#------------------------------------------------------------------------------
#$Date: 2022-03-08 01:50:30 +0200 (Tue, 08 Mar 2022) $
#$Revision: 273513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/96/7709678.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_7709678
loop_
_publ_author_name
'Saha, Suvam'
'Haridas, Anagha'
'Assanar, Faneesha'
'Bansal, Charu'
'Sudhadevi Antharjanam, P. K.'
'Ghosh, Sundargopal'
_publ_section_title
;
 Cooperative B--H activation by Cp* based κ2-N,S-chelated Ru(ii) and
 Mo(ii) complexes (Cp* = η5-C5Me5)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00242F
_journal_year                    2022
_chemical_formula_moiety         'C20 H23 N2 S4 Ta'
_chemical_formula_sum            'C20 H23 N2 S4 Ta'
_chemical_formula_weight         600.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.9960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8469(7)
_cell_length_b                   9.0723(4)
_cell_length_c                   32.0883(14)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.39
_cell_measurement_theta_min      5.81
_cell_volume                     4290.0(3)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            35743
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.466
_diffrn_reflns_theta_max         66.466
_diffrn_reflns_theta_min         2.775
_exptl_absorpt_coefficient_mu    13.154
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.3571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.706
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         35743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0361P)²+148.2489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31530
_reflns_number_total             35743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00242f2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709678
_shelx_shelxl_version_number     2018/3
_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   0.301
_shelx_estimated_absorpt_t_max   0.559
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ta1 Ta 0.38231(4) 0.34272(7) 0.37731(2) 0.0422(3) Uani 1 1 d . . . . .
S1 S 0.3263(2) 0.0753(4) 0.37681(12) 0.0544(8) Uani 1 1 d . . . . .
S2 S 0.4590(2) 0.5071(4) 0.32557(11) 0.0508(8) Uani 1 1 d . . . . .
S3 S 0.2220(2) 0.3667(5) 0.38933(13) 0.0636(10) Uani 1 1 d . . . . .
S4 S 0.2795(3) 0.5591(4) 0.37071(13) 0.0609(9) Uani 1 1 d . . . . .
N1 N 0.4627(7) 0.1715(12) 0.3446(4) 0.046(3) Uani 1 1 d . . . . .
N2 N 0.3239(8) 0.3342(12) 0.3102(4) 0.047(3) Uani 1 1 d . . . . .
C1 C 0.4943(9) 0.2503(17) 0.4342(4) 0.051(3) Uani 1 1 d . . . . .
C11 C 0.3778(9) 0.4236(14) 0.2900(4) 0.046(3) Uani 1 1 d . . . . .
C12 C 0.3636(11) 0.4400(16) 0.2466(5) 0.055(4) Uani 1 1 d . . . . .
H12 H 0.401630 0.499615 0.232898 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5343(10) 0.1698(17) 0.3224(5) 0.055(4) Uani 1 1 d . . . . .
H16 H 0.565342 0.257213 0.319047 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4154(9) 0.2867(18) 0.4537(4) 0.054(3) Uani 1 1 d . . . . .
C19 C 0.4436(12) -0.0871(17) 0.3319(5) 0.063(4) Uani 1 1 d . . . . .
H19 H 0.411906 -0.173688 0.335539 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4050(10) 0.4406(19) 0.4514(4) 0.058(4) Uani 1 1 d . . . . .
C3 C 0.4738(10) 0.4994(17) 0.4294(4) 0.054(3) Uani 1 1 d . . . . .
C13 C 0.2925(12) 0.3668(18) 0.2243(5) 0.062(4) Uani 1 1 d . . . . .
H13 H 0.281772 0.377048 0.195324 0.074 Uiso 1 1 calc R U . . .
C15 C 0.2542(10) 0.2625(17) 0.2877(5) 0.056(3) Uani 1 1 d . . . . .
H15 H 0.217158 0.201637 0.301555 0.067 Uiso 1 1 calc R U . . .
C2 C 0.5302(9) 0.3825(17) 0.4200(5) 0.055(4) Uani 1 1 d . . . . .
C20 C 0.4182(9) 0.0442(14) 0.3490(5) 0.050(3) Uani 1 1 d . . . . .
C6 C 0.3598(14) 0.183(2) 0.4760(5) 0.082(6) Uani 1 1 d . . . . .
H6A H 0.380571 0.083994 0.472755 0.123 Uiso 1 1 calc R U . . .
H6B H 0.365714 0.207776 0.505316 0.123 Uiso 1 1 calc R U . . .
H6C H 0.297241 0.190619 0.464384 0.123 Uiso 1 1 calc R U . . .
C8 C 0.6203(10) 0.395(2) 0.4034(5) 0.076(5) Uani 1 1 d . . . . .
H8A H 0.644440 0.298498 0.399727 0.113 Uiso 1 1 calc R U . . .
H8B H 0.612437 0.445426 0.376825 0.113 Uiso 1 1 calc R U . . .
H8C H 0.661677 0.449877 0.422888 0.113 Uiso 1 1 calc R U . . .
C10 C 0.3383(13) 0.528(2) 0.4727(5) 0.078(5) Uani 1 1 d . . . . .
H10A H 0.344527 0.630981 0.466323 0.118 Uiso 1 1 calc R U . . .
H10B H 0.277845 0.496346 0.462839 0.118 Uiso 1 1 calc R U . . .
H10C H 0.349927 0.513947 0.502485 0.118 Uiso 1 1 calc R U . . .
C18 C 0.5171(11) -0.0867(19) 0.3093(5) 0.066(4) Uani 1 1 d . . . . .
H18 H 0.535600 -0.173192 0.297261 0.079 Uiso 1 1 calc R U . . .
C17 C 0.5627(11) 0.0434(17) 0.3048(5) 0.061(4) Uani 1 1 d . . . . .
H17 H 0.612539 0.045341 0.289885 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4919(15) 0.661(2) 0.4238(7) 0.086(6) Uani 1 1 d . . . . .
H9A H 0.442926 0.717258 0.432500 0.129 Uiso 1 1 calc R U . . .
H9B H 0.547605 0.687316 0.440438 0.129 Uiso 1 1 calc R U . . .
H9C H 0.496736 0.680218 0.394710 0.129 Uiso 1 1 calc R U . . .
C14 C 0.2369(11) 0.2775(18) 0.2451(5) 0.063(4) Uani 1 1 d . . . . .
H14 H 0.188259 0.228325 0.230199 0.076 Uiso 1 1 calc R U . . .
C7 C 0.5387(12) 0.102(2) 0.4372(6) 0.077(5) Uani 1 1 d . . . . .
H7A H 0.498934 0.032105 0.447947 0.116 Uiso 1 1 calc R U . . .
H7B H 0.551207 0.071869 0.409855 0.116 Uiso 1 1 calc R U . . .
H7C H 0.594417 0.107803 0.455762 0.116 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 '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
N2 Ta1 N1 72.3(4) . . ?
N2 Ta1 C1 148.8(4) . . ?
N1 Ta1 C1 76.5(4) . . ?
N2 Ta1 S3 83.4(3) . . ?
N1 Ta1 S3 134.3(3) . . ?
C1 Ta1 S3 119.4(3) . . ?
N2 Ta1 C2 139.3(4) . . ?
N1 Ta1 C2 82.8(5) . . ?
C1 Ta1 C2 33.3(5) . . ?
S3 Ta1 C2 135.3(4) . . ?
N2 Ta1 C3 142.4(5) . . ?
N1 Ta1 C3 115.2(5) . . ?
C1 Ta1 C3 55.1(5) . . ?
S3 Ta1 C3 107.8(4) . . ?
C2 Ta1 C3 33.1(5) . . ?
N2 Ta1 S4 77.4(3) . . ?
N1 Ta1 S4 148.0(3) . . ?
C1 Ta1 S4 133.3(4) . . ?
S3 Ta1 S4 49.31(14) . . ?
C2 Ta1 S4 115.4(4) . . ?
C3 Ta1 S4 83.4(4) . . ?
N2 Ta1 C5 162.3(4) . . ?
N1 Ta1 C5 105.1(5) . . ?
C1 Ta1 C5 33.6(5) . . ?
S3 Ta1 C5 86.7(3) . . ?
C2 Ta1 C5 55.2(5) . . ?
C3 Ta1 C5 55.0(5) . . ?
S4 Ta1 C5 106.9(4) . . ?
N2 Ta1 C4 156.5(4) . . ?
N1 Ta1 C4 130.8(4) . . ?
C1 Ta1 C4 54.5(5) . . ?
S3 Ta1 C4 80.9(4) . . ?
C2 Ta1 C4 54.4(5) . . ?
C3 Ta1 C4 32.9(5) . . ?
S4 Ta1 C4 79.2(4) . . ?
C5 Ta1 C4 32.6(5) . . ?
N2 Ta1 S1 82.7(3) . . ?
N1 Ta1 S1 62.7(3) . . ?
C1 Ta1 S1 82.6(4) . . ?
S3 Ta1 S1 76.49(13) . . ?
C2 Ta1 S1 114.0(4) . . ?
C3 Ta1 S1 134.4(4) . . ?
S4 Ta1 S1 123.57(13) . . ?
C5 Ta1 S1 80.7(4) . . ?
C4 Ta1 S1 110.2(4) . . ?
N2 Ta1 S2 63.3(3) . . ?
N1 Ta1 S2 78.6(3) . . ?
C1 Ta1 S2 111.2(3) . . ?
S3 Ta1 S2 123.79(13) . . ?
C2 Ta1 S2 80.9(4) . . ?
C3 Ta1 S2 81.6(4) . . ?
S4 Ta1 S2 78.69(12) . . ?
C5 Ta1 S2 134.2(3) . . ?
C4 Ta1 S2 112.5(4) . . ?
S1 Ta1 S2 134.97(11) . . ?
C20 S1 Ta1 83.3(5) . . ?
C11 S2 Ta1 81.1(5) . . ?
S4 S3 Ta1 65.68(14) . . ?
S3 S4 Ta1 65.02(14) . . ?
C20 N1 C16 118.2(12) . . ?
C20 N1 Ta1 104.2(8) . . ?
C16 N1 Ta1 137.5(10) . . ?
C15 N2 C11 119.3(13) . . ?
C15 N2 Ta1 135.7(10) . . ?
C11 N2 Ta1 105.0(9) . . ?
C2 C1 C5 107.9(13) . . ?
C2 C1 C7 127.1(14) . . ?
C5 C1 C7 123.9(14) . . ?
C2 C1 Ta1 73.6(8) . . ?
C5 C1 Ta1 74.3(8) . . ?
C7 C1 Ta1 127.3(11) . . ?
N2 C11 C12 121.0(13) . . ?
N2 C11 S2 110.5(10) . . ?
C12 C11 S2 128.5(11) . . ?
C13 C12 C11 118.9(14) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N1 C16 C17 122.0(14) . . ?
N1 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C4 C5 C1 107.3(13) . . ?
C4 C5 C6 126.0(15) . . ?
C1 C5 C6 126.5(15) . . ?
C4 C5 Ta1 74.9(8) . . ?
C1 C5 Ta1 72.1(8) . . ?
C6 C5 Ta1 123.2(11) . . ?
C20 C19 C18 118.4(15) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C5 C4 C3 108.5(13) . . ?
C5 C4 C10 125.4(15) . . ?
C3 C4 C10 125.8(16) . . ?
C5 C4 Ta1 72.5(8) . . ?
C3 C4 Ta1 71.5(8) . . ?
C10 C4 Ta1 126.6(11) . . ?
C2 C3 C4 107.9(13) . . ?
C2 C3 C9 126.1(15) . . ?
C4 C3 C9 125.3(16) . . ?
C2 C3 Ta1 73.4(8) . . ?
C4 C3 Ta1 75.5(9) . . ?
C9 C3 Ta1 124.8(12) . . ?
C12 C13 C14 120.0(14) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
N2 C15 C14 121.6(15) . . ?
N2 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C3 C2 C1 108.2(12) . . ?
C3 C2 C8 126.6(15) . . ?
C1 C2 C8 124.6(15) . . ?
C3 C2 Ta1 73.5(8) . . ?
C1 C2 Ta1 73.1(8) . . ?
C8 C2 Ta1 125.7(11) . . ?
N1 C20 C19 122.6(14) . . ?
N1 C20 S1 109.8(10) . . ?
C19 C20 S1 127.6(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C18 C19 119.1(14) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C16 C17 C18 119.8(14) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C14 C13 119.3(15) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ta1 N2 2.223(12) . ?
Ta1 N1 2.290(11) . ?
Ta1 C1 2.463(13) . ?
Ta1 S3 2.466(3) . ?
Ta1 C2 2.469(14) . ?
Ta1 C3 2.471(14) . ?
Ta1 S4 2.479(4) . ?
Ta1 C5 2.492(14) . ?
Ta1 C4 2.522(14) . ?
Ta1 S1 2.564(4) . ?
Ta1 S2 2.596(3) . ?
S1 C20 1.743(15) . ?
S2 C11 1.731(15) . ?
S3 S4 2.063(6) . ?
N1 C20 1.346(17) . ?
N1 C16 1.350(18) . ?
N2 C15 1.354(18) . ?
N2 C11 1.358(17) . ?
C1 C2 1.41(2) . ?
C1 C5 1.43(2) . ?
C1 C7 1.49(2) . ?
C11 C12 1.39(2) . ?
C12 C13 1.37(2) . ?
C12 H12 0.9300 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9300 . ?
C5 C4 1.41(2) . ?
C5 C6 1.49(2) . ?
C19 C20 1.38(2) . ?
C19 C18 1.38(2) . ?
C19 H19 0.9300 . ?
C4 C3 1.42(2) . ?
C4 C10 1.50(2) . ?
C3 C2 1.41(2) . ?
C3 C9 1.50(2) . ?
C13 C14 1.38(2) . ?
C13 H13 0.9300 . ?
C15 C14 1.37(2) . ?
C15 H15 0.9300 . ?
C2 C8 1.50(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C18 C17 1.38(2) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
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
C15 N2 C11 C12 -1.5(18) . . . . ?
Ta1 N2 C11 C12 177.1(10) . . . . ?
C15 N2 C11 S2 177.9(10) . . . . ?
Ta1 N2 C11 S2 -3.5(9) . . . . ?
Ta1 S2 C11 N2 2.9(8) . . . . ?
Ta1 S2 C11 C12 -177.8(13) . . . . ?
N2 C11 C12 C13 2(2) . . . . ?
S2 C11 C12 C13 -177.7(11) . . . . ?
C20 N1 C16 C17 -1(2) . . . . ?
Ta1 N1 C16 C17 -176.2(11) . . . . ?
C2 C1 C5 C4 -0.7(16) . . . . ?
C7 C1 C5 C4 168.0(14) . . . . ?
Ta1 C1 C5 C4 -67.2(10) . . . . ?
C2 C1 C5 C6 -175.0(15) . . . . ?
C7 C1 C5 C6 -6(2) . . . . ?
Ta1 C1 C5 C6 118.5(16) . . . . ?
C2 C1 C5 Ta1 66.5(10) . . . . ?
C7 C1 C5 Ta1 -124.8(15) . . . . ?
C1 C5 C4 C3 2.5(16) . . . . ?
C6 C5 C4 C3 176.8(15) . . . . ?
Ta1 C5 C4 C3 -62.9(10) . . . . ?
C1 C5 C4 C10 -171.7(15) . . . . ?
C6 C5 C4 C10 3(3) . . . . ?
Ta1 C5 C4 C10 122.9(16) . . . . ?
C1 C5 C4 Ta1 65.3(10) . . . . ?
C6 C5 C4 Ta1 -120.3(16) . . . . ?
C5 C4 C3 C2 -3.3(17) . . . . ?
C10 C4 C3 C2 170.9(15) . . . . ?
Ta1 C4 C3 C2 -66.8(10) . . . . ?
C5 C4 C3 C9 -173.9(16) . . . . ?
C10 C4 C3 C9 0(3) . . . . ?
Ta1 C4 C3 C9 122.6(16) . . . . ?
C5 C4 C3 Ta1 63.5(11) . . . . ?
C10 C4 C3 Ta1 -122.3(16) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C11 N2 C15 C14 0(2) . . . . ?
Ta1 N2 C15 C14 -177.8(11) . . . . ?
C4 C3 C2 C1 2.9(17) . . . . ?
C9 C3 C2 C1 173.3(15) . . . . ?
Ta1 C3 C2 C1 -65.4(10) . . . . ?
C4 C3 C2 C8 -169.1(15) . . . . ?
C9 C3 C2 C8 1(3) . . . . ?
Ta1 C3 C2 C8 122.6(16) . . . . ?
C4 C3 C2 Ta1 68.3(10) . . . . ?
C9 C3 C2 Ta1 -121.2(16) . . . . ?
C5 C1 C2 C3 -1.3(16) . . . . ?
C7 C1 C2 C3 -169.6(14) . . . . ?
Ta1 C1 C2 C3 65.7(10) . . . . ?
C5 C1 C2 C8 170.9(14) . . . . ?
C7 C1 C2 C8 3(2) . . . . ?
Ta1 C1 C2 C8 -122.1(15) . . . . ?
C5 C1 C2 Ta1 -67.0(10) . . . . ?
C7 C1 C2 Ta1 124.8(15) . . . . ?
C16 N1 C20 C19 1(2) . . . . ?
Ta1 N1 C20 C19 177.5(13) . . . . ?
C16 N1 C20 S1 -177.6(11) . . . . ?
Ta1 N1 C20 S1 -0.6(10) . . . . ?
C18 C19 C20 N1 0(2) . . . . ?
C18 C19 C20 S1 177.3(12) . . . . ?
Ta1 S1 C20 N1 0.5(9) . . . . ?
Ta1 S1 C20 C19 -177.5(15) . . . . ?
C20 C19 C18 C17 0(2) . . . . ?
N1 C16 C17 C18 0(2) . . . . ?
C19 C18 C17 C16 0(3) . . . . ?
N2 C15 C14 C13 1(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
