29 C30 C25 . . . . 0.5(6) ?
C30 C25 C26 C27 . . . . 0.9(5) ?
C31 N18 N19 Ta1 . . . . -179.6(2) ?
C31 N18 N19 N20 . . . . 0.7(3) ?
C31 C32 C33 C34 . . . . -174.7(3) ?
C31 C32 C37 C36 . . . . 176.0(4) ?
C32 C33 C34 C35 . . . . -1.0(6) ?
C33 C32 C37 C36 . . . . -0.3(6) ?
C33 C34 C35 C36 . . . . -0.8(6) ?
C34 C35 C36 C37 . . . . 2.2(7) ?
C35 C36 C37 C32 . . . . -1.6(7) ?
C37 C32 C33 C34 . . . . 1.6(5) ?
C38 N22 N23 Ta2 . . . . -167.2(2) ?
C38 N22 N23 N24 . . . . -0.3(4) ?
C38 C39 C40 C41 . . . . 178.3(3) ?
C38 C39 C44 C43 . . . . -179.9(3) ?
C39 C40 C41 C42 . . . . 1.5(6) ?
C40 C39 C44 C43 . . . . 0.2(5) ?
C40 C41 C42 C43 . . . . 0.1(6) ?
C41 C42 C43 C44 . . . . -1.6(6) ?
C42 C43 C44 C39 . . . . 1.5(6) ?
C44 C39 C40 C41 . . . . -1.7(5) ?
C45 N26 N27 Ta2 . . . . 164.3(2) ?
C45 N26 N27 N28 . . . . 1.0(4) ?
C45 C46 C47 C48 . . . . -179.3(4) ?
C45 C46 C51 C50 . . . . -179.8(3) ?
C46 C47 C48 C49 . . . . -1.6(7) ?
C47 C46 C51 C50 . . . . -1.0(5) ?
C47 C48 C49 C50 . . . . 0.3(7) ?
C48 C49 C50 C51 . . . . 0.7(7) ?
C49 C50 C51 C46 . . . . -0.3(6) ?
C51 C46 C47 C48 . . . . 1.9(6) ?
C52 N30 N31 Ta2 . . . . 174.1(2) ?
C52 N30 N31 N32 . . . . 0.6(4) ?
C52 C53 C54 C55 . . . . 175.7(7) ?
C52 C53 C58 C57 . . . . -175.8(7) ?
C52 C53B C54B C55B . . . . 176.5(7) ?
C52 C53B C58B C57B . . . . -176.3(7) ?
C53 C54 C55 C56 . . . . 0.0 ?
C54 C53 C58 C57 . . . . 0.0 ?
C54 C55 C56 C57 . . . . 0.0 ?
C55 C56 C57 C58 . . . . 0.0 ?
C56 C57 C58 C53 . . . . 0.0 ?
C58 C53 C54 C55 . . . . 0.0 ?
C53B C54B C55B C56B . . . . 0.0 ?
C54B C53B C58B C57B . . . . 0.0 ?
C54B C55B C56B C57B . . . . 0.0 ?
C55B C56B C57B C58B . . . . 0.0 ?
C56B C57B C58B C53B . . . . 0.0 ?
C58B C53B C54B C55B . . . . 0.0 ?
Ta1A N2A N3A N4A . . . . 178.2(2) ?
Ta1A N6A N7A N8A . . . . -175.3(2) ?
Ta1A N10A N11A N12A . . . . 172.6(2) ?
Ta1A N19A N20A Ta2A . . . . 3.9(3) ?
Ta1A N19A N20A N21A . . . . -177.70(19) ?
Ta1A N15A N16A Ta2A . . . . -1.0(3) ?
Ta1A N15A N16A N17A . . . . 169.22(19) ?
Ta2A N20A N21A C31A . . . . 178.1(2) ?
Ta2A N16A N17A C24A . . . . 169.0(2) ?
Ta2A N23A N24A N25A . . . . 170.1(2) ?
Ta2A N27A N28A N29A . . . . -178.3(2) ?
Ta2A N31A N32A N33A . . . . 177.6(2) ?
N1A N2A N3A N4A . . . . 1.5(4) ?
N1A C1A C2A C3A . . . . -18.4(5) ?
N1A C1A C2A C7A . . . . 164.0(3) ?
N2A N1A C1A N4A . . . . 1.1(4) ?
N2A N1A C1A C2A . . . . 177.7(3) ?
N2A N3A N4A C1A . . . . -0.8(4) ?
N3A N4A C1A N1A . . . . -0.2(4) ?
N3A N4A C1A C2A . . . . -176.9(3) ?
N4A C1A C2A C3A . . . . 157.9(4) ?
N4A C1A C2A C7A . . . . -19.6(5) ?
N5A N6A N7A N8A . . . . 1.5(4) ?
N5A C8A C9A C10A . . . . -12.4(5) ?
N5A C8A C9A C14A . . . . 167.2(4) ?
N6A N5A C8A N8A . . . . 2.1(4) ?
N6A N5A C8A C9A . . . . -178.9(3) ?
N6A N7A N8A C8A . . . . -0.1(4) ?
N7A N8A C8A N5A . . . . -1.3(4) ?
N7A N8A C8A C9A . . . . 179.7(3) ?
N8A C8A C9A C10A . . . . 166.4(3) ?
N8A C8A C9A C14A . . . . -14.0(5) ?
N9A N10A N11A N12A . . . . -0.4(4) ?
N9A C15A C16A C17A . . . . 158.5(3) ?
N9A C15A C16A C21A . . . . -21.8(5) ?
N10A N9A C15A N12A . . . . 0.2(4) ?
N10A N9A C15A C16A . . . . -178.8(3) ?
N10A N11A N12A C15A . . . . 0.5(4) ?
N11A N12A C15A N9A . . . . -0.4(4) ?
N11A N12A C15A C16A . . . . 178.6(3) ?
N12A C15A C16A C17A . . . . -20.4(5) ?
N12A C15A C16A C21A . . . . 159.3(3) ?
N18A N19A N20A Ta2A . . . . -177.79(19) ?
N18A N19A N20A N21A . . . . 0.6(3) ?
N18A C31A C32A C33A . . . . -8.4(5) ?
N18A C31A C32A C37A . . . . 175.1(3) ?
N19A N18A C31A N21A . . . . 0.8(4) ?
N19A N18A C31A C32A . . . . 178.7(3) ?
N19A N20A N21A C31A . . . . -0.1(3) ?
N20A N21A C31A N18A . . . . -0.4(4) ?
N20A N21A C31A C32A . . . . -178.4(3) ?
N21A C31A C32A C33A . . . . 169.3(3) ?
N21A C31A C32A C37A . . . . -7.2(5) ?
N14A N15A N16A Ta2A . . . . -170.18(19) ?
N14A N15A N16A N17A . . . . 0.1(3) ?
N14A C24A C25A C30A . . . . -159.8(3) ?
N14A C24A C25A C26A . . . . 19.4(5) ?
N15A N14A C24A N17A . . . . -0.1(4) ?
N15A N14A C24A C25A . . . . 178.0(3) ?
N15A N16A N17A C24A . . . . -0.1(3) ?
N16A N17A C24A N14A . . . . 0.2(4) ?
N16A N17A C24A C25A . . . . -177.9(3) ?
N17A C24A C25A C30A . . . . 18.1(5) ?
N17A C24A C25A C26A . . . . -162.7(3) ?
N22A N23A N24A N25A . . . . 0.7(4) ?
N22A C38A C39A C40A . . . . 162.9(3) ?
N22A C38A C39A C44A . . . . -16.3(5) ?
N23A N22A C38A N25A . . . . 0.7(4) ?
N23A N22A C38A C39A . . . . -179.5(3) ?
N23A N24A N25A C38A . . . . -0.2(4) ?
N24A N25A C38A N22A . . . . -0.3(4) ?
N24A N25A C38A C39A . . . . 179.9(3) ?
N25A C38A C39A C40A . . . . -17.3(5) ?
N25A C38A C39A C44A . . . . 163.5(4) ?
N26A N27A N28A N29A . . . . 0.9(4) ?
N26A C45A C46A C51A . . . . -179.1(3) ?
N26A C45A C46A C47A . . . . 2.6(5) ?
N27A N26A C45A N29A . . . . 1.2(4) ?
N27A N26A C45A C46A . . . . -179.0(3) ?
N27A N28A N29A C45A . . . . -0.2(4) ?
N28A N29A C45A N26A . . . . -0.7(4) ?
N28A N29A C45A C46A . . . . 179.6(3) ?
N29A C45A C46A C51A . . . . 0.7(5) ?
N29A C45A C46A C47A . . . . -177.6(3) ?
N30A N31A N32A N33A . . . . 0.0(4) ?
N30A C52A C53A C58A . . . . 178.2(3) ?
N30A C52A C53A C54A . . . . -1.5(5) ?
N31A N30A C52A N33A . . . . 0.1(4) ?
N31A N30A C52A C53A . . . . -179.3(3) ?
N31A N32A N33A C52A . . . . 0.0(4) ?
N32A N33A C52A N30A . . . . -0.1(4) ?
N32A N33A C52A C53A . . . . 179.3(3) ?
N33A C52A C53A C58A . . . . -1.1(5) ?
N33A C52A C53A C54A . . . . 179.2(3) ?
C1A N1A N2A Ta1A . . . . -178.2(2) ?
C1A N1A N2A N3A . . . . -1.5(4) ?
C1A C2A C3A C4A . . . . -177.6(3) ?
C1A C2A C7A C6A . . . . 177.7(3) ?
C2A C3A C4A C5A . . . . -0.3(5) ?
C3A C2A C7A C6A . . . . 0.1(5) ?
C3A C4A C5A C6A . . . . 0.5(6) ?
C4A C5A C6A C7A . . . . -0.4(6) ?
C5A C6A C7A C2A . . . . 0.1(6) ?
C7A C2A C3A C4A . . . . 0.0(5) ?
C8A N5A N6A Ta1A . . . . 174.4(2) ?
C8A N5A N6A N7A . . . . -2.2(4) ?
C8A C9A C10A C11A . . . . 179.0(3) ?
C8A C9A C14A C13A . . . . -178.7(4) ?
C9A C10A C11A C12A . . . . -0.6(5) ?
C10A C9A C14A C13A . . . . 0.9(6) ?
C10A C11A C12A C13A . . . . 1.5(6) ?
C11A C12A C13A C14A . . . . -1.2(7) ?
C12A C13A C14A C9A . . . . 0.0(7) ?
C14A C9A C10A C11A . . . . -0.6(5) ?
C15A N9A N10A Ta1A . . . . -172.6(2) ?
C15A N9A N10A N11A . . . . 0.1(3) ?
C15A C16A C17A C18A . . . . -179.7(3) ?
C15A C16A C21A C20A . . . . 179.5(4) ?
C16A C17A C18A C19A . . . . 0.0(6) ?
C17A C16A C21A C20A . . . . -0.9(6) ?
C17A C18A C19A C20A . . . . -0.4(6) ?
C18A C19A C20A C21A . . . . 0.1(7) ?
C19A C20A C21A C16A . . . . 0.5(6) ?
C21A C16A C17A C18A . . . . 0.6(6) ?
C31A N18A N19A Ta1A . . . . 177.3(2) ?
C31A N18A N19A N20A . . . . -0.8(3) ?
C31A C32A C33A C34A . . . . -175.8(3) ?
C31A C32A C37A C36A . . . . 176.4(4) ?
C32A C33A C34A C35A . . . . -0.2(5) ?
C33A C32A C37A C36A . . . . -0.1(6) ?
C33A C34A C35A C36A . . . . -1.1(6) ?
C34A C35A C36A C37A . . . . 1.8(6) ?
C35A C36A C37A C32A . . . . -1.2(6) ?
C37A C32A C33A C34A . . . . 0.8(5) ?
C24A N14A N15A Ta1A . . . . -168.2(2) ?
C24A N14A N15A N16A . . . . 0.0(3) ?
C24A C25A C30A C29A . . . . -179.5(4) ?
C24A C25A C26A C27A . . . . 178.7(3) ?
C25A C30A C29A C28A . . . . 0.8(7) ?
C30A C25A C26A C27A . . . . -2.0(5) ?
C30A C29A C28A C27A . . . . -2.0(7) ?
C29A C28A C27A C26A . . . . 1.2(6) ?
C28A C27A C26A C25A . . . . 0.8(5) ?
C26A C25A C30A C29A . . . . 1.2(6) ?
C38A N22A N23A Ta2A . . . . -170.3(2) ?
C38A N22A N23A N24A . . . . -0.9(4) ?
C38A C39A C40A C41A . . . . -179.6(4) ?
C38A C39A C44A C43A . . . . 179.9(3) ?
C39A C40A C41A C42A . . . . 0.1(7) ?
C40A C39A C44A C43A . . . . 0.7(6) ?
C40A C41A C42A C43A . . . . 0.0(7) ?
C41A C42A C43A C44A . . . . 0.3(7) ?
C42A C43A C44A C39A . . . . -0.6(6) ?
C44A C39A C40A C41A . . . . -0.4(6) ?
C45A N26A N27A Ta2A . . . . 177.9(2) ?
C45A N26A N27A N28A . . . . -1.3(3) ?
C45A C46A C51A C50A . . . . -178.9(3) ?
C45A C46A C47A C48A . . . . 178.5(3) ?
C46A C51A C50A C49A . . . . 0.7(6) ?
C51A C46A C47A C48A . . . . 0.1(5) ?
C51A C50A C49A C48A . . . . -0.4(7) ?
C50A C49A C48A C47A . . . . 0.0(6) ?
C49A C48A C47A C46A . . . . 0.1(6) ?
C47A C46A C51A C50A . . . . -0.5(5) ?
C52A N30A N31A Ta2A . . . . -177.4(2) ?
C52A N30A N31A N32A . . . . -0.1(3) ?
C52A C53A C58A C57A . . . . -179.5(3) ?
C52A C53A C54A C55A . . . . 179.9(3) ?
C53A C58A C57A C56A . . . . -0.1(6) ?
C58A C53A C54A C55A . . . . 0.1(5) ?
C58A C57A C56A C55A . . . . -0.5(6) ?
C57A C56A C55A C54A . . . . 1.0(6) ?
C56A C55A C54A C53A . . . . -0.8(5) ?
C54A C53A C58A C57A . . . . 0.3(5) ?
C1S C2S C3S C4S . . . . -178.6 ?
C1S C2S C7S C6S . . . . 178.6 ?
C2S C3S C4S C5S . . . . -0.1 ?
C3S C2S C7S C6S . . . . -0.2 ?
C3S C4S C5S C6S . . . . -0.1 ?
C4S C5S C6S C7S . . . . 0.1 ?
C5S C6S C7S C2S . . . . 0.0 ?
C7S C2S C3S C4S . . . . 0.2 ?
