#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:56:53 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705235.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_7705235
loop_
_publ_author_name
'Sha, Fanrui'
'Shimizu, Emily A.'
'Slocumb, Hannah S.'
'Towell, Sydney E.'
'Zhen, Yi'
'Porter, Hanna Z.'
'Takase, Michael K.'
'Johnson, Adam R.'
_publ_section_title
;
 Catalytic intramolecular hydroamination of aminoallenes using titanium
 and tantalum complexes of sterically encumbered chiral sulfonamides.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12418
_journal_page_last               12431
_journal_paper_doi               10.1039/d0dt02557g
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C34 H40 F3 N4 O3 S Ta'
_chemical_formula_weight         822.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-06 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0894(10)
_cell_length_b                   11.9917(13)
_cell_length_c                   28.308(3)
_cell_measurement_reflns_used    9631
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.37
_cell_measurement_theta_min      2.23
_cell_volume                     3425.0(6)
_computing_cell_refinement       'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 KAPPA'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            73514
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.399
_diffrn_reflns_theta_min         1.439
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.326
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
; 
 Flack x determined using 6376 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         16612
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0035P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0430
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                15290
_reflns_number_total             16612
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02557g2.cif
_cod_data_source_block           D19050
_cod_depositor_comments
'Adding full bibliography for 7705232--7705236.cif.'
_cod_original_cell_volume        3424.9(6)
_cod_database_code               7705235
_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   0.287
_shelx_estimated_absorpt_t_max   0.556
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, 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
Ta1 Ta 0.00862(2) 0.61725(2) 0.17301(2) 0.01348(2) Uani 1 1 d . . . . .
O1 O 0.17473(15) 0.70178(16) 0.18062(6) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.2586(2) 0.7311(2) 0.14212(8) 0.0134(4) Uani 1 1 d . . . . .
C11 C 0.3398(2) 0.6282(2) 0.12766(8) 0.0156(4) Uani 1 1 d . . . . .
C12 C 0.3926(2) 0.6152(2) 0.08223(9) 0.0207(4) Uani 1 1 d . . . . .
H12 H 0.379055 0.671586 0.059174 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4649(3) 0.5200(2) 0.07062(10) 0.0276(6) Uani 1 1 d . . . . .
H13 H 0.500394 0.511654 0.039735 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4850(3) 0.4377(2) 0.10421(11) 0.0298(6) Uani 1 1 d . . . . .
H14 H 0.531684 0.371668 0.095977 0.036 Uiso 1 1 calc R U . . .
C15 C 0.4381(3) 0.4511(2) 0.14910(11) 0.0285(6) Uani 1 1 d . . . . .
H15 H 0.454928 0.395593 0.172299 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3656(2) 0.5458(2) 0.16092(10) 0.0218(5) Uani 1 1 d . . . . .
H16 H 0.333188 0.554215 0.192231 0.026 Uiso 1 1 calc R U . . .
C21 C 0.3517(2) 0.8249(2) 0.15802(9) 0.0162(4) Uani 1 1 d . . . . .
C22 C 0.4389(2) 0.8754(2) 0.12572(10) 0.0229(5) Uani 1 1 d . . . . .
H22 H 0.443624 0.848849 0.094154 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5175(3) 0.9635(2) 0.13979(12) 0.0311(6) Uani 1 1 d . . . . .
H23 H 0.574806 0.998060 0.117534 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5142(3) 1.0022(2) 0.18581(11) 0.0345(7) Uani 1 1 d . . . . .
H24 H 0.568723 1.063003 0.195061 0.041 Uiso 1 1 calc R U . . .
C25 C 0.4314(3) 0.9519(3) 0.21818(12) 0.0327(7) Uani 1 1 d . . . . .
H25 H 0.429158 0.977682 0.249910 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3507(2) 0.8631(2) 0.20426(10) 0.0233(5) Uani 1 1 d . . . . .
H26 H 0.294473 0.828383 0.226793 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1613(2) 0.76994(19) 0.10298(8) 0.0133(4) Uani 1 1 d . . . . .
H2 H 0.207132 0.770847 0.071653 0.016 Uiso 1 1 calc R U . . .
N1 N 0.05720(18) 0.68247(16) 0.10355(7) 0.0131(3) Uani 1 1 d . . . . .
S1 S -0.01895(6) 0.66217(5) 0.05421(2) 0.01772(11) Uani 1 1 d . . . . .
O2 O -0.13823(16) 0.60096(18) 0.06393(7) 0.0266(4) Uani 1 1 d . . . . .
O3 O -0.03044(19) 0.76506(15) 0.02802(6) 0.0260(4) Uani 1 1 d . . . . .
C41 C 0.0827(2) 0.5744(2) 0.01902(8) 0.0152(4) Uani 1 1 d . . . . .
C42 C 0.1752(2) 0.6197(2) -0.01149(8) 0.0210(4) Uani 1 1 d . . . . .
H42 H 0.186436 0.698260 -0.013464 0.025 Uiso 1 1 calc R U . . .
C43 C 0.2514(3) 0.5490(2) -0.03917(10) 0.0231(5) Uani 1 1 d . . . . .
H43 H 0.316074 0.579001 -0.059964 0.028 Uiso 1 1 calc R U . . .
C44 C 0.2335(2) 0.4355(2) -0.03660(10) 0.0189(5) Uani 1 1 d . . . . .
C47 C 0.3124(3) 0.3593(2) -0.06775(11) 0.0303(6) Uani 1 1 d D . . . .
F1 F 0.358(2) 0.4014(17) -0.1058(5) 0.039(2) Uani 0.54(3) 1 d D . P A 1
F2 F 0.2533(16) 0.2622(11) -0.0752(7) 0.064(4) Uani 0.54(3) 1 d D . P A 1
F3 F 0.4271(12) 0.3226(11) -0.0432(3) 0.0442(18) Uani 0.54(3) 1 d D . P A 1
F1B F 0.378(2) 0.4157(18) -0.1013(5) 0.029(2) Uani 0.46(3) 1 d D . P A 2
F2B F 0.2225(7) 0.2979(12) -0.0962(6) 0.042(3) Uani 0.46(3) 1 d D . P A 2
F3B F 0.3864(16) 0.2910(12) -0.0485(4) 0.042(3) Uani 0.46(3) 1 d D . P A 2
C45 C 0.1398(2) 0.3902(2) -0.00629(9) 0.0239(5) Uani 1 1 d . . . . .
H45 H 0.127676 0.311739 -0.004822 0.029 Uiso 1 1 calc R U . . .
C46 C 0.0647(2) 0.4596(2) 0.02162(10) 0.0222(5) Uani 1 1 d . . . . .
H46 H 0.000686 0.429142 0.042602 0.027 Uiso 1 1 calc R U . . .
C3 C 0.0989(2) 0.8847(2) 0.11312(8) 0.0159(4) Uani 1 1 d . . . . .
H3A H 0.007742 0.884799 0.100168 0.019 Uiso 1 1 calc R U . . .
H3B H 0.091555 0.893638 0.147793 0.019 Uiso 1 1 calc R U . . .
C31 C 0.1712(2) 0.9856(2) 0.09360(9) 0.0169(4) Uani 1 1 d . . . . .
C32 C 0.2105(3) 1.0727(2) 0.12263(10) 0.0216(5) Uani 1 1 d . . . . .
H32 H 0.193812 1.068346 0.155608 0.026 Uiso 1 1 calc R U . . .
C33 C 0.2739(3) 1.1665(2) 0.10444(12) 0.0272(6) Uani 1 1 d . . . . .
H33 H 0.299438 1.225536 0.124855 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2995(3) 1.1733(3) 0.05648(12) 0.0336(7) Uani 1 1 d . . . . .
H34 H 0.344275 1.236404 0.043956 0.040 Uiso 1 1 calc R U . . .
C35 C 0.2596(3) 1.0877(3) 0.02682(12) 0.0325(7) Uani 1 1 d . . . . .
H35 H 0.275838 1.092667 -0.006172 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1958(3) 0.9945(2) 0.04517(10) 0.0238(5) Uani 1 1 d . . . . .
H36 H 0.168732 0.936265 0.024570 0.029 Uiso 1 1 calc R U . . .
N2 N 0.0453(2) 0.56341(19) 0.23831(8) 0.0212(4) Uani 1 1 d . . . . .
C51 C -0.0128(4) 0.4616(2) 0.25834(11) 0.0381(7) Uani 1 1 d . . . . .
H51A H 0.055760 0.419566 0.275176 0.057 Uiso 1 1 calc R U . . .
H51B H -0.049270 0.415632 0.232845 0.057 Uiso 1 1 calc R U . . .
H51C H -0.083819 0.481753 0.280383 0.057 Uiso 1 1 calc R U . . .
C52 C 0.1236(3) 0.6195(3) 0.27436(11) 0.0434(8) Uani 1 1 d . . . . .
H52A H 0.066953 0.637374 0.301445 0.065 Uiso 1 1 calc R U . . .
H52B H 0.160793 0.688421 0.261323 0.065 Uiso 1 1 calc R U . . .
H52C H 0.195777 0.570427 0.284607 0.065 Uiso 1 1 calc R U . . .
N3 N -0.0453(2) 0.47033(18) 0.15079(8) 0.0232(5) Uani 1 1 d . . . . .
C53 C -0.1825(3) 0.4316(3) 0.14470(14) 0.0394(8) Uani 1 1 d . . . . .
H53A H -0.197208 0.411286 0.111585 0.059 Uiso 1 1 calc R U . . .
H53B H -0.243811 0.491413 0.153632 0.059 Uiso 1 1 calc R U . . .
H53C H -0.197938 0.366427 0.164828 0.059 Uiso 1 1 calc R U . . .
C54 C 0.0524(3) 0.3839(2) 0.14107(10) 0.0294(5) Uani 1 1 d . . . . .
H54A H 0.057926 0.333058 0.168110 0.044 Uiso 1 1 calc R U . . .
H54B H 0.139186 0.418372 0.135691 0.044 Uiso 1 1 calc R U . . .
H54C H 0.025907 0.342053 0.112872 0.044 Uiso 1 1 calc R U . . .
N4 N -0.1550(2) 0.6979(2) 0.18810(9) 0.0205(5) Uani 1 1 d . . . . .
C55 C -0.2322(3) 0.7634(3) 0.15349(11) 0.0308(7) Uani 1 1 d . . . . .
H55A H -0.323957 0.736618 0.153011 0.046 Uiso 1 1 calc R U . . .
H55B H -0.193020 0.754630 0.122029 0.046 Uiso 1 1 calc R U . . .
H55C H -0.230759 0.842262 0.162489 0.046 Uiso 1 1 calc R U . . .
C56 C -0.2210(3) 0.7051(3) 0.23457(12) 0.0431(9) Uani 1 1 d . . . . .
H56A H -0.238857 0.783385 0.242120 0.065 Uiso 1 1 calc R U . . .
H56B H -0.163183 0.672941 0.258841 0.065 Uiso 1 1 calc R U . . .
H56C H -0.304659 0.663641 0.233585 0.065 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N3 Ta1 N4 106.34(10) . . ?
N3 Ta1 O1 137.55(8) . . ?
N4 Ta1 O1 116.03(8) . . ?
N3 Ta1 N2 93.35(10) . . ?
N4 Ta1 N2 96.56(9) . . ?
O1 Ta1 N2 84.67(8) . . ?
N3 Ta1 N1 95.53(9) . . ?
N4 Ta1 N1 102.11(9) . . ?
O1 Ta1 N1 73.85(7) . . ?
N2 Ta1 N1 156.12(8) . . ?
C1 O1 Ta1 123.28(14) . . ?
O1 C1 C21 108.69(19) . . ?
O1 C1 C11 108.82(19) . . ?
C21 C1 C11 109.95(18) . . ?
O1 C1 C2 104.16(17) . . ?
C21 C1 C2 112.12(19) . . ?
C11 C1 C2 112.83(19) . . ?
C16 C11 C12 118.1(2) . . ?
C16 C11 C1 119.4(2) . . ?
C12 C11 C1 122.5(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 121.1(3) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C26 C21 C22 118.4(2) . . ?
C26 C21 C1 121.0(2) . . ?
C22 C21 C1 120.6(2) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.9(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
N1 C2 C3 109.85(17) . . ?
N1 C2 C1 103.17(18) . . ?
C3 C2 C1 113.19(19) . . ?
N1 C2 H2 110.1 . . ?
C3 C2 H2 110.1 . . ?
C1 C2 H2 110.1 . . ?
C2 N1 S1 115.74(15) . . ?
C2 N1 Ta1 115.08(14) . . ?
S1 N1 Ta1 128.48(11) . . ?
O2 S1 O3 117.89(12) . . ?
O2 S1 N1 108.08(11) . . ?
O3 S1 N1 110.73(10) . . ?
O2 S1 C41 106.75(11) . . ?
O3 S1 C41 105.37(11) . . ?
N1 S1 C41 107.48(10) . . ?
C42 C41 C46 120.7(2) . . ?
C42 C41 S1 120.46(19) . . ?
C46 C41 S1 118.82(19) . . ?
C41 C42 C43 119.1(2) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 C47 120.2(2) . . ?
C45 C44 C47 119.2(2) . . ?
F1 C47 F2 112.1(8) . . ?
F3B C47 F1B 110.6(13) . . ?
F3B C47 F2B 107.0(5) . . ?
F1B C47 F2B 100.0(9) . . ?
F1 C47 F3 103.9(10) . . ?
F2 C47 F3 99.9(7) . . ?
F3B C47 C44 117.8(6) . . ?
F1 C47 C44 116.6(11) . . ?
F2 C47 C44 112.9(4) . . ?
F1B C47 C44 111.7(11) . . ?
F2B C47 C44 108.1(3) . . ?
F3 C47 C44 109.5(5) . . ?
C46 C45 C44 119.6(2) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 119.8(2) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C31 C3 C2 116.60(18) . . ?
C31 C3 H3A 108.1 . . ?
C2 C3 H3A 108.1 . . ?
C31 C3 H3B 108.1 . . ?
C2 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C32 C31 C36 118.2(3) . . ?
C32 C31 C3 121.5(2) . . ?
C36 C31 C3 120.3(2) . . ?
C31 C32 C33 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C52 N2 C51 109.3(2) . . ?
C52 N2 Ta1 127.00(19) . . ?
C51 N2 Ta1 123.6(2) . . ?
N2 C51 H51A 109.5 . . ?
N2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N2 C52 H52A 109.5 . . ?
N2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 N3 C53 113.0(2) . . ?
C54 N3 Ta1 121.05(17) . . ?
C53 N3 Ta1 125.87(19) . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 N4 C55 108.8(2) . . ?
C56 N4 Ta1 127.1(2) . . ?
C55 N4 Ta1 124.17(18) . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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 1.948(2) . ?
Ta1 N4 1.960(2) . ?
Ta1 O1 1.9705(17) . ?
Ta1 N2 1.993(2) . ?
Ta1 N1 2.1720(19) . ?
O1 C1 1.424(3) . ?
C1 C21 1.533(3) . ?
C1 C11 1.536(3) . ?
C1 C2 1.552(3) . ?
C11 C16 1.390(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.387(4) . ?
C21 C22 1.406(3) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C2 N1 1.485(3) . ?
C2 C3 1.541(3) . ?
C2 H2 1.0000 . ?
N1 S1 1.6127(19) . ?
S1 O2 1.436(2) . ?
S1 O3 1.4441(19) . ?
S1 C41 1.775(2) . ?
C41 C42 1.383(3) . ?
C41 C46 1.391(3) . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(3) . ?
C44 C47 1.499(4) . ?
C47 F3B 1.235(9) . ?
C47 F1 1.277(11) . ?
C47 F2 1.325(6) . ?
C47 F1B 1.340(11) . ?
C47 F2B 1.419(7) . ?
C47 F3 1.419(9) . ?
C45 C46 1.375(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C3 C31 1.516(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 C32 1.387(4) . ?
C31 C36 1.397(4) . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N2 C52 1.455(4) . ?
N2 C51 1.468(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N3 C54 1.457(3) . ?
N3 C53 1.470(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N4 C56 1.477(4) . ?
N4 C55 1.477(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
Ta1 O1 C1 C21 162.37(14) . . . . ?
Ta1 O1 C1 C11 -77.9(2) . . . . ?
Ta1 O1 C1 C2 42.7(2) . . . . ?
O1 C1 C11 C16 -26.0(3) . . . . ?
C21 C1 C11 C16 92.9(3) . . . . ?
C2 C1 C11 C16 -141.1(2) . . . . ?
O1 C1 C11 C12 155.7(2) . . . . ?
C21 C1 C11 C12 -85.3(3) . . . . ?
C2 C1 C11 C12 40.7(3) . . . . ?
C16 C11 C12 C13 2.2(4) . . . . ?
C1 C11 C12 C13 -179.6(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 -2.2(4) . . . . ?
C13 C14 C15 C16 2.3(4) . . . . ?
C12 C11 C16 C15 -2.1(4) . . . . ?
C1 C11 C16 C15 179.6(2) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
O1 C1 C21 C26 3.7(3) . . . . ?
C11 C1 C21 C26 -115.3(2) . . . . ?
C2 C1 C21 C26 118.3(2) . . . . ?
O1 C1 C21 C22 -175.4(2) . . . . ?
C11 C1 C21 C22 65.6(3) . . . . ?
C2 C1 C21 C22 -60.8(3) . . . . ?
C26 C21 C22 C23 -2.3(4) . . . . ?
C1 C21 C22 C23 176.8(2) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C22 C21 C26 C25 2.0(4) . . . . ?
C1 C21 C26 C25 -177.1(2) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
O1 C1 C2 N1 -45.7(2) . . . . ?
C21 C1 C2 N1 -163.07(18) . . . . ?
C11 C1 C2 N1 72.1(2) . . . . ?
O1 C1 C2 C3 72.9(2) . . . . ?
C21 C1 C2 C3 -44.4(3) . . . . ?
C11 C1 C2 C3 -169.20(18) . . . . ?
C3 C2 N1 S1 86.9(2) . . . . ?
C1 C2 N1 S1 -152.16(15) . . . . ?
C3 C2 N1 Ta1 -84.40(18) . . . . ?
C1 C2 N1 Ta1 36.6(2) . . . . ?
C2 N1 S1 O2 -163.58(16) . . . . ?
Ta1 N1 S1 O2 6.32(17) . . . . ?
C2 N1 S1 O3 -33.06(19) . . . . ?
Ta1 N1 S1 O3 136.83(13) . . . . ?
C2 N1 S1 C41 81.54(17) . . . . ?
Ta1 N1 S1 C41 -108.57(14) . . . . ?
O2 S1 C41 C42 153.7(2) . . . . ?
O3 S1 C41 C42 27.6(2) . . . . ?
N1 S1 C41 C42 -90.5(2) . . . . ?
O2 S1 C41 C46 -24.3(2) . . . . ?
O3 S1 C41 C46 -150.4(2) . . . . ?
N1 S1 C41 C46 91.4(2) . . . . ?
C46 C41 C42 C43 -0.8(4) . . . . ?
S1 C41 C42 C43 -178.8(2) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
C42 C43 C44 C45 -0.3(4) . . . . ?
C42 C43 C44 C47 177.8(3) . . . . ?
C43 C44 C47 F3B 118.6(11) . . . . ?
C45 C44 C47 F3B -63.3(11) . . . . ?
C43 C44 C47 F1 -23.5(11) . . . . ?
C45 C44 C47 F1 154.6(10) . . . . ?
C43 C44 C47 F2 -155.5(13) . . . . ?
C45 C44 C47 F2 22.6(13) . . . . ?
C43 C44 C47 F1B -11.0(11) . . . . ?
C45 C44 C47 F1B 167.1(10) . . . . ?
C43 C44 C47 F2B -120.0(9) . . . . ?
C45 C44 C47 F2B 58.1(9) . . . . ?
C43 C44 C47 F3 94.1(7) . . . . ?
C45 C44 C47 F3 -87.8(7) . . . . ?
C43 C44 C45 C46 -0.3(4) . . . . ?
C47 C44 C45 C46 -178.4(3) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C42 C41 C46 C45 0.2(4) . . . . ?
S1 C41 C46 C45 178.2(2) . . . . ?
N1 C2 C3 C31 -154.0(2) . . . . ?
C1 C2 C3 C31 91.3(2) . . . . ?
C2 C3 C31 C32 -124.6(2) . . . . ?
C2 C3 C31 C36 57.7(3) . . . . ?
C36 C31 C32 C33 -0.6(4) . . . . ?
C3 C31 C32 C33 -178.4(2) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C33 C34 C35 C36 -1.0(5) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 0.8(4) . . . . ?
C3 C31 C36 C35 178.7(2) . . . . ?
