#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016033.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_7016033
loop_
_publ_author_name
'Watanabe, Takahito'
'Kurogi, Takashi'
'Ishida, Yutaka'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 Insertion and reduction chemistry of isocyanide with a cyclometalated
 ditantalum hydride complex.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7701
_journal_page_last               7703
_journal_paper_doi               10.1039/c1dt10040h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '(C85 H118 K N3 O7 Ta2), 2(C6 H14)'
_chemical_formula_sum            'C97 H146 K N3 O7 Ta2'
_chemical_formula_weight         1867.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.9870(15)
_cell_angle_beta                 95.320(3)
_cell_angle_gamma                109.979(3)
_cell_formula_units_Z            2
_cell_length_a                   16.441(5)
_cell_length_b                   17.510(5)
_cell_length_c                   17.751(5)
_cell_measurement_reflns_used    13222
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0222
_cell_volume                     4666(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37406
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.441
_exptl_absorpt_correction_T_max  0.7751
_exptl_absorpt_correction_T_min  0.7109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         20495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+20.1651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                17425
_reflns_number_total             20495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10040h.txt
_cod_data_source_block           5-K_imine-iminoacyl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.615739(12) 0.782707(11) 0.299137(10) 0.01080(5) Uani 1 1 d . . .
Ta2 Ta 0.307967(12) 0.658123(11) 0.298458(10) 0.01024(5) Uani 1 1 d . A .
K1 K 0.39355(7) 0.85070(7) 0.24792(7) 0.0219(2) Uani 1 1 d . A .
N1 N 0.7440(2) 0.8369(2) 0.2561(2) 0.0166(8) Uani 1 1 d . . .
N2 N 0.5751(2) 0.6929(2) 0.3646(2) 0.0130(8) Uani 1 1 d . . .
N3 N 0.3796(2) 0.7556(2) 0.3791(2) 0.0129(8) Uani 1 1 d . . .
O1 O 0.6691(2) 0.87928(19) 0.38893(18) 0.0140(7) Uani 1 1 d . . .
O2 O 0.55150(19) 0.85055(19) 0.25660(17) 0.0128(6) Uani 1 1 d . A .
O3 O 0.57939(19) 0.70464(19) 0.19905(17) 0.0125(6) Uani 1 1 d . A .
O4 O 0.2123(2) 0.6909(2) 0.25573(18) 0.0171(7) Uani 1 1 d . A .
O5 O 0.3629(2) 0.68419(19) 0.20591(17) 0.0137(6) Uani 1 1 d . A .
O6 O 0.2356(2) 0.57648(18) 0.35016(18) 0.0131(6) Uani 1 1 d . A .
O7 O 0.3855(3) 0.9997(3) 0.2540(3) 0.0598(14) Uiso 1 1 d . . .
C1 C 0.7467(3) 0.7852(3) 0.2967(3) 0.0179(10) Uani 1 1 d . . .
H1 H 0.7855 0.7608 0.3157 0.021 Uiso 1 1 calc R . .
C2 C 0.8171(3) 0.8817(3) 0.2164(3) 0.0174(10) Uani 1 1 d . . .
C3 C 0.9005(3) 0.9258(3) 0.2763(3) 0.0265(12) Uani 1 1 d . . .
H2 H 0.8900 0.9646 0.3177 0.040 Uiso 1 1 calc R . .
H3 H 0.9481 0.9567 0.2513 0.040 Uiso 1 1 calc R . .
H4 H 0.9168 0.8845 0.2983 0.040 Uiso 1 1 calc R . .
C4 C 0.7928(4) 0.9449(4) 0.1812(4) 0.0340(14) Uani 1 1 d . . .
H5 H 0.7367 0.9171 0.1460 0.051 Uiso 1 1 calc R . .
H6 H 0.8385 0.9717 0.1524 0.051 Uiso 1 1 calc R . .
H7 H 0.7875 0.9872 0.2225 0.051 Uiso 1 1 calc R . .
C5 C 0.8280(3) 0.8159(3) 0.1540(3) 0.0281(12) Uani 1 1 d . . .
H8 H 0.8442 0.7758 0.1784 0.042 Uiso 1 1 calc R . .
H9 H 0.8742 0.8427 0.1257 0.042 Uiso 1 1 calc R . .
H10 H 0.7726 0.7867 0.1179 0.042 Uiso 1 1 calc R . .
C6 C 0.5116(3) 0.7227(3) 0.3581(2) 0.0118(9) Uani 1 1 d . . .
C7 C 0.5867(3) 0.6326(3) 0.4106(3) 0.0169(10) Uani 1 1 d . . .
C8 C 0.5976(3) 0.6718(3) 0.4967(3) 0.0215(11) Uani 1 1 d . . .
H11 H 0.6473 0.7251 0.5099 0.032 Uiso 1 1 calc R . .
H12 H 0.6085 0.6343 0.5279 0.032 Uiso 1 1 calc R . .
H13 H 0.5440 0.6812 0.5075 0.032 Uiso 1 1 calc R . .
C9 C 0.5072(3) 0.5508(3) 0.3887(3) 0.0204(11) Uani 1 1 d . . .
H14 H 0.4544 0.5617 0.3996 0.031 Uiso 1 1 calc R . .
H15 H 0.5163 0.5119 0.4193 0.031 Uiso 1 1 calc R . .
H16 H 0.5003 0.5264 0.3334 0.031 Uiso 1 1 calc R . .
C10 C 0.6685(3) 0.6155(3) 0.3941(3) 0.0242(11) Uani 1 1 d . . .
H17 H 0.6602 0.5879 0.3395 0.036 Uiso 1 1 calc R . .
H18 H 0.6792 0.5794 0.4271 0.036 Uiso 1 1 calc R . .
H19 H 0.7188 0.6682 0.4052 0.036 Uiso 1 1 calc R . .
C11 C 0.4317(3) 0.7044(3) 0.3868(2) 0.0125(9) Uani 1 1 d . . .
H20 H 0.4282 0.6792 0.4334 0.015 Uiso 1 1 calc R . .
C12 C 0.3827(3) 0.8208(3) 0.4464(3) 0.0174(10) Uani 1 1 d . . .
C13 C 0.3382(4) 0.8769(3) 0.4183(3) 0.0259(12) Uani 1 1 d . . .
H21 H 0.3778 0.9150 0.3917 0.039 Uiso 1 1 calc R . .
H22 H 0.3246 0.9093 0.4629 0.039 Uiso 1 1 calc R . .
H23 H 0.2839 0.8425 0.3824 0.039 Uiso 1 1 calc R . .
C14 C 0.3343(3) 0.7783(3) 0.5066(3) 0.0217(11) Uani 1 1 d . . .
H24 H 0.2730 0.7456 0.4836 0.033 Uiso 1 1 calc R . .
H25 H 0.3367 0.8208 0.5516 0.033 Uiso 1 1 calc R . .
H26 H 0.3625 0.7414 0.5231 0.033 Uiso 1 1 calc R . .
C15 C 0.4779(3) 0.8724(3) 0.4833(3) 0.0282(12) Uani 1 1 d . . .
H27 H 0.5051 0.8365 0.5032 0.042 Uiso 1 1 calc R . .
H28 H 0.4795 0.9168 0.5261 0.042 Uiso 1 1 calc R . .
H29 H 0.5101 0.8970 0.4443 0.042 Uiso 1 1 calc R . .
C16 C 0.7333(3) 0.9569(3) 0.4081(3) 0.0146(9) Uani 1 1 d . . .
C17 C 0.8081(3) 0.9750(3) 0.4654(3) 0.0199(10) Uani 1 1 d . . .
C18 C 0.8776(3) 1.0509(3) 0.4722(3) 0.0220(11) Uani 1 1 d . . .
H30 H 0.9292 1.0627 0.5081 0.026 Uiso 1 1 calc R . .
C19 C 0.8755(3) 1.1094(3) 0.4298(3) 0.0240(11) Uani 1 1 d . . .
C20 C 0.7957(3) 1.0949(3) 0.3843(3) 0.0214(11) Uani 1 1 d . . .
H31 H 0.7901 1.1370 0.3591 0.026 Uiso 1 1 calc R . .
C21 C 0.7244(3) 1.0214(3) 0.3746(3) 0.0163(10) Uani 1 1 d . . .
C22 C 0.6367(3) 1.0167(3) 0.3338(3) 0.0172(10) Uani 1 1 d . . .
H32 H 0.5894 0.9769 0.3537 0.021 Uiso 1 1 calc R . .
H33 H 0.6321 1.0721 0.3484 0.021 Uiso 1 1 calc R . .
C23 C 0.5786(3) 0.9065(3) 0.2118(3) 0.0133(9) Uani 1 1 d . . .
C24 C 0.6205(3) 0.9908(3) 0.2468(3) 0.0157(10) Uani 1 1 d . A .
C25 C 0.6455(3) 1.0483(3) 0.1996(3) 0.0171(10) Uani 1 1 d . . .
H34 H 0.6736 1.1057 0.2234 0.020 Uiso 1 1 calc R A .
C26 C 0.6304(3) 1.0239(3) 0.1185(3) 0.0167(10) Uani 1 1 d . A .
C27 C 0.5857(3) 0.9395(3) 0.0859(3) 0.0175(10) Uani 1 1 d . . .
H35 H 0.5732 0.9215 0.0310 0.021 Uiso 1 1 calc R A .
C28 C 0.5586(3) 0.8801(3) 0.1311(3) 0.0146(9) Uani 1 1 d . A .
C29 C 0.5082(3) 0.7881(3) 0.0968(3) 0.0162(10) Uani 1 1 d . . .
H36 H 0.4730 0.7639 0.1351 0.019 Uiso 1 1 calc R A .
H37 H 0.4667 0.7828 0.0504 0.019 Uiso 1 1 calc R . .
C30 C 0.5876(3) 0.6895(3) 0.1226(3) 0.0137(9) Uani 1 1 d . . .
C31 C 0.6170(3) 0.6258(3) 0.0902(3) 0.0179(10) Uani 1 1 d . A .
C32 C 0.6357(3) 0.6235(3) 0.0153(3) 0.0203(11) Uani 1 1 d . . .
H38 H 0.6581 0.5827 -0.0061 0.024 Uiso 1 1 calc R A .
C33 C 0.6237(3) 0.6767(3) -0.0302(3) 0.0200(10) Uani 1 1 d . A .
C34 C 0.5835(3) 0.7308(3) -0.0005(3) 0.0205(10) Uani 1 1 d . . .
H39 H 0.5695 0.7648 -0.0320 0.025 Uiso 1 1 calc R A .
C35 C 0.5632(3) 0.7367(3) 0.0737(3) 0.0143(9) Uani 1 1 d . A .
C36 C 0.8096(3) 0.9199(3) 0.5236(3) 0.0211(11) Uani 1 1 d . . .
C37 C 0.7256(4) 0.9043(3) 0.5599(3) 0.0271(12) Uani 1 1 d . . .
H40 H 0.6743 0.8735 0.5195 0.041 Uiso 1 1 calc R . .
H41 H 0.7224 0.9577 0.5840 0.041 Uiso 1 1 calc R . .
H42 H 0.7266 0.8717 0.5994 0.041 Uiso 1 1 calc R . .
C38 C 0.8173(3) 0.8385(3) 0.4846(3) 0.0255(12) Uani 1 1 d . . .
H43 H 0.7674 0.8083 0.4427 0.038 Uiso 1 1 calc R . .
H44 H 0.8174 0.8043 0.5228 0.038 Uiso 1 1 calc R . .
H45 H 0.8721 0.8506 0.4632 0.038 Uiso 1 1 calc R . .
C39 C 0.8878(4) 0.9631(3) 0.5904(3) 0.0314(13) Uani 1 1 d . . .
H46 H 0.8841 0.9279 0.6283 0.047 Uiso 1 1 calc R . .
H47 H 0.8864 1.0169 0.6157 0.047 Uiso 1 1 calc R . .
H48 H 0.9428 0.9720 0.5698 0.047 Uiso 1 1 calc R . .
C40 C 0.9541(4) 1.1876(3) 0.4357(3) 0.0319(13) Uani 1 1 d . . .
H49 H 0.9905 1.2023 0.4867 0.048 Uiso 1 1 calc R . .
H50 H 0.9344 1.2332 0.4288 0.048 Uiso 1 1 calc R . .
H51 H 0.9885 1.1782 0.3952 0.048 Uiso 1 1 calc R . .
C41 C 0.6629(3) 1.0902(3) 0.0710(3) 0.0208(11) Uani 1 1 d . . .
C42 C 0.6404(4) 1.0534(3) -0.0163(3) 0.0288(13) Uani 1 1 d . A .
H52 H 0.5766 1.0283 -0.0318 0.043 Uiso 1 1 calc R . .
H53 H 0.6660 1.0107 -0.0290 0.043 Uiso 1 1 calc R . .
H54 H 0.6643 1.0977 -0.0442 0.043 Uiso 1 1 calc R . .
C43 C 0.7637(3) 1.1323(4) 0.0930(3) 0.0312(13) Uani 1 1 d . A .
H55 H 0.7846 1.1787 0.0669 0.047 Uiso 1 1 calc R . .
H56 H 0.7908 1.0916 0.0767 0.047 Uiso 1 1 calc R . .
H57 H 0.7797 1.1535 0.1492 0.047 Uiso 1 1 calc R . .
C44 C 0.6218(4) 1.1565(3) 0.0888(3) 0.0298(13) Uani 1 1 d . A .
H58 H 0.6449 1.1997 0.0596 0.045 Uiso 1 1 calc R . .
H59 H 0.6363 1.1817 0.1444 0.045 Uiso 1 1 calc R . .
H60 H 0.5579 1.1305 0.0737 0.045 Uiso 1 1 calc R . .
C45 C 0.6273(3) 0.5588(3) 0.1319(3) 0.0212(11) Uani 1 1 d . . .
C46 C 0.5495(3) 0.5268(3) 0.1744(3) 0.0272(12) Uani 1 1 d . A .
H61 H 0.5497 0.5722 0.2155 0.041 Uiso 1 1 calc R . .
H62 H 0.5545 0.4812 0.1974 0.041 Uiso 1 1 calc R . .
H63 H 0.4945 0.5066 0.1376 0.041 Uiso 1 1 calc R . .
C47 C 0.6276(4) 0.4819(3) 0.0746(3) 0.0323(13) Uani 1 1 d . A .
H64 H 0.5751 0.4609 0.0347 0.049 Uiso 1 1 calc R . .
H65 H 0.6278 0.4384 0.1026 0.049 Uiso 1 1 calc R . .
H66 H 0.6801 0.4976 0.0500 0.049 Uiso 1 1 calc R . .
C48 C 0.7135(3) 0.5939(3) 0.1896(3) 0.0252(11) Uani 1 1 d . A .
H67 H 0.7628 0.6139 0.1620 0.038 Uiso 1 1 calc R . .
H68 H 0.7199 0.5501 0.2146 0.038 Uiso 1 1 calc R . .
H69 H 0.7128 0.6402 0.2292 0.038 Uiso 1 1 calc R . .
C49 C 0.6473(4) 0.6723(4) -0.1102(3) 0.0307(13) Uani 1 1 d . . .
H70 H 0.6036 0.6823 -0.1445 0.046 Uiso 1 1 calc R A .
H71 H 0.6485 0.6170 -0.1303 0.046 Uiso 1 1 calc R . .
H72 H 0.7053 0.7147 -0.1080 0.046 Uiso 1 1 calc R . .
C50 C 0.1710(3) 0.7290(3) 0.2149(3) 0.0155(9) Uani 1 1 d . . .
C51 C 0.1019(3) 0.7503(3) 0.2441(3) 0.0164(10) Uani 1 1 d . A .
C52 C 0.0724(3) 0.8037(3) 0.2099(3) 0.0213(11) Uani 1 1 d . . .
H73 H 0.0296 0.8217 0.2316 0.026 Uiso 1 1 calc R A .
C53 C 0.1022(3) 0.8321(3) 0.1456(3) 0.0219(11) Uani 1 1 d . A .
C54 C 0.1595(3) 0.8001(3) 0.1119(3) 0.0190(10) Uani 1 1 d . . .
H74 H 0.1763 0.8147 0.0650 0.023 Uiso 1 1 calc R A .
C55 C 0.1938(3) 0.7475(3) 0.1428(3) 0.0155(9) Uani 1 1 d . A .
C56 C 0.2500(3) 0.7125(3) 0.0933(3) 0.0160(10) Uani 1 1 d . . .
H75 H 0.2328 0.7131 0.0386 0.019 Uiso 1 1 calc R A .
H76 H 0.3121 0.7501 0.1097 0.019 Uiso 1 1 calc R . .
C57 C 0.2993(3) 0.6157(3) 0.1560(3) 0.0124(9) Uani 1 1 d . . .
C58 C 0.2431(3) 0.6253(3) 0.0978(3) 0.0151(9) Uani 1 1 d . A .
C59 C 0.1777(3) 0.5551(3) 0.0531(3) 0.0163(10) Uani 1 1 d . . .
H77 H 0.1417 0.5609 0.0111 0.020 Uiso 1 1 calc R A .
C60 C 0.1624(3) 0.4754(3) 0.0675(2) 0.0145(9) Uani 1 1 d . A .
C61 C 0.2134(3) 0.4694(3) 0.1321(3) 0.0151(9) Uani 1 1 d . . .
H78 H 0.2004 0.4170 0.1461 0.018 Uiso 1 1 calc R A .
C62 C 0.2832(3) 0.5388(3) 0.1768(3) 0.0135(9) Uani 1 1 d . A .
C63 C 0.3347(3) 0.5440(3) 0.2532(2) 0.0112(9) Uani 1 1 d . . .
H79 H 0.3982 0.5543 0.2518 0.013 Uiso 1 1 calc R A .
C64 C 0.2393(3) 0.4984(3) 0.3467(3) 0.0124(9) Uani 1 1 d . . .
C65 C 0.1952(3) 0.4447(3) 0.3913(3) 0.0150(9) Uani 1 1 d . A .
C66 C 0.2045(3) 0.3671(3) 0.3808(3) 0.0185(10) Uani 1 1 d . . .
H80 H 0.1747 0.3287 0.4100 0.022 Uiso 1 1 calc R A .
C67 C 0.2552(3) 0.3438(3) 0.3299(3) 0.0206(11) Uani 1 1 d . A .
C68 C 0.3006(3) 0.4007(3) 0.2891(3) 0.0183(10) Uani 1 1 d . . .
H81 H 0.3381 0.3868 0.2562 0.022 Uiso 1 1 calc R A .
C69 C 0.2922(3) 0.4782(3) 0.2956(2) 0.0132(9) Uani 1 1 d . A .
C70 C 0.0548(3) 0.7073(3) 0.3052(3) 0.0181(10) Uani 1 1 d . . .
C71 C 0.1133(4) 0.7286(4) 0.3841(3) 0.0277(12) Uani 1 1 d . A .
H82 H 0.1632 0.7108 0.3778 0.042 Uiso 1 1 calc R . .
H83 H 0.0793 0.6996 0.4200 0.042 Uiso 1 1 calc R . .
H84 H 0.1349 0.7888 0.4050 0.042 Uiso 1 1 calc R . .
C72 C 0.0192(3) 0.6129(3) 0.2738(3) 0.0268(12) Uani 1 1 d . A .
H85 H -0.0211 0.5989 0.2249 0.040 Uiso 1 1 calc R . .
H86 H -0.0120 0.5850 0.3116 0.040 Uiso 1 1 calc R . .
H87 H 0.0681 0.5945 0.2646 0.040 Uiso 1 1 calc R . .
C73 C -0.0251(4) 0.7320(4) 0.3209(3) 0.0334(14) Uani 1 1 d . A .
H88 H -0.0048 0.7918 0.3437 0.050 Uiso 1 1 calc R . .
H89 H -0.0560 0.7007 0.3569 0.050 Uiso 1 1 calc R . .
H90 H -0.0650 0.7192 0.2720 0.050 Uiso 1 1 calc R . .
C74 C 0.0722(4) 0.8938(4) 0.1126(4) 0.0317(13) Uani 1 1 d . . .
H91 H 0.0801 0.8894 0.0582 0.048 Uiso 1 1 calc R A .
H92 H 0.1069 0.9503 0.1422 0.048 Uiso 1 1 calc R . .
H93 H 0.0100 0.8816 0.1160 0.048 Uiso 1 1 calc R . .
C75 C 0.0880(3) 0.3974(3) 0.0188(3) 0.0201(10) Uani 1 1 d . . .
C76 C 0.1218(4) 0.3254(3) -0.0014(3) 0.0307(13) Uani 1 1 d . A .
H94 H 0.0741 0.2761 -0.0327 0.046 Uiso 1 1 calc R . .
H95 H 0.1427 0.3124 0.0465 0.046 Uiso 1 1 calc R . .
H96 H 0.1702 0.3421 -0.0308 0.046 Uiso 1 1 calc R . .
C77 C 0.0142(3) 0.3712(3) 0.0667(3) 0.0296(12) Uani 1 1 d . A .
H97 H -0.0087 0.4161 0.0787 0.044 Uiso 1 1 calc R . .
H98 H 0.0371 0.3604 0.1150 0.044 Uiso 1 1 calc R . .
H99 H -0.0331 0.3206 0.0368 0.044 Uiso 1 1 calc R . .
C78 C 0.0520(4) 0.4125(3) -0.0577(3) 0.0278(12) Uani 1 1 d . A .
H100 H 0.0253 0.4546 -0.0468 0.042 Uiso 1 1 calc R . .
H101 H 0.0076 0.3604 -0.0884 0.042 Uiso 1 1 calc R . .
H102 H 0.1000 0.4322 -0.0868 0.042 Uiso 1 1 calc R . .
C79 C 0.1400(3) 0.4690(3) 0.4495(3) 0.0199(10) Uani 1 1 d . . .
C80 C 0.1966(4) 0.5487(3) 0.5084(3) 0.0399(16) Uani 1 1 d . A .
H103 H 0.2445 0.5390 0.5375 0.060 Uiso 1 1 calc R . .
H104 H 0.1606 0.5648 0.5444 0.060 Uiso 1 1 calc R . .
H105 H 0.2212 0.5934 0.4812 0.060 Uiso 1 1 calc R . .
C81 C 0.0637(4) 0.4823(5) 0.4054(4) 0.0439(17) Uani 1 1 d . A .
H106 H 0.0864 0.5249 0.3756 0.066 Uiso 1 1 calc R . .
H107 H 0.0297 0.5005 0.4423 0.066 Uiso 1 1 calc R . .
H108 H 0.0258 0.4299 0.3700 0.066 Uiso 1 1 calc R . .
C82 C 0.1038(4) 0.4030(3) 0.4960(3) 0.0306(13) Uani 1 1 d . A .
H109 H 0.0660 0.3506 0.4606 0.046 Uiso 1 1 calc R . .
H110 H 0.0696 0.4216 0.5324 0.046 Uiso 1 1 calc R . .
H111 H 0.1525 0.3942 0.5248 0.046 Uiso 1 1 calc R . .
C83 C 0.2607(4) 0.2581(3) 0.3174(3) 0.0311(13) Uani 1 1 d . . .
H112 H 0.2507 0.2342 0.2616 0.047 Uiso 1 1 calc R A .
H113 H 0.2159 0.2222 0.3417 0.047 Uiso 1 1 calc R . .
H114 H 0.3190 0.2625 0.3407 0.047 Uiso 1 1 calc R . .
C84 C 0.3010(5) 0.9994(5) 0.2314(5) 0.058(2) Uiso 1 1 d . A .
H115 H 0.2677 0.9936 0.2751 0.069 Uiso 1 1 calc R . .
H116 H 0.2689 0.9517 0.1875 0.069 Uiso 1 1 calc R . .
C85 C 0.3089(6) 1.0753(6) 0.2090(6) 0.081(3) Uiso 1 1 d . . .
H117 H 0.2856 1.1088 0.2456 0.097 Uiso 1 1 calc R A .
H118 H 0.2754 1.0639 0.1564 0.097 Uiso 1 1 calc R . .
C86 C 0.4018(6) 1.1202(6) 0.2098(6) 0.084(3) Uiso 1 1 d . A .
H119 H 0.4173 1.1813 0.2239 0.100 Uiso 0.61(2) 1 calc PR A 1
H120 H 0.4196 1.1049 0.1594 0.100 Uiso 0.61(2) 1 calc PR A 1
H121 H 0.4111 1.1319 0.1580 0.100 Uiso 0.39(2) 1 calc PR A 2
H122 H 0.4221 1.1740 0.2480 0.100 Uiso 0.39(2) 1 calc PR A 2
C87 C 0.4435(7) 1.0872(7) 0.2761(9) 0.045(4) Uiso 0.61(2) 1 d P A 1
H123 H 0.5054 1.0945 0.2730 0.054 Uiso 0.61(2) 1 calc PR A 1
H124 H 0.4390 1.1142 0.3286 0.054 Uiso 0.61(2) 1 calc PR A 1
C88 C 0.4493(12) 1.0721(12) 0.2295(15) 0.046(6) Uiso 0.39(2) 1 d P A 2
H125 H 0.4983 1.1050 0.2725 0.056 Uiso 0.39(2) 1 calc PR A 2
H126 H 0.4737 1.0522 0.1844 0.056 Uiso 0.39(2) 1 calc PR A 2
C89 C 0.8254(7) 0.3963(7) 0.1896(6) 0.109(4) Uiso 1 1 d . . .
H127 H 0.7861 0.3757 0.1396 0.163 Uiso 1 1 calc R . .
H128 H 0.8797 0.3859 0.1840 0.163 Uiso 1 1 calc R . .
H129 H 0.8392 0.4562 0.2070 0.163 Uiso 1 1 calc R . .
C90 C 0.7802(5) 0.3505(5) 0.2501(5) 0.067(2) Uiso 1 1 d . . .
H130 H 0.7667 0.2900 0.2325 0.080 Uiso 1 1 calc R . .
H131 H 0.8209 0.3701 0.3001 0.080 Uiso 1 1 calc R . .
C91 C 0.6976(5) 0.3650(5) 0.2618(5) 0.058(2) Uiso 1 1 d . . .
H132 H 0.7124 0.4244 0.2862 0.069 Uiso 1 1 calc R . .
H133 H 0.6610 0.3534 0.2106 0.069 Uiso 1 1 calc R . .
C92 C 0.6457(5) 0.3124(5) 0.3110(4) 0.0541(19) Uiso 1 1 d . . .
H134 H 0.6844 0.3185 0.3596 0.065 Uiso 1 1 calc R . .
H135 H 0.6241 0.2533 0.2833 0.065 Uiso 1 1 calc R . .
C93 C 0.5669(6) 0.3359(6) 0.3311(6) 0.081(3) Uiso 1 1 d . . .
H136 H 0.5882 0.3921 0.3641 0.122 Uiso 1 1 calc R . .
H137 H 0.5315 0.2962 0.3588 0.122 Uiso 1 1 calc R . .
H138 H 0.5309 0.3344 0.2833 0.122 Uiso 1 1 calc R . .
C94 C 0.1175(5) 0.1049(5) 0.0550(5) 0.064(2) Uiso 1 1 d . . .
H139 H 0.0827 0.1143 0.0120 0.096 Uiso 1 1 calc R . .
H140 H 0.1204 0.0494 0.0409 0.096 Uiso 1 1 calc R . .
H141 H 0.1770 0.1471 0.0655 0.096 Uiso 1 1 calc R . .
C95 C 0.0756(6) 0.1112(6) 0.1258(6) 0.084(3) Uiso 1 1 d . . .
H142 H 0.0252 0.0581 0.1191 0.101 Uiso 1 1 calc R . .
H143 H 0.1185 0.1131 0.1697 0.101 Uiso 1 1 calc R . .
C96 C 0.0439(6) 0.1769(6) 0.1503(6) 0.080(3) Uiso 1 1 d . . .
H144 H 0.0007 0.1750 0.1066 0.096 Uiso 1 1 calc R . .
H145 H 0.0940 0.2301 0.1572 0.096 Uiso 1 1 calc R . .
C97 C 0.0034(6) 0.1818(5) 0.2193(5) 0.067(2) Uiso 1 1 d . . .
H146 H 0.0434 0.1791 0.2632 0.080 Uiso 1 1 calc R . .
H147 H -0.0512 0.1322 0.2111 0.080 Uiso 1 1 calc R . .
C98 C -0.0187(7) 0.2586(6) 0.2422(6) 0.099(3) Uiso 1 1 d . . .
H148 H 0.0353 0.3081 0.2543 0.148 Uiso 1 1 calc R . .
H149 H -0.0478 0.2551 0.2879 0.148 Uiso 1 1 calc R . .
H150 H -0.0579 0.2625 0.1992 0.148 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ta1 O1 167.53(13) . . ?
O3 Ta1 O2 88.99(12) . . ?
O1 Ta1 O2 86.54(12) . . ?
O3 Ta1 N2 95.70(14) . . ?
O1 Ta1 N2 96.09(14) . . ?
O2 Ta1 N2 130.00(13) . . ?
O3 Ta1 C1 88.61(15) . . ?
O1 Ta1 C1 85.67(15) . . ?
O2 Ta1 C1 131.56(15) . . ?
N2 Ta1 C1 98.37(16) . . ?
O3 Ta1 C6 99.84(14) . . ?
O1 Ta1 C6 92.07(14) . . ?
O2 Ta1 C6 93.76(14) . . ?
N2 Ta1 C6 36.35(15) . . ?
C1 Ta1 C6 134.23(17) . . ?
O3 Ta1 N1 84.86(13) . . ?
O1 Ta1 N1 84.30(13) . . ?
O2 Ta1 N1 98.53(13) . . ?
N2 Ta1 N1 131.46(14) . . ?
C1 Ta1 N1 33.10(16) . . ?
C6 Ta1 N1 166.93(15) . . ?
O6 Ta2 N3 107.06(14) . . ?
O6 Ta2 O4 96.09(13) . . ?
N3 Ta2 O4 103.44(15) . . ?
O6 Ta2 O5 149.44(13) . . ?
N3 Ta2 O5 101.67(14) . . ?
O4 Ta2 O5 87.06(13) . . ?
O6 Ta2 C63 76.75(14) . . ?
N3 Ta2 C63 128.98(16) . . ?
O4 Ta2 C63 127.13(15) . . ?
O5 Ta2 C63 77.22(14) . . ?
O6 Ta2 C11 97.27(14) . . ?
N3 Ta2 C11 39.48(15) . . ?
O4 Ta2 C11 142.90(15) . . ?
O5 Ta2 C11 98.30(14) . . ?
C63 Ta2 C11 89.66(16) . . ?
O6 Ta2 C57 117.51(14) . . ?
N3 Ta2 C57 135.23(15) . . ?
O4 Ta2 C57 76.82(13) . . ?
O5 Ta2 C57 33.84(13) . . ?
C63 Ta2 C57 62.20(15) . . ?
C11 Ta2 C57 125.36(15) . . ?
O6 Ta2 C62 89.60(13) . . ?
N3 Ta2 C62 154.12(14) . . ?
O4 Ta2 C62 94.04(14) . . ?
O5 Ta2 C62 59.85(13) . . ?
C63 Ta2 C62 34.89(14) . . ?
C11 Ta2 C62 120.46(15) . . ?
C57 Ta2 C62 31.74(14) . . ?
O6 Ta2 K1 156.45(9) . . ?
N3 Ta2 K1 61.17(11) . . ?
O4 Ta2 K1 69.37(10) . . ?
O5 Ta2 K1 51.40(9) . . ?
C63 Ta2 K1 126.76(11) . . ?
C11 Ta2 K1 85.44(11) . . ?
C57 Ta2 K1 78.25(10) . . ?
C62 Ta2 K1 109.26(10) . . ?
O2 K1 O7 113.65(14) . . ?
O2 K1 O5 78.30(10) . . ?
O7 K1 O5 163.16(14) . . ?
O2 K1 C23 26.42(10) . . ?
O7 K1 C23 92.54(14) . . ?
O5 K1 C23 95.01(11) . . ?
O2 K1 N3 84.71(10) . . ?
O7 K1 N3 127.38(14) . . ?
O5 K1 N3 63.30(10) . . ?
C23 K1 N3 110.54(11) . . ?
O2 K1 C55 140.40(11) . . ?
O7 K1 C55 94.87(14) . . ?
O5 K1 C55 69.23(10) . . ?
C23 K1 C55 134.85(12) . . ?
N3 K1 C55 99.72(11) . . ?
O2 K1 O4 126.36(9) . . ?
O7 K1 O4 119.35(13) . . ?
O5 K1 O4 52.24(8) . . ?
C23 K1 O4 147.22(11) . . ?
N3 K1 O4 57.26(9) . . ?
C55 K1 O4 42.46(9) . . ?
O2 K1 C56 114.47(11) . . ?
O7 K1 C56 109.70(14) . . ?
O5 K1 C56 53.49(10) . . ?
C23 K1 C56 110.79(12) . . ?
N3 K1 C56 105.08(11) . . ?
C55 K1 C56 26.26(11) . . ?
O4 K1 C56 53.97(10) . . ?
O2 K1 C84 134.41(15) . . ?
O7 K1 C84 21.59(16) . . ?
O5 K1 C84 143.15(15) . . ?
C23 K1 C84 110.95(15) . . ?
N3 K1 C84 125.16(15) . . ?
C55 K1 C84 73.93(15) . . ?
O4 K1 C84 99.21(14) . . ?
C56 K1 C84 91.95(16) . . ?
O2 K1 C50 145.80(11) . . ?
O7 K1 C50 100.26(14) . . ?
O5 K1 C50 67.61(10) . . ?
C23 K1 C50 155.53(12) . . ?
N3 K1 C50 77.89(11) . . ?
C55 K1 C50 24.02(11) . . ?
O4 K1 C50 22.68(9) . . ?
C56 K1 C50 45.18(11) . . ?
C84 K1 C50 78.97(15) . . ?
O2 K1 Ta2 93.94(7) . . ?
O7 K1 Ta2 146.93(12) . . ?
O5 K1 Ta2 34.73(6) . . ?
C23 K1 Ta2 118.48(9) . . ?
N3 K1 Ta2 33.86(7) . . ?
C55 K1 Ta2 71.99(8) . . ?
O4 K1 Ta2 33.56(5) . . ?
C56 K1 Ta2 71.60(8) . . ?
C84 K1 Ta2 130.57(13) . . ?
C50 K1 Ta2 56.08(8) . . ?
O2 K1 C28 42.48(10) . . ?
O7 K1 C28 94.69(14) . . ?
O5 K1 C28 86.55(10) . . ?
C23 K1 C28 23.10(11) . . ?
N3 K1 C28 124.74(11) . . ?
C55 K1 C28 111.77(11) . . ?
O4 K1 C28 134.84(10) . . ?
C56 K1 C28 88.52(11) . . ?
C84 K1 C28 107.05(15) . . ?
C50 K1 C28 133.70(11) . . ?
Ta2 K1 C28 118.31(8) . . ?
C1 N1 C2 125.2(4) . . ?
C1 N1 Ta1 68.2(3) . . ?
C2 N1 Ta1 166.4(3) . . ?
C6 N2 C7 130.1(4) . . ?
C6 N2 Ta1 74.6(3) . . ?
C7 N2 Ta1 154.8(3) . . ?
C11 N3 C12 119.9(4) . . ?
C11 N3 Ta2 81.7(2) . . ?
C12 N3 Ta2 147.8(3) . . ?
C11 N3 K1 120.3(3) . . ?
C12 N3 K1 101.2(3) . . ?
Ta2 N3 K1 84.97(13) . . ?
C16 O1 Ta1 140.2(3) . . ?
C23 O2 Ta1 128.6(3) . . ?
C23 O2 K1 95.3(2) . . ?
Ta1 O2 K1 135.60(14) . . ?
C30 O3 Ta1 147.7(3) . . ?
C50 O4 Ta2 159.3(3) . . ?
C50 O4 K1 84.0(2) . . ?
Ta2 O4 K1 77.07(10) . . ?
C57 O5 Ta2 92.9(2) . . ?
C57 O5 K1 135.8(3) . . ?
Ta2 O5 K1 93.87(11) . . ?
C64 O6 Ta2 123.6(3) . . ?
C84 O7 C87 106.0(6) . . ?
C84 O7 C88 106.9(8) . . ?
C84 O7 K1 114.7(4) . . ?
C87 O7 K1 139.2(5) . . ?
C88 O7 K1 127.2(8) . . ?
N1 C1 Ta1 78.6(3) . . ?
N1 C1 H1 140.7 . . ?
Ta1 C1 H1 140.7 . . ?
N1 C2 C4 109.2(4) . . ?
N1 C2 C5 106.8(4) . . ?
C4 C2 C5 111.1(4) . . ?
N1 C2 C3 108.8(4) . . ?
C4 C2 C3 109.6(4) . . ?
C5 C2 C3 111.3(4) . . ?
C2 C3 H2 109.5 . . ?
C2 C3 H3 109.5 . . ?
H2 C3 H3 109.5 . . ?
C2 C3 H4 109.5 . . ?
H2 C3 H4 109.5 . . ?
H3 C3 H4 109.5 . . ?
C2 C4 H5 109.5 . . ?
C2 C4 H6 109.5 . . ?
H5 C4 H6 109.5 . . ?
C2 C4 H7 109.5 . . ?
H5 C4 H7 109.5 . . ?
H6 C4 H7 109.5 . . ?
C2 C5 H8 109.5 . . ?
C2 C5 H9 109.5 . . ?
H8 C5 H9 109.5 . . ?
C2 C5 H10 109.5 . . ?
H8 C5 H10 109.5 . . ?
H9 C5 H10 109.5 . . ?
N2 C6 C11 132.1(4) . . ?
N2 C6 Ta1 69.1(2) . . ?
C11 C6 Ta1 158.8(3) . . ?
N2 C7 C10 108.9(4) . . ?
N2 C7 C8 108.4(4) . . ?
C10 C7 C8 109.6(4) . . ?
N2 C7 C9 110.7(4) . . ?
C10 C7 C9 109.3(4) . . ?
C8 C7 C9 109.9(4) . . ?
C7 C8 H11 109.5 . . ?
C7 C8 H12 109.5 . . ?
H11 C8 H12 109.5 . . ?
C7 C8 H13 109.5 . . ?
H11 C8 H13 109.5 . . ?
H12 C8 H13 109.5 . . ?
C7 C9 H14 109.5 . . ?
C7 C9 H15 109.5 . . ?
H14 C9 H15 109.5 . . ?
C7 C9 H16 109.5 . . ?
H14 C9 H16 109.5 . . ?
H15 C9 H16 109.5 . . ?
C7 C10 H17 109.5 . . ?
C7 C10 H18 109.5 . . ?
H17 C10 H18 109.5 . . ?
C7 C10 H19 109.5 . . ?
H17 C10 H19 109.5 . . ?
H18 C10 H19 109.5 . . ?
C6 C11 N3 119.8(4) . . ?
C6 C11 Ta2 116.9(3) . . ?
N3 C11 Ta2 58.9(2) . . ?
C6 C11 H20 116.3 . . ?
N3 C11 H20 116.3 . . ?
Ta2 C11 H20 116.3 . . ?
N3 C12 C15 109.9(4) . . ?
N3 C12 C13 108.9(4) . . ?
C15 C12 C13 110.0(4) . . ?
N3 C12 C14 108.8(4) . . ?
C15 C12 C14 108.9(4) . . ?
C13 C12 C14 110.3(4) . . ?
C12 C13 H21 109.5 . . ?
C12 C13 H22 109.5 . . ?
H21 C13 H22 109.5 . . ?
C12 C13 H23 109.5 . . ?
H21 C13 H23 109.5 . . ?
H22 C13 H23 109.5 . . ?
C12 C14 H24 109.5 . . ?
C12 C14 H25 109.5 . . ?
H24 C14 H25 109.5 . . ?
C12 C14 H26 109.5 . . ?
H24 C14 H26 109.5 . . ?
H25 C14 H26 109.5 . . ?
C12 C15 H27 109.5 . . ?
C12 C15 H28 109.5 . . ?
H27 C15 H28 109.5 . . ?
C12 C15 H29 109.5 . . ?
H27 C15 H29 109.5 . . ?
H28 C15 H29 109.5 . . ?
O1 C16 C21 120.4(4) . . ?
O1 C16 C17 120.5(4) . . ?
C21 C16 C17 119.0(4) . . ?
C18 C17 C16 116.7(4) . . ?
C18 C17 C36 120.5(4) . . ?
C16 C17 C36 122.4(4) . . ?
C19 C18 C17 124.0(5) . . ?
C19 C18 H30 118.0 . . ?
C17 C18 H30 118.0 . . ?
C18 C19 C20 116.7(5) . . ?
C18 C19 C40 121.7(5) . . ?
C20 C19 C40 121.5(5) . . ?
C21 C20 C19 122.3(5) . . ?
C21 C20 H31 118.9 . . ?
C19 C20 H31 118.9 . . ?
C20 C21 C16 119.4(4) . . ?
C20 C21 C22 118.0(4) . . ?
C16 C21 C22 122.4(4) . . ?
C24 C22 C21 116.1(4) . . ?
C24 C22 H32 108.3 . . ?
C21 C22 H32 108.3 . . ?
C24 C22 H33 108.3 . . ?
C21 C22 H33 108.3 . . ?
H32 C22 H33 107.4 . . ?
O2 C23 C24 119.4(4) . . ?
O2 C23 C28 119.6(4) . . ?
C24 C23 C28 120.8(4) . . ?
O2 C23 K1 58.3(2) . . ?
C24 C23 K1 107.9(3) . . ?
C28 C23 K1 98.6(3) . . ?
C23 C24 C25 118.8(4) . . ?
C23 C24 C22 118.9(4) . . ?
C25 C24 C22 122.3(4) . . ?
C24 C25 C26 122.2(4) . . ?
C24 C25 H34 118.9 . . ?
C26 C25 H34 118.9 . . ?
C27 C26 C25 117.1(4) . . ?
C27 C26 C41 123.8(4) . . ?
C25 C26 C41 119.1(4) . . ?
C26 C27 C28 122.4(4) . . ?
C26 C27 H35 118.8 . . ?
C28 C27 H35 118.8 . . ?
C23 C28 C27 118.6(4) . . ?
C23 C28 C29 118.2(4) . . ?
C27 C28 C29 123.2(4) . . ?
C23 C28 K1 58.3(2) . . ?
C27 C28 K1 128.9(3) . . ?
C29 C28 K1 82.4(2) . . ?
C35 C29 C28 115.9(4) . . ?
C35 C29 H36 108.3 . . ?
C28 C29 H36 108.3 . . ?
C35 C29 H37 108.3 . . ?
C28 C29 H37 108.3 . . ?
H36 C29 H37 107.4 . . ?
O3 C30 C31 121.7(4) . . ?
O3 C30 C35 119.2(4) . . ?
C31 C30 C35 119.0(4) . . ?
C32 C31 C30 117.1(4) . . ?
C32 C31 C45 118.7(4) . . ?
C30 C31 C45 124.2(4) . . ?
C33 C32 C31 124.3(5) . . ?
C33 C32 H38 117.9 . . ?
C31 C32 H38 117.9 . . ?
C32 C33 C34 116.9(4) . . ?
C32 C33 C49 121.6(5) . . ?
C34 C33 C49 121.4(5) . . ?
C35 C34 C33 121.8(5) . . ?
C35 C34 H39 119.1 . . ?
C33 C34 H39 119.1 . . ?
C34 C35 C30 119.6(4) . . ?
C34 C35 C29 117.8(4) . . ?
C30 C35 C29 122.4(4) . . ?
C38 C36 C17 111.1(4) . . ?
C38 C36 C37 111.6(4) . . ?
C17 C36 C37 108.0(4) . . ?
C38 C36 C39 107.1(4) . . ?
C17 C36 C39 111.9(4) . . ?
C37 C36 C39 107.1(4) . . ?
C36 C37 H40 109.5 . . ?
C36 C37 H41 109.5 . . ?
H40 C37 H41 109.5 . . ?
C36 C37 H42 109.5 . . ?
H40 C37 H42 109.5 . . ?
H41 C37 H42 109.5 . . ?
C36 C38 H43 109.5 . . ?
C36 C38 H44 109.5 . . ?
H43 C38 H44 109.5 . . ?
C36 C38 H45 109.5 . . ?
H43 C38 H45 109.5 . . ?
H44 C38 H45 109.5 . . ?
C36 C39 H46 109.5 . . ?
C36 C39 H47 109.5 . . ?
H46 C39 H47 109.5 . . ?
C36 C39 H48 109.5 . . ?
H46 C39 H48 109.5 . . ?
H47 C39 H48 109.5 . . ?
C19 C40 H49 109.5 . . ?
C19 C40 H50 109.5 . . ?
H49 C40 H50 109.5 . . ?
C19 C40 H51 109.5 . . ?
H49 C40 H51 109.5 . . ?
H50 C40 H51 109.5 . . ?
C42 C41 C26 112.4(4) . . ?
C42 C41 C44 108.1(4) . . ?
C26 C41 C44 110.3(4) . . ?
C42 C41 C43 108.2(4) . . ?
C26 C41 C43 108.8(4) . . ?
C44 C41 C43 109.0(4) . . ?
C41 C42 H52 109.5 . . ?
C41 C42 H53 109.5 . . ?
H52 C42 H53 109.5 . . ?
C41 C42 H54 109.5 . . ?
H52 C42 H54 109.5 . . ?
H53 C42 H54 109.5 . . ?
C41 C43 H55 109.5 . . ?
C41 C43 H56 109.5 . . ?
H55 C43 H56 109.5 . . ?
C41 C43 H57 109.5 . . ?
H55 C43 H57 109.5 . . ?
H56 C43 H57 109.5 . . ?
C41 C44 H58 109.5 . . ?
C41 C44 H59 109.5 . . ?
H58 C44 H59 109.5 . . ?
C41 C44 H60 109.5 . . ?
H58 C44 H60 109.5 . . ?
H59 C44 H60 109.5 . . ?
C48 C45 C46 109.9(4) . . ?
C48 C45 C31 110.5(4) . . ?
C46 C45 C31 110.3(4) . . ?
C48 C45 C47 108.0(4) . . ?
C46 C45 C47 106.0(4) . . ?
C31 C45 C47 112.0(4) . . ?
C45 C46 H61 109.5 . . ?
C45 C46 H62 109.5 . . ?
H61 C46 H62 109.5 . . ?
C45 C46 H63 109.5 . . ?
H61 C46 H63 109.5 . . ?
H62 C46 H63 109.5 . . ?
C45 C47 H64 109.5 . . ?
C45 C47 H65 109.5 . . ?
H64 C47 H65 109.5 . . ?
C45 C47 H66 109.5 . . ?
H64 C47 H66 109.5 . . ?
H65 C47 H66 109.5 . . ?
C45 C48 H67 109.5 . . ?
C45 C48 H68 109.5 . . ?
H67 C48 H68 109.5 . . ?
C45 C48 H69 109.5 . . ?
H67 C48 H69 109.5 . . ?
H68 C48 H69 109.5 . . ?
C33 C49 H70 109.5 . . ?
C33 C49 H71 109.5 . . ?
H70 C49 H71 109.5 . . ?
C33 C49 H72 109.5 . . ?
H70 C49 H72 109.5 . . ?
H71 C49 H72 109.5 . . ?
O4 C50 C51 119.1(4) . . ?
O4 C50 C55 121.7(4) . . ?
C51 C50 C55 119.2(4) . . ?
O4 C50 K1 73.4(2) . . ?
C51 C50 K1 127.8(3) . . ?
C55 C50 K1 72.6(3) . . ?
C52 C51 C50 117.8(4) . . ?
C52 C51 C70 121.3(4) . . ?
C50 C51 C70 120.5(4) . . ?
C53 C52 C51 123.4(5) . . ?
C53 C52 H73 118.3 . . ?
C51 C52 H73 118.3 . . ?
C54 C53 C52 116.9(4) . . ?
C54 C53 C74 121.2(5) . . ?
C52 C53 C74 121.8(5) . . ?
C53 C54 C55 123.6(5) . . ?
C53 C54 H74 118.2 . . ?
C55 C54 H74 118.2 . . ?
C54 C55 C50 117.5(4) . . ?
C54 C55 C56 115.8(4) . . ?
C50 C55 C56 126.6(4) . . ?
C54 C55 K1 112.2(3) . . ?
C50 C55 K1 83.4(3) . . ?
C56 C55 K1 78.9(2) . . ?
C58 C56 C55 115.1(4) . . ?
C58 C56 K1 109.5(3) . . ?
C55 C56 K1 74.8(2) . . ?
C58 C56 H75 108.5 . . ?
C55 C56 H75 108.5 . . ?
K1 C56 H75 135.4 . . ?
C58 C56 H76 108.5 . . ?
C55 C56 H76 108.5 . . ?
H75 C56 H76 107.5 . . ?
O5 C57 C58 121.1(4) . . ?
O5 C57 C62 116.2(4) . . ?
C58 C57 C62 121.5(4) . . ?
O5 C57 Ta2 53.26(19) . . ?
C58 C57 Ta2 127.5(3) . . ?
C62 C57 Ta2 79.6(3) . . ?
C59 C58 C57 118.4(4) . . ?
C59 C58 C56 123.1(4) . . ?
C57 C58 C56 118.1(4) . . ?
C58 C59 C60 122.4(4) . . ?
C58 C59 H77 118.8 . . ?
C60 C59 H77 118.8 . . ?
C61 C60 C59 117.5(4) . . ?
C61 C60 C75 120.0(4) . . ?
C59 C60 C75 122.3(4) . . ?
C60 C61 C62 121.6(4) . . ?
C60 C61 H78 119.2 . . ?
C62 C61 H78 119.2 . . ?
C61 C62 C57 117.9(4) . . ?
C61 C62 C63 127.0(4) . . ?
C57 C62 C63 114.3(4) . . ?
C61 C62 Ta2 137.9(3) . . ?
C57 C62 Ta2 68.7(3) . . ?
C63 C62 Ta2 57.8(2) . . ?
C69 C63 C62 115.5(4) . . ?
C69 C63 Ta2 109.5(3) . . ?
C62 C63 Ta2 87.3(3) . . ?
C69 C63 H79 113.9 . . ?
C62 C63 H79 113.9 . . ?
Ta2 C63 H79 113.9 . . ?
O6 C64 C65 122.9(4) . . ?
O6 C64 C69 114.5(4) . . ?
C65 C64 C69 122.6(4) . . ?
C64 C65 C66 116.3(4) . . ?
C64 C65 C79 122.1(4) . . ?
C66 C65 C79 121.6(4) . . ?
C67 C66 C65 123.0(4) . . ?
C67 C66 H80 118.5 . . ?
C65 C66 H80 118.5 . . ?
C68 C67 C66 118.4(4) . . ?
C68 C67 C83 119.9(5) . . ?
C66 C67 C83 121.6(5) . . ?
C67 C68 C69 121.2(5) . . ?
C67 C68 H81 119.4 . . ?
C69 C68 H81 119.4 . . ?
C64 C69 C68 118.3(4) . . ?
C64 C69 C63 114.9(4) . . ?
C68 C69 C63 126.8(4) . . ?
C72 C70 C71 109.4(4) . . ?
C72 C70 C51 108.7(4) . . ?
C71 C70 C51 113.9(4) . . ?
C72 C70 C73 106.9(4) . . ?
C71 C70 C73 106.3(4) . . ?
C51 C70 C73 111.5(4) . . ?
C70 C71 H82 109.5 . . ?
C70 C71 H83 109.5 . . ?
H82 C71 H83 109.5 . . ?
C70 C71 H84 109.5 . . ?
H82 C71 H84 109.5 . . ?
H83 C71 H84 109.5 . . ?
C70 C72 H85 109.5 . . ?
C70 C72 H86 109.5 . . ?
H85 C72 H86 109.5 . . ?
C70 C72 H87 109.5 . . ?
H85 C72 H87 109.5 . . ?
H86 C72 H87 109.5 . . ?
C70 C73 H88 109.5 . . ?
C70 C73 H89 109.5 . . ?
H88 C73 H89 109.5 . . ?
C70 C73 H90 109.5 . . ?
H88 C73 H90 109.5 . . ?
H89 C73 H90 109.5 . . ?
C53 C74 H91 109.5 . . ?
C53 C74 H92 109.5 . . ?
H91 C74 H92 109.5 . . ?
C53 C74 H93 109.5 . . ?
H91 C74 H93 109.5 . . ?
H92 C74 H93 109.5 . . ?
C78 C75 C77 109.7(4) . . ?
C78 C75 C60 112.1(4) . . ?
C77 C75 C60 108.5(4) . . ?
C78 C75 C76 107.5(4) . . ?
C77 C75 C76 108.9(4) . . ?
C60 C75 C76 110.1(4) . . ?
C75 C76 H94 109.5 . . ?
C75 C76 H95 109.5 . . ?
H94 C76 H95 109.5 . . ?
C75 C76 H96 109.5 . . ?
H94 C76 H96 109.5 . . ?
H95 C76 H96 109.5 . . ?
C75 C77 H97 109.5 . . ?
C75 C77 H98 109.5 . . ?
H97 C77 H98 109.5 . . ?
C75 C77 H99 109.5 . . ?
H97 C77 H99 109.5 . . ?
H98 C77 H99 109.5 . . ?
C75 C78 H100 109.5 . . ?
C75 C78 H101 109.5 . . ?
H100 C78 H101 109.5 . . ?
C75 C78 H102 109.5 . . ?
H100 C78 H102 109.5 . . ?
H101 C78 H102 109.5 . . ?
C81 C79 C82 108.9(4) . . ?
C81 C79 C80 110.1(5) . . ?
C82 C79 C80 106.4(4) . . ?
C81 C79 C65 108.8(4) . . ?
C82 C79 C65 112.7(4) . . ?
C80 C79 C65 109.9(4) . . ?
C79 C80 H103 109.5 . . ?
C79 C80 H104 109.5 . . ?
H103 C80 H104 109.5 . . ?
C79 C80 H105 109.5 . . ?
H103 C80 H105 109.5 . . ?
H104 C80 H105 109.5 . . ?
C79 C81 H106 109.5 . . ?
C79 C81 H107 109.5 . . ?
H106 C81 H107 109.5 . . ?
C79 C81 H108 109.5 . . ?
H106 C81 H108 109.5 . . ?
H107 C81 H108 109.5 . . ?
C79 C82 H109 109.5 . . ?
C79 C82 H110 109.5 . . ?
H109 C82 H110 109.5 . . ?
C79 C82 H111 109.5 . . ?
H109 C82 H111 109.5 . . ?
H110 C82 H111 109.5 . . ?
C67 C83 H112 109.5 . . ?
C67 C83 H113 109.5 . . ?
H112 C83 H113 109.5 . . ?
C67 C83 H114 109.5 . . ?
H112 C83 H114 109.5 . . ?
H113 C83 H114 109.5 . . ?
O7 C84 C85 109.0(7) . . ?
C85 C84 K1 147.3(6) . . ?
O7 C84 H115 109.9 . . ?
C85 C84 H115 109.9 . . ?
K1 C84 H115 98.6 . . ?
O7 C84 H116 109.9 . . ?
C85 C84 H116 109.9 . . ?
K1 C84 H116 74.5 . . ?
H115 C84 H116 108.3 . . ?
C84 C85 C86 107.3(8) . . ?
C84 C85 H117 110.3 . . ?
C86 C85 H117 110.3 . . ?
C84 C85 H118 110.3 . . ?
C86 C85 H118 110.3 . . ?
H117 C85 H118 108.5 . . ?
C88 C86 C85 109.3(11) . . ?
C85 C86 C87 100.0(8) . . ?
C88 C86 H119 129.7 . . ?
C85 C86 H119 111.8 . . ?
C87 C86 H119 111.8 . . ?
C88 C86 H120 80.0 . . ?
C85 C86 H120 111.8 . . ?
C87 C86 H120 111.8 . . ?
H119 C86 H120 109.5 . . ?
C88 C86 H121 109.8 . . ?
C85 C86 H121 109.8 . . ?
C87 C86 H121 139.6 . . ?
H119 C86 H121 82.1 . . ?
C88 C86 H122 109.8 . . ?
C85 C86 H122 109.8 . . ?
C87 C86 H122 85.5 . . ?
H120 C86 H122 130.7 . . ?
H121 C86 H122 108.3 . . ?
O7 C87 C86 98.5(8) . . ?
O7 C87 H123 112.1 . . ?
C86 C87 H123 112.1 . . ?
O7 C87 H124 112.1 . . ?
C86 C87 H124 112.1 . . ?
H123 C87 H124 109.7 . . ?
C86 C88 O7 106.0(13) . . ?
C86 C88 H125 110.5 . . ?
O7 C88 H125 110.5 . . ?
C86 C88 H126 110.5 . . ?
O7 C88 H126 110.5 . . ?
H125 C88 H126 108.7 . . ?
C90 C89 H127 109.5 . . ?
C90 C89 H128 109.5 . . ?
H127 C89 H128 109.5 . . ?
C90 C89 H129 109.5 . . ?
H127 C89 H129 109.5 . . ?
H128 C89 H129 109.5 . . ?
C91 C90 C89 111.7(7) . . ?
C91 C90 H130 109.3 . . ?
C89 C90 H130 109.3 . . ?
C91 C90 H131 109.3 . . ?
C89 C90 H131 109.3 . . ?
H130 C90 H131 107.9 . . ?
C92 C91 C90 113.2(7) . . ?
C92 C91 H132 108.9 . . ?
C90 C91 H132 108.9 . . ?
C92 C91 H133 108.9 . . ?
C90 C91 H133 108.9 . . ?
H132 C91 H133 107.8 . . ?
C91 C92 C93 112.5(7) . . ?
C91 C92 H134 109.1 . . ?
C93 C92 H134 109.1 . . ?
C91 C92 H135 109.1 . . ?
C93 C92 H135 109.1 . . ?
H134 C92 H135 107.8 . . ?
C92 C93 H136 109.5 . . ?
C92 C93 H137 109.5 . . ?
H136 C93 H137 109.5 . . ?
C92 C93 H138 109.5 . . ?
H136 C93 H138 109.5 . . ?
H137 C93 H138 109.5 . . ?
C95 C94 H139 109.5 . . ?
C95 C94 H140 109.5 . . ?
H139 C94 H140 109.5 . . ?
C95 C94 H141 109.5 . . ?
H139 C94 H141 109.5 . . ?
H140 C94 H141 109.5 . . ?
C96 C95 C94 122.5(8) . . ?
C96 C95 H142 106.7 . . ?
C94 C95 H142 106.7 . . ?
C96 C95 H143 106.7 . . ?
C94 C95 H143 106.7 . . ?
H142 C95 H143 106.6 . . ?
C95 C96 C97 121.6(8) . . ?
C95 C96 H144 106.9 . . ?
C97 C96 H144 106.9 . . ?
C95 C96 H145 106.9 . . ?
C97 C96 H145 106.9 . . ?
H144 C96 H145 106.7 . . ?
C96 C97 C98 115.6(8) . . ?
C96 C97 H146 108.4 . . ?
C98 C97 H146 108.4 . . ?
C96 C97 H147 108.4 . . ?
C98 C97 H147 108.4 . . ?
H146 C97 H147 107.5 . . ?
C97 C98 H148 109.5 . . ?
C97 C98 H149 109.5 . . ?
H148 C98 H149 109.5 . . ?
C97 C98 H150 109.5 . . ?
H148 C98 H150 109.5 . . ?
H149 C98 H150 109.5 . . ?
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 O3 1.945(3) . ?
Ta1 O1 1.990(3) . ?
Ta1 O2 2.029(3) . ?
Ta1 N2 2.081(4) . ?
Ta1 C1 2.142(5) . ?
Ta1 C6 2.148(4) . ?
Ta1 N1 2.262(4) . ?
Ta2 O6 1.948(3) . ?
Ta2 N3 1.953(4) . ?
Ta2 O4 1.981(3) . ?
Ta2 O5 1.994(3) . ?
Ta2 C63 2.222(4) . ?
Ta2 C11 2.258(4) . ?
Ta2 C57 2.485(4) . ?
Ta2 C62 2.624(4) . ?
Ta2 K1 3.4923(14) . ?
K1 O2 2.588(3) . ?
K1 O7 2.641(5) . ?
K1 O5 2.735(3) . ?
K1 C23 3.028(5) . ?
K1 N3 3.071(4) . ?
K1 C55 3.342(5) . ?
K1 O4 3.353(3) . ?
K1 C56 3.398(5) . ?
K1 C84 3.474(8) . ?
K1 C50 3.480(5) . ?
K1 C28 3.519(5) . ?
N1 C1 1.260(6) . ?
N1 C2 1.503(6) . ?
N2 C6 1.321(6) . ?
N2 C7 1.491(6) . ?
N3 C11 1.451(6) . ?
N3 C12 1.486(6) . ?
O1 C16 1.368(5) . ?
O2 C23 1.353(5) . ?
O3 C30 1.365(5) . ?
O4 C50 1.349(5) . ?
O5 C57 1.386(5) . ?
O6 C64 1.379(5) . ?
O7 C84 1.407(8) . ?
O7 C87 1.461(12) . ?
O7 C88 1.505(19) . ?
C1 H1 0.9500 . ?
C2 C4 1.506(7) . ?
C2 C5 1.524(7) . ?
C2 C3 1.526(7) . ?
C3 H2 0.9800 . ?
C3 H3 0.9800 . ?
C3 H4 0.9800 . ?
C4 H5 0.9800 . ?
C4 H6 0.9800 . ?
C4 H7 0.9800 . ?
C5 H8 0.9800 . ?
C5 H9 0.9800 . ?
C5 H10 0.9800 . ?
C6 C11 1.407(6) . ?
C7 C10 1.517(7) . ?
C7 C8 1.530(7) . ?
C7 C9 1.531(6) . ?
C8 H11 0.9800 . ?
C8 H12 0.9800 . ?
C8 H13 0.9800 . ?
C9 H14 0.9800 . ?
C9 H15 0.9800 . ?
C9 H16 0.9800 . ?
C10 H17 0.9800 . ?
C10 H18 0.9800 . ?
C10 H19 0.9800 . ?
C11 H20 1.0000 . ?
C12 C15 1.527(7) . ?
C12 C13 1.530(7) . ?
C12 C14 1.536(7) . ?
C13 H21 0.9800 . ?
C13 H22 0.9800 . ?
C13 H23 0.9800 . ?
C14 H24 0.9800 . ?
C14 H25 0.9800 . ?
C14 H26 0.9800 . ?
C15 H27 0.9800 . ?
C15 H28 0.9800 . ?
C15 H29 0.9800 . ?
C16 C21 1.407(6) . ?
C16 C17 1.428(6) . ?
C17 C18 1.402(7) . ?
C17 C36 1.535(7) . ?
C18 C19 1.380(7) . ?
C18 H30 0.9500 . ?
C19 C20 1.393(7) . ?
C19 C40 1.507(7) . ?
C20 C21 1.385(6) . ?
C20 H31 0.9500 . ?
C21 C22 1.521(6) . ?
C22 C24 1.505(6) . ?
C22 H32 0.9900 . ?
C22 H33 0.9900 . ?
C23 C24 1.395(6) . ?
C23 C28 1.397(6) . ?
C24 C25 1.398(6) . ?
C25 C26 1.401(6) . ?
C25 H34 0.9500 . ?
C26 C27 1.394(7) . ?
C26 C41 1.530(6) . ?
C27 C28 1.401(6) . ?
C27 H35 0.9500 . ?
C28 C29 1.519(6) . ?
C29 C35 1.513(6) . ?
C29 H36 0.9900 . ?
C29 H37 0.9900 . ?
C30 C31 1.417(6) . ?
C30 C35 1.417(6) . ?
C31 C32 1.390(7) . ?
C31 C45 1.538(7) . ?
C32 C33 1.385(7) . ?
C32 H38 0.9500 . ?
C33 C34 1.391(7) . ?
C33 C49 1.502(7) . ?
C34 C35 1.384(6) . ?
C34 H39 0.9500 . ?
C36 C38 1.524(7) . ?
C36 C37 1.538(7) . ?
C36 C39 1.540(7) . ?
C37 H40 0.9800 . ?
C37 H41 0.9800 . ?
C37 H42 0.9800 . ?
C38 H43 0.9800 . ?
C38 H44 0.9800 . ?
C38 H45 0.9800 . ?
C39 H46 0.9800 . ?
C39 H47 0.9800 . ?
C39 H48 0.9800 . ?
C40 H49 0.9800 . ?
C40 H50 0.9800 . ?
C40 H51 0.9800 . ?
C41 C42 1.530(7) . ?
C41 C44 1.534(7) . ?
C41 C43 1.546(7) . ?
C42 H52 0.9800 . ?
C42 H53 0.9800 . ?
C42 H54 0.9800 . ?
C43 H55 0.9800 . ?
C43 H56 0.9800 . ?
C43 H57 0.9800 . ?
C44 H58 0.9800 . ?
C44 H59 0.9800 . ?
C44 H60 0.9800 . ?
C45 C48 1.534(7) . ?
C45 C46 1.535(7) . ?
C45 C47 1.542(7) . ?
C46 H61 0.9800 . ?
C46 H62 0.9800 . ?
C46 H63 0.9800 . ?
C47 H64 0.9800 . ?
C47 H65 0.9800 . ?
C47 H66 0.9800 . ?
C48 H67 0.9800 . ?
C48 H68 0.9800 . ?
C48 H69 0.9800 . ?
C49 H70 0.9800 . ?
C49 H71 0.9800 . ?
C49 H72 0.9800 . ?
C50 C51 1.424(6) . ?
C50 C55 1.426(6) . ?
C51 C52 1.390(6) . ?
C51 C70 1.545(7) . ?
C52 C53 1.386(7) . ?
C52 H73 0.9500 . ?
C53 C54 1.382(7) . ?
C53 C74 1.511(7) . ?
C54 C55 1.393(6) . ?
C54 H74 0.9500 . ?
C55 C56 1.532(6) . ?
C56 C58 1.508(6) . ?
C56 H75 0.9900 . ?
C56 H76 0.9900 . ?
C57 C58 1.392(6) . ?
C57 C62 1.403(6) . ?
C58 C59 1.377(6) . ?
C59 C60 1.405(6) . ?
C59 H77 0.9500 . ?
C60 C61 1.398(6) . ?
C60 C75 1.537(6) . ?
C61 C62 1.403(6) . ?
C61 H78 0.9500 . ?
C62 C63 1.502(6) . ?
C63 C69 1.493(6) . ?
C63 H79 1.0000 . ?
C64 C65 1.393(6) . ?
C64 C69 1.396(6) . ?
C65 C66 1.401(6) . ?
C65 C79 1.534(7) . ?
C66 C67 1.387(7) . ?
C66 H80 0.9500 . ?
C67 C68 1.383(7) . ?
C67 C83 1.513(7) . ?
C68 C69 1.397(6) . ?
C68 H81 0.9500 . ?
C70 C72 1.531(7) . ?
C70 C71 1.533(7) . ?
C70 C73 1.550(7) . ?
C71 H82 0.9800 . ?
C71 H83 0.9800 . ?
C71 H84 0.9800 . ?
C72 H85 0.9800 . ?
C72 H86 0.9800 . ?
C72 H87 0.9800 . ?
C73 H88 0.9800 . ?
C73 H89 0.9800 . ?
C73 H90 0.9800 . ?
C74 H91 0.9800 . ?
C74 H92 0.9800 . ?
C74 H93 0.9800 . ?
C75 C78 1.532(7) . ?
C75 C77 1.534(7) . ?
C75 C76 1.543(7) . ?
C76 H94 0.9800 . ?
C76 H95 0.9800 . ?
C76 H96 0.9800 . ?
C77 H97 0.9800 . ?
C77 H98 0.9800 . ?
C77 H99 0.9800 . ?
C78 H100 0.9800 . ?
C78 H101 0.9800 . ?
C78 H102 0.9800 . ?
C79 C81 1.524(7) . ?
C79 C82 1.525(7) . ?
C79 C80 1.528(7) . ?
C80 H103 0.9800 . ?
C80 H104 0.9800 . ?
C80 H105 0.9800 . ?
C81 H106 0.9800 . ?
C81 H107 0.9800 . ?
C81 H108 0.9800 . ?
C82 H109 0.9800 . ?
C82 H110 0.9800 . ?
C82 H111 0.9800 . ?
C83 H112 0.9800 . ?
C83 H113 0.9800 . ?
C83 H114 0.9800 . ?
C84 C85 1.421(11) . ?
C84 H115 0.9900 . ?
C84 H116 0.9900 . ?
C85 C86 1.456(11) . ?
C85 H117 0.9900 . ?
C85 H118 0.9900 . ?
C86 C88 1.395(19) . ?
C86 C87 1.596(15) . ?
C86 H119 0.9900 . ?
C86 H120 0.9900 . ?
C86 H121 0.9900 . ?
C86 H122 0.9900 . ?
C87 H123 0.9900 . ?
C87 H124 0.9900 . ?
C88 H125 0.9900 . ?
C88 H126 0.9900 . ?
C89 C90 1.544(12) . ?
C89 H127 0.9800 . ?
C89 H128 0.9800 . ?
C89 H129 0.9800 . ?
C90 C91 1.490(10) . ?
C90 H130 0.9900 . ?
C90 H131 0.9900 . ?
C91 C92 1.490(10) . ?
C91 H132 0.9900 . ?
C91 H133 0.9900 . ?
C92 C93 1.540(10) . ?
C92 H134 0.9900 . ?
C92 H135 0.9900 . ?
C93 H136 0.9800 . ?
C93 H137 0.9800 . ?
C93 H138 0.9800 . ?
C94 C95 1.494(11) . ?
C94 H139 0.9800 . ?
C94 H140 0.9800 . ?
C94 H141 0.9800 . ?
C95 C96 1.437(12) . ?
C95 H142 0.9900 . ?
C95 H143 0.9900 . ?
C96 C97 1.450(11) . ?
C96 H144 0.9900 . ?
C96 H145 0.9900 . ?
C97 C98 1.510(12) . ?
C97 H146 0.9900 . ?
C97 H147 0.9900 . ?
C98 H148 0.9800 . ?
C98 H149 0.9800 . ?
C98 H150 0.9800 . ?
