#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:33:48 +0100 (jue 07 de nov de 2019) $
#$Revision: 224284 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/91/7049161.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_7049161
loop_
_publ_author_name
'Kar, Sourav'
'Bairagi, Subhash'
'Saha, Koushik'
'Raghavendra, Beesam'
'Ghosh, Sundargopal'
_publ_section_title
;
 Chalcogen stabilized trimetallic clusters: synthesis, structures, and
 bonding of [(Cp*M)₃(E)₆₊ₘ(BH)ₙ] (M = Nb
 or Ta; E = S or Se; m = 0 or 1 or 2; n = 0 or 1).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4203
_journal_page_last               4210
_journal_paper_doi               10.1039/c8dt05061a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C31 H47 Cl2 Se7 Ta3'
_chemical_formula_weight         1586.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-02-05 deposited with the CCDC.    2019-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9449(6)
_cell_length_b                   17.1036(6)
_cell_length_c                   16.1118(5)
_cell_measurement_reflns_used    4566
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.5
_cell_volume                     4393.9(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.231
_diffrn_reflns_theta_max         25.231
_diffrn_reflns_theta_min         1.746
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    13.392
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²+6.1121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3290
_reflns_number_total             3571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt05061a2.cif
_cod_data_source_block           taseg1
_cod_depositor_comments
'Adding full bibliography for 7049161--7049163.cif.'
_cod_database_code               7049161
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.197
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2175(17) 0.8404(12) 0.2713(15) 0.129(12) Uani 1 1 d D . . . .
H1A H 0.186431 0.828811 0.320822 0.194 Uiso 1 1 calc R U . . .
H1B H 0.275157 0.849707 0.285254 0.194 Uiso 1 1 calc R U . . .
H1C H 0.194462 0.886091 0.245279 0.194 Uiso 1 1 calc R U . . .
C2 C 0.2120(10) 0.7734(9) 0.2135(11) 0.061(5) Uani 1 1 d D . . . .
C3 C 0.2486(11) 0.7670(9) 0.1345(12) 0.078(8) Uani 1 1 d D . . . .
C4 C 0.2350(9) 0.6903(10) 0.1064(9) 0.060(5) Uani 1 1 d D . . . .
C5 C 0.1883(11) 0.6485(7) 0.1649(11) 0.066(6) Uani 1 1 d D . . . .
C6 C 0.1736(11) 0.7011(8) 0.2313(9) 0.057(5) Uani 1 1 d D . . . .
C7 C 0.3035(12) 0.8223(15) 0.0856(19) 0.121(10) Uani 1 1 d D . . . .
H7A H 0.317462 0.799044 0.033176 0.182 Uiso 1 1 calc R U . . .
H7B H 0.273932 0.870452 0.076365 0.182 Uiso 1 1 calc R U . . .
H7C H 0.353971 0.832668 0.116169 0.182 Uiso 1 1 calc R U . . .
C8 C 0.2717(16) 0.6492(16) 0.0338(11) 0.126(12) Uani 1 1 d D . . . .
H8A H 0.301556 0.686065 -0.000081 0.189 Uiso 1 1 calc R U . . .
H8B H 0.309582 0.609458 0.052747 0.189 Uiso 1 1 calc R U . . .
H8C H 0.227635 0.625658 0.001809 0.189 Uiso 1 1 calc R U . . .
C9 C 0.1727(17) 0.5632(9) 0.163(2) 0.130(11) Uani 1 1 d D . . . .
H9A H 0.138981 0.548832 0.210279 0.195 Uiso 1 1 calc R U . . .
H9B H 0.143714 0.549667 0.113097 0.195 Uiso 1 1 calc R U . . .
H9C H 0.225177 0.535828 0.165557 0.195 Uiso 1 1 calc R U . . .
C10 C 0.1409(15) 0.6878(17) 0.3174(12) 0.128(11) Uani 1 1 d D . . . .
H10A H 0.116504 0.636631 0.320929 0.192 Uiso 1 1 calc R U . . .
H10B H 0.186154 0.691987 0.356467 0.192 Uiso 1 1 calc R U . . .
H10C H 0.099038 0.726421 0.330045 0.192 Uiso 1 1 calc R U . . .
C11 C 0.000000 1.0554(10) -0.0657(14) 0.071(9) Uani 1 2 d DS T P . .
H11A H -0.056725 1.070863 -0.054294 0.106 Uiso 0.5 1 calc R U P . .
H11B H 0.030196 1.050157 -0.014488 0.106 Uiso 0.5 1 calc R U P . .
H11C H 0.026528 1.094432 -0.099606 0.106 Uiso 0.5 1 calc R U P . .
C12 C 0.000000 0.9783(9) -0.1110(12) 0.040(5) Uani 1 2 d DS T P . .
C13 C -0.0709(7) 0.9367(7) -0.1383(8) 0.035(3) Uani 1 1 d D . . . .
C14 C -0.0447(8) 0.8693(7) -0.1817(7) 0.035(3) Uani 1 1 d D . . . .
C15 C -0.1615(8) 0.9625(10) -0.1290(10) 0.055(5) Uani 1 1 d D . . . .
H15A H -0.197801 0.923720 -0.152810 0.083 Uiso 1 1 calc R U . . .
H15B H -0.174508 0.968625 -0.071179 0.083 Uiso 1 1 calc R U . . .
H15C H -0.169529 1.011414 -0.157084 0.083 Uiso 1 1 calc R U . . .
C16 C -0.1000(11) 0.8198(10) -0.2335(10) 0.060(5) Uani 1 1 d D . . . .
H16A H -0.068026 0.777460 -0.256589 0.091 Uiso 1 1 calc R U . . .
H16B H -0.144518 0.799143 -0.199960 0.091 Uiso 1 1 calc R U . . .
H16C H -0.123237 0.850667 -0.277626 0.091 Uiso 1 1 calc R U . . .
Se1 Se 0.12047(10) 0.75851(7) -0.04208(10) 0.0377(3) Uani 1 1 d . . . . .
Se2 Se 0.10905(9) 0.90416(8) 0.06906(9) 0.0343(3) Uani 1 1 d . . . . .
Se3 Se 0.0608(2) 0.99567(17) 0.1571(2) 0.0495(8) Uani 0.5 1 d . . P . .
Se4 Se 0.000000 0.63796(11) 0.09561(14) 0.0439(6) Uani 1 2 d S T P . .
Se5 Se 0.000000 0.80744(11) 0.22390(11) 0.0348(5) Uani 1 2 d S T P . .
Ta1 Ta 0.000000 0.85007(4) -0.03818(4) 0.02331(18) Uani 1 2 d S T P . .
Ta2 Ta 0.09674(3) 0.75199(3) 0.11421(5) 0.02852(15) Uani 1 1 d . . . . .
C17 C 0.000000 0.570(4) -0.122(3) 0.154(12) Uani 0.699(15) 2 d DS TU P A 1
Cl1 Cl -0.1038(14) 0.5346(12) -0.1098(14) 0.138(8) Uani 0.349(7) 1 d D U P A 1
Cl2 Cl 0.000000 0.5895(11) -0.2278(13) 0.178(8) Uani 0.699(15) 2 d DS TU P A 1
C17A C 0.000000 0.576(4) -0.445(5) 0.08(3) Uani 0.096(17) 2 d DS TU P B 2
Cl1A Cl 0.000000 0.605(4) -0.342(4) 0.08(3) Uani 0.096(17) 2 d DS TU P B 2
Cl2A Cl 0.000000 0.658(4) -0.506(4) 0.07(2) Uani 0.096(17) 2 d DS TU P B 2
C17B C 0.000000 0.629(3) -0.531(4) 0.11(3) Uani 0.21(2) 2 d DS TU P C 3
Cl1B Cl 0.000000 0.571(3) -0.445(4) 0.14(2) Uani 0.21(2) 2 d DS TU P C 3
Cl2B Cl 0.000000 0.725(2) -0.499(3) 0.107(17) Uani 0.21(2) 2 d DS TU P C 3
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C6 107.3(13) . .
C3 C2 C1 127.3(19) . .
C6 C2 C1 125.2(19) . .
C3 C2 Ta2 73.2(10) . .
C6 C2 Ta2 71.2(9) . .
C1 C2 Ta2 124.6(13) . .
C2 C3 C4 107.5(13) . .
C2 C3 C7 131.7(19) . .
C4 C3 C7 120(2) . .
C2 C3 Ta2 73.7(10) . .
C4 C3 Ta2 72.9(9) . .
C7 C3 Ta2 124.5(13) . .
C5 C4 C3 110.0(12) . .
C5 C4 C8 120.0(19) . .
C3 C4 C8 129(2) . .
C5 C4 Ta2 72.9(9) . .
C3 C4 Ta2 73.8(9) . .
C8 C4 Ta2 126.9(12) . .
C4 C5 C6 105.8(11) . .
C4 C5 C9 125.6(19) . .
C6 C5 C9 127.7(19) . .
C4 C5 Ta2 73.8(8) . .
C6 C5 Ta2 72.1(9) . .
C9 C5 Ta2 127.6(13) . .
C2 C6 C5 109.4(12) . .
C2 C6 C10 118.2(18) . .
C5 C6 C10 131.2(17) . .
C2 C6 Ta2 75.2(9) . .
C5 C6 Ta2 73.9(9) . .
C10 C6 Ta2 127.0(13) . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 H10A 109.5 . .
C6 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C6 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C12 C11 H11A 109.47(4) . 4
H11A C11 H11A 140.8 . 4
H11B C11 H11A 52.3 . 4
H11C C11 H11A 60.2 . 4
C12 C11 H11B 109.5(9) . 4
H11A C11 H11B 52.3 . 4
H11B C11 H11B 60.2 . 4
H11C C11 H11B 140.8 . 4
H11A C11 H11B 109.5 4 4
C12 C11 H11C 109.5(10) . 4
H11A C11 H11C 60.2 . 4
H11B C11 H11C 140.8 . 4
H11C C11 H11C 52.3 . 4
H11A C11 H11C 109.5 4 4
H11B C11 H11C 109.5 4 4
C13 C12 C13 107.0(14) 4 .
C13 C12 C11 126.4(7) 4 .
C13 C12 C11 126.4(7) . .
C13 C12 Ta1 72.7(8) 4 .
C13 C12 Ta1 72.7(8) . .
C11 C12 Ta1 123.0(13) . .
C12 C13 C14 109.2(11) . .
C12 C13 C15 126.0(12) . .
C14 C13 C15 124.7(12) . .
C12 C13 Ta1 74.3(8) . .
C14 C13 Ta1 72.3(7) . .
C15 C13 Ta1 123.1(9) . .
C13 C14 C14 107.3(7) . 4
C13 C14 C16 124.7(13) . .
C14 C14 C16 126.6(9) 4 .
C13 C14 Ta1 74.2(7) . .
C14 C14 Ta1 73.0(3) 4 .
C16 C14 Ta1 129.1(9) . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Ta1 Se1 Ta2 83.55(5) . .
Se3 Se2 Ta1 115.76(11) . .
Se3 Se2 Ta2 118.33(11) . .
Ta1 Se2 Ta2 77.86(4) . .
Se3 Se3 Se2 110.03(9) 4 .
Ta2 Se4 Ta2 76.03(6) . 4
Ta2 Se5 Ta2 75.12(6) . 4
C14 Ta1 C14 33.9(6) 4 .
C14 Ta1 C13 55.5(4) 4 .
C14 Ta1 C13 33.4(3) . .
C14 Ta1 C13 33.4(3) 4 4
C14 Ta1 C13 55.5(4) . 4
C13 Ta1 C13 54.6(6) . 4
C14 Ta1 Se1 80.5(3) 4 .
C14 Ta1 Se1 106.7(3) . .
C13 Ta1 Se1 135.9(3) . .
C13 Ta1 Se1 90.4(3) 4 .
C14 Ta1 Se1 106.7(3) 4 4
C14 Ta1 Se1 80.5(3) . 4
C13 Ta1 Se1 90.4(3) . 4
C13 Ta1 Se1 135.9(3) 4 4
Se1 Ta1 Se1 101.58(8) . 4
C14 Ta1 C12 55.6(5) 4 .
C14 Ta1 C12 55.6(5) . .
C13 Ta1 C12 33.0(3) . .
C13 Ta1 C12 33.0(3) 4 .
Se1 Ta1 C12 123.03(17) . .
Se1 Ta1 C12 123.03(17) 4 .
C14 Ta1 Se2 140.4(3) 4 4
C14 Ta1 Se2 112.6(3) . 4
C13 Ta1 Se2 85.1(3) . 4
C13 Ta1 Se2 121.6(3) 4 4
Se1 Ta1 Se2 138.93(6) . 4
Se1 Ta1 Se2 74.07(5) 4 4
C12 Ta1 Se2 90.0(3) . 4
C14 Ta1 Se2 112.6(3) 4 .
C14 Ta1 Se2 140.4(3) . .
C13 Ta1 Se2 121.6(3) . .
C13 Ta1 Se2 85.1(3) 4 .
Se1 Ta1 Se2 74.07(5) . .
Se1 Ta1 Se2 138.93(6) 4 .
C12 Ta1 Se2 90.0(3) . .
Se2 Ta1 Se2 83.15(7) 4 .
C14 Ta1 Ta2 128.8(3) 4 .
C14 Ta1 Ta2 153.6(3) . .
C13 Ta1 Ta2 172.7(3) . .
C13 Ta1 Ta2 124.7(3) 4 .
Se1 Ta1 Ta2 49.12(4) . .
Se1 Ta1 Ta2 93.38(4) 4 .
C12 Ta1 Ta2 141.9(3) . .
Se2 Ta1 Ta2 89.94(4) 4 .
Se2 Ta1 Ta2 52.26(3) . .
C14 Ta1 Ta2 153.6(3) 4 4
C14 Ta1 Ta2 128.8(3) . 4
C13 Ta1 Ta2 124.7(3) . 4
C13 Ta1 Ta2 172.7(3) 4 4
Se1 Ta1 Ta2 93.39(4) . 4
Se1 Ta1 Ta2 49.12(4) 4 4
C12 Ta1 Ta2 141.9(3) . 4
Se2 Ta1 Ta2 52.26(3) 4 4
Se2 Ta1 Ta2 89.94(4) . 4
Ta2 Ta1 Ta2 54.83(2) . 4
C6 Ta2 C5 34.0(4) . .
C6 Ta2 C4 55.0(5) . .
C5 Ta2 C4 33.3(4) . .
C6 Ta2 C3 55.4(6) . .
C5 Ta2 C3 56.0(5) . .
C4 Ta2 C3 33.3(4) . .
C6 Ta2 C2 33.6(4) . .
C5 Ta2 C2 56.2(5) . .
C4 Ta2 C2 54.9(5) . .
C3 Ta2 C2 33.2(4) . .
C6 Ta2 Se4 97.2(4) . .
C5 Ta2 Se4 81.0(4) . .
C4 Ta2 Se4 102.3(4) . .
C3 Ta2 Se4 134.8(4) . .
C2 Ta2 Se4 130.8(4) . .
C6 Ta2 Se5 84.2(4) . .
C5 Ta2 Se5 113.8(4) . .
C4 Ta2 Se5 138.3(3) . .
C3 Ta2 Se5 117.9(5) . .
C2 Ta2 Se5 86.9(4) . .
Se4 Ta2 Se5 90.00(6) . .
C6 Ta2 Se1 135.5(4) . .
C5 Ta2 Se1 105.9(4) . .
C4 Ta2 Se1 80.5(3) . .
C3 Ta2 Se1 88.9(5) . .
C2 Ta2 Se1 121.6(4) . .
Se4 Ta2 Se1 90.42(7) . .
Se5 Ta2 Se1 139.83(5) . .
C6 Ta2 Se2 121.3(4) . .
C5 Ta2 Se2 138.1(4) . .
C4 Ta2 Se2 109.6(4) . .
C3 Ta2 Se2 82.2(4) . .
C2 Ta2 Se2 88.7(4) . .
Se4 Ta2 Se2 139.51(6) . .
Se5 Ta2 Se2 82.62(5) . .
Se1 Ta2 Se2 71.46(5) . .
C6 Ta2 Ta2 120.5(4) . 4
C5 Ta2 Ta2 126.8(4) . 4
C4 Ta2 Ta2 154.3(4) . 4
C3 Ta2 Ta2 170.3(4) . 4
C2 Ta2 Ta2 138.2(4) . 4
Se4 Ta2 Ta2 51.98(3) . 4
Se5 Ta2 Ta2 52.44(3) . 4
Se1 Ta2 Ta2 98.54(4) . 4
Se2 Ta2 Ta2 94.15(3) . 4
C6 Ta2 Ta1 171.1(4) . .
C5 Ta2 Ta1 152.3(4) . .
C4 Ta2 Ta1 126.4(4) . .
C3 Ta2 Ta1 119.9(4) . .
C2 Ta2 Ta1 138.2(4) . .
Se4 Ta2 Ta1 91.07(5) . .
Se5 Ta2 Ta1 92.50(4) . .
Se1 Ta2 Ta1 47.34(3) . .
Se2 Ta2 Ta1 49.88(3) . .
Ta2 Ta2 Ta1 62.584(12) 4 .
Cl2 C17 Cl1 99.9(17) . 4
Cl2 C17 Cl1 99.9(17) . .
Cl1 C17 Cl1 138(4) 4 .
Cl2A C17A Cl1A 109(3) . .
Cl1B C17B Cl2B 107(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.479(16) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.404(16) .
C2 C6 1.408(16) .
C2 Ta2 2.463(17) .
C3 C4 1.405(15) .
C3 C7 1.511(17) .
C3 Ta2 2.457(17) .
C4 C5 1.398(16) .
C4 C8 1.484(16) .
C4 Ta2 2.447(14) .
C5 C6 1.417(15) .
C5 C9 1.480(16) .
C5 Ta2 2.435(15) .
C6 C10 1.501(17) .
C6 Ta2 2.412(15) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.508(17) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C11 H11A 0.9600 4
C11 H11B 0.9600 4
C11 H11C 0.9599 4
C12 C13 1.407(13) 4
C12 C13 1.407(13) .
C12 Ta1 2.487(17) .
C13 C14 1.412(14) .
C13 C15 1.518(15) .
C13 Ta1 2.465(12) .
C14 C14 1.42(3) 4
C14 C16 1.480(15) .
C14 Ta1 2.441(12) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
Se1 Ta1 2.4790(14) .
Se1 Ta2 2.5488(17) .
Se2 Se3 2.248(3) .
Se2 Ta1 2.6201(15) .
Se2 Ta2 2.7095(13) .
Se3 Se3 1.938(7) 4
Se4 Ta2 2.5045(16) .
Se4 Ta2 2.5045(16) 4
Se5 Ta2 2.5303(16) .
Se5 Ta2 2.5303(16) 4
Ta1 Ta2 3.3499(9) .
Ta1 Ta2 3.3499(9) 4
Ta2 Ta2 3.0850(11) 4
C17 Cl2 1.74(4) .
C17 Cl1 1.78(2) 4
C17 Cl1 1.78(2) .
C17A Cl2A 1.72(4) .
C17A Cl1A 1.73(4) .
C17B Cl1B 1.71(4) .
C17B Cl2B 1.72(4) .
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_4
C6 C2 C3 C4 -2(2) . .
C1 C2 C3 C4 173.3(18) . .
Ta2 C2 C3 C4 -65.6(12) . .
C6 C2 C3 C7 -175(2) . .
C1 C2 C3 C7 1(3) . .
Ta2 C2 C3 C7 122(2) . .
C6 C2 C3 Ta2 63.5(12) . .
C1 C2 C3 Ta2 -121(2) . .
C2 C3 C4 C5 1.7(19) . .
C7 C3 C4 C5 175.1(17) . .
Ta2 C3 C4 C5 -64.4(12) . .
C2 C3 C4 C8 -169.2(17) . .
C7 C3 C4 C8 4(3) . .
Ta2 C3 C4 C8 124.7(17) . .
C2 C3 C4 Ta2 66.1(13) . .
C7 C3 C4 Ta2 -120.5(18) . .
C3 C4 C5 C6 -0.5(19) . .
C8 C4 C5 C6 171.3(15) . .
Ta2 C4 C5 C6 -65.5(11) . .
C3 C4 C5 C9 -170.1(18) . .
C8 C4 C5 C9 2(3) . .
Ta2 C4 C5 C9 124.9(19) . .
C3 C4 C5 Ta2 64.9(12) . .
C8 C4 C5 Ta2 -123.2(15) . .
C3 C2 C6 C5 2(2) . .
C1 C2 C6 C5 -173.7(18) . .
Ta2 C2 C6 C5 66.7(12) . .
C3 C2 C6 C10 170.9(17) . .
C1 C2 C6 C10 -5(3) . .
Ta2 C2 C6 C10 -124.4(16) . .
C3 C2 C6 Ta2 -64.8(13) . .
C1 C2 C6 Ta2 119.6(19) . .
C4 C5 C6 C2 -0.8(19) . .
C9 C5 C6 C2 168.5(18) . .
Ta2 C5 C6 C2 -67.5(12) . .
C4 C5 C6 C10 -168(2) . .
C9 C5 C6 C10 1(3) . .
Ta2 C5 C6 C10 125(2) . .
C4 C5 C6 Ta2 66.7(11) . .
C9 C5 C6 Ta2 -124(2) . .
C13 C12 C13 C14 1(2) 4 .
C11 C12 C13 C14 177.0(17) . .
Ta1 C12 C13 C14 -64.4(9) . .
C13 C12 C13 C15 -175.1(9) 4 .
C11 C12 C13 C15 1(3) . .
Ta1 C12 C13 C15 119.8(13) . .
C13 C12 C13 Ta1 65.0(12) 4 .
C11 C12 C13 Ta1 -118.6(19) . .
C12 C13 C14 C14 -0.4(12) . 4
C15 C13 C14 C14 175.4(10) . 4
Ta1 C13 C14 C14 -66.1(3) . 4
C12 C13 C14 C16 -167.3(14) . .
C15 C13 C14 C16 9(2) . .
Ta1 C13 C14 C16 127.0(13) . .
C12 C13 C14 Ta1 65.7(11) . .
C15 C13 C14 Ta1 -118.5(12) . .
