#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:48:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179264 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/84/4318434.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_4318434
loop_
_publ_author_name
'Daniel N. T. Hay'
'Dale C. Swenson'
'Louis Messerle'
_publ_section_title
;
 Gallium and Gallium Dichloride, New Solid-State Reductants in Preparative
 Transition Metal Chemistry. New, Lower Temperature Syntheses and
 Convenient Isolation of Hexatantalum Tetradecachloride Octahydrate,
 Ta6(μ-Cl)12Cl2(OH2)4.4H2O, and Synthesis and Solid-State Structure of a
 Tetraalkylammonium Derivative, [N(CH2Ph)Bu3]4[Ta6(μ-Cl)12Cl6], of the
 Reduced [Ta6(μ-Cl)12]2+ Cluster Core1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4700
_journal_page_last               4707
_journal_paper_doi               10.1021/ic0201452
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety
'(Ta6 Cl18)^-4^ 4(C19 H34)^+1^ 3(C2 H4 Cl2) 0.5(C1 H2 Cl2) 0.5(C7 H8)'
_chemical_formula_sum            'C86 H153 Cl25 N4 Ta6'
_chemical_formula_weight         3215.07
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.259(6)
_cell_length_b                   14.319(3)
_cell_length_c                   30.788(6)
_cell_measurement_reflns_used    51037
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     11537(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL v5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL v5.1 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL v5.1 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL v5.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.796
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            78473
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_T_max  0.6332
_exptl_absorpt_correction_T_min  0.1876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6240
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.368
_refine_diff_density_min         -2.141
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         21153
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0415P)²+26.9329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                16260
_reflns_number_total             21153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0201452_2.cif
_cod_data_source_block           Ta6Cl18-4_solvated
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        11536(4)
_cod_database_code               4318434
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.047758(9) 0.574139(14) 0.471937(7) 0.01982(7) Uani 1 1 d . . .
Ta2 Ta 0.028545(9) 0.377765(14) 0.482039(8) 0.02134(7) Uani 1 1 d . . .
Ta3 Ta -0.055048(9) 0.501279(15) 0.438948(7) 0.02122(7) Uani 1 1 d . . .
Cl1 Cl 0.10685(6) 0.66957(10) 0.43772(5) 0.0314(4) Uani 1 1 d . . .
Cl2 Cl 0.06283(7) 0.22537(10) 0.45750(6) 0.0397(4) Uani 1 1 d . . .
Cl3 Cl -0.12282(6) 0.50310(11) 0.36193(5) 0.0380(4) Uani 1 1 d . . .
Cl12 Cl 0.09070(6) 0.44361(9) 0.44542(5) 0.0304(3) Uani 1 1 d . . .
Cl13 Cl -0.00842(6) 0.58977(9) 0.39447(4) 0.0269(3) Uani 1 1 d . . .
Cl23 Cl -0.03311(6) 0.35490(9) 0.40735(5) 0.0325(4) Uani 1 1 d . . .
Cl1B Cl 0.02122(6) 0.73205(9) 0.48629(5) 0.0268(3) Uani 1 1 d . . .
Cl1C Cl 0.12204(6) 0.58725(10) 0.53911(5) 0.0300(3) Uani 1 1 d . . .
Cl2C Cl 0.09825(6) 0.35141(10) 0.55199(5) 0.0294(3) Uani 1 1 d . . .
Ta4 Ta 0.548465(9) 0.444369(15) 0.466408(8) 0.02396(7) Uani 1 1 d . . .
Ta5 Ta 0.520540(9) 0.631788(15) 0.486162(8) 0.02406(7) Uani 1 1 d . . .
Ta6 Ta 0.558079(9) 0.499915(15) 0.559063(8) 0.02373(7) Uani 1 1 d . . .
Cl4 Cl 0.60974(7) 0.37209(11) 0.42585(6) 0.0401(4) Uani 1 1 d . . .
Cl5 Cl 0.54857(6) 0.79787(10) 0.47207(6) 0.0407(4) Uani 1 1 d . . .
Cl6 Cl 0.63155(6) 0.50168(11) 0.63278(5) 0.0376(4) Uani 1 1 d . . .
Cl45 Cl 0.57907(6) 0.59068(10) 0.44137(5) 0.0325(4) Uani 1 1 d . . .
Cl46 Cl 0.62640(6) 0.43517(10) 0.53013(5) 0.0326(4) Uani 1 1 d . . .
Cl56 Cl 0.59384(6) 0.65552(10) 0.55349(5) 0.0326(4) Uani 1 1 d . . .
Cl5C Cl 0.45526(6) 0.65699(10) 0.41329(5) 0.0320(4) Uani 1 1 d . . .
Cl5A Cl 0.46559(6) 0.72226(9) 0.52178(5) 0.0311(3) Uani 1 1 d . . .
Cl6A Cl 0.51127(6) 0.56461(10) 0.60989(5) 0.0314(3) Uani 1 1 d . . .
N1 N 0.5040(2) 0.5437(3) 0.10816(17) 0.0341(13) Uani 1 1 d . . .
C1 C 0.5218(3) 0.5419(4) 0.0652(2) 0.0372(16) Uani 1 1 d . A .
H1A H 0.4967 0.5059 0.0417 0.045 Uiso 1 1 calc R . .
H1B H 0.5219 0.6067 0.0540 0.045 Uiso 1 1 calc R . .
C2 C 0.5738(3) 0.5003(4) 0.0711(2) 0.0389(17) Uani 1 1 d . . .
C3 C 0.5795(3) 0.4059(5) 0.0647(2) 0.0445(18) Uani 1 1 d . A .
H3 H 0.5501 0.3669 0.0567 0.053 Uiso 1 1 calc R . .
C4 C 0.6275(3) 0.3671(5) 0.0698(3) 0.054(2) Uani 1 1 d . . .
H4 H 0.6309 0.3020 0.0655 0.064 Uiso 1 1 calc R A .
C5 C 0.6702(3) 0.4233(5) 0.0811(3) 0.058(2) Uani 1 1 d . A .
H5 H 0.7032 0.3970 0.0853 0.070 Uiso 1 1 calc R . .
C6 C 0.6648(3) 0.5187(5) 0.0862(3) 0.058(2) Uani 1 1 d . . .
H6 H 0.6941 0.5578 0.0937 0.069 Uiso 1 1 calc R A .
C7 C 0.6169(3) 0.5569(5) 0.0806(3) 0.0479(19) Uani 1 1 d . A .
H7 H 0.6134 0.6225 0.0832 0.057 Uiso 1 1 calc R . .
C8 C 0.5410(3) 0.5967(4) 0.1461(2) 0.041(2) Uani 0.629(10) 1 d PD A 1
H8A H 0.5752 0.5678 0.1519 0.049 Uiso 0.629(10) 1 calc PR A 1
H8B H 0.5299 0.5900 0.1739 0.049 Uiso 0.629(10) 1 calc PR A 1
C9 C 0.5454(12) 0.7007(8) 0.1365(10) 0.053(2) Uani 0.629(10) 1 d PD A 1
H9A H 0.5112 0.7303 0.1286 0.063 Uiso 0.629(10) 1 calc PR A 1
H9B H 0.5602 0.7091 0.1108 0.063 Uiso 0.629(10) 1 calc PR A 1
C10 C 0.5809(4) 0.7466(7) 0.1803(4) 0.056(4) Uiso 0.629(10) 1 d PD A 1
H10A H 0.5807 0.8153 0.1767 0.067 Uiso 0.629(10) 1 calc PR A 1
H10B H 0.5682 0.7315 0.2066 0.067 Uiso 0.629(10) 1 calc PR A 1
C11 C 0.6340(5) 0.7103(11) 0.1880(5) 0.094(6) Uiso 0.629(10) 1 d PD A 1
H11A H 0.6564 0.7393 0.2153 0.141 Uiso 0.629(10) 1 calc PR A 1
H11B H 0.6464 0.7255 0.1619 0.141 Uiso 0.629(10) 1 calc PR A 1
H11C H 0.6341 0.6424 0.1920 0.141 Uiso 0.629(10) 1 calc PR A 1
C8' C 0.5410(3) 0.5967(4) 0.1461(2) 0.041(2) Uani 0.37 1 d PD A 2
H8C H 0.5750 0.5670 0.1515 0.049 Uiso 0.371(10) 1 calc PR A 2
H8D H 0.5300 0.5880 0.1738 0.049 Uiso 0.371(10) 1 calc PR A 2
C9' C 0.5476(19) 0.7012(13) 0.1399(17) 0.053(2) Uani 0.37 1 d PD A 2
H9'1 H 0.5212 0.7360 0.1498 0.063 Uiso 0.371(10) 1 calc PR A 2
H9'2 H 0.5428 0.7150 0.1075 0.063 Uiso 0.371(10) 1 calc PR A 2
C10' C 0.6016(7) 0.7336(11) 0.1679(5) 0.047(5) Uiso 0.371(10) 1 d PD A 2
H10C H 0.6278 0.6923 0.1613 0.056 Uiso 0.371(10) 1 calc PR A 2
H10D H 0.6079 0.7980 0.1590 0.056 Uiso 0.371(10) 1 calc PR A 2
C11' C 0.6062(9) 0.7310(19) 0.2172(7) 0.091(9) Uiso 0.371(10) 1 d PD A 2
H11D H 0.6403 0.7525 0.2342 0.137 Uiso 0.371(10) 1 calc PR A 2
H11E H 0.6011 0.6669 0.2262 0.137 Uiso 0.371(10) 1 calc PR A 2
H11F H 0.5803 0.7718 0.2237 0.137 Uiso 0.371(10) 1 calc PR A 2
C12 C 0.4517(3) 0.5903(4) 0.0961(2) 0.0412(17) Uani 1 1 d . A .
H12A H 0.4416 0.5996 0.1243 0.049 Uiso 1 1 calc R . .
H12B H 0.4547 0.6528 0.0834 0.049 Uiso 1 1 calc R . .
C13 C 0.4098(3) 0.5374(5) 0.0630(3) 0.055(2) Uani 1 1 d . . .
H13A H 0.4133 0.4700 0.0704 0.066 Uiso 1 1 calc R A .
H13B H 0.4134 0.5456 0.0322 0.066 Uiso 1 1 calc R . .
C14 C 0.3567(3) 0.5706(6) 0.0640(3) 0.067(2) Uani 1 1 d . A .
H14A H 0.3547 0.5693 0.0956 0.081 Uiso 1 1 calc R . .
H14B H 0.3520 0.6362 0.0534 0.081 Uiso 1 1 calc R . .
C15 C 0.3145(3) 0.5130(6) 0.0354(3) 0.074(3) Uani 1 1 d . . .
H15A H 0.2817 0.5372 0.0376 0.111 Uiso 1 1 calc R A .
H15B H 0.3186 0.4481 0.0459 0.111 Uiso 1 1 calc R . .
H15C H 0.3155 0.5157 0.0038 0.111 Uiso 1 1 calc R . .
C16 C 0.5015(3) 0.4441(4) 0.1246(2) 0.041(2) Uani 0.561(11) 1 d PD A 1
H16A H 0.5363 0.4171 0.1321 0.049 Uiso 0.561(11) 1 calc PR A 1
H16B H 0.4797 0.4070 0.0994 0.049 Uiso 0.561(11) 1 calc PR A 1
C17 C 0.4811(6) 0.4336(8) 0.1656(4) 0.046(3) Uiso 0.561(11) 1 d PD A 1
H17A H 0.5048 0.4646 0.1920 0.055 Uiso 0.561(11) 1 calc PR A 1
H17B H 0.4476 0.4652 0.1595 0.055 Uiso 0.561(11) 1 calc PR A 1
C18 C 0.4752(7) 0.3332(8) 0.1769(5) 0.061(4) Uiso 0.561(11) 1 d PD A 1
H18A H 0.4683 0.2955 0.1489 0.073 Uiso 0.561(11) 1 calc PR A 1
H18B H 0.5075 0.3108 0.1979 0.073 Uiso 0.561(11) 1 calc PR A 1
C19 C 0.4367(12) 0.321(2) 0.1962(12) 0.27(2) Uiso 0.561(11) 1 d PD A 1
H19A H 0.4404 0.2593 0.2110 0.400 Uiso 0.561(11) 1 calc PR A 1
H19B H 0.4038 0.3234 0.1728 0.400 Uiso 0.561(11) 1 calc PR A 1
H19C H 0.4380 0.3696 0.2186 0.400 Uiso 0.561(11) 1 calc PR A 1
C16' C 0.5015(3) 0.4441(4) 0.1246(2) 0.041(2) Uani 0.44 1 d PD A 2
H16C H 0.4886 0.4035 0.0978 0.049 Uiso 0.439(11) 1 calc PR A 2
H16D H 0.5368 0.4236 0.1401 0.049 Uiso 0.439(11) 1 calc PR A 2
C17' C 0.4686(7) 0.4281(9) 0.1564(5) 0.046(3) Uiso 0.44 1 d PD A 2
H17C H 0.4870 0.4509 0.1870 0.055 Uiso 0.439(11) 1 calc PR A 2
H17D H 0.4366 0.4647 0.1457 0.055 Uiso 0.439(11) 1 calc PR A 2
C18' C 0.4556(7) 0.3267(11) 0.1592(7) 0.063(6) Uiso 0.439(11) 1 d PD A 2
H18C H 0.4821 0.2880 0.1515 0.075 Uiso 0.439(11) 1 calc PR A 2
H18D H 0.4557 0.3117 0.1906 0.075 Uiso 0.439(11) 1 calc PR A 2
C19' C 0.4096(7) 0.3050(14) 0.1310(7) 0.083(7) Uiso 0.439(11) 1 d PD A 2
H19D H 0.4025 0.2387 0.1343 0.125 Uiso 0.439(11) 1 calc PR A 2
H19E H 0.4096 0.3175 0.0998 0.125 Uiso 0.439(11) 1 calc PR A 2
H19F H 0.3832 0.3430 0.1385 0.125 Uiso 0.439(11) 1 calc PR A 2
N2 N 0.2648(2) 0.0558(4) 0.1006(2) 0.0495(16) Uani 1 1 d . C .
C21 C 0.2462(3) 0.0493(6) 0.0484(3) 0.062(2) Uani 1 1 d . . .
H21A H 0.2666 0.0002 0.0389 0.074 Uiso 1 1 calc R . .
H21B H 0.2103 0.0276 0.0400 0.074 Uiso 1 1 calc R . .
C22 C 0.2486(3) 0.1342(6) 0.0219(2) 0.051(2) Uani 1 1 d . . .
C23 C 0.2939(3) 0.1598(6) 0.0122(2) 0.054(2) Uani 1 1 d . . .
H23 H 0.3228 0.1197 0.0206 0.065 Uiso 1 1 calc R . .
C24 C 0.2970(3) 0.2422(6) -0.0094(3) 0.059(2) Uani 1 1 d . . .
H24 H 0.3285 0.2602 -0.0145 0.070 Uiso 1 1 calc R . .
C25 C 0.2547(4) 0.2995(6) -0.0238(3) 0.062(2) Uani 1 1 d . . .
H25 H 0.2573 0.3564 -0.0389 0.075 Uiso 1 1 calc R . .
C26 C 0.2102(4) 0.2748(6) -0.0166(3) 0.061(2) Uani 1 1 d . . .
H26 H 0.1813 0.3143 -0.0271 0.073 Uiso 1 1 calc R . .
C27 C 0.2055(3) 0.1944(7) 0.0054(3) 0.056(2) Uani 1 1 d . . .
H27 H 0.1735 0.1781 0.0098 0.067 Uiso 1 1 calc R . .
C28 C 0.2401(3) 0.1405(5) 0.1164(2) 0.0482(19) Uani 1 1 d . . .
H28A H 0.2044 0.1450 0.0971 0.058 Uiso 1 1 calc R . .
H28B H 0.2386 0.1281 0.1476 0.058 Uiso 1 1 calc R . .
C29 C 0.2650(3) 0.2354(5) 0.1161(2) 0.052(2) Uani 1 1 d . . .
H29A H 0.2708 0.2469 0.0862 0.063 Uiso 1 1 calc R . .
H29B H 0.2985 0.2370 0.1394 0.063 Uiso 1 1 calc R . .
C30 C 0.2300(3) 0.3104(6) 0.1261(3) 0.067(2) Uani 1 1 d . . .
H30A H 0.1967 0.3078 0.1026 0.080 Uiso 1 1 calc R . .
H30B H 0.2238 0.2968 0.1556 0.080 Uiso 1 1 calc R . .
C31 C 0.2515(4) 0.4071(6) 0.1273(3) 0.084(3) Uani 1 1 d . . .
H31A H 0.2275 0.4522 0.1337 0.127 Uiso 1 1 calc R . .
H31B H 0.2571 0.4216 0.0979 0.127 Uiso 1 1 calc R . .
H31C H 0.2841 0.4107 0.1510 0.127 Uiso 1 1 calc R . .
C32 C 0.2450(3) -0.0277(5) 0.1205(3) 0.055(2) Uani 1 1 d . . .
H32A H 0.2568 -0.0224 0.1539 0.066 Uiso 1 1 calc R . .
H32B H 0.2072 -0.0245 0.1116 0.066 Uiso 1 1 calc R . .
C33 C 0.2603(4) -0.1220(6) 0.1075(3) 0.075(3) Uani 1 1 d . . .
H33A H 0.2977 -0.1243 0.1126 0.090 Uiso 1 1 calc R . .
H33B H 0.2437 -0.1335 0.0750 0.090 Uiso 1 1 calc R . .
C34 C 0.2437(4) -0.1972(6) 0.1361(3) 0.082(3) Uani 1 1 d . . .
H34A H 0.2631 -0.1883 0.1683 0.099 Uiso 1 1 calc R . .
H34B H 0.2070 -0.1888 0.1337 0.099 Uiso 1 1 calc R . .
C35 C 0.2521(5) -0.2941(8) 0.1223(4) 0.131(5) Uani 1 1 d . . .
H35A H 0.2409 -0.3386 0.1417 0.196 Uiso 1 1 calc R . .
H35B H 0.2886 -0.3035 0.1254 0.196 Uiso 1 1 calc R . .
H35C H 0.2325 -0.3040 0.0908 0.196 Uiso 1 1 calc R . .
C36 C 0.3224(3) 0.0606(5) 0.1155(3) 0.051(2) Uani 1 1 d . . .
H36A H 0.3332 0.1209 0.1054 0.061 Uiso 1 1 calc R B 1
H36B H 0.3360 0.0101 0.1003 0.061 Uiso 1 1 calc R B 1
C37 C 0.3460(3) 0.0517(7) 0.1667(3) 0.070(3) Uani 0.639(12) 1 d PD C 1
H37A H 0.3377 0.1069 0.1827 0.084 Uiso 0.639(12) 1 calc PR C 1
H37B H 0.3335 -0.0051 0.1784 0.084 Uiso 0.639(12) 1 calc PR C 1
C38 C 0.4032(4) 0.0455(13) 0.1727(5) 0.067(5) Uani 0.639(12) 1 d PD C 1
H38A H 0.4162 0.1050 0.1638 0.081 Uiso 0.639(12) 1 calc PR C 1
H38B H 0.4110 -0.0054 0.1539 0.081 Uiso 0.639(12) 1 calc PR C 1
C39 C 0.4279(5) 0.0256(11) 0.2233(5) 0.081(5) Uiso 0.639(12) 1 d PD C 1
H39A H 0.4651 0.0213 0.2292 0.122 Uiso 0.639(12) 1 calc PR C 1
H39B H 0.4147 -0.0336 0.2315 0.122 Uiso 0.639(12) 1 calc PR C 1
H39C H 0.4195 0.0762 0.2414 0.122 Uiso 0.639(12) 1 calc PR C 1
C37' C 0.3460(3) 0.0517(7) 0.1667(3) 0.070(3) Uani 0.36 1 d PD C 2
H37C H 0.3321 0.1040 0.1806 0.084 Uiso 0.361(12) 1 calc PR C 2
H37D H 0.3318 -0.0062 0.1759 0.084 Uiso 0.361(12) 1 calc PR C 2
C38' C 0.4032(5) 0.0496(18) 0.1898(10) 0.067(5) Uani 0.36 1 d PD C 2
H38C H 0.4106 0.0778 0.2204 0.081 Uiso 0.361(12) 1 calc PR C 2
H38D H 0.4218 0.0852 0.1719 0.081 Uiso 0.361(12) 1 calc PR C 2
C39' C 0.4198(9) -0.0533(18) 0.1934(10) 0.103(11) Uiso 0.361(12) 1 d PD C 2
H39D H 0.4565 -0.0575 0.2086 0.154 Uiso 0.361(12) 1 calc PR C 2
H39E H 0.4127 -0.0801 0.1630 0.154 Uiso 0.361(12) 1 calc PR C 2
H39F H 0.4007 -0.0879 0.2108 0.154 Uiso 0.361(12) 1 calc PR C 2
N3 N 0.0122(2) 0.4423(3) 0.10868(17) 0.0317(12) Uani 1 1 d . . .
C41 C 0.0100(3) 0.4741(4) 0.0610(2) 0.0379(17) Uani 1 1 d . . .
H41A H -0.0032 0.4217 0.0400 0.045 Uiso 1 1 calc R . .
H41B H -0.0150 0.5257 0.0526 0.045 Uiso 1 1 calc R . .
C42 C 0.0596(3) 0.5065(4) 0.0536(2) 0.0341(16) Uani 1 1 d . . .
C43 C 0.0924(3) 0.4440(5) 0.0418(2) 0.0433(18) Uani 1 1 d . . .
H43 H 0.0837 0.3797 0.0382 0.052 Uiso 1 1 calc R . .
C44 C 0.1375(3) 0.4745(5) 0.0354(3) 0.059(2) Uani 1 1 d . . .
H44 H 0.1603 0.4310 0.0282 0.071 Uiso 1 1 calc R . .
C45 C 0.1500(3) 0.5679(6) 0.0394(3) 0.056(2) Uani 1 1 d . . .
H45 H 0.1816 0.5884 0.0353 0.068 Uiso 1 1 calc R . .
C46 C 0.1167(3) 0.6316(5) 0.0492(2) 0.0476(19) Uani 1 1 d . . .
H46 H 0.1248 0.6963 0.0512 0.057 Uiso 1 1 calc R . .
C47 C 0.0716(3) 0.6007(4) 0.0561(2) 0.0381(17) Uani 1 1 d . . .
H47 H 0.0485 0.6446 0.0627 0.046 Uiso 1 1 calc R . .
C48 C 0.0237(3) 0.5233(4) 0.1419(2) 0.0385(16) Uani 1 1 d . . .
H48A H 0.0100 0.5075 0.1675 0.046 Uiso 1 1 calc R . .
H48B H 0.0047 0.5786 0.1266 0.046 Uiso 1 1 calc R . .
C49 C 0.0794(3) 0.5509(4) 0.1611(2) 0.0431(17) Uani 1 1 d . . .
H49A H 0.0965 0.5071 0.1855 0.052 Uiso 1 1 calc R . .
H49B H 0.0970 0.5474 0.1370 0.052 Uiso 1 1 calc R . .
C50 C 0.0828(3) 0.6497(5) 0.1796(3) 0.062(2) Uani 1 1 d . . .
H50A H 0.0635 0.6921 0.1554 0.074 Uiso 1 1 calc R . .
H50B H 0.0662 0.6517 0.2044 0.074 Uiso 1 1 calc R . .
C51 C 0.1371(3) 0.6852(6) 0.1974(3) 0.082(3) Uani 1 1 d . . .
H51A H 0.1367 0.7490 0.2087 0.123 Uiso 1 1 calc R . .
H51B H 0.1536 0.6848 0.1729 0.123 Uiso 1 1 calc R . .
H51C H 0.1562 0.6446 0.2219 0.123 Uiso 1 1 calc R . .
C52 C -0.0395(3) 0.4013(4) 0.1076(2) 0.0387(17) Uani 1 1 d . . .
H52A H -0.0381 0.3802 0.1385 0.046 Uiso 1 1 calc R . .
H52B H -0.0452 0.3454 0.0879 0.046 Uiso 1 1 calc R . .
C53 C -0.0852(3) 0.4660(5) 0.0911(2) 0.0446(18) Uani 1 1 d . . .
H53A H -0.0795 0.5239 0.1093 0.054 Uiso 1 1 calc R . .
H53B H -0.0893 0.4832 0.0591 0.054 Uiso 1 1 calc R . .
C54 C -0.1326(3) 0.4186(5) 0.0950(3) 0.052(2) Uani 1 1 d . . .
H54A H -0.1292 0.4063 0.1274 0.062 Uiso 1 1 calc R . .
H54B H -0.1360 0.3577 0.0793 0.062 Uiso 1 1 calc R . .
C55 C -0.1809(3) 0.4756(5) 0.0752(3) 0.055(2) Uani 1 1 d . . .
H55A H -0.2106 0.4412 0.0789 0.083 Uiso 1 1 calc R . .
H55B H -0.1850 0.4867 0.0430 0.083 Uiso 1 1 calc R . .
H55C H -0.1782 0.5356 0.0910 0.083 Uiso 1 1 calc R . .
C56 C 0.0521(3) 0.3644(4) 0.1220(2) 0.0356(16) Uani 1 1 d . . .
H56A H 0.0437 0.3159 0.0981 0.043 Uiso 1 1 calc R . .
H56B H 0.0858 0.3907 0.1226 0.043 Uiso 1 1 calc R . .
C57 C 0.0567(3) 0.3178(4) 0.1668(2) 0.0411(17) Uani 1 1 d . . .
H57A H 0.0265 0.2779 0.1648 0.049 Uiso 1 1 calc R . .
H57B H 0.0588 0.3654 0.1906 0.049 Uiso 1 1 calc R . .
C58 C 0.1051(3) 0.2586(5) 0.1784(2) 0.0451(18) Uani 1 1 d . . .
H58A H 0.1018 0.2104 0.1547 0.054 Uiso 1 1 calc R . .
H58B H 0.1344 0.2990 0.1780 0.054 Uiso 1 1 calc R . .
C59 C 0.1163(3) 0.2109(6) 0.2239(3) 0.076(3) Uani 1 1 d . . .
H59A H 0.1477 0.1740 0.2290 0.114 Uiso 1 1 calc R . .
H59B H 0.0878 0.1697 0.2245 0.114 Uiso 1 1 calc R . .
H59C H 0.1207 0.2581 0.2477 0.114 Uiso 1 1 calc R . .
N4 N 0.21711(19) 0.5165(3) 0.36764(16) 0.0303(12) Uani 1 1 d . . .
C61 C 0.2337(3) 0.4323(4) 0.3993(2) 0.0369(16) Uani 1 1 d . . .
H61A H 0.2715 0.4303 0.4094 0.044 Uiso 1 1 calc R . .
H61B H 0.2217 0.4420 0.4264 0.044 Uiso 1 1 calc R . .
C62 C 0.2143(3) 0.3391(4) 0.3787(2) 0.0385(17) Uani 1 1 d . . .
C63 C 0.2469(3) 0.2823(5) 0.3630(2) 0.052(2) Uani 1 1 d . . .
H63 H 0.2807 0.3022 0.3650 0.062 Uiso 1 1 calc R . .
C64 C 0.2295(4) 0.1961(6) 0.3444(3) 0.065(3) Uani 1 1 d . . .
H64 H 0.2516 0.1567 0.3337 0.078 Uiso 1 1 calc R . .
C65 C 0.1809(4) 0.1676(5) 0.3413(3) 0.071(3) Uani 1 1 d . . .
H65 H 0.1690 0.1092 0.3276 0.085 Uiso 1 1 calc R . .
C66 C 0.1488(3) 0.2224(5) 0.3579(3) 0.061(2) Uani 1 1 d . . .
H66 H 0.1152 0.2016 0.3563 0.073 Uiso 1 1 calc R . .
C67 C 0.1660(3) 0.3081(4) 0.3769(2) 0.0447(19) Uani 1 1 d . . .
H67 H 0.1442 0.3460 0.3888 0.054 Uiso 1 1 calc R . .
C68 C 0.1607(2) 0.5343(4) 0.3584(2) 0.0298(15) Uani 1 1 d . . .
H68A H 0.1519 0.5324 0.3875 0.036 Uiso 1 1 calc R . .
H68B H 0.1418 0.4830 0.3393 0.036 Uiso 1 1 calc R . .
C69 C 0.1427(2) 0.6260(4) 0.3354(2) 0.0332(15) Uani 1 1 d . . .
H69A H 0.1589 0.6365 0.3108 0.040 Uiso 1 1 calc R . .
H69B H 0.1529 0.6776 0.3575 0.040 Uiso 1 1 calc R . .
C70 C 0.0849(2) 0.6258(5) 0.3159(2) 0.0398(17) Uani 1 1 d . . .
H70A H 0.0752 0.5791 0.2912 0.048 Uiso 1 1 calc R . .
H70B H 0.0689 0.6071 0.3398 0.048 Uiso 1 1 calc R . .
C71 C 0.0647(3) 0.7209(5) 0.2975(3) 0.060(2) Uani 1 1 d . . .
H71A H 0.0274 0.7180 0.2853 0.090 Uiso 1 1 calc R . .
H71B H 0.0799 0.7391 0.2735 0.090 Uiso 1 1 calc R . .
H71C H 0.0737 0.7671 0.3220 0.090 Uiso 1 1 calc R . .
C72 C 0.2481(2) 0.5993(4) 0.3923(2) 0.0343(15) Uani 1 1 d . . .
H72A H 0.2847 0.5864 0.3962 0.041 Uiso 1 1 calc R . .
H72B H 0.2389 0.6552 0.3728 0.041 Uiso 1 1 calc R . .
C73 C 0.2410(2) 0.6224(4) 0.4383(2) 0.0351(15) Uani 1 1 d . . .
H73A H 0.2048 0.6136 0.4375 0.042 Uiso 1 1 calc R . .
H73B H 0.2621 0.5798 0.4614 0.042 Uiso 1 1 calc R . .
C74 C 0.2567(3) 0.7223(5) 0.4505(2) 0.0458(18) Uani 1 1 d . . .
H74A H 0.2345 0.7647 0.4279 0.055 Uiso 1 1 calc R . .
H74B H 0.2924 0.7316 0.4495 0.055 Uiso 1 1 calc R . .
C75 C 0.2527(3) 0.7473(6) 0.4975(2) 0.063(2) Uani 1 1 d . . .
H75A H 0.2633 0.8123 0.5043 0.094 Uiso 1 1 calc R . .
H75B H 0.2750 0.7061 0.5199 0.094 Uiso 1 1 calc R . .
H75C H 0.2173 0.7396 0.4984 0.094 Uiso 1 1 calc R . .
C76 C 0.2326(3) 0.5042(4) 0.3243(2) 0.0356(15) Uani 1 1 d . . .
H76A H 0.2655 0.4699 0.3319 0.043 Uiso 1 1 calc R . .
H76B H 0.2392 0.5670 0.3137 0.043 Uiso 1 1 calc R . .
C77 C 0.1953(2) 0.4535(4) 0.2846(2) 0.0377(16) Uani 1 1 d . . .
H77A H 0.1866 0.3914 0.2945 0.045 Uiso 1 1 calc R . .
H77B H 0.1633 0.4900 0.2739 0.045 Uiso 1 1 calc R . .
C78 C 0.2203(3) 0.4423(5) 0.2465(2) 0.053(2) Uani 1 1 d . . .
H78A H 0.1936 0.4267 0.2183 0.063 Uiso 1 1 calc R . .
H78B H 0.2357 0.5026 0.2417 0.063 Uiso 1 1 calc R . .
C79 C 0.2611(3) 0.3674(7) 0.2556(3) 0.077(3) Uani 1 1 d . . .
H79A H 0.2757 0.3636 0.2299 0.116 Uiso 1 1 calc R . .
H79B H 0.2460 0.3071 0.2597 0.116 Uiso 1 1 calc R . .
H79C H 0.2882 0.3831 0.2831 0.116 Uiso 1 1 calc R . .
C97 C 0.3319(4) 0.7257(7) 0.3167(4) 0.115(4) Uani 1 1 d . . .
H95A H 0.3172 0.7579 0.3387 0.139 Uiso 1 1 calc R . .
H95B H 0.3438 0.6636 0.3294 0.139 Uiso 1 1 calc R . .
C98 C 0.3739(4) 0.7762(7) 0.3132(4) 0.094(3) Uani 1 1 d . . .
H96A H 0.3892 0.7433 0.2919 0.113 Uiso 1 1 calc R . .
H96B H 0.3997 0.7765 0.3431 0.113 Uiso 1 1 calc R . .
Cl97 Cl 0.28200(11) 0.70871(17) 0.26573(10) 0.0994(9) Uani 1 1 d . . .
Cl98 Cl 0.36184(10) 0.89132(18) 0.29510(9) 0.0935(8) Uani 1 1 d . . .
C82 C 0.3776(4) 0.6287(8) 0.1962(4) 0.067(5) Uiso 0.50 1 d PG D 1
H82 H 0.3455 0.5998 0.1831 0.080 Uiso 0.50 1 calc PR D 1
C83 C 0.3918(5) 0.7071(9) 0.1761(4) 0.092(6) Uiso 0.50 1 d PG D 1
H83 H 0.3694 0.7318 0.1491 0.110 Uiso 0.50 1 calc PR D 1
C84 C 0.4387(6) 0.7495(9) 0.1953(5) 0.104(7) Uiso 0.50 1 d PG D 1
H84 H 0.4485 0.8031 0.1816 0.125 Uiso 0.50 1 calc PR D 1
C85 C 0.4715(5) 0.7134(11) 0.2348(6) 0.188(14) Uiso 0.50 1 d PG D 1
H85 H 0.5036 0.7423 0.2480 0.225 Uiso 0.50 1 calc PR D 1
C86 C 0.4573(5) 0.6349(12) 0.2550(5) 0.094(7) Uiso 0.50 1 d PG D 1
H86 H 0.4796 0.6102 0.2819 0.113 Uiso 0.50 1 calc PR D 1
C81 C 0.4103(6) 0.5926(9) 0.2357(5) 0.189(15) Uiso 0.50 1 d PG D 1
C87 C 0.3950(9) 0.5079(12) 0.2575(7) 0.208 Uiso 0.50 1 d PG D 1
H87A H 0.3611 0.4871 0.2397 0.284 Uiso 0.50 1 calc PR D 1
H87B H 0.3940 0.5236 0.2882 0.284 Uiso 0.50 1 calc PR D 1
H87C H 0.4198 0.4578 0.2588 0.284 Uiso 0.50 1 calc PR D 1
C88 C 0.4291(8) 0.5583(13) 0.2680(6) 0.100(7) Uiso 0.50 1 d PD E 2
H88A H 0.4187 0.5805 0.2946 0.120 Uiso 0.50 1 calc PR E 2
H88B H 0.4601 0.5191 0.2783 0.120 Uiso 0.50 1 calc PR E 2
Cl88 Cl 0.4383(5) 0.6546(9) 0.2325(5) 0.232(5) Uiso 0.50 1 d PD E 2
Cl87 Cl 0.3768(8) 0.4965(15) 0.2270(7) 0.404(13) Uiso 0.50 1 d PD E 2
C91 C 0.2287(5) -0.0630(9) 0.2983(5) 0.062(4) Uiso 0.625(6) 1 d PD F 1
H91A H 0.2260 -0.0103 0.3184 0.074 Uiso 0.625(6) 1 calc PR F 1
H91B H 0.2651 -0.0819 0.3061 0.074 Uiso 0.625(6) 1 calc PR F 1
C92 C 0.2139(7) -0.0326(12) 0.2540(7) 0.104(7) Uiso 0.625(6) 1 d PD F 1
H92A H 0.1777 -0.0126 0.2467 0.124 Uiso 0.625(6) 1 calc PR F 1
H92B H 0.2156 -0.0861 0.2342 0.124 Uiso 0.625(6) 1 calc PR F 1
Cl91 Cl 0.19268(17) -0.1567(3) 0.30911(15) 0.0862(15) Uani 0.625(6) 1 d PD F 1
Cl92 Cl 0.2511(8) 0.0626(11) 0.2407(4) 0.070(2) Uani 0.625(6) 1 d PD F 1
C89 C 0.1910(7) -0.072(2) 0.2644(6) 0.113(11) Uiso 0.375(6) 1 d PD F 2
H89A H 0.1732 -0.1309 0.2525 0.135 Uiso 0.375(6) 1 calc PR F 2
H89B H 0.1650 -0.0220 0.2595 0.135 Uiso 0.375(6) 1 calc PR F 2
C90 C 0.2250(9) -0.0511(13) 0.2401(5) 0.055(6) Uiso 0.375(6) 1 d PD F 2
H90A H 0.2064 -0.0532 0.2075 0.066 Uiso 0.375(6) 1 calc PR F 2
H90B H 0.2513 -0.1008 0.2458 0.066 Uiso 0.375(6) 1 calc PR F 2
Cl89 Cl 0.2192(4) -0.0845(7) 0.3223(3) 0.115(4) Uani 0.375(6) 1 d PD F 2
Cl90 Cl 0.2573(14) 0.060(2) 0.2519(7) 0.070(2) Uani 0.38 1 d PD F 2
C93 C 0.0624(14) -0.064(3) 0.2278(16) 0.105(5) Uiso 0.216(5) 1 d PD G 1
H93A H 0.0881 -0.0371 0.2141 0.126 Uiso 0.216(5) 1 calc PR G 1
H93B H 0.0781 -0.1186 0.2460 0.126 Uiso 0.216(5) 1 calc PR G 1
C94 C 0.021(2) -0.094(6) 0.1936(17) 0.107(5) Uani 0.216(5) 1 d PD G 1
H94A H 0.0322 -0.1474 0.1783 0.129 Uiso 0.216(5) 1 calc PR G 1
H94B H 0.0109 -0.0430 0.1711 0.129 Uiso 0.216(5) 1 calc PR G 1
Cl93 Cl 0.0487(9) 0.0208(15) 0.2648(7) 0.1096(16) Uani 0.216(5) 1 d PD G 1
Cl94 Cl -0.0332(12) -0.128(2) 0.2113(8) 0.0762(13) Uani 0.216(5) 1 d PD G 1
C95 C 0.0364(6) -0.0127(10) 0.2157(5) 0.105(5) Uiso 0.78 1 d PD G 2
H95A H 0.0152 0.0445 0.2086 0.126 Uiso 0.784(5) 1 calc PR G 2
H95B H 0.0637 -0.0069 0.2005 0.126 Uiso 0.784(5) 1 calc PR G 2
C96 C 0.0061(6) -0.0869(15) 0.1966(5) 0.107(5) Uani 0.78 1 d PD G 2
H96A H 0.0289 -0.1408 0.1966 0.129 Uiso 0.784(5) 1 calc PR G 2
H96B H -0.0104 -0.0710 0.1645 0.129 Uiso 0.784(5) 1 calc PR G 2
Cl95 Cl 0.0655(2) -0.0139(4) 0.27447(16) 0.1096(16) Uani 0.78 1 d PD G 2
Cl96 Cl -0.0429(3) -0.1251(5) 0.22095(19) 0.0762(13) Uani 0.78 1 d PD G 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1B Ta1 Cl13 87.47(5) . . yes
Cl1B Ta1 Cl12 162.05(5) . . yes
Cl13 Ta1 Cl12 88.41(5) . . yes
Cl1B Ta1 Cl1C 89.60(5) . . yes
Cl13 Ta1 Cl1C 161.88(5) . . yes
Cl12 Ta1 Cl1C 88.91(5) . . yes
Cl1B Ta1 Cl1 80.38(5) . . yes
Cl13 Ta1 Cl1 81.06(5) . . yes
Cl12 Ta1 Cl1 81.73(5) . . yes
Cl1C Ta1 Cl1 80.82(5) . . yes
Cl1B Ta1 Ta2 143.68(4) . . ?
Cl13 Ta1 Ta2 96.34(3) . . ?
Cl12 Ta1 Ta2 54.20(4) . . ?
Cl1C Ta1 Ta2 96.59(3) . . ?
Cl1 Ta1 Ta2 135.93(3) . . ?
Cl1B Ta1 Ta3 95.17(4) . . ?
Cl13 Ta1 Ta3 54.08(4) . . ?
Cl12 Ta1 Ta3 96.51(4) . . ?
Cl1C Ta1 Ta3 144.05(4) . . ?
Cl1 Ta1 Ta3 135.12(4) . . ?
Ta2 Ta1 Ta3 60.052(11) . . ?
Cl1B Ta1 Ta3 96.80(3) . 3_566 ?
Cl13 Ta1 Ta3 144.12(4) . 3_566 ?
Cl12 Ta1 Ta3 96.77(4) . 3_566 ?
Cl1C Ta1 Ta3 54.00(4) . 3_566 ?
Cl1 Ta1 Ta3 134.81(4) . 3_566 ?
Ta2 Ta1 Ta3 60.222(10) . 3_566 ?
Ta3 Ta1 Ta3 90.05(3) . 3_566 ?
Cl1B Ta1 Ta2 53.59(3) . 3_566 ?
Cl13 Ta1 Ta2 96.60(4) . 3_566 ?
Cl12 Ta1 Ta2 144.32(3) . 3_566 ?
Cl1C Ta1 Ta2 96.01(4) . 3_566 ?
Cl1 Ta1 Ta2 133.95(4) . 3_566 ?
Ta2 Ta1 Ta2 90.118(12) . 3_566 ?
Ta3 Ta1 Ta2 60.141(16) . 3_566 ?
Ta3 Ta1 Ta2 59.78(2) 3_566 3_566 ?
Cl1B Ta2 Cl23 88.69(5) 3_566 . yes
Cl1B Ta2 Cl2C 86.07(5) 3_566 . yes
Cl23 Ta2 Cl2C 162.17(5) . . yes
Cl1B Ta2 Cl12 162.47(4) 3_566 . yes
Cl23 Ta2 Cl12 90.03(5) . . yes
Cl2C Ta2 Cl12 89.87(5) . . yes
Cl1B Ta2 Cl2 81.93(5) 3_566 . yes
Cl23 Ta2 Cl2 79.73(5) . . yes
Cl2C Ta2 Cl2 82.66(5) . . yes
Cl12 Ta2 Cl2 80.64(5) . . yes
Cl1B Ta2 Ta1 143.47(3) 3_566 . ?
Cl23 Ta2 Ta1 97.22(3) . . ?
Cl2C Ta2 Ta1 97.12(3) . . ?
Cl12 Ta2 Ta1 53.98(3) . . ?
Cl2 Ta2 Ta1 134.60(4) . . ?
Cl1B Ta2 Ta3 97.00(4) 3_566 . ?
Cl23 Ta2 Ta3 53.79(4) . . ?
Cl2C Ta2 Ta3 143.83(4) . . ?
Cl12 Ta2 Ta3 96.32(4) . . ?
Cl2 Ta2 Ta3 133.49(4) . . ?
Ta1 Ta2 Ta3 60.004(14) . . ?
Cl1B Ta2 Ta3 94.86(4) 3_566 3_566 ?
Cl23 Ta2 Ta3 143.68(4) . 3_566 ?
Cl2C Ta2 Ta3 53.93(4) . 3_566 ?
Cl12 Ta2 Ta3 96.49(4) . 3_566 ?
Cl2 Ta2 Ta3 136.58(4) . 3_566 ?
Ta1 Ta2 Ta3 60.064(13) . 3_566 ?
Ta3 Ta2 Ta3 89.93(3) . 3_566 ?
Cl1B Ta2 Ta1 53.62(3) 3_566 3_566 ?
Cl23 Ta2 Ta1 95.30(4) . 3_566 ?
Cl2C Ta2 Ta1 95.27(4) . 3_566 ?
Cl12 Ta2 Ta1 143.86(3) . 3_566 ?
Cl2 Ta2 Ta1 135.48(4) . 3_566 ?
Ta1 Ta2 Ta1 89.881(12) . 3_566 ?
Ta3 Ta2 Ta1 60.020(14) . 3_566 ?
Ta3 Ta2 Ta1 59.694(18) 3_566 3_566 ?
Cl23 Ta3 Cl13 89.89(5) . . yes
Cl23 Ta3 Cl1C 87.18(5) . 3_566 yes
Cl13 Ta3 Cl1C 162.33(5) . 3_566 yes
Cl23 Ta3 Cl2C 162.02(5) . 3_566 yes
Cl13 Ta3 Cl2C 87.71(5) . 3_566 yes
Cl1C Ta3 Cl2C 89.71(5) 3_566 3_566 yes
Cl23 Ta3 Cl3 80.48(5) . . yes
Cl13 Ta3 Cl3 80.27(5) . . yes
Cl1C Ta3 Cl3 82.05(5) 3_566 . yes
Cl2C Ta3 Cl3 81.55(5) 3_566 . yes
Cl23 Ta3 Ta1 97.33(4) . . ?
Cl13 Ta3 Ta1 53.86(4) . . ?
Cl1C Ta3 Ta1 143.81(4) 3_566 . ?
Cl2C Ta3 Ta1 95.62(4) 3_566 . ?
Cl3 Ta3 Ta1 134.13(4) . . ?
Cl23 Ta3 Ta2 54.00(4) . . ?
Cl13 Ta3 Ta2 96.11(4) . . ?
Cl1C Ta3 Ta2 96.23(4) 3_566 . ?
Cl2C Ta3 Ta2 143.98(4) 3_566 . ?
Cl3 Ta3 Ta2 134.43(4) . . ?
Ta1 Ta3 Ta2 59.944(19) . . ?
Cl23 Ta3 Ta1 95.57(4) . 3_566 ?
Cl13 Ta3 Ta1 143.81(4) . 3_566 ?
Cl1C Ta3 Ta1 53.86(4) 3_566 3_566 ?
Cl2C Ta3 Ta1 96.86(4) 3_566 3_566 ?
Cl3 Ta3 Ta1 135.91(4) . 3_566 ?
Ta1 Ta3 Ta1 89.95(3) . 3_566 ?
Ta2 Ta3 Ta1 60.20(2) . 3_566 ?
Cl23 Ta3 Ta2 144.03(4) . 3_566 ?
Cl13 Ta3 Ta2 96.47(4) . 3_566 ?
Cl1C Ta3 Ta2 96.11(4) 3_566 3_566 ?
Cl2C Ta3 Ta2 53.94(4) 3_566 3_566 ?
Cl3 Ta3 Ta2 135.49(4) . 3_566 ?
Ta1 Ta3 Ta2 60.17(2) . 3_566 ?
Ta2 Ta3 Ta2 90.07(3) . 3_566 ?
Ta1 Ta3 Ta2 59.714(16) 3_566 3_566 ?
Ta1 Cl12 Ta2 71.82(4) . . yes
Ta1 Cl13 Ta3 72.06(4) . . yes
Ta3 Cl23 Ta2 72.21(4) . . yes
Ta2 Cl1B Ta1 72.79(4) 3_566 . yes
Ta1 Cl1C Ta3 72.14(4) . 3_566 yes
Ta3 Cl2C Ta2 72.13(4) 3_566 . yes
Cl45 Ta4 Cl6A 86.39(5) . 3_666 yes
Cl45 Ta4 Cl46 90.15(5) . . yes
Cl6A Ta4 Cl46 162.31(5) 3_666 . yes
Cl45 Ta4 Cl5A 162.54(5) . 3_666 yes
Cl6A Ta4 Cl5A 90.09(5) 3_666 3_666 yes
Cl46 Ta4 Cl5A 88.03(5) . 3_666 yes
Cl45 Ta4 Cl4 82.35(5) . . yes
Cl6A Ta4 Cl4 82.02(6) 3_666 . yes
Cl46 Ta4 Cl4 80.33(6) . . yes
Cl5A Ta4 Cl4 80.23(5) 3_666 . yes
Cl45 Ta4 Ta5 143.53(4) . 3_666 ?
Cl6A Ta4 Ta5 96.44(4) 3_666 3_666 ?
Cl46 Ta4 Ta5 96.63(4) . 3_666 ?
Cl5A Ta4 Ta5 53.88(4) 3_666 3_666 ?
Cl4 Ta4 Ta5 134.11(4) . 3_666 ?
Cl45 Ta4 Ta6 94.76(4) . 3_666 ?
Cl6A Ta4 Ta6 53.91(4) 3_666 3_666 ?
Cl46 Ta4 Ta6 143.76(4) . 3_666 ?
Cl5A Ta4 Ta6 96.96(4) 3_666 3_666 ?
Cl4 Ta4 Ta6 135.90(4) . 3_666 ?
Ta5 Ta4 Ta6 59.841(17) 3_666 3_666 ?
Cl45 Ta4 Ta5 53.78(4) . . ?
Cl6A Ta4 Ta5 96.10(3) 3_666 . ?
Cl46 Ta4 Ta5 95.80(4) . . ?
Cl5A Ta4 Ta5 143.68(4) 3_666 . ?
Cl4 Ta4 Ta5 136.05(4) . . ?
Ta5 Ta4 Ta5 89.828(15) 3_666 . ?
Ta6 Ta4 Ta5 60.024(12) 3_666 . ?
Cl45 Ta4 Ta6 97.45(4) . . ?
Cl6A Ta4 Ta6 143.81(4) 3_666 . ?
Cl46 Ta4 Ta6 53.86(4) . . ?
Cl5A Ta4 Ta6 95.48(4) 3_666 . ?
Cl4 Ta4 Ta6 134.18(4) . . ?
Ta5 Ta4 Ta6 60.03(2) 3_666 . ?
Ta6 Ta4 Ta6 89.90(3) 3_666 . ?
Ta5 Ta4 Ta6 59.797(12) . . ?
Cl45 Ta5 Cl5A 161.80(5) . . yes
Cl45 Ta5 Cl56 90.24(6) . . yes
Cl5A Ta5 Cl56 90.22(5) . . yes
Cl45 Ta5 Cl5C 86.61(6) . . yes
Cl5A Ta5 Cl5C 87.38(5) . . yes
Cl56 Ta5 Cl5C 162.11(5) . . yes
Cl45 Ta5 Cl5 81.75(5) . . yes
Cl5A Ta5 Cl5 80.50(5) . . yes
Cl56 Ta5 Cl5 78.78(5) . . yes
Cl5C Ta5 Cl5 83.34(5) . . yes
Cl45 Ta5 Ta6 97.76(4) . . ?
Cl5A Ta5 Ta6 97.19(4) . . ?
Cl56 Ta5 Ta6 53.88(4) . . ?
Cl5C Ta5 Ta6 144.01(4) . . ?
Cl5 Ta5 Ta6 132.65(4) . . ?
Cl45 Ta5 Ta4 143.95(4) . 3_666 ?
Cl5A Ta5 Ta4 53.91(4) . 3_666 ?
Cl56 Ta5 Ta4 96.64(4) . 3_666 ?
Cl5C Ta5 Ta4 96.24(4) . 3_666 ?
Cl5 Ta5 Ta4 134.30(4) . 3_666 ?
Ta6 Ta5 Ta4 60.115(17) . 3_666 ?
Cl45 Ta5 Ta4 53.86(3) . . ?
Cl5A Ta5 Ta4 144.06(4) . . ?
Cl56 Ta5 Ta4 96.05(4) . . ?
Cl5C Ta5 Ta4 96.28(3) . . ?
Cl5 Ta5 Ta4 135.44(4) . . ?
Ta6 Ta5 Ta4 60.131(14) . . ?
Ta4 Ta5 Ta4 90.172(15) 3_666 . ?
Cl45 Ta5 Ta6 94.79(4) . 3_666 ?
Cl5A Ta5 Ta6 95.52(4) . 3_666 ?
Cl56 Ta5 Ta6 143.95(4) . 3_666 ?
Cl5C Ta5 Ta6 53.93(4) . 3_666 ?
Cl5 Ta5 Ta6 137.27(4) . 3_666 ?
Ta6 Ta5 Ta6 90.08(3) . 3_666 ?
Ta4 Ta5 Ta6 60.051(15) 3_666 3_666 ?
Ta4 Ta5 Ta6 59.988(15) . 3_666 ?
Cl56 Ta6 Cl46 87.77(5) . . yes
Cl56 Ta6 Cl6A 89.40(5) . . yes
Cl46 Ta6 Cl6A 162.24(5) . . yes
Cl56 Ta6 Cl5C 161.85(5) . 3_666 yes
Cl46 Ta6 Cl5C 88.93(5) . 3_666 yes
Cl6A Ta6 Cl5C 88.32(5) . 3_666 yes
Cl56 Ta6 Cl6 80.02(5) . . yes
Cl46 Ta6 Cl6 80.90(6) . . yes
Cl6A Ta6 Cl6 81.34(5) . . yes
Cl5C Ta6 Cl6 81.84(5) 3_666 . yes
Cl56 Ta6 Ta5 54.18(4) . . ?
Cl46 Ta6 Ta5 95.98(4) . . ?
Cl6A Ta6 Ta5 96.54(4) . . ?
Cl5C Ta6 Ta5 143.96(4) 3_666 . ?
Cl6 Ta6 Ta5 134.20(4) . . ?
Cl56 Ta6 Ta4 96.81(4) . 3_666 ?
Cl46 Ta6 Ta4 143.92(4) . 3_666 ?
Cl6A Ta6 Ta4 53.84(4) . 3_666 ?
Cl5C Ta6 Ta4 96.35(4) 3_666 3_666 ?
Cl6 Ta6 Ta4 135.16(4) . 3_666 ?
Ta5 Ta6 Ta4 60.04(2) . 3_666 ?
Cl56 Ta6 Ta5 144.11(4) . 3_666 ?
Cl46 Ta6 Ta5 96.52(4) . 3_666 ?
Cl6A Ta6 Ta5 96.03(4) . 3_666 ?
Cl5C Ta6 Ta5 54.04(4) 3_666 3_666 ?
Cl6 Ta6 Ta5 135.87(4) . 3_666 ?
Ta5 Ta6 Ta5 89.92(3) . 3_666 ?
Ta4 Ta6 Ta5 59.988(18) 3_666 3_666 ?
Cl56 Ta6 Ta4 96.22(4) . . ?
Cl46 Ta6 Ta4 53.83(4) . . ?
Cl6A Ta6 Ta4 143.93(4) . . ?
Cl5C Ta6 Ta4 96.21(4) 3_666 . ?
Cl6 Ta6 Ta4 134.73(4) . . ?
Ta5 Ta6 Ta4 60.072(16) . . ?
Ta4 Ta6 Ta4 90.10(3) 3_666 . ?
Ta5 Ta6 Ta4 59.92(2) 3_666 . ?
Ta5 Cl45 Ta4 72.36(4) . . yes
Ta4 Cl46 Ta6 72.31(4) . . yes
Ta6 Cl56 Ta5 71.94(4) . . yes
Ta6 Cl5C Ta5 72.03(4) 3_666 . yes
Ta5 Cl5A Ta4 72.21(4) . 3_666 yes
Ta4 Cl6A Ta6 72.26(4) 3_666 . yes
C8 N1 C16 107.2(5) . . ?
C8 N1 C12 110.1(5) . . ?
C16 N1 C12 111.5(5) . . ?
C8 N1 C1 111.7(5) . . ?
C16 N1 C1 109.0(5) . . ?
C12 N1 C1 107.4(5) . . ?
C2 C1 N1 114.8(5) . . ?
C2 C1 H1A 108.6 . . ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
N1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C7 118.6(7) . . ?
C3 C2 C1 120.7(6) . . ?
C7 C2 C1 120.6(6) . . ?
C2 C3 C4 121.0(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.8(7) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.6(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
N1 C8 C9 114.3(7) . . ?
N1 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 C10 107.8(10) . . ?
C8 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.5 . . ?
C11 C10 C9 109(2) . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10' C9' H9'1 109.6 . . ?
C10' C9' H9'2 109.6 . . ?
H9'1 C9' H9'2 108.1 . . ?
C11' C10' C9' 111(2) . . ?
C11' C10' H10C 109.5 . . ?
C9' C10' H10C 109.5 . . ?
C11' C10' H10D 109.5 . . ?
C9' C10' H10D 109.5 . . ?
H10C C10' H10D 108.1 . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C13 C12 N1 115.1(5) . . ?
C13 C12 H12A 108.5 . . ?
N1 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
N1 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C14 111.9(6) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 113.3(7) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 115.4(6) . . ?
N1 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
N1 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C16 112.0(8) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 112.2(14) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18' C17' H17C 109.2 . . ?
C18' C17' H17D 109.2 . . ?
H17C C17' H17D 107.9 . . ?
C19' C18' C17' 112.3(14) . . ?
C19' C18' H18C 109.1 . . ?
C17' C18' H18C 109.1 . . ?
C19' C18' H18D 109.1 . . ?
C17' C18' H18D 109.1 . . ?
H18C C18' H18D 107.9 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C36 N2 C32 111.8(6) . . ?
C36 N2 C28 112.3(5) . . ?
C32 N2 C28 105.0(5) . . ?
C36 N2 C21 109.2(5) . . ?
C32 N2 C21 108.9(5) . . ?
C28 N2 C21 109.4(6) . . ?
C22 C21 N2 118.2(6) . . ?
C22 C21 H21A 107.8 . . ?
N2 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
N2 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C23 C22 C27 116.8(8) . . ?
C23 C22 C21 120.8(8) . . ?
C27 C22 C21 122.4(7) . . ?
C24 C23 C22 120.5(8) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.7(8) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.1(9) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 121.4(8) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 120.4(7) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C29 C28 N2 118.0(6) . . ?
C29 C28 H28A 107.8 . . ?
N2 C28 H28A 107.8 . . ?
C29 C28 H28B 107.8 . . ?
N2 C28 H28B 107.8 . . ?
H28A C28 H28B 107.1 . . ?
C28 C29 C30 108.8(6) . . ?
C28 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C31 C30 C29 113.1(7) . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N2 116.5(6) . . ?
C33 C32 H32A 108.2 . . ?
N2 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
N2 C32 H32B 108.2 . . ?
H32A C32 H32B 107.3 . . ?
C32 C33 C34 109.2(7) . . ?
C32 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C35 C34 C33 113.4(9) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 C37 114.4(6) . . ?
N2 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
N2 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C36 104.6(8) . . ?
C38 C37 H37A 110.8 . . ?
C36 C37 H37A 110.8 . . ?
C38 C37 H37B 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.9 . . ?
C37 C38 C39 106.0(10) . . ?
C37 C38 H38A 110.5 . . ?
C39 C38 H38A 110.5 . . ?
C37 C38 H38B 110.5 . . ?
C39 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39' C38' H38C 110.3 . . ?
C39' C38' H38D 110.3 . . ?
H38C C38' H38D 108.5 . . ?
C38' C39' H39D 109.5 . . ?
C38' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C52 N3 C48 109.0(5) . . ?
C52 N3 C41 107.9(5) . . ?
C48 N3 C41 111.4(4) . . ?
C52 N3 C56 107.9(5) . . ?
C48 N3 C56 112.3(5) . . ?
C41 N3 C56 108.1(5) . . ?
C42 C41 N3 116.3(5) . . ?
C42 C41 H41A 108.2 . . ?
N3 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
N3 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C43 C42 C47 118.8(6) . . ?
C43 C42 C41 121.0(6) . . ?
C47 C42 C41 120.1(6) . . ?
C44 C43 C42 120.3(7) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.5(7) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 120.0(8) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 119.4(7) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C42 120.8(6) . . ?
C46 C47 H47 119.6 . . ?
C42 C47 H47 119.6 . . ?
N3 C48 C49 117.1(5) . . ?
N3 C48 H48A 108.0 . . ?
C49 C48 H48A 108.0 . . ?
N3 C48 H48B 108.0 . . ?
C49 C48 H48B 108.0 . . ?
H48A C48 H48B 107.3 . . ?
C50 C49 C48 109.7(6) . . ?
C50 C49 H49A 109.7 . . ?
C48 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C51 C50 C49 113.4(7) . . ?
C51 C50 H50A 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N3 C52 C53 116.1(5) . . ?
N3 C52 H52A 108.3 . . ?
C53 C52 H52A 108.3 . . ?
N3 C52 H52B 108.3 . . ?
C53 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C54 C53 C52 110.0(5) . . ?
C54 C53 H53A 109.7 . . ?
C52 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C52 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C53 C54 C55 113.2(6) . . ?
C53 C54 H54A 108.9 . . ?
C55 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
C55 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N3 116.1(5) . . ?
C57 C56 H56A 108.3 . . ?
N3 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
N3 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C56 C57 C58 107.9(5) . . ?
C56 C57 H57A 110.1 . . ?
C58 C57 H57A 110.1 . . ?
C56 C57 H57B 110.1 . . ?
C58 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C59 C58 C57 114.0(6) . . ?
C59 C58 H58A 108.8 . . ?
C57 C58 H58A 108.8 . . ?
C59 C58 H58B 108.8 . . ?
C57 C58 H58B 108.8 . . ?
H58A C58 H58B 107.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C68 N4 C76 112.1(5) . . ?
C68 N4 C72 110.8(5) . . ?
C76 N4 C72 106.0(5) . . ?
C68 N4 C61 110.8(5) . . ?
C76 N4 C61 111.1(5) . . ?
C72 N4 C61 105.7(5) . . ?
C62 C61 N4 115.0(5) . . ?
C62 C61 H61A 108.5 . . ?
N4 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
N4 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C67 C62 C63 119.7(7) . . ?
C67 C62 C61 121.4(6) . . ?
C63 C62 C61 118.8(7) . . ?
C64 C63 C62 119.3(8) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C65 C64 C63 120.4(7) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 120.6(8) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C65 C66 C67 119.2(8) . . ?
C65 C66 H66 120.4 . . ?
C67 C66 H66 120.4 . . ?
C62 C67 C66 120.7(7) . . ?
C62 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
N4 C68 C69 114.6(5) . . ?
N4 C68 H68A 108.6 . . ?
C69 C68 H68A 108.6 . . ?
N4 C68 H68B 108.6 . . ?
C69 C68 H68B 108.6 . . ?
H68A C68 H68B 107.6 . . ?
C68 C69 C70 110.4(5) . . ?
C68 C69 H69A 109.6 . . ?
C70 C69 H69A 109.6 . . ?
C68 C69 H69B 109.6 . . ?
C70 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
C71 C70 C69 111.9(6) . . ?
C71 C70 H70A 109.2 . . ?
C69 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
C69 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 N4 115.9(5) . . ?
C73 C72 H72A 108.3 . . ?
N4 C72 H72A 108.3 . . ?
C73 C72 H72B 108.3 . . ?
N4 C72 H72B 108.3 . . ?
H72A C72 H72B 107.4 . . ?
C74 C73 C72 109.8(5) . . ?
C74 C73 H73A 109.7 . . ?
C72 C73 H73A 109.7 . . ?
C74 C73 H73B 109.7 . . ?
C72 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C73 C74 C75 111.7(6) . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74B 109.3 . . ?
C75 C74 H74B 109.3 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N4 C76 C77 117.9(5) . . ?
N4 C76 H76A 107.8 . . ?
C77 C76 H76A 107.8 . . ?
N4 C76 H76B 107.8 . . ?
C77 C76 H76B 107.8 . . ?
H76A C76 H76B 107.2 . . ?
C78 C77 C76 108.8(6) . . ?
C78 C77 H77A 109.9 . . ?
C76 C77 H77A 109.9 . . ?
C78 C77 H77B 109.9 . . ?
C76 C77 H77B 109.9 . . ?
H77A C77 H77B 108.3 . . ?
C79 C78 C77 113.4(6) . . ?
C79 C78 H78A 108.9 . . ?
C77 C78 H78A 108.9 . . ?
C79 C78 H78B 108.9 . . ?
C77 C78 H78B 108.9 . . ?
H78A C78 H78B 107.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C98 C97 Cl97 116.6(9) . . ?
C98 C97 H95A 108.2 . . ?
Cl97 C97 H95A 108.2 . . ?
C98 C97 H95B 108.2 . . ?
Cl97 C97 H95B 108.2 . . ?
H95A C97 H95B 107.3 . . ?
C97 C98 Cl98 115.6(8) . . ?
C97 C98 H96A 108.4 . . ?
Cl98 C98 H96A 108.4 . . ?
C97 C98 H96B 108.4 . . ?
Cl98 C98 H96B 108.4 . . ?
H96A C98 H96B 107.4 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C81 C86 C85 120.0 . . ?
C81 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C81 C82 120.0 . . ?
C86 C81 C87 120.0 . . ?
C82 C81 C87 120.0 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Cl88 C88 Cl87 99.3(11) . . ?
Cl88 C88 H88A 111.9 . . ?
Cl87 C88 H88A 111.9 . . ?
Cl88 C88 H88B 111.9 . . ?
Cl87 C88 H88B 111.9 . . ?
H88A C88 H88B 109.6 . . ?
C92 C91 Cl91 113.8(9) . . ?
C92 C91 H91A 108.8 . . ?
Cl91 C91 H91A 108.8 . . ?
C92 C91 H91B 108.8 . . ?
Cl91 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C91 C92 Cl92 115.6(12) . . ?
C91 C92 H92A 108.4 . . ?
Cl92 C92 H92A 108.4 . . ?
C91 C92 H92B 108.4 . . ?
Cl92 C92 H92B 108.4 . . ?
H92A C92 H92B 107.4 . . ?
C90 C89 Cl89 114.0(11) . . ?
C90 C89 H89A 108.7 . . ?
Cl89 C89 H89A 108.7 . . ?
C90 C89 H89B 108.7 . . ?
Cl89 C89 H89B 108.7 . . ?
H89A C89 H89B 107.6 . . ?
C89 C90 Cl90 116.6(14) . . ?
C89 C90 H90A 108.1 . . ?
Cl90 C90 H90A 108.2 . . ?
C89 C90 H90B 108.1 . . ?
Cl90 C90 H90B 108.1 . . ?
H90A C90 H90B 107.3 . . ?
C94 C93 Cl93 116(3) . . ?
C94 C93 H93A 108.4 . . ?
Cl93 C93 H93A 108.4 . . ?
C94 C93 H93B 108.4 . . ?
Cl93 C93 H93B 108.3 . . ?
H93A C93 H93B 107.4 . . ?
C93 C94 Cl94 115(3) . . ?
C93 C94 H94A 108.5 . . ?
Cl94 C94 H94A 108.5 . . ?
C93 C94 H94B 108.6 . . ?
Cl94 C94 H94B 108.6 . . ?
H94A C94 H94B 107.5 . . ?
C96 C95 Cl95 118.6(13) . . ?
C96 C95 H95A 107.7 . . ?
Cl95 C95 H95A 107.7 . . ?
C96 C95 H95B 107.7 . . ?
Cl95 C95 H95B 107.7 . . ?
H95A C95 H95B 107.1 . . ?
C95 C96 Cl96 119.0(9) . . ?
C95 C96 H96A 107.6 . . ?
Cl96 C96 H96A 107.6 . . ?
C95 C96 H96B 107.6 . . ?
Cl96 C96 H96B 107.6 . . ?
H96A C96 H96B 107.0 . . ?
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 Cl1B 2.4515(14) . yes
Ta1 Cl13 2.4572(16) . yes
Ta1 Cl12 2.4627(14) . yes
Ta1 Cl1C 2.4631(17) . yes
Ta1 Cl1 2.5539(15) . yes
Ta1 Ta2 2.8929(6) . yes
Ta1 Ta3 2.8946(8) . yes
Ta1 Ta3 2.9031(6) 3_566 yes
Ta1 Ta2 2.9085(7) 3_566 yes
Ta2 Cl1B 2.4505(14) 3_566 yes
Ta2 Cl23 2.4606(17) . yes
Ta2 Cl2C 2.4696(17) . yes
Ta2 Cl12 2.4697(15) . yes
Ta2 Cl2 2.5695(15) . yes
Ta2 Ta3 2.8960(7) . yes
Ta2 Ta3 2.9078(6) 3_566 yes
Ta2 Ta1 2.9085(7) 3_566 ?
Ta3 Cl23 2.4541(14) . yes
Ta3 Cl13 2.4638(15) . yes
Ta3 Cl1C 2.4675(15) 3_566 yes
Ta3 Cl2C 2.4694(14) 3_566 yes
Ta3 Cl3 2.5656(18) . yes
Ta3 Ta1 2.9031(6) 3_566 ?
Ta3 Ta2 2.9078(6) 3_566 ?
Cl1B Ta2 2.4505(14) 3_566 ?
Cl1C Ta3 2.4675(15) 3_566 ?
Cl2C Ta3 2.4694(14) 3_566 ?
Ta4 Cl45 2.4576(15) . yes
Ta4 Cl6A 2.4583(17) 3_666 yes
Ta4 Cl46 2.4588(18) . yes
Ta4 Cl5A 2.4595(14) 3_666 yes
Ta4 Cl4 2.5669(16) . yes
Ta4 Ta5 2.8980(7) 3_666 yes
Ta4 Ta6 2.9001(7) 3_666 yes
Ta4 Ta5 2.9001(6) . yes
Ta4 Ta6 2.9018(7) . yes
Ta5 Cl45 2.4549(16) . yes
Ta5 Cl5A 2.4586(15) . yes
Ta5 Cl56 2.4668(18) . yes
Ta5 Cl5C 2.4687(17) . yes
Ta5 Cl5 2.5716(15) . yes
Ta5 Ta6 2.8921(7) . yes
Ta5 Ta4 2.8980(7) 3_666 ?
Ta5 Ta6 2.9011(7) 3_666 yes
Ta6 Cl56 2.4572(15) . yes
Ta6 Cl46 2.4599(16) . yes
Ta6 Cl6A 2.4604(16) . yes
Ta6 Cl5C 2.4654(14) 3_666 yes
Ta6 Cl6 2.5723(18) . yes
Ta6 Ta4 2.9001(8) 3_666 ?
Ta6 Ta5 2.9011(7) 3_666 ?
Cl5C Ta6 2.4654(14) 3_666 ?
Cl5A Ta4 2.4596(14) 3_666 ?
Cl6A Ta4 2.4583(17) 3_666 ?
N1 C8 1.515(8) . ?
N1 C16 1.520(7) . ?
N1 C12 1.523(8) . ?
N1 C1 1.531(8) . ?
C1 C2 1.502(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.380(9) . ?
C2 C7 1.389(9) . ?
C3 C4 1.390(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.529(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.566(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.493(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9' C10' 1.56(2) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10' C11' 1.489(15) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12 C13 1.505(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.531(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.487(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.524(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.497(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.36(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17' C18' 1.503(12) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' C19' 1.34(2) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
N2 C36 1.509(9) . ?
N2 C32 1.511(9) . ?
N2 C28 1.531(9) . ?
N2 C21 1.545(9) . ?
C21 C22 1.477(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.401(10) . ?
C22 C27 1.429(11) . ?
C23 C24 1.367(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.341(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.360(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.520(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.524(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.501(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.501(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.537(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.488(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.531(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.521(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.541(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38' C39' 1.536(18) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
N3 C52 1.518(8) . ?
N3 C48 1.519(7) . ?
N3 C41 1.523(7) . ?
N3 C56 1.531(7) . ?
C41 C42 1.504(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.385(9) . ?
C42 C47 1.386(8) . ?
C43 C44 1.369(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(10) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.519(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.519(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.516(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.522(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.493(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.524(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.505(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.523(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.509(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
N4 C68 1.505(8) . ?
N4 C76 1.518(7) . ?
N4 C72 1.528(7) . ?
N4 C61 1.536(7) . ?
C61 C62 1.508(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.376(10) . ?
C62 C63 1.387(9) . ?
C63 C64 1.387(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.366(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.375(12) . ?
C65 H65 0.9500 . ?
C66 C67 1.384(9) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.508(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.520(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.518(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.516(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.510(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.522(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.537(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.521(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.514(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C97 C98 1.385(13) . ?
C97 Cl97 1.782(11) . ?
C97 H95A 0.9900 . ?
C97 H95B 0.9900 . ?
C98 Cl98 1.742(10) . ?
C98 H96A 0.9900 . ?
C98 H96B 0.9900 . ?
C82 C83 1.3896 . ?
C82 C81 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3903 . ?
C83 H83 0.9500 . ?
C84 C85 1.3902 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 C81 1.3897 . ?
C86 H86 0.9500 . ?
C81 C87 1.5001 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 Cl88 1.820(10) . ?
C88 Cl87 1.846(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C91 C92 1.380(19) . ?
C91 Cl91 1.749(12) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 Cl92 1.814(13) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C89 C90 1.38(2) . ?
C89 Cl89 1.740(14) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 Cl90 1.810(14) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C93 C94 1.38(3) . ?
C93 Cl93 1.77(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 Cl94 1.79(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.372(17) . ?
C95 Cl95 1.761(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 Cl96 1.793(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1B Ta1 Ta2 Cl1B -4.58(12) . . . 3_566 ?
Cl13 Ta1 Ta2 Cl1B -98.94(7) . . . 3_566 ?
Cl12 Ta1 Ta2 Cl1B 177.64(7) . . . 3_566 ?
Cl1C Ta1 Ta2 Cl1B 93.78(7) . . . 3_566 ?
Cl1 Ta1 Ta2 Cl1B 177.38(8) . . . 3_566 ?
Ta3 Ta1 Ta2 Cl1B -57.13(6) . . . 3_566 ?
Ta3 Ta1 Ta2 Cl1B 52.19(6) 3_566 . . 3_566 ?
Ta2 Ta1 Ta2 Cl1B -2.28(6) 3_566 . . 3_566 ?
Cl1B Ta1 Ta2 Cl23 93.03(7) . . . . ?
Cl13 Ta1 Ta2 Cl23 -1.33(5) . . . . ?
Cl12 Ta1 Ta2 Cl23 -84.76(6) . . . . ?
Cl1C Ta1 Ta2 Cl23 -168.61(5) . . . . ?
Cl1 Ta1 Ta2 Cl23 -85.02(7) . . . . ?
Ta3 Ta1 Ta2 Cl23 40.48(4) . . . . ?
Ta3 Ta1 Ta2 Cl23 149.79(4) 3_566 . . . ?
Ta2 Ta1 Ta2 Cl23 95.32(4) 3_566 . . . ?
Cl1B Ta1 Ta2 Cl2C -97.59(7) . . . . ?
Cl13 Ta1 Ta2 Cl2C 168.05(5) . . . . ?
Cl12 Ta1 Ta2 Cl2C 84.62(6) . . . . ?
Cl1C Ta1 Ta2 Cl2C 0.77(5) . . . . ?
Cl1 Ta1 Ta2 Cl2C 84.36(6) . . . . ?
Ta3 Ta1 Ta2 Cl2C -150.14(4) . . . . ?
Ta3 Ta1 Ta2 Cl2C -40.83(4) 3_566 . . . ?
Ta2 Ta1 Ta2 Cl2C -95.30(4) 3_566 . . . ?
Cl1B Ta1 Ta2 Cl12 177.79(8) . . . . ?
Cl13 Ta1 Ta2 Cl12 83.42(6) . . . . ?
Cl1C Ta1 Ta2 Cl12 -83.86(6) . . . . ?
Cl1 Ta1 Ta2 Cl12 -0.26(7) . . . . ?
Ta3 Ta1 Ta2 Cl12 125.23(5) . . . . ?
Ta3 Ta1 Ta2 Cl12 -125.45(5) 3_566 . . . ?
Ta2 Ta1 Ta2 Cl12 -179.92(5) 3_566 . . . ?
Cl1B Ta1 Ta2 Cl2 175.71(8) . . . . ?
Cl13 Ta1 Ta2 Cl2 81.34(7) . . . . ?
Cl12 Ta1 Ta2 Cl2 -2.08(7) . . . . ?
Cl1C Ta1 Ta2 Cl2 -85.94(7) . . . . ?
Cl1 Ta1 Ta2 Cl2 -2.34(8) . . . . ?
Ta3 Ta1 Ta2 Cl2 123.15(6) . . . . ?
Ta3 Ta1 Ta2 Cl2 -127.53(6) 3_566 . . . ?
Ta2 Ta1 Ta2 Cl2 178.00(6) 3_566 . . . ?
Cl1B Ta1 Ta2 Ta3 52.55(6) . . . . ?
Cl13 Ta1 Ta2 Ta3 -41.81(4) . . . . ?
Cl12 Ta1 Ta2 Ta3 -125.23(5) . . . . ?
Cl1C Ta1 Ta2 Ta3 150.91(4) . . . . ?
Cl1 Ta1 Ta2 Ta3 -125.49(5) . . . . ?
Ta3 Ta1 Ta2 Ta3 109.32(3) 3_566 . . . ?
Ta2 Ta1 Ta2 Ta3 54.846(17) 3_566 . . . ?
Cl1B Ta1 Ta2 Ta3 -56.76(6) . . . 3_566 ?
Cl13 Ta1 Ta2 Ta3 -151.13(4) . . . 3_566 ?
Cl12 Ta1 Ta2 Ta3 125.45(5) . . . 3_566 ?
Cl1C Ta1 Ta2 Ta3 41.59(4) . . . 3_566 ?
Cl1 Ta1 Ta2 Ta3 125.19(6) . . . 3_566 ?
Ta3 Ta1 Ta2 Ta3 -109.32(3) . . . 3_566 ?
Ta2 Ta1 Ta2 Ta3 -54.47(2) 3_566 . . 3_566 ?
Cl1B Ta1 Ta2 Ta1 -2.29(6) . . . 3_566 ?
Cl13 Ta1 Ta2 Ta1 -96.66(4) . . . 3_566 ?
Cl12 Ta1 Ta2 Ta1 179.92(5) . . . 3_566 ?
Cl1C Ta1 Ta2 Ta1 96.06(4) . . . 3_566 ?
Cl1 Ta1 Ta2 Ta1 179.66(5) . . . 3_566 ?
Ta3 Ta1 Ta2 Ta1 -54.846(17) . . . 3_566 ?
Ta3 Ta1 Ta2 Ta1 54.47(2) 3_566 . . 3_566 ?
Ta2 Ta1 Ta2 Ta1 0.0 3_566 . . 3_566 ?
Cl1B Ta1 Ta3 Cl23 167.56(5) . . . . ?
Cl13 Ta1 Ta3 Cl23 84.47(6) . . . . ?
Cl12 Ta1 Ta3 Cl23 1.20(5) . . . . ?
Cl1C Ta1 Ta3 Cl23 -95.96(7) . . . . ?
Cl1 Ta1 Ta3 Cl23 86.01(6) . . . . ?
Ta2 Ta1 Ta3 Cl23 -40.62(4) . . . . ?
Ta3 Ta1 Ta3 Cl23 -95.61(4) 3_566 . . . ?
Ta2 Ta1 Ta3 Cl23 -150.10(4) 3_566 . . . ?
Cl1B Ta1 Ta3 Cl13 83.08(5) . . . . ?
Cl12 Ta1 Ta3 Cl13 -83.27(5) . . . . ?
Cl1C Ta1 Ta3 Cl13 179.56(7) . . . . ?
Cl1 Ta1 Ta3 Cl13 1.54(6) . . . . ?
Ta2 Ta1 Ta3 Cl13 -125.09(4) . . . . ?
Ta3 Ta1 Ta3 Cl13 179.91(4) 3_566 . . . ?
Ta2 Ta1 Ta3 Cl13 125.43(4) 3_566 . . . ?
Cl1B Ta1 Ta3 Cl1C -97.17(7) . . . 3_566 ?
Cl13 Ta1 Ta3 Cl1C 179.74(7) . . . 3_566 ?
Cl12 Ta1 Ta3 Cl1C 96.47(7) . . . 3_566 ?
Cl1C Ta1 Ta3 Cl1C -0.69(12) . . . 3_566 ?
Cl1 Ta1 Ta3 Cl1C -178.72(8) . . . 3_566 ?
Ta2 Ta1 Ta3 Cl1C 54.65(6) . . . 3_566 ?
Ta3 Ta1 Ta3 Cl1C -0.35(6) 3_566 . . 3_566 ?
Ta2 Ta1 Ta3 Cl1C -54.83(6) 3_566 . . 3_566 ?
Cl1B Ta1 Ta3 Cl2C 0.06(5) . . . 3_566 ?
Cl13 Ta1 Ta3 Cl2C -83.02(5) . . . 3_566 ?
Cl12 Ta1 Ta3 Cl2C -166.29(5) . . . 3_566 ?
Cl1C Ta1 Ta3 Cl2C 96.54(7) . . . 3_566 ?
Cl1 Ta1 Ta3 Cl2C -81.48(6) . . . 3_566 ?
Ta2 Ta1 Ta3 Cl2C 151.89(4) . . . 3_566 ?
Ta3 Ta1 Ta3 Cl2C 96.89(4) 3_566 . . 3_566 ?
Ta2 Ta1 Ta3 Cl2C 42.41(3) 3_566 . . 3_566 ?
Cl1B Ta1 Ta3 Cl3 83.74(6) . . . . ?
Cl13 Ta1 Ta3 Cl3 0.65(7) . . . . ?
Cl12 Ta1 Ta3 Cl3 -82.62(7) . . . . ?
Cl1C Ta1 Ta3 Cl3 -179.78(8) . . . . ?
Cl1 Ta1 Ta3 Cl3 2.19(7) . . . . ?
Ta2 Ta1 Ta3 Cl3 -124.44(6) . . . . ?
Ta3 Ta1 Ta3 Cl3 -179.43(6) 3_566 . . . ?
Ta2 Ta1 Ta3 Cl3 126.08(6) 3_566 . . . ?
Cl1B Ta1 Ta3 Ta2 -151.82(3) . . . . ?
Cl13 Ta1 Ta3 Ta2 125.09(4) . . . . ?
Cl12 Ta1 Ta3 Ta2 41.82(3) . . . . ?
Cl1C Ta1 Ta3 Ta2 -55.34(6) . . . . ?
Cl1 Ta1 Ta3 Ta2 126.63(5) . . . . ?
Ta3 Ta1 Ta3 Ta2 -54.995(12) 3_566 . . . ?
Ta2 Ta1 Ta3 Ta2 -109.482(14) 3_566 . . . ?
Cl1B Ta1 Ta3 Ta1 -96.83(4) . . . 3_566 ?
Cl13 Ta1 Ta3 Ta1 -179.91(4) . . . 3_566 ?
Cl12 Ta1 Ta3 Ta1 96.82(4) . . . 3_566 ?
Cl1C Ta1 Ta3 Ta1 -0.35(6) . . . 3_566 ?
Cl1 Ta1 Ta3 Ta1 -178.38(5) . . . 3_566 ?
Ta2 Ta1 Ta3 Ta1 54.995(12) . . . 3_566 ?
Ta3 Ta1 Ta3 Ta1 0.0 3_566 . . 3_566 ?
Ta2 Ta1 Ta3 Ta1 -54.487(15) 3_566 . . 3_566 ?
Cl1B Ta1 Ta3 Ta2 -42.34(3) . . . 3_566 ?
Cl13 Ta1 Ta3 Ta2 -125.43(4) . . . 3_566 ?
Cl12 Ta1 Ta3 Ta2 151.30(3) . . . 3_566 ?
Cl1C Ta1 Ta3 Ta2 54.14(6) . . . 3_566 ?
Cl1 Ta1 Ta3 Ta2 -123.89(5) . . . 3_566 ?
Ta2 Ta1 Ta3 Ta2 109.482(14) . . . 3_566 ?
Ta3 Ta1 Ta3 Ta2 54.487(15) 3_566 . . 3_566 ?
Cl1B Ta2 Ta3 Cl23 -83.20(6) 3_566 . . . ?
Cl2C Ta2 Ta3 Cl23 -176.12(7) . . . . ?
Cl12 Ta2 Ta3 Cl23 85.39(6) . . . . ?
Cl2 Ta2 Ta3 Cl23 2.30(7) . . . . ?
Ta1 Ta2 Ta3 Cl23 127.05(5) . . . . ?
Ta3 Ta2 Ta3 Cl23 -178.09(4) 3_566 . . . ?
Ta1 Ta2 Ta3 Cl23 -123.67(5) 3_566 . . . ?
Cl1B Ta2 Ta3 Cl13 -168.59(5) 3_566 . . . ?
Cl23 Ta2 Ta3 Cl13 -85.40(6) . . . . ?
Cl2C Ta2 Ta3 Cl13 98.49(7) . . . . ?
Cl12 Ta2 Ta3 Cl13 -0.01(5) . . . . ?
Cl2 Ta2 Ta3 Cl13 -83.09(6) . . . . ?
Ta1 Ta2 Ta3 Cl13 41.65(3) . . . . ?
Ta3 Ta2 Ta3 Cl13 96.51(4) 3_566 . . . ?
Ta1 Ta2 Ta3 Cl13 150.93(3) 3_566 . . . ?
Cl1B Ta2 Ta3 Cl1C -1.27(5) 3_566 . . 3_566 ?
Cl23 Ta2 Ta3 Cl1C 81.93(6) . . . 3_566 ?
Cl2C Ta2 Ta3 Cl1C -94.19(7) . . . 3_566 ?
Cl12 Ta2 Ta3 Cl1C 167.32(5) . . . 3_566 ?
Cl2 Ta2 Ta3 Cl1C 84.23(6) . . . 3_566 ?
Ta1 Ta2 Ta3 Cl1C -151.02(4) . . . 3_566 ?
Ta3 Ta2 Ta3 Cl1C -96.16(4) 3_566 . . 3_566 ?
Ta1 Ta2 Ta3 Cl1C -41.74(4) 3_566 . . 3_566 ?
Cl1B Ta2 Ta3 Cl2C 96.87(7) 3_566 . . 3_566 ?
Cl23 Ta2 Ta3 Cl2C -179.93(7) . . . 3_566 ?
Cl2C Ta2 Ta3 Cl2C 3.95(12) . . . 3_566 ?
Cl12 Ta2 Ta3 Cl2C -94.54(7) . . . 3_566 ?
Cl2 Ta2 Ta3 Cl2C -177.63(8) . . . 3_566 ?
Ta1 Ta2 Ta3 Cl2C -52.89(6) . . . 3_566 ?
Ta3 Ta2 Ta3 Cl2C 1.98(6) 3_566 . . 3_566 ?
Ta1 Ta2 Ta3 Cl2C 56.40(6) 3_566 . . 3_566 ?
Cl1B Ta2 Ta3 Cl3 -86.23(6) 3_566 . . . ?
Cl23 Ta2 Ta3 Cl3 -3.04(7) . . . . ?
Cl2C Ta2 Ta3 Cl3 -179.15(8) . . . . ?
Cl12 Ta2 Ta3 Cl3 82.35(6) . . . . ?
Cl2 Ta2 Ta3 Cl3 -0.73(7) . . . . ?
Ta1 Ta2 Ta3 Cl3 124.01(5) . . . . ?
Ta3 Ta2 Ta3 Cl3 178.88(5) 3_566 . . . ?
Ta1 Ta2 Ta3 Cl3 -126.71(5) 3_566 . . . ?
Cl1B Ta2 Ta3 Ta1 149.76(3) 3_566 . . . ?
Cl23 Ta2 Ta3 Ta1 -127.05(5) . . . . ?
Cl2C Ta2 Ta3 Ta1 56.84(6) . . . . ?
Cl12 Ta2 Ta3 Ta1 -41.66(4) . . . . ?
Cl2 Ta2 Ta3 Ta1 -124.74(5) . . . . ?
Ta3 Ta2 Ta3 Ta1 54.865(18) 3_566 . . . ?
Ta1 Ta2 Ta3 Ta1 109.284(17) 3_566 . . . ?
Cl1B Ta2 Ta3 Ta1 40.47(3) 3_566 . . 3_566 ?
Cl23 Ta2 Ta3 Ta1 123.67(5) . . . 3_566 ?
Cl2C Ta2 Ta3 Ta1 -52.45(6) . . . 3_566 ?
Cl12 Ta2 Ta3 Ta1 -150.94(4) . . . 3_566 ?
Cl2 Ta2 Ta3 Ta1 125.97(5) . . . 3_566 ?
Ta1 Ta2 Ta3 Ta1 -109.284(17) . . . 3_566 ?
Ta3 Ta2 Ta3 Ta1 -54.419(13) 3_566 . . 3_566 ?
Cl1B Ta2 Ta3 Ta2 94.89(4) 3_566 . . 3_566 ?
Cl23 Ta2 Ta3 Ta2 178.09(4) . . . 3_566 ?
Cl2C Ta2 Ta3 Ta2 1.97(6) . . . 3_566 ?
Cl12 Ta2 Ta3 Ta2 -96.52(4) . . . 3_566 ?
Cl2 Ta2 Ta3 Ta2 -179.61(5) . . . 3_566 ?
Ta1 Ta2 Ta3 Ta2 -54.865(18) . . . 3_566 ?
Ta3 Ta2 Ta3 Ta2 0.0 3_566 . . 3_566 ?
Ta1 Ta2 Ta3 Ta2 54.419(13) 3_566 . . 3_566 ?
Cl1B Ta1 Cl12 Ta2 -175.74(15) . . . . ?
Cl13 Ta1 Cl12 Ta2 -98.99(5) . . . . ?
Cl1C Ta1 Cl12 Ta2 98.94(4) . . . . ?
Cl1 Ta1 Cl12 Ta2 179.82(5) . . . . ?
Ta3 Ta1 Cl12 Ta2 -45.43(3) . . . . ?
Ta3 Ta1 Cl12 Ta2 45.40(4) 3_566 . . . ?
Ta2 Ta1 Cl12 Ta2 0.13(8) 3_566 . . . ?
Cl1B Ta2 Cl12 Ta1 -175.33(15) 3_566 . . . ?
Cl23 Ta2 Cl12 Ta1 98.92(4) . . . . ?
Cl2C Ta2 Cl12 Ta1 -98.92(4) . . . . ?
Cl2 Ta2 Cl12 Ta1 178.50(5) . . . . ?
Ta3 Ta2 Cl12 Ta1 45.38(3) . . . . ?
Ta3 Ta2 Cl12 Ta1 -45.27(3) 3_566 . . . ?
Ta1 Ta2 Cl12 Ta1 -0.13(8) 3_566 . . . ?
Cl1B Ta1 Cl13 Ta3 -98.25(4) . . . . ?
Cl12 Ta1 Cl13 Ta3 99.22(4) . . . . ?
Cl1C Ta1 Cl13 Ta3 -179.18(14) . . . . ?
Cl1 Ta1 Cl13 Ta3 -178.90(4) . . . . ?
Ta2 Ta1 Cl13 Ta3 45.51(3) . . . . ?
Ta3 Ta1 Cl13 Ta3 -0.15(7) 3_566 . . . ?
Ta2 Ta1 Cl13 Ta3 -45.35(3) 3_566 . . . ?
Cl23 Ta3 Cl13 Ta1 -99.17(4) . . . . ?
Cl1C Ta3 Cl13 Ta1 -179.50(14) 3_566 . . . ?
Cl2C Ta3 Cl13 Ta1 98.66(4) 3_566 . . . ?
Cl3 Ta3 Cl13 Ta1 -179.52(5) . . . . ?
Ta2 Ta3 Cl13 Ta1 -45.42(3) . . . . ?
Ta1 Ta3 Cl13 Ta1 0.15(7) 3_566 . . . ?
Ta2 Ta3 Cl13 Ta1 45.35(3) 3_566 . . . ?
Cl13 Ta3 Cl23 Ta2 97.65(4) . . . . ?
Cl1C Ta3 Cl23 Ta2 -99.79(5) 3_566 . . . ?
Cl2C Ta3 Cl23 Ta2 179.87(14) 3_566 . . . ?
Cl3 Ta3 Cl23 Ta2 177.80(5) . . . . ?
Ta1 Ta3 Cl23 Ta2 44.15(3) . . . . ?
Ta1 Ta3 Cl23 Ta2 -46.52(3) 3_566 . . . ?
Ta2 Ta3 Cl23 Ta2 -3.26(8) 3_566 . . . ?
Cl1B Ta2 Cl23 Ta3 99.67(4) 3_566 . . . ?
Cl2C Ta2 Cl23 Ta3 172.50(15) . . . . ?
Cl12 Ta2 Cl23 Ta3 -97.82(4) . . . . ?
Cl2 Ta2 Cl23 Ta3 -178.30(5) . . . . ?
Ta1 Ta2 Cl23 Ta3 -44.17(3) . . . . ?
Ta3 Ta2 Cl23 Ta3 3.23(8) 3_566 . . . ?
Ta1 Ta2 Cl23 Ta3 46.39(3) 3_566 . . . ?
Cl13 Ta1 Cl1B Ta2 100.12(5) . . . 3_566 ?
Cl12 Ta1 Cl1B Ta2 177.01(15) . . . 3_566 ?
Cl1C Ta1 Cl1B Ta2 -97.77(5) . . . 3_566 ?
Cl1 Ta1 Cl1B Ta2 -178.53(5) . . . 3_566 ?
Ta2 Ta1 Cl1B Ta2 2.85(7) . . . 3_566 ?
Ta3 Ta1 Cl1B Ta2 46.54(3) . . . 3_566 ?
Ta3 Ta1 Cl1B Ta2 -44.13(3) 3_566 . . 3_566 ?
Cl1B Ta1 Cl1C Ta3 98.70(4) . . . 3_566 ?
Cl13 Ta1 Cl1C Ta3 179.29(14) . . . 3_566 ?
Cl12 Ta1 Cl1C Ta3 -99.18(4) . . . 3_566 ?
Cl1 Ta1 Cl1C Ta3 179.02(5) . . . 3_566 ?
Ta2 Ta1 Cl1C Ta3 -45.42(3) . . . 3_566 ?
Ta3 Ta1 Cl1C Ta3 0.43(8) . . . 3_566 ?
Ta2 Ta1 Cl1C Ta3 45.40(3) 3_566 . . 3_566 ?
Cl1B Ta2 Cl2C Ta3 -98.93(4) 3_566 . . 3_566 ?
Cl23 Ta2 Cl2C Ta3 -172.16(15) . . . 3_566 ?
Cl12 Ta2 Cl2C Ta3 98.13(4) . . . 3_566 ?
Cl2 Ta2 Cl2C Ta3 178.72(5) . . . 3_566 ?
Ta1 Ta2 Cl2C Ta3 44.50(3) . . . 3_566 ?
Ta3 Ta2 Cl2C Ta3 -2.44(7) . . . 3_566 ?
Ta1 Ta2 Cl2C Ta3 -46.04(3) 3_566 . . 3_566 ?
Cl6A Ta4 Ta5 Cl45 -80.98(6) 3_666 . . . ?
Cl46 Ta4 Ta5 Cl45 85.92(6) . . . . ?
Cl5A Ta4 Ta5 Cl45 -179.50(8) 3_666 . . . ?
Cl4 Ta4 Ta5 Cl45 3.84(7) . . . . ?
Ta5 Ta4 Ta5 Cl45 -177.44(5) 3_666 . . . ?
Ta6 Ta4 Ta5 Cl45 -122.76(5) 3_666 . . . ?
Ta6 Ta4 Ta5 Cl45 127.76(5) . . . . ?
Cl45 Ta4 Ta5 Cl5A 175.35(8) . . . . ?
Cl6A Ta4 Ta5 Cl5A 94.38(7) 3_666 . . . ?
Cl46 Ta4 Ta5 Cl5A -98.73(7) . . . . ?
Cl5A Ta4 Ta5 Cl5A -4.15(12) 3_666 . . . ?
Cl4 Ta4 Ta5 Cl5A 179.19(8) . . . . ?
Ta5 Ta4 Ta5 Cl5A -2.08(6) 3_666 . . . ?
Ta6 Ta4 Ta5 Cl5A 52.59(6) 3_666 . . . ?
Ta6 Ta4 Ta5 Cl5A -56.89(7) . . . . ?
Cl45 Ta4 Ta5 Cl56 -85.87(6) . . . . ?
Cl6A Ta4 Ta5 Cl56 -166.84(5) 3_666 . . . ?
Cl46 Ta4 Ta5 Cl56 0.05(5) . . . . ?
Cl5A Ta4 Ta5 Cl56 94.64(7) 3_666 . . . ?
Cl4 Ta4 Ta5 Cl56 -82.03(7) . . . . ?
Ta5 Ta4 Ta5 Cl56 96.70(4) 3_666 . . . ?
Ta6 Ta4 Ta5 Cl56 151.37(4) 3_666 . . . ?
Ta6 Ta4 Ta5 Cl56 41.89(4) . . . . ?
Cl45 Ta4 Ta5 Cl5C 81.14(6) . . . . ?
Cl6A Ta4 Ta5 Cl5C 0.17(5) 3_666 . . . ?
Cl46 Ta4 Ta5 Cl5C 167.06(5) . . . . ?
Cl5A Ta4 Ta5 Cl5C -98.36(7) 3_666 . . . ?
Cl4 Ta4 Ta5 Cl5C 84.98(7) . . . . ?
Ta5 Ta4 Ta5 Cl5C -96.29(4) 3_666 . . . ?
Ta6 Ta4 Ta5 Cl5C -41.62(4) 3_666 . . . ?
Ta6 Ta4 Ta5 Cl5C -151.10(4) . . . . ?
Cl45 Ta4 Ta5 Cl5 -5.74(7) . . . . ?
Cl6A Ta4 Ta5 Cl5 -86.71(7) 3_666 . . . ?
Cl46 Ta4 Ta5 Cl5 80.18(7) . . . . ?
Cl5A Ta4 Ta5 Cl5 174.77(8) 3_666 . . . ?
Cl4 Ta4 Ta5 Cl5 -1.90(8) . . . . ?
Ta5 Ta4 Ta5 Cl5 176.83(6) 3_666 . . . ?
Ta6 Ta4 Ta5 Cl5 -128.50(6) 3_666 . . . ?
Ta6 Ta4 Ta5 Cl5 122.02(6) . . . . ?
Cl45 Ta4 Ta5 Ta6 -127.76(5) . . . . ?
Cl6A Ta4 Ta5 Ta6 151.27(4) 3_666 . . . ?
Cl46 Ta4 Ta5 Ta6 -41.84(4) . . . . ?
Cl5A Ta4 Ta5 Ta6 52.75(7) 3_666 . . . ?
Cl4 Ta4 Ta5 Ta6 -123.92(6) . . . . ?
Ta5 Ta4 Ta5 Ta6 54.81(2) 3_666 . . . ?
Ta6 Ta4 Ta5 Ta6 109.48(3) 3_666 . . . ?
Cl45 Ta4 Ta5 Ta4 177.44(5) . . . 3_666 ?
Cl6A Ta4 Ta5 Ta4 96.46(4) 3_666 . . 3_666 ?
Cl46 Ta4 Ta5 Ta4 -96.65(4) . . . 3_666 ?
Cl5A Ta4 Ta5 Ta4 -2.06(6) 3_666 . . 3_666 ?
Cl4 Ta4 Ta5 Ta4 -178.73(6) . . . 3_666 ?
Ta5 Ta4 Ta5 Ta4 0.0 3_666 . . 3_666 ?
Ta6 Ta4 Ta5 Ta4 54.672(17) 3_666 . . 3_666 ?
Ta6 Ta4 Ta5 Ta4 -54.81(2) . . . 3_666 ?
Cl45 Ta4 Ta5 Ta6 122.76(5) . . . 3_666 ?
Cl6A Ta4 Ta5 Ta6 41.79(4) 3_666 . . 3_666 ?
Cl46 Ta4 Ta5 Ta6 -151.32(4) . . . 3_666 ?
Cl5A Ta4 Ta5 Ta6 -56.74(6) 3_666 . . 3_666 ?
Cl4 Ta4 Ta5 Ta6 126.60(6) . . . 3_666 ?
Ta5 Ta4 Ta5 Ta6 -54.672(17) 3_666 . . 3_666 ?
Ta6 Ta4 Ta5 Ta6 -109.48(3) . . . 3_666 ?
Cl45 Ta5 Ta6 Cl56 84.59(6) . . . . ?
Cl5A Ta5 Ta6 Cl56 -84.99(6) . . . . ?
Cl5C Ta5 Ta6 Cl56 179.54(8) . . . . ?
Cl5 Ta5 Ta6 Cl56 -1.31(7) . . . . ?
Ta4 Ta5 Ta6 Cl56 -125.77(5) 3_666 . . . ?
Ta4 Ta5 Ta6 Cl56 124.71(5) . . . . ?
Ta6 Ta5 Ta6 Cl56 179.44(5) 3_666 . . . ?
Cl45 Ta5 Ta6 Cl46 1.71(5) . . . . ?
Cl5A Ta5 Ta6 Cl46 -167.88(5) . . . . ?
Cl56 Ta5 Ta6 Cl46 -82.88(6) . . . . ?
Cl5C Ta5 Ta6 Cl46 96.66(7) . . . . ?
Cl5 Ta5 Ta6 Cl46 -84.20(7) . . . . ?
Ta4 Ta5 Ta6 Cl46 151.35(4) 3_666 . . . ?
Ta4 Ta5 Ta6 Cl46 41.83(4) . . . . ?
Ta6 Ta5 Ta6 Cl46 96.55(4) 3_666 . . . ?
Cl45 Ta5 Ta6 Cl6A 169.10(5) . . . . ?
Cl5A Ta5 Ta6 Cl6A -0.49(5) . . . . ?
Cl56 Ta5 Ta6 Cl6A 84.51(6) . . . . ?
Cl5C Ta5 Ta6 Cl6A -95.95(7) . . . . ?
Cl5 Ta5 Ta6 Cl6A 83.19(7) . . . . ?
Ta4 Ta5 Ta6 Cl6A -41.27(4) 3_666 . . . ?
Ta4 Ta5 Ta6 Cl6A -150.78(4) . . . . ?
Ta6 Ta5 Ta6 Cl6A -96.06(4) 3_666 . . . ?
Cl45 Ta5 Ta6 Cl5C -94.74(7) . . . 3_666 ?
Cl5A Ta5 Ta6 Cl5C 95.68(7) . . . 3_666 ?
Cl56 Ta5 Ta6 Cl5C -179.33(8) . . . 3_666 ?
Cl5C Ta5 Ta6 Cl5C 0.21(13) . . . 3_666 ?
Cl5 Ta5 Ta6 Cl5C 179.36(8) . . . 3_666 ?
Ta4 Ta5 Ta6 Cl5C 54.90(6) 3_666 . . 3_666 ?
Ta4 Ta5 Ta6 Cl5C -54.62(7) . . . 3_666 ?
Ta6 Ta5 Ta6 Cl5C 0.10(6) 3_666 . . 3_666 ?
Cl45 Ta5 Ta6 Cl6 84.83(7) . . . . ?
Cl5A Ta5 Ta6 Cl6 -84.76(7) . . . . ?
Cl56 Ta5 Ta6 Cl6 0.24(7) . . . . ?
Cl5C Ta5 Ta6 Cl6 179.78(8) . . . . ?
Cl5 Ta5 Ta6 Cl6 -1.08(8) . . . . ?
Ta4 Ta5 Ta6 Cl6 -125.54(6) 3_666 . . . ?
Ta4 Ta5 Ta6 Cl6 124.95(6) . . . . ?
Ta6 Ta5 Ta6 Cl6 179.67(5) 3_666 . . . ?
Cl45 Ta5 Ta6 Ta4 -149.63(4) . . . 3_666 ?
Cl5A Ta5 Ta6 Ta4 40.78(4) . . . 3_666 ?
Cl56 Ta5 Ta6 Ta4 125.77(5) . . . 3_666 ?
Cl5C Ta5 Ta6 Ta4 -54.69(6) . . . 3_666 ?
Cl5 Ta5 Ta6 Ta4 124.46(6) . . . 3_666 ?
Ta4 Ta5 Ta6 Ta4 -109.51(2) . . . 3_666 ?
Ta6 Ta5 Ta6 Ta4 -54.792(14) 3_666 . . 3_666 ?
Cl45 Ta5 Ta6 Ta5 -94.84(4) . . . 3_666 ?
Cl5A Ta5 Ta6 Ta5 95.57(4) . . . 3_666 ?
Cl56 Ta5 Ta6 Ta5 -179.44(5) . . . 3_666 ?
Cl5C Ta5 Ta6 Ta5 0.11(6) . . . 3_666 ?
Cl5 Ta5 Ta6 Ta5 179.25(5) . . . 3_666 ?
Ta4 Ta5 Ta6 Ta5 54.792(14) 3_666 . . 3_666 ?
Ta4 Ta5 Ta6 Ta5 -54.721(16) . . . 3_666 ?
Ta6 Ta5 Ta6 Ta5 0.0 3_666 . . 3_666 ?
Cl45 Ta5 Ta6 Ta4 -40.12(4) . . . . ?
Cl5A Ta5 Ta6 Ta4 150.29(4) . . . . ?
Cl56 Ta5 Ta6 Ta4 -124.71(5) . . . . ?
Cl5C Ta5 Ta6 Ta4 54.83(6) . . . . ?
Cl5 Ta5 Ta6 Ta4 -126.03(6) . . . . ?
Ta4 Ta5 Ta6 Ta4 109.51(2) 3_666 . . . ?
Ta6 Ta5 Ta6 Ta4 54.721(16) 3_666 . . . ?
Cl45 Ta4 Ta6 Cl56 -2.07(5) . . . . ?
Cl6A Ta4 Ta6 Cl56 -96.15(7) 3_666 . . . ?
Cl46 Ta4 Ta6 Cl56 82.64(6) . . . . ?
Cl5A Ta4 Ta6 Cl56 166.16(5) 3_666 . . . ?
Cl4 Ta4 Ta6 Cl56 84.47(6) . . . . ?
Ta5 Ta4 Ta6 Cl56 -151.48(4) 3_666 . . . ?
Ta6 Ta4 Ta6 Cl56 -96.86(4) 3_666 . . . ?
Ta5 Ta4 Ta6 Cl56 -42.11(4) . . . . ?
Cl45 Ta4 Ta6 Cl46 -84.71(6) . . . . ?
Cl6A Ta4 Ta6 Cl46 -178.79(7) 3_666 . . . ?
Cl5A Ta4 Ta6 Cl46 83.52(6) 3_666 . . . ?
Cl4 Ta4 Ta6 Cl46 1.83(7) . . . . ?
Ta5 Ta4 Ta6 Cl46 125.88(5) 3_666 . . . ?
Ta6 Ta4 Ta6 Cl46 -179.50(4) 3_666 . . . ?
Ta5 Ta4 Ta6 Cl46 -124.75(5) . . . . ?
Cl45 Ta4 Ta6 Cl6A 95.49(7) . . . . ?
Cl6A Ta4 Ta6 Cl6A 1.42(12) 3_666 . . . ?
Cl46 Ta4 Ta6 Cl6A -179.79(7) . . . . ?
Cl5A Ta4 Ta6 Cl6A -96.27(7) 3_666 . . . ?
Cl4 Ta4 Ta6 Cl6A -177.96(8) . . . . ?
Ta5 Ta4 Ta6 Cl6A -53.91(6) 3_666 . . . ?
Ta6 Ta4 Ta6 Cl6A 0.71(6) 3_666 . . . ?
Ta5 Ta4 Ta6 Cl6A 55.46(6) . . . . ?
Cl45 Ta4 Ta6 Cl5C -168.81(5) . . . 3_666 ?
Cl6A Ta4 Ta6 Cl5C 97.11(7) 3_666 . . 3_666 ?
Cl46 Ta4 Ta6 Cl5C -84.10(6) . . . 3_666 ?
Cl5A Ta4 Ta6 Cl5C -0.58(5) 3_666 . . 3_666 ?
Cl4 Ta4 Ta6 Cl5C -82.27(6) . . . 3_666 ?
Ta5 Ta4 Ta6 Cl5C 41.78(4) 3_666 . . 3_666 ?
Ta6 Ta4 Ta6 Cl5C 96.40(4) 3_666 . . 3_666 ?
Ta5 Ta4 Ta6 Cl5C 151.15(4) . . . 3_666 ?
Cl45 Ta4 Ta6 Cl6 -84.17(6) . . . . ?
Cl6A Ta4 Ta6 Cl6 -178.24(8) 3_666 . . . ?
Cl46 Ta4 Ta6 Cl6 0.55(7) . . . . ?
Cl5A Ta4 Ta6 Cl6 84.07(6) 3_666 . . . ?
Cl4 Ta4 Ta6 Cl6 2.38(7) . . . . ?
Ta5 Ta4 Ta6 Cl6 126.43(5) 3_666 . . . ?
Ta6 Ta4 Ta6 Cl6 -178.95(5) 3_666 . . . ?
Ta5 Ta4 Ta6 Cl6 -124.20(5) . . . . ?
Cl45 Ta4 Ta6 Ta5 40.03(4) . . . . ?
Cl6A Ta4 Ta6 Ta5 -54.04(6) 3_666 . . . ?
Cl46 Ta4 Ta6 Ta5 124.75(4) . . . . ?
Cl5A Ta4 Ta6 Ta5 -151.73(4) 3_666 . . . ?
Cl4 Ta4 Ta6 Ta5 126.58(5) . . . . ?
Ta5 Ta4 Ta6 Ta5 -109.371(17) 3_666 . . . ?
Ta6 Ta4 Ta6 Ta5 -54.750(10) 3_666 . . . ?
Cl45 Ta4 Ta6 Ta4 94.78(4) . . . 3_666 ?
Cl6A Ta4 Ta6 Ta4 0.71(6) 3_666 . . 3_666 ?
Cl46 Ta4 Ta6 Ta4 179.50(4) . . . 3_666 ?
Cl5A Ta4 Ta6 Ta4 -96.98(4) 3_666 . . 3_666 ?
Cl4 Ta4 Ta6 Ta4 -178.67(5) . . . 3_666 ?
Ta5 Ta4 Ta6 Ta4 -54.620(14) 3_666 . . 3_666 ?
Ta6 Ta4 Ta6 Ta4 0.0 3_666 . . 3_666 ?
Ta5 Ta4 Ta6 Ta4 54.750(10) . . . 3_666 ?
Cl45 Ta4 Ta6 Ta5 149.40(4) . . . 3_666 ?
Cl6A Ta4 Ta6 Ta5 55.33(6) 3_666 . . 3_666 ?
Cl46 Ta4 Ta6 Ta5 -125.88(5) . . . 3_666 ?
Cl5A Ta4 Ta6 Ta5 -42.36(4) 3_666 . . 3_666 ?
Cl4 Ta4 Ta6 Ta5 -124.05(5) . . . 3_666 ?
Ta6 Ta4 Ta6 Ta5 54.620(14) 3_666 . . 3_666 ?
Ta5 Ta4 Ta6 Ta5 109.371(17) . . . 3_666 ?
Cl5A Ta5 Cl45 Ta4 -171.24(15) . . . . ?
Cl56 Ta5 Cl45 Ta4 97.32(4) . . . . ?
Cl5C Ta5 Cl45 Ta4 -100.31(4) . . . . ?
Cl5 Ta5 Cl45 Ta4 175.94(5) . . . . ?
Ta6 Ta5 Cl45 Ta4 43.78(3) . . . . ?
Ta4 Ta5 Cl45 Ta4 -4.36(8) 3_666 . . . ?
Ta6 Ta5 Cl45 Ta4 -46.95(3) 3_666 . . . ?
Cl6A Ta4 Cl45 Ta5 100.27(5) 3_666 . . . ?
Cl46 Ta4 Cl45 Ta5 -97.09(5) . . . . ?
Cl5A Ta4 Cl45 Ta5 179.01(15) 3_666 . . . ?
Cl4 Ta4 Cl45 Ta5 -177.31(5) . . . . ?
Ta5 Ta4 Cl45 Ta5 4.32(8) 3_666 . . . ?
Ta6 Ta4 Cl45 Ta5 46.97(3) 3_666 . . . ?
Ta6 Ta4 Cl45 Ta5 -43.56(4) . . . . ?
Cl45 Ta4 Cl46 Ta6 99.12(5) . . . . ?
Cl6A Ta4 Cl46 Ta6 177.64(14) 3_666 . . . ?
Cl5A Ta4 Cl46 Ta6 -98.25(5) 3_666 . . . ?
Cl4 Ta4 Cl46 Ta6 -178.67(5) . . . . ?
Ta5 Ta4 Cl46 Ta6 -44.96(3) 3_666 . . . ?
Ta6 Ta4 Cl46 Ta6 0.85(8) 3_666 . . . ?
Ta5 Ta4 Cl46 Ta6 45.55(3) . . . . ?
Cl56 Ta6 Cl46 Ta4 -99.36(5) . . . . ?
Cl6A Ta6 Cl46 Ta4 179.60(14) . . . . ?
Cl5C Ta6 Cl46 Ta4 98.49(4) 3_666 . . . ?
Cl6 Ta6 Cl46 Ta4 -179.61(5) . . . . ?
Ta5 Ta6 Cl46 Ta4 -45.73(3) . . . . ?
Ta4 Ta6 Cl46 Ta4 -0.86(8) 3_666 . . . ?
Ta5 Ta6 Cl46 Ta4 44.88(3) 3_666 . . . ?
Cl46 Ta6 Cl56 Ta5 99.02(5) . . . . ?
Cl6A Ta6 Cl56 Ta5 -98.52(5) . . . . ?
Cl5C Ta6 Cl56 Ta5 178.74(15) 3_666 . . . ?
Cl6 Ta6 Cl56 Ta5 -179.83(5) . . . . ?
Ta4 Ta6 Cl56 Ta5 -45.07(4) 3_666 . . . ?
Ta5 Ta6 Cl56 Ta5 0.96(8) 3_666 . . . ?
Ta4 Ta6 Cl56 Ta5 45.77(3) . . . . ?
Cl45 Ta5 Cl56 Ta6 -99.45(4) . . . . ?
Cl5A Ta5 Cl56 Ta6 98.75(5) . . . . ?
Cl5C Ta5 Cl56 Ta6 -179.12(15) . . . . ?
Cl5 Ta5 Cl56 Ta6 179.02(5) . . . . ?
Ta4 Ta5 Cl56 Ta6 45.09(3) 3_666 . . . ?
Ta4 Ta5 Cl56 Ta6 -45.79(3) . . . . ?
Ta6 Ta5 Cl56 Ta6 -0.96(8) 3_666 . . . ?
Cl45 Ta5 Cl5C Ta6 98.43(4) . . . 3_666 ?
Cl5A Ta5 Cl5C Ta6 -98.77(5) . . . 3_666 ?
Cl56 Ta5 Cl5C Ta6 178.66(15) . . . 3_666 ?
Cl5 Ta5 Cl5C Ta6 -179.50(5) . . . 3_666 ?
Ta6 Ta5 Cl5C Ta6 -0.13(8) . . . 3_666 ?
Ta4 Ta5 Cl5C Ta6 -45.50(3) 3_666 . . 3_666 ?
Ta4 Ta5 Cl5C Ta6 45.36(3) . . . 3_666 ?
Cl45 Ta5 Cl5A Ta4 170.49(15) . . . 3_666 ?
Cl56 Ta5 Cl5A Ta4 -98.07(4) . . . 3_666 ?
Cl5C Ta5 Cl5A Ta4 99.67(4) . . . 3_666 ?
Cl5 Ta5 Cl5A Ta4 -176.65(5) . . . 3_666 ?
Ta6 Ta5 Cl5A Ta4 -44.49(3) . . . 3_666 ?
Ta4 Ta5 Cl5A Ta4 2.58(8) . . . 3_666 ?
Ta6 Ta5 Cl5A Ta4 46.29(3) 3_666 . . 3_666 ?
Cl56 Ta6 Cl6A Ta4 98.88(4) . . . 3_666 ?
Cl46 Ta6 Cl6A Ta4 179.66(14) . . . 3_666 ?
Cl5C Ta6 Cl6A Ta4 -99.13(4) 3_666 . . 3_666 ?
Cl6 Ta6 Cl6A Ta4 178.88(5) . . . 3_666 ?
Ta5 Ta6 Cl6A Ta4 45.06(3) . . . 3_666 ?
Ta5 Ta6 Cl6A Ta4 -45.56(3) 3_666 . . 3_666 ?
Ta4 Ta6 Cl6A Ta4 -0.88(7) . . . 3_666 ?
C8 N1 C1 C2 57.6(7) . . . . ?
C16 N1 C1 C2 -60.6(7) . . . . ?
C12 N1 C1 C2 178.4(5) . . . . ?
N1 C1 C2 C3 90.0(8) . . . . ?
N1 C1 C2 C7 -93.6(8) . . . . ?
C7 C2 C3 C4 3.1(11) . . . . ?
C1 C2 C3 C4 179.5(7) . . . . ?
C2 C3 C4 C5 -0.4(12) . . . . ?
C3 C4 C5 C6 -1.5(12) . . . . ?
C4 C5 C6 C7 0.7(12) . . . . ?
C5 C6 C7 C2 2.1(12) . . . . ?
C3 C2 C7 C6 -4.0(11) . . . . ?
C1 C2 C7 C6 179.6(7) . . . . ?
C16 N1 C8 C9 -176(2) . . . . ?
C12 N1 C8 C9 -55(2) . . . . ?
C1 N1 C8 C9 65(2) . . . . ?
N1 C8 C9 C10 174.9(18) . . . . ?
C8 C9 C10 C11 67(3) . . . . ?
C8 N1 C12 C13 -172.5(6) . . . . ?
C16 N1 C12 C13 -53.8(7) . . . . ?
C1 N1 C12 C13 65.6(7) . . . . ?
N1 C12 C13 C14 162.0(6) . . . . ?
C12 C13 C14 C15 -173.7(7) . . . . ?
C8 N1 C16 C17 62.6(9) . . . . ?
C12 N1 C16 C17 -57.9(9) . . . . ?
C1 N1 C16 C17 -176.3(8) . . . . ?
N1 C16 C17 C18 174.5(11) . . . . ?
C16 C17 C18 C19 -150(2) . . . . ?
C36 N2 C21 C22 -74.2(9) . . . . ?
C32 N2 C21 C22 163.5(7) . . . . ?
C28 N2 C21 C22 49.2(9) . . . . ?
N2 C21 C22 C23 83.4(9) . . . . ?
N2 C21 C22 C27 -96.0(9) . . . . ?
C27 C22 C23 C24 4.4(10) . . . . ?
C21 C22 C23 C24 -174.9(7) . . . . ?
C22 C23 C24 C25 -3.1(11) . . . . ?
C23 C24 C25 C26 0.3(12) . . . . ?
C24 C25 C26 C27 0.9(12) . . . . ?
C25 C26 C27 C22 0.6(12) . . . . ?
C23 C22 C27 C26 -3.3(10) . . . . ?
C21 C22 C27 C26 176.1(7) . . . . ?
C36 N2 C28 C29 37.7(9) . . . . ?
C32 N2 C28 C29 159.4(6) . . . . ?
C21 N2 C28 C29 -83.8(7) . . . . ?
N2 C28 C29 C30 171.5(6) . . . . ?
C28 C29 C30 C31 179.2(7) . . . . ?
C36 N2 C32 C33 -62.3(9) . . . . ?
C28 N2 C32 C33 175.6(7) . . . . ?
C21 N2 C32 C33 58.5(9) . . . . ?
N2 C32 C33 C34 171.6(7) . . . . ?
C32 C33 C34 C35 173.8(9) . . . . ?
C32 N2 C36 C37 -50.1(8) . . . . ?
C28 N2 C36 C37 67.6(8) . . . . ?
C21 N2 C36 C37 -170.8(7) . . . . ?
N2 C36 C37 C38 172.7(9) . . . . ?
C36 C37 C38 C39 -173.9(11) . . . . ?
C52 N3 C41 C42 -172.9(5) . . . . ?
C48 N3 C41 C42 67.4(7) . . . . ?
C56 N3 C41 C42 -56.4(7) . . . . ?
N3 C41 C42 C43 88.4(7) . . . . ?
N3 C41 C42 C47 -95.3(7) . . . . ?
C47 C42 C43 C44 3.8(10) . . . . ?
C41 C42 C43 C44 -179.8(6) . . . . ?
C42 C43 C44 C45 -1.8(11) . . . . ?
C43 C44 C45 C46 -1.0(12) . . . . ?
C44 C45 C46 C47 1.6(11) . . . . ?
C45 C46 C47 C42 0.5(11) . . . . ?
C43 C42 C47 C46 -3.2(10) . . . . ?
C41 C42 C47 C46 -179.6(6) . . . . ?
C52 N3 C48 C49 158.1(5) . . . . ?
C41 N3 C48 C49 -82.8(7) . . . . ?
C56 N3 C48 C49 38.6(7) . . . . ?
N3 C48 C49 C50 160.5(6) . . . . ?
C48 C49 C50 C51 -177.0(6) . . . . ?
C48 N3 C52 C53 62.8(7) . . . . ?
C41 N3 C52 C53 -58.4(7) . . . . ?
C56 N3 C52 C53 -175.0(5) . . . . ?
N3 C52 C53 C54 -175.9(6) . . . . ?
C52 C53 C54 C55 -174.9(6) . . . . ?
C52 N3 C56 C57 -58.4(7) . . . . ?
C48 N3 C56 C57 61.8(7) . . . . ?
C41 N3 C56 C57 -174.9(5) . . . . ?
N3 C56 C57 C58 -168.0(5) . . . . ?
C56 C57 C58 C59 177.2(6) . . . . ?
C68 N4 C61 C62 69.3(7) . . . . ?
C76 N4 C61 C62 -56.1(7) . . . . ?
C72 N4 C61 C62 -170.6(6) . . . . ?
N4 C61 C62 C67 -82.4(7) . . . . ?
N4 C61 C62 C63 100.1(7) . . . . ?
C67 C62 C63 C64 2.0(10) . . . . ?
C61 C62 C63 C64 179.5(6) . . . . ?
C62 C63 C64 C65 0.3(11) . . . . ?
C63 C64 C65 C66 -2.0(12) . . . . ?
C64 C65 C66 C67 1.4(12) . . . . ?
C63 C62 C67 C66 -2.6(10) . . . . ?
C61 C62 C67 C66 179.9(6) . . . . ?
C65 C66 C67 C62 0.9(11) . . . . ?
C76 N4 C68 C69 -66.6(6) . . . . ?
C72 N4 C68 C69 51.6(7) . . . . ?
C61 N4 C68 C69 168.6(5) . . . . ?
N4 C68 C69 C70 164.1(5) . . . . ?
C68 C69 C70 C71 172.9(6) . . . . ?
C68 N4 C72 C73 61.1(7) . . . . ?
C76 N4 C72 C73 -177.0(5) . . . . ?
C61 N4 C72 C73 -59.0(7) . . . . ?
N4 C72 C73 C74 -158.8(5) . . . . ?
C72 C73 C74 C75 -177.2(6) . . . . ?
C68 N4 C76 C77 -36.3(7) . . . . ?
C72 N4 C76 C77 -157.3(5) . . . . ?
C61 N4 C76 C77 88.4(7) . . . . ?
N4 C76 C77 C78 -175.5(5) . . . . ?
C76 C77 C78 C79 74.7(8) . . . . ?
Cl97 C97 C98 Cl98 62.3(13) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C85 C86 C81 C82 0.0 . . . . ?
C85 C86 C81 C87 -180.0 . . . . ?
C83 C82 C81 C86 0.0 . . . . ?
C83 C82 C81 C87 180.0 . . . . ?
Cl91 C91 C92 Cl92 -178.5(13) . . . . ?
Cl89 C89 C90 Cl90 -65(3) . . . . ?
Cl93 C93 C94 Cl94 -49(7) . . . . ?
Cl95 C95 C96 Cl96 50(2) . . . . ?
