#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/48/7014871.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_7014871
loop_
_publ_author_name
'Zhang, Furen'
'Song, Haibin'
'Zi, Guofu'
_publ_section_title
;
 Synthesis and catalytic activity of group 5 metal amides with chiral
 biaryldiamine-based ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1547
_journal_page_last               1566
_journal_paper_doi               10.1039/c0dt01229g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C38 H52 N5 O4 S2 Ta'
_chemical_formula_sum            'C38 H52 N5 O4 S2 Ta'
_chemical_formula_weight         887.92
_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                 113.3250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1810(16)
_cell_length_b                   16.0520(18)
_cell_length_c                   17.371(2)
_cell_measurement_reflns_used    5069
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      72.20
_cell_measurement_theta_min      27.50
_cell_volume                     3887.1(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD camera'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40234
_diffrn_reflns_theta_full        72.26
_diffrn_reflns_theta_max         72.26
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.583
_exptl_absorpt_correction_T_max  0.3837
_exptl_absorpt_correction_T_min  0.3253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.986
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+1.7090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                7251
_reflns_number_total             7532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01229G.TXT
_cod_data_source_block           compound21
_cod_original_cell_volume        3887.1(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014871
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 0.180395(8) 0.495767(6) 0.276758(7) 0.01228(6) Uani 1 1 d . . .
S1 S 0.37417(4) 0.55598(4) 0.25466(4) 0.01496(12) Uani 1 1 d . . .
S2 S 0.08723(4) 0.29706(4) 0.22758(4) 0.01663(13) Uani 1 1 d . . .
O1 O 0.30467(13) 0.60663(11) 0.19095(11) 0.0194(4) Uani 1 1 d . . .
O2 O 0.42995(13) 0.59675(11) 0.33237(11) 0.0208(4) Uani 1 1 d . . .
O3 O 0.02702(13) 0.33243(12) 0.26561(12) 0.0232(4) Uani 1 1 d . . .
O4 O 0.14768(14) 0.22905(11) 0.27208(12) 0.0222(4) Uani 1 1 d . . .
N1 N 0.31339(15) 0.47771(14) 0.26759(13) 0.0140(4) Uani 1 1 d . . .
N2 N 0.15088(14) 0.37119(13) 0.21096(13) 0.0143(4) Uani 1 1 d . . .
N3 N 0.15796(16) 0.45207(14) 0.37148(14) 0.0198(5) Uani 1 1 d . . .
N4 N 0.07308(15) 0.55038(14) 0.18845(13) 0.0174(4) Uani 1 1 d . . .
N5 N 0.21761(16) 0.60534(14) 0.33670(14) 0.0199(5) Uani 1 1 d . . .
C1 C 0.35186(17) 0.33002(16) 0.29517(16) 0.0158(5) Uani 1 1 d . . .
C2 C 0.36287(17) 0.41190(15) 0.32607(16) 0.0153(5) Uani 1 1 d . . .
C3 C 0.41314(18) 0.42887(17) 0.41116(16) 0.0187(5) Uani 1 1 d . . .
H3A H 0.4197 0.4845 0.4313 0.022 Uiso 1 1 calc R . .
C4 C 0.45356(19) 0.36315(18) 0.46611(17) 0.0224(5) Uani 1 1 d . . .
H4A H 0.4895 0.3738 0.5240 0.027 Uiso 1 1 calc R . .
C5 C 0.44133(19) 0.28215(18) 0.43623(17) 0.0217(5) Uani 1 1 d . . .
H5A H 0.4691 0.2378 0.4744 0.026 Uiso 1 1 calc R . .
C6 C 0.38925(18) 0.26376(16) 0.35149(17) 0.0186(5) Uani 1 1 d . . .
C7 C 0.3714(2) 0.17388(17) 0.32511(19) 0.0262(6) Uani 1 1 d . . .
H7A H 0.3234 0.1506 0.3436 0.039 Uiso 1 1 calc R . .
H7B H 0.4314 0.1424 0.3506 0.039 Uiso 1 1 calc R . .
H7C H 0.3479 0.1701 0.2639 0.039 Uiso 1 1 calc R . .
C8 C 0.30011(18) 0.31823(15) 0.20268(16) 0.0162(5) Uani 1 1 d . . .
C9 C 0.20315(18) 0.34193(15) 0.16248(16) 0.0149(5) Uani 1 1 d . . .
C10 C 0.15768(19) 0.33815(16) 0.07557(16) 0.0185(5) Uani 1 1 d . . .
H10 H 0.0931 0.3563 0.0485 0.022 Uiso 1 1 calc R . .
C11 C 0.2058(2) 0.30810(17) 0.02810(17) 0.0225(6) Uani 1 1 d . . .
H11 H 0.1738 0.3043 -0.0311 0.027 Uiso 1 1 calc R . .
C12 C 0.3008(2) 0.28365(17) 0.06740(17) 0.0223(6) Uani 1 1 d . . .
H12 H 0.3331 0.2622 0.0347 0.027 Uiso 1 1 calc R . .
C13 C 0.34990(19) 0.29001(15) 0.15430(17) 0.0188(5) Uani 1 1 d . . .
C14 C 0.4553(2) 0.26956(18) 0.19418(19) 0.0257(6) Uani 1 1 d . . .
H14A H 0.4795 0.2599 0.1503 0.039 Uiso 1 1 calc R . .
H14B H 0.4649 0.2193 0.2286 0.039 Uiso 1 1 calc R . .
H14C H 0.4902 0.3162 0.2296 0.039 Uiso 1 1 calc R . .
C15 C 0.4552(2) 0.51100(16) 0.21449(19) 0.0173(5) Uani 1 1 d . . .
C16 C 0.4195(2) 0.48895(16) 0.1292(2) 0.0194(6) Uani 1 1 d . . .
C17 C 0.4826(2) 0.45501(18) 0.09678(18) 0.0239(6) Uani 1 1 d . . .
H17 H 0.4588 0.4402 0.0392 0.029 Uiso 1 1 calc R . .
C18 C 0.5782(2) 0.44241(19) 0.1461(2) 0.0298(7) Uani 1 1 d . . .
C19 C 0.6120(2) 0.46511(19) 0.2301(2) 0.0281(6) Uani 1 1 d . . .
H19 H 0.6781 0.4569 0.2640 0.034 Uiso 1 1 calc R . .
C20 C 0.5536(2) 0.49941(15) 0.2673(2) 0.0215(6) Uani 1 1 d . . .
C21 C 0.3163(2) 0.49984(16) 0.0687(2) 0.0218(6) Uani 1 1 d . . .
H21A H 0.3024 0.5593 0.0573 0.033 Uiso 1 1 calc R . .
H21B H 0.2738 0.4766 0.0934 0.033 Uiso 1 1 calc R . .
H21C H 0.3058 0.4707 0.0162 0.033 Uiso 1 1 calc R . .
C22 C 0.6439(3) 0.4030(2) 0.1103(3) 0.0463(9) Uani 1 1 d . . .
H22A H 0.6580 0.3456 0.1305 0.069 Uiso 1 1 calc R . .
H22B H 0.7038 0.4348 0.1281 0.069 Uiso 1 1 calc R . .
H22C H 0.6126 0.4030 0.0489 0.069 Uiso 1 1 calc R . .
C23 C 0.6017(2) 0.5217(2) 0.3590(2) 0.0322(7) Uani 1 1 d . . .
H23A H 0.6670 0.4991 0.3821 0.048 Uiso 1 1 calc R . .
H23B H 0.5651 0.4979 0.3892 0.048 Uiso 1 1 calc R . .
H23C H 0.6043 0.5824 0.3652 0.048 Uiso 1 1 calc R . .
C24 C 0.00971(19) 0.25874(17) 0.12614(17) 0.0215(5) Uani 1 1 d . . .
C25 C 0.0325(2) 0.18600(18) 0.09184(18) 0.0266(6) Uani 1 1 d . . .
C26 C -0.0306(3) 0.1616(2) 0.01223(19) 0.0342(7) Uani 1 1 d . . .
H26 H -0.0162 0.1127 -0.0113 0.041 Uiso 1 1 calc R . .
C27 C -0.1134(3) 0.2051(2) -0.03437(19) 0.0405(9) Uani 1 1 d . . .
C28 C -0.1333(2) 0.2770(2) 0.0003(2) 0.0359(8) Uani 1 1 d . . .
H28 H -0.1896 0.3079 -0.0310 0.043 Uiso 1 1 calc R . .
C29 C -0.0731(2) 0.30535(18) 0.07957(18) 0.0254(6) Uani 1 1 d . . .
C30 C 0.1214(2) 0.13318(19) 0.1334(2) 0.0326(7) Uani 1 1 d . . .
H30A H 0.1215 0.0879 0.0956 0.049 Uiso 1 1 calc R . .
H30B H 0.1217 0.1097 0.1856 0.049 Uiso 1 1 calc R . .
H30C H 0.1787 0.1678 0.1460 0.049 Uiso 1 1 calc R . .
C31 C -0.1804(4) 0.1744(3) -0.1195(2) 0.0690(16) Uani 1 1 d . . .
H31A H -0.1444 0.1660 -0.1549 0.103 Uiso 1 1 calc R . .
H31B H -0.2311 0.2157 -0.1456 0.103 Uiso 1 1 calc R . .
H31C H -0.2093 0.1215 -0.1134 0.103 Uiso 1 1 calc R . .
C32 C -0.1012(2) 0.3855(2) 0.1096(2) 0.0325(7) Uani 1 1 d . . .
H32A H -0.1486 0.4151 0.0618 0.049 Uiso 1 1 calc R . .
H32B H -0.0443 0.4206 0.1360 0.049 Uiso 1 1 calc R . .
H32C H -0.1289 0.3728 0.1505 0.049 Uiso 1 1 calc R . .
C33 C 0.0876(3) 0.4901(2) 0.3987(2) 0.0338(8) Uani 1 1 d . . .
H33A H 0.0315 0.4535 0.3837 0.051 Uiso 1 1 calc R . .
H33B H 0.0677 0.5441 0.3710 0.051 Uiso 1 1 calc R . .
H33C H 0.1163 0.4980 0.4596 0.051 Uiso 1 1 calc R . .
C34 C 0.2011(2) 0.37842(17) 0.42150(17) 0.0218(5) Uani 1 1 d . . .
H34A H 0.2408 0.3953 0.4791 0.033 Uiso 1 1 calc R . .
H34B H 0.2412 0.3498 0.3973 0.033 Uiso 1 1 calc R . .
H34C H 0.1504 0.3407 0.4216 0.033 Uiso 1 1 calc R . .
C35 C -0.0010(2) 0.60510(19) 0.19370(19) 0.0281(6) Uani 1 1 d . . .
H35A H 0.0008 0.6586 0.1672 0.042 Uiso 1 1 calc R . .
H35B H 0.0104 0.6142 0.2527 0.042 Uiso 1 1 calc R . .
H35C H -0.0641 0.5792 0.1647 0.042 Uiso 1 1 calc R . .
C36 C 0.0692(2) 0.54337(18) 0.10374(17) 0.0229(6) Uani 1 1 d . . .
H36A H 0.0082 0.5180 0.0674 0.034 Uiso 1 1 calc R . .
H36B H 0.1224 0.5085 0.1042 0.034 Uiso 1 1 calc R . .
H36C H 0.0745 0.5989 0.0826 0.034 Uiso 1 1 calc R . .
C37 C 0.2706(2) 0.6143(2) 0.42730(19) 0.0307(7) Uani 1 1 d . . .
H37A H 0.3354 0.6347 0.4389 0.046 Uiso 1 1 calc R . .
H37B H 0.2744 0.5602 0.4545 0.046 Uiso 1 1 calc R . .
H37C H 0.2373 0.6542 0.4492 0.046 Uiso 1 1 calc R . .
C38 C 0.2082(2) 0.68692(17) 0.2971(2) 0.0283(6) Uani 1 1 d . . .
H38A H 0.1743 0.7248 0.3203 0.042 Uiso 1 1 calc R . .
H38B H 0.1719 0.6814 0.2365 0.042 Uiso 1 1 calc R . .
H38C H 0.2721 0.7093 0.3081 0.042 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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
N3 Ta1 N4 117.24(9) . . ?
N3 Ta1 N5 89.12(9) . . ?
N4 Ta1 N5 89.43(9) . . ?
N3 Ta1 N1 120.65(9) . . ?
N4 Ta1 N1 122.00(9) . . ?
N5 Ta1 N1 94.50(9) . . ?
N3 Ta1 N2 92.46(8) . . ?
N4 Ta1 N2 93.63(8) . . ?
N5 Ta1 N2 175.45(8) . . ?
N1 Ta1 N2 81.02(8) . . ?
O2 S1 O1 116.43(11) . . ?
O2 S1 N1 112.20(11) . . ?
O1 S1 N1 105.01(11) . . ?
O2 S1 C15 108.07(13) . . ?
O1 S1 C15 109.61(12) . . ?
N1 S1 C15 104.91(12) . . ?
O4 S2 O3 116.01(12) . . ?
O4 S2 N2 110.65(11) . . ?
O3 S2 N2 108.79(11) . . ?
O4 S2 C24 107.34(12) . . ?
O3 S2 C24 107.26(12) . . ?
N2 S2 C24 106.29(11) . . ?
C2 N1 S1 119.61(16) . . ?
C2 N1 Ta1 107.04(14) . . ?
S1 N1 Ta1 121.14(12) . . ?
C9 N2 S2 111.52(16) . . ?
C9 N2 Ta1 122.55(15) . . ?
S2 N2 Ta1 124.74(11) . . ?
C34 N3 C33 111.0(2) . . ?
C34 N3 Ta1 127.56(17) . . ?
C33 N3 Ta1 121.32(18) . . ?
C36 N4 C35 112.8(2) . . ?
C36 N4 Ta1 116.61(17) . . ?
C35 N4 Ta1 130.31(18) . . ?
C38 N5 C37 109.1(2) . . ?
C38 N5 Ta1 125.94(18) . . ?
C37 N5 Ta1 124.47(19) . . ?
C6 C1 C2 119.2(2) . . ?
C6 C1 C8 123.3(2) . . ?
C2 C1 C8 117.5(2) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 N1 120.9(2) . . ?
C1 C2 N1 117.6(2) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 118.8(2) . . ?
C1 C6 C7 122.7(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 119.5(2) . . ?
C9 C8 C1 120.0(2) . . ?
C13 C8 C1 120.3(2) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 N2 119.7(2) . . ?
C8 C9 N2 120.4(2) . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 119.0(2) . . ?
C12 C13 C14 119.7(2) . . ?
C8 C13 C14 121.2(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.9(3) . . ?
C16 C15 S1 118.4(2) . . ?
C20 C15 S1 120.7(2) . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 C21 116.9(3) . . ?
C15 C16 C21 124.3(3) . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 C22 120.7(3) . . ?
C19 C18 C22 120.9(3) . . ?
C18 C19 C20 123.3(3) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C15 116.8(3) . . ?
C19 C20 C23 116.7(3) . . ?
C15 C20 C23 126.5(3) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 120.5(3) . . ?
C29 C24 S2 118.0(2) . . ?
C25 C24 S2 121.4(2) . . ?
C26 C25 C24 117.7(3) . . ?
C26 C25 C30 116.7(3) . . ?
C24 C25 C30 125.6(3) . . ?
C27 C26 C25 123.2(3) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C26 C27 C28 118.0(3) . . ?
C26 C27 C31 120.8(4) . . ?
C28 C27 C31 121.3(4) . . ?
C27 C28 C29 122.0(3) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C24 118.7(3) . . ?
C28 C29 C32 117.0(3) . . ?
C24 C29 C32 124.2(3) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 N3 1.939(2) . ?
Ta1 N4 1.948(2) . ?
Ta1 N5 2.008(2) . ?
Ta1 N1 2.107(2) . ?
Ta1 N2 2.258(2) . ?
S1 O2 1.4361(19) . ?
S1 O1 1.4403(18) . ?
S1 N1 1.626(2) . ?
S1 C15 1.789(3) . ?
S2 O4 1.4386(19) . ?
S2 O3 1.4396(19) . ?
S2 N2 1.629(2) . ?
S2 C24 1.796(3) . ?
N1 C2 1.452(3) . ?
N2 C9 1.445(3) . ?
N3 C34 1.460(3) . ?
N3 C33 1.462(4) . ?
N4 C36 1.454(3) . ?
N4 C35 1.458(3) . ?
N5 C38 1.459(4) . ?
N5 C37 1.464(4) . ?
C1 C6 1.404(4) . ?
C1 C2 1.404(3) . ?
C1 C8 1.495(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.392(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.505(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.409(4) . ?
C8 C13 1.409(4) . ?
C9 C10 1.391(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.507(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.407(4) . ?
C15 C20 1.422(4) . ?
C16 C17 1.399(4) . ?
C16 C21 1.511(4) . ?
C17 C18 1.378(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(5) . ?
C18 C22 1.508(4) . ?
C19 C20 1.400(4) . ?
C19 H19 0.9500 . ?
C20 C23 1.509(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.411(4) . ?
C24 C25 1.415(4) . ?
C25 C26 1.391(4) . ?
C25 C30 1.514(5) . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(5) . ?
C27 C31 1.508(4) . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C32 1.512(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
O2 S1 N1 C2 -55.0(2) . . . . ?
O1 S1 N1 C2 177.64(18) . . . . ?
C15 S1 N1 C2 62.1(2) . . . . ?
O2 S1 N1 Ta1 82.52(15) . . . . ?
O1 S1 N1 Ta1 -44.86(15) . . . . ?
C15 S1 N1 Ta1 -160.39(14) . . . . ?
N3 Ta1 N1 C2 16.07(19) . . . . ?
N4 Ta1 N1 C2 -160.13(15) . . . . ?
N5 Ta1 N1 C2 107.72(16) . . . . ?
N2 Ta1 N1 C2 -71.45(16) . . . . ?
N3 Ta1 N1 S1 -126.02(13) . . . . ?
N4 Ta1 N1 S1 57.78(17) . . . . ?
N5 Ta1 N1 S1 -34.37(14) . . . . ?
N2 Ta1 N1 S1 146.46(14) . . . . ?
O4 S2 N2 C9 59.4(2) . . . . ?
O3 S2 N2 C9 -172.07(17) . . . . ?
C24 S2 N2 C9 -56.9(2) . . . . ?
O4 S2 N2 Ta1 -108.38(14) . . . . ?
O3 S2 N2 Ta1 20.18(17) . . . . ?
C24 S2 N2 Ta1 135.39(14) . . . . ?
N3 Ta1 N2 C9 -143.31(19) . . . . ?
N4 Ta1 N2 C9 99.18(19) . . . . ?
N5 Ta1 N2 C9 -33.1(11) . . . . ?
N1 Ta1 N2 C9 -22.66(18) . . . . ?
N3 Ta1 N2 S2 23.15(14) . . . . ?
N4 Ta1 N2 S2 -94.36(14) . . . . ?
N5 Ta1 N2 S2 133.4(10) . . . . ?
N1 Ta1 N2 S2 143.80(15) . . . . ?
N4 Ta1 N3 C34 147.2(2) . . . . ?
N5 Ta1 N3 C34 -123.9(2) . . . . ?
N1 Ta1 N3 C34 -29.2(3) . . . . ?
N2 Ta1 N3 C34 51.8(2) . . . . ?
N4 Ta1 N3 C33 -29.4(3) . . . . ?
N5 Ta1 N3 C33 59.5(3) . . . . ?
N1 Ta1 N3 C33 154.2(2) . . . . ?
N2 Ta1 N3 C33 -124.8(2) . . . . ?
N3 Ta1 N4 C36 -148.24(18) . . . . ?
N5 Ta1 N4 C36 123.0(2) . . . . ?
N1 Ta1 N4 C36 28.1(2) . . . . ?
N2 Ta1 N4 C36 -53.59(19) . . . . ?
N3 Ta1 N4 C35 38.5(3) . . . . ?
N5 Ta1 N4 C35 -50.2(3) . . . . ?
N1 Ta1 N4 C35 -145.2(2) . . . . ?
N2 Ta1 N4 C35 133.2(2) . . . . ?
N3 Ta1 N5 C38 -152.2(2) . . . . ?
N4 Ta1 N5 C38 -34.9(2) . . . . ?
N1 Ta1 N5 C38 87.1(2) . . . . ?
N2 Ta1 N5 C38 97.4(10) . . . . ?
N3 Ta1 N5 C37 36.6(2) . . . . ?
N4 Ta1 N5 C37 153.8(2) . . . . ?
N1 Ta1 N5 C37 -84.1(2) . . . . ?
N2 Ta1 N5 C37 -73.8(11) . . . . ?
C6 C1 C2 C3 2.3(4) . . . . ?
C8 C1 C2 C3 -177.7(2) . . . . ?
C6 C1 C2 N1 -172.7(2) . . . . ?
C8 C1 C2 N1 7.3(3) . . . . ?
S1 N1 C2 C3 61.1(3) . . . . ?
Ta1 N1 C2 C3 -81.7(2) . . . . ?
S1 N1 C2 C1 -123.9(2) . . . . ?
Ta1 N1 C2 C1 93.3(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
N1 C2 C3 C4 175.3(2) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C1 2.6(4) . . . . ?
C4 C5 C6 C7 -174.5(3) . . . . ?
C2 C1 C6 C5 -3.7(4) . . . . ?
C8 C1 C6 C5 176.3(2) . . . . ?
C2 C1 C6 C7 173.2(2) . . . . ?
C8 C1 C6 C7 -6.8(4) . . . . ?
C6 C1 C8 C9 117.2(3) . . . . ?
C2 C1 C8 C9 -62.8(3) . . . . ?
C6 C1 C8 C13 -68.2(3) . . . . ?
C2 C1 C8 C13 111.9(3) . . . . ?
C13 C8 C9 C10 -0.7(4) . . . . ?
C1 C8 C9 C10 174.0(2) . . . . ?
C13 C8 C9 N2 -179.9(2) . . . . ?
C1 C8 C9 N2 -5.2(3) . . . . ?
S2 N2 C9 C10 83.2(2) . . . . ?
Ta1 N2 C9 C10 -108.7(2) . . . . ?
S2 N2 C9 C8 -97.6(2) . . . . ?
Ta1 N2 C9 C8 70.5(3) . . . . ?
C8 C9 C10 C11 2.6(4) . . . . ?
N2 C9 C10 C11 -178.2(2) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C11 C12 C13 C8 3.0(4) . . . . ?
C11 C12 C13 C14 -174.9(2) . . . . ?
C9 C8 C13 C12 -2.0(4) . . . . ?
C1 C8 C13 C12 -176.8(2) . . . . ?
C9 C8 C13 C14 175.8(2) . . . . ?
C1 C8 C13 C14 1.1(4) . . . . ?
O2 S1 C15 C16 -161.9(2) . . . . ?
O1 S1 C15 C16 -34.1(2) . . . . ?
N1 S1 C15 C16 78.2(2) . . . . ?
O2 S1 C15 C20 16.9(2) . . . . ?
O1 S1 C15 C20 144.7(2) . . . . ?
N1 S1 C15 C20 -103.0(2) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
S1 C15 C16 C17 179.0(2) . . . . ?
C20 C15 C16 C21 -179.5(2) . . . . ?
S1 C15 C16 C21 -0.7(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C21 C16 C17 C18 179.9(2) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C16 C17 C18 C22 177.9(3) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C22 C18 C19 C20 -177.9(3) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C18 C19 C20 C23 -179.3(3) . . . . ?
C16 C15 C20 C19 -0.2(4) . . . . ?
S1 C15 C20 C19 -178.9(2) . . . . ?
C16 C15 C20 C23 178.8(3) . . . . ?
S1 C15 C20 C23 0.0(4) . . . . ?
O4 S2 C24 C29 162.8(2) . . . . ?
O3 S2 C24 C29 37.4(2) . . . . ?
N2 S2 C24 C29 -78.8(2) . . . . ?
O4 S2 C24 C25 -19.9(2) . . . . ?
O3 S2 C24 C25 -145.3(2) . . . . ?
N2 S2 C24 C25 98.5(2) . . . . ?
C29 C24 C25 C26 -1.6(4) . . . . ?
S2 C24 C25 C26 -178.8(2) . . . . ?
C29 C24 C25 C30 176.7(3) . . . . ?
S2 C24 C25 C30 -0.5(4) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C30 C25 C26 C27 -178.1(3) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C25 C26 C27 C31 -178.5(3) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C31 C27 C28 C29 178.7(3) . . . . ?
C27 C28 C29 C24 -0.8(4) . . . . ?
C27 C28 C29 C32 178.6(3) . . . . ?
C25 C24 C29 C28 1.8(4) . . . . ?
S2 C24 C29 C28 179.1(2) . . . . ?
C25 C24 C29 C32 -177.5(3) . . . . ?
S2 C24 C29 C32 -0.2(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652786
