#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/35/4063549.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_4063549
loop_
_publ_author_name
'Takada, Ryoichi'
'Hirotsu, Masakazu'
'Nishioka, Takanori'
'Hashimoto, Hideki'
'Kinoshita, Isamu'
_publ_section_title
;
 Sulfur-Bridged Ta--M (M = Mo, Cr) Multinuclear Complexes Bearing a
 Four-Electron-Reduced Dinitrogen Ligand
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4232
_journal_paper_doi               10.1021/om200596v
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C62 H64 Cr2 N2 O8 S4 Ta2 '
_chemical_formula_sum            'C62 H64 Cr2 N2 O8 S4 Ta2'
_chemical_formula_weight         1559.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2010-09-23
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                112.9333(10)
_cell_angle_beta                 110.0577(7)
_cell_angle_gamma                101.5447(13)
_cell_formula_units_Z            1
_cell_length_a                   12.0474(10)
_cell_length_b                   12.0476(10)
_cell_length_c                   13.1510(11)
_cell_measurement_reflns_used    6814
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.3
_cell_volume                     1523.4(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      193.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14657
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.113
_exptl_absorpt_correction_T_max  0.7082
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.429
_refine_diff_density_min         -0.843
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6467
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0276P)²+1.0638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                5931
_reflns_number_total             6467
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om200596v_si_002.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C62 H64 Cr2 N2 O8 S4 Ta2 '
_cod_database_code               4063549
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ta(1) Ta 0.863925(12) 0.127524(10) -0.008578(11) 0.01766(4) Uani 1.00 1 d .
Cr(1) Cr 0.88799(5) 0.34835(5) 0.23639(5) 0.02240(12) Uani 1.00 1 d .
S(1) S 0.99555(8) 0.35965(7) 0.11170(7) 0.02321(16) Uani 1.00 1 d .
S(2) S 0.75209(8) 0.11613(7) 0.11181(7) 0.02334(16) Uani 1.00 1 d .
O(1) O 0.6820(3) 0.4252(3) 0.1068(2) 0.0678(10) Uani 1.00 1 d .
O(2) O 1.1010(2) 0.3238(2) 0.4249(2) 0.0370(6) Uani 1.00 1 d .
O(3) O 1.0333(2) 0.6396(2) 0.3936(2) 0.0487(7) Uani 1.00 1 d .
O(4) O 0.7540(2) 0.3603(2) 0.3931(2) 0.0486(7) Uani 1.00 1 d .
N(1) N 0.9700(2) 0.0389(2) 0.0090(2) 0.0188(5) Uani 1.00 1 d .
C(1) C 0.7740(3) -0.0030(3) -0.2284(3) 0.0367(9) Uani 1.00 1 d .
C(2) C 0.8211(3) 0.1287(3) -0.1998(3) 0.0337(8) Uani 1.00 1 d .
C(3) C 0.7426(3) 0.1887(3) -0.1602(3) 0.0286(7) Uani 1.00 1 d .
C(4) C 0.6507(3) 0.0974(3) -0.1602(3) 0.0273(7) Uani 1.00 1 d .
C(5) C 0.6720(3) -0.0206(3) -0.1996(3) 0.0330(8) Uani 1.00 1 d .
C(6) C 0.8212(5) -0.1056(4) -0.2835(3) 0.0668(16) Uani 1.00 1 d .
C(7) C 0.9237(4) 0.1897(6) -0.2240(4) 0.0748(17) Uani 1.00 1 d .
C(8) C 0.7487(4) 0.3226(3) -0.1386(4) 0.0571(13) Uani 1.00 1 d .
C(9) C 0.5394(4) 0.1127(5) -0.1378(4) 0.0559(12) Uani 1.00 1 d .
C(10) C 0.5866(5) -0.1482(4) -0.2236(4) 0.0751(18) Uani 1.00 1 d .
C(11) C 1.1647(3) 0.4009(2) 0.1884(3) 0.0247(7) Uani 1.00 1 d .
C(12) C 1.2254(3) 0.3646(3) 0.1164(3) 0.0355(8) Uani 1.00 1 d .
C(13) C 1.3580(3) 0.4103(3) 0.1709(3) 0.0381(9) Uani 1.00 1 d .
C(14) C 1.4329(3) 0.4907(3) 0.2985(3) 0.0342(8) Uani 1.00 1 d .
C(15) C 1.3706(3) 0.5251(3) 0.3697(3) 0.0372(8) Uani 1.00 1 d .
C(16) C 1.2387(3) 0.4832(3) 0.3167(3) 0.0326(8) Uani 1.00 1 d .
C(17) C 1.5765(4) 0.5390(4) 0.3580(4) 0.0543(11) Uani 1.00 1 d .
C(18) C 0.7874(3) 0.0237(3) 0.1887(3) 0.0239(6) Uani 1.00 1 d .
C(19) C 0.7514(3) -0.1091(3) 0.1161(3) 0.0341(8) Uani 1.00 1 d .
C(20) C 0.7610(4) -0.1866(3) 0.1712(3) 0.0387(9) Uani 1.00 1 d .
C(21) C 0.8079(3) -0.1343(3) 0.2985(3) 0.0351(8) Uani 1.00 1 d .
C(22) C 0.8445(3) -0.0010(3) 0.3695(3) 0.0367(8) Uani 1.00 1 d .
C(23) C 0.8331(3) 0.0779(3) 0.3161(3) 0.0329(8) Uani 1.00 1 d .
C(24) C 0.8186(5) -0.2194(4) 0.3573(4) 0.0561(12) Uani 1.00 1 d .
C(25) C 0.7575(4) 0.3882(3) 0.1461(3) 0.0379(9) Uani 1.00 1 d .
C(26) C 1.0220(3) 0.3269(2) 0.3489(3) 0.0244(7) Uani 1.00 1 d .
C(27) C 0.9782(3) 0.5279(3) 0.3336(3) 0.0324(8) Uani 1.00 1 d .
C(28) C 0.8064(3) 0.3551(3) 0.3340(3) 0.0331(8) Uani 1.00 1 d .
C(29) C 0.5896(5) -0.0324(6) 0.4684(4) 0.0671(14) Uani 1.00 1 d .
C(30) C 0.5890(5) 0.0885(5) 0.5002(5) 0.0709(15) Uani 1.00 1 d .
C(31) C 0.4995(5) 0.1210(4) 0.5312(4) 0.0668(15) Uani 1.00 1 d .
H(6A) H 0.8928 -0.0672 -0.2946 0.080 Uiso 1.00 1 c R
H(6B) H 0.7517 -0.1766 -0.3646 0.080 Uiso 1.00 1 c R
H(6C) H 0.8499 -0.1401 -0.2273 0.080 Uiso 1.00 1 c R
H(7A) H 0.9380 0.2820 -0.1948 0.090 Uiso 1.00 1 c R
H(7B) H 0.8967 0.1443 -0.3137 0.090 Uiso 1.00 1 c R
H(7C) H 1.0033 0.1824 -0.1792 0.090 Uiso 1.00 1 c R
H(8A) H 0.8230 0.3660 -0.1437 0.069 Uiso 1.00 1 c R
H(8B) H 0.7568 0.3744 -0.0557 0.069 Uiso 1.00 1 c R
H(8C) H 0.6703 0.3145 -0.2023 0.069 Uiso 1.00 1 c R
H(9A) H 0.4909 0.0329 -0.1435 0.067 Uiso 1.00 1 c R
H(9B) H 0.4837 0.1282 -0.2008 0.067 Uiso 1.00 1 c R
H(9C) H 0.5709 0.1870 -0.0545 0.067 Uiso 1.00 1 c R
H(10A) H 0.5234 -0.1333 -0.1945 0.090 Uiso 1.00 1 c R
H(10B) H 0.6388 -0.1828 -0.1787 0.090 Uiso 1.00 1 c R
H(10C) H 0.5423 -0.2111 -0.3133 0.090 Uiso 1.00 1 c R
H(12) H 1.1759 0.3078 0.0288 0.043 Uiso 1.00 1 c R
H(13) H 1.3981 0.3860 0.1196 0.046 Uiso 1.00 1 c R
H(15) H 1.4200 0.5793 0.4577 0.045 Uiso 1.00 1 c R
H(16) H 1.1988 0.5103 0.3677 0.039 Uiso 1.00 1 c R
H(17A) H 1.6030 0.5050 0.2933 0.065 Uiso 1.00 1 c R
H(17B) H 1.6071 0.5088 0.4176 0.065 Uiso 1.00 1 c R
H(17C) H 1.6130 0.6347 0.4018 0.065 Uiso 1.00 1 c R
H(19) H 0.7201 -0.1474 0.0284 0.041 Uiso 1.00 1 c R
H(20) H 0.7346 -0.2780 0.1199 0.046 Uiso 1.00 1 c R
H(22) H 0.8785 0.0377 0.4575 0.044 Uiso 1.00 1 c R
H(23) H 0.8567 0.1689 0.3669 0.039 Uiso 1.00 1 c R
H(24A) H 0.7878 -0.3104 0.2922 0.067 Uiso 1.00 1 c R
H(24B) H 0.7666 -0.2124 0.4010 0.067 Uiso 1.00 1 c R
H(24C) H 0.9083 -0.1907 0.4168 0.067 Uiso 1.00 1 c R
H(29) H 0.6520 -0.0553 0.4458 0.080 Uiso 1.00 1 c R
H(30) H 0.6518 0.1510 0.5008 0.085 Uiso 1.00 1 c R
H(31) H 0.4990 0.2058 0.5526 0.080 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cr Cr 0.321 0.624
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ta Ta -0.705 6.523
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S(1) Ta(1) S(2) 99.66(2) yes . .
S(1) Ta(1) N(1) 108.10(6) yes . .
S(1) Ta(1) C(1) 124.99(11) yes . .
S(1) Ta(1) C(2) 90.92(8) yes . .
S(1) Ta(1) C(3) 82.71(6) yes . .
S(1) Ta(1) C(4) 107.38(8) yes . .
S(1) Ta(1) C(5) 138.00(10) yes . .
S(2) Ta(1) N(1) 108.02(11) yes . .
S(2) Ta(1) C(1) 124.77(11) yes . .
S(2) Ta(1) C(2) 138.04(10) yes . .
S(2) Ta(1) C(3) 107.45(10) yes . .
S(2) Ta(1) C(4) 82.67(10) yes . .
S(2) Ta(1) C(5) 90.99(11) yes . .
N(1) Ta(1) C(1) 88.83(14) yes . .
N(1) Ta(1) C(2) 106.87(15) yes . .
N(1) Ta(1) C(3) 140.31(14) yes . .
N(1) Ta(1) C(4) 140.36(9) yes . .
N(1) Ta(1) C(5) 106.82(11) yes . .
C(1) Ta(1) C(2) 34.59(14) yes . .
C(1) Ta(1) C(3) 56.06(13) yes . .
C(1) Ta(1) C(4) 56.06(14) yes . .
C(1) Ta(1) C(5) 34.32(16) yes . .
C(2) Ta(1) C(3) 33.59(15) yes . .
C(2) Ta(1) C(4) 55.49(14) yes . .
C(2) Ta(1) C(5) 56.79(14) yes . .
C(3) Ta(1) C(4) 32.41(13) yes . .
C(3) Ta(1) C(5) 55.41(12) yes . .
C(4) Ta(1) C(5) 33.68(12) yes . .
S(1) Cr(1) S(2) 99.09(3) yes . .
S(1) Cr(1) C(25) 91.14(16) yes . .
S(1) Cr(1) C(26) 94.17(14) yes . .
S(1) Cr(1) C(27) 85.27(15) yes . .
S(1) Cr(1) C(28) 174.63(13) yes . .
S(2) Cr(1) C(25) 91.04(10) yes . .
S(2) Cr(1) C(26) 94.14(8) yes . .
S(2) Cr(1) C(27) 174.46(15) yes . .
S(2) Cr(1) C(28) 85.25(10) yes . .
C(25) Cr(1) C(26) 171.90(16) yes . .
C(25) Cr(1) C(27) 85.42(16) yes . .
C(25) Cr(1) C(28) 85.6(2) yes . .
C(26) Cr(1) C(27) 88.93(15) yes . .
C(26) Cr(1) C(28) 88.65(19) yes . .
C(27) Cr(1) C(28) 90.21(18) yes . .
Ta(1) S(1) Cr(1) 80.62(3) yes . .
Ta(1) S(1) C(11) 115.30(11) yes . .
Cr(1) S(1) C(11) 114.80(14) yes . .
Ta(1) S(2) Cr(1) 80.60(3) yes . .
Ta(1) S(2) C(18) 115.40(14) yes . .
Cr(1) S(2) C(18) 114.80(8) yes . .
Ta(1) N(1) N(1) 165.6(2) yes . 2_755
Ta(1) C(1) C(2) 73.50(19) yes . .
Ta(1) C(1) C(5) 73.49(19) yes . .
Ta(1) C(1) C(6) 120.3(2) yes . .
C(2) C(1) C(5) 107.4(3) yes . .
C(2) C(1) C(6) 126.3(4) yes . .
C(5) C(1) C(6) 126.3(4) yes . .
Ta(1) C(2) C(1) 71.9(2) yes . .
Ta(1) C(2) C(3) 77.2(2) yes . .
Ta(1) C(2) C(7) 123.3(2) yes . .
C(1) C(2) C(3) 107.9(3) yes . .
C(1) C(2) C(7) 126.4(4) yes . .
C(3) C(2) C(7) 125.2(4) yes . .
Ta(1) C(3) C(2) 69.2(2) yes . .
Ta(1) C(3) C(4) 74.0(2) yes . .
Ta(1) C(3) C(8) 128.5(2) yes . .
C(2) C(3) C(4) 108.4(3) yes . .
C(2) C(3) C(8) 124.6(4) yes . .
C(4) C(3) C(8) 126.6(4) yes . .
Ta(1) C(4) C(3) 73.6(2) yes . .
Ta(1) C(4) C(5) 68.84(19) yes . .
Ta(1) C(4) C(9) 128.1(2) yes . .
C(3) C(4) C(5) 107.7(3) yes . .
C(3) C(4) C(9) 127.3(4) yes . .
C(5) C(4) C(9) 124.7(3) yes . .
Ta(1) C(5) C(1) 72.19(16) yes . .
Ta(1) C(5) C(4) 77.48(15) yes . .
Ta(1) C(5) C(10) 123.1(3) yes . .
C(1) C(5) C(4) 108.5(3) yes . .
C(1) C(5) C(10) 126.0(4) yes . .
C(4) C(5) C(10) 125.0(4) yes . .
S(1) C(11) C(12) 118.7(2) yes . .
S(1) C(11) C(16) 121.8(3) yes . .
C(12) C(11) C(16) 118.9(3) yes . .
C(11) C(12) C(13) 120.5(3) yes . .
C(12) C(13) C(14) 121.3(4) yes . .
C(13) C(14) C(15) 117.5(3) yes . .
C(13) C(14) C(17) 121.4(4) yes . .
C(15) C(14) C(17) 121.1(3) yes . .
C(14) C(15) C(16) 122.0(3) yes . .
C(11) C(16) C(15) 119.7(4) yes . .
S(2) C(18) C(19) 118.4(2) yes . .
S(2) C(18) C(23) 121.7(2) yes . .
C(19) C(18) C(23) 119.3(4) yes . .
C(18) C(19) C(20) 120.0(3) yes . .
C(19) C(20) C(21) 121.7(3) yes . .
C(20) C(21) C(22) 117.2(4) yes . .
C(20) C(21) C(24) 121.2(3) yes . .
C(22) C(21) C(24) 121.6(4) yes . .
C(21) C(22) C(23) 122.0(3) yes . .
C(18) C(23) C(22) 119.7(3) yes . .
Cr(1) C(25) O(1) 170.8(3) yes . .
Cr(1) C(26) O(2) 173.2(3) yes . .
Cr(1) C(27) O(3) 179.4(4) yes . .
Cr(1) C(28) O(4) 178.5(4) yes . .
C(30) C(29) C(31) 119.7(6) yes . 2_656
C(29) C(30) C(31) 120.3(6) yes . .
C(29) C(31) C(30) 120.0(6) yes 2_656 .
C(1) C(6) H(6A) 109.5 no . .
C(1) C(6) H(6B) 109.5 no . .
C(1) C(6) H(6C) 109.5 no . .
H(6A) C(6) H(6B) 109.5 no . .
H(6A) C(6) H(6C) 109.5 no . .
H(6B) C(6) H(6C) 109.5 no . .
C(2) C(7) H(7A) 109.5 no . .
C(2) C(7) H(7B) 109.5 no . .
C(2) C(7) H(7C) 109.5 no . .
H(7A) C(7) H(7B) 109.5 no . .
H(7A) C(7) H(7C) 109.5 no . .
H(7B) C(7) H(7C) 109.5 no . .
C(3) C(8) H(8A) 109.5 no . .
C(3) C(8) H(8B) 109.5 no . .
C(3) C(8) H(8C) 109.5 no . .
H(8A) C(8) H(8B) 109.5 no . .
H(8A) C(8) H(8C) 109.5 no . .
H(8B) C(8) H(8C) 109.5 no . .
C(4) C(9) H(9A) 109.5 no . .
C(4) C(9) H(9B) 109.5 no . .
C(4) C(9) H(9C) 109.5 no . .
H(9A) C(9) H(9B) 109.5 no . .
H(9A) C(9) H(9C) 109.5 no . .
H(9B) C(9) H(9C) 109.5 no . .
C(5) C(10) H(10A) 109.5 no . .
C(5) C(10) H(10B) 109.5 no . .
C(5) C(10) H(10C) 109.5 no . .
H(10A) C(10) H(10B) 109.5 no . .
H(10A) C(10) H(10C) 109.5 no . .
H(10B) C(10) H(10C) 109.5 no . .
C(11) C(12) H(12) 119.7 no . .
C(13) C(12) H(12) 119.8 no . .
C(12) C(13) H(13) 119.3 no . .
C(14) C(13) H(13) 119.3 no . .
C(14) C(15) H(15) 119.0 no . .
C(16) C(15) H(15) 119.0 no . .
C(11) C(16) H(16) 120.1 no . .
C(15) C(16) H(16) 120.1 no . .
C(14) C(17) H(17A) 109.5 no . .
C(14) C(17) H(17B) 109.5 no . .
C(14) C(17) H(17C) 109.5 no . .
H(17A) C(17) H(17B) 109.5 no . .
H(17A) C(17) H(17C) 109.5 no . .
H(17B) C(17) H(17C) 109.5 no . .
C(18) C(19) H(19) 120.0 no . .
C(20) C(19) H(19) 120.0 no . .
C(19) C(20) H(20) 119.1 no . .
C(21) C(20) H(20) 119.1 no . .
C(21) C(22) H(22) 119.0 no . .
C(23) C(22) H(22) 119.0 no . .
C(18) C(23) H(23) 120.2 no . .
C(22) C(23) H(23) 120.2 no . .
C(21) C(24) H(24A) 109.5 no . .
C(21) C(24) H(24B) 109.5 no . .
C(21) C(24) H(24C) 109.5 no . .
H(24A) C(24) H(24B) 109.5 no . .
H(24A) C(24) H(24C) 109.5 no . .
H(24B) C(24) H(24C) 109.5 no . .
C(30) C(29) H(29) 120.2 no . .
C(31) C(29) H(29) 120.2 no 2_656 .
C(29) C(30) H(30) 119.8 no . .
C(31) C(30) H(30) 119.8 no . .
C(29) C(31) H(31) 120.0 no 2_656 .
C(30) C(31) H(31) 120.0 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ta(1) S(1) 2.4279(6) yes .
Ta(1) S(2) 2.4288(11) yes .
Ta(1) N(1) 1.833(3) yes .
Ta(1) C(1) 2.373(3) yes .
Ta(1) C(2) 2.394(4) yes .
Ta(1) C(3) 2.497(4) yes .
Ta(1) C(4) 2.501(3) yes .
Ta(1) C(5) 2.390(2) yes .
Cr(1) S(1) 2.4388(13) yes .
Cr(1) S(2) 2.4385(8) yes .
Cr(1) C(25) 1.891(4) yes .
Cr(1) C(26) 1.921(3) yes .
Cr(1) C(27) 1.856(3) yes .
Cr(1) C(28) 1.854(5) yes .
S(1) C(11) 1.792(3) yes .
S(2) C(18) 1.794(4) yes .
O(1) C(25) 1.147(6) yes .
O(2) C(26) 1.138(4) yes .
O(3) C(27) 1.153(3) yes .
O(4) C(28) 1.150(6) yes .
N(1) N(1) 1.295(4) yes 2_755
C(1) C(2) 1.417(6) yes .
C(1) C(5) 1.405(6) yes .
C(1) C(6) 1.497(7) yes .
C(2) C(3) 1.417(6) yes .
C(2) C(7) 1.503(8) yes .
C(3) C(4) 1.395(5) yes .
C(3) C(8) 1.506(6) yes .
C(4) C(5) 1.421(5) yes .
C(4) C(9) 1.498(7) yes .
C(5) C(10) 1.512(6) yes .
C(11) C(12) 1.378(6) yes .
C(11) C(16) 1.391(4) yes .
C(12) C(13) 1.387(5) yes .
C(13) C(14) 1.383(4) yes .
C(14) C(15) 1.384(7) yes .
C(14) C(17) 1.503(5) yes .
C(15) C(16) 1.381(5) yes .
C(18) C(19) 1.381(4) yes .
C(18) C(23) 1.381(5) yes .
C(19) C(20) 1.386(7) yes .
C(20) C(21) 1.382(6) yes .
C(21) C(22) 1.383(5) yes .
C(21) C(24) 1.504(8) yes .
C(22) C(23) 1.386(7) yes .
C(29) C(30) 1.352(10) yes .
C(29) C(31) 1.357(9) yes 2_656
C(30) C(31) 1.352(10) yes .
C(6) H(6A) 0.980 no .
C(6) H(6B) 0.980 no .
C(6) H(6C) 0.980 no .
C(7) H(7A) 0.980 no .
C(7) H(7B) 0.980 no .
C(7) H(7C) 0.980 no .
C(8) H(8A) 0.980 no .
C(8) H(8B) 0.980 no .
C(8) H(8C) 0.980 no .
C(9) H(9A) 0.980 no .
C(9) H(9B) 0.980 no .
C(9) H(9C) 0.980 no .
C(10) H(10A) 0.980 no .
C(10) H(10B) 0.980 no .
C(10) H(10C) 0.980 no .
C(12) H(12) 0.950 no .
C(13) H(13) 0.950 no .
C(15) H(15) 0.950 no .
C(16) H(16) 0.950 no .
C(17) H(17A) 0.980 no .
C(17) H(17B) 0.980 no .
C(17) H(17C) 0.980 no .
C(19) H(19) 0.950 no .
C(20) H(20) 0.950 no .
C(22) H(22) 0.950 no .
C(23) H(23) 0.950 no .
C(24) H(24A) 0.980 no .
C(24) H(24B) 0.980 no .
C(24) H(24C) 0.980 no .
C(29) H(29) 0.950 no .
C(30) H(30) 0.950 no .
C(31) H(31) 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(2) O(3) 3.259(5) 2_766
O(2) O(4) 3.261(3) 2_766
O(2) C(17) 3.482(4) 2_866
O(2) C(24) 3.482(7) 2_756
O(2) C(27) 3.539(5) 2_766
O(2) C(28) 3.542(4) 2_766
O(3) O(2) 3.259(5) 2_766
O(3) O(4) 3.082(4) 2_766
O(3) C(23) 3.495(3) 2_766
O(3) C(24) 3.370(7) 1_565
O(3) C(26) 3.558(5) 2_766
O(3) C(28) 3.405(5) 2_766
O(4) O(2) 3.261(3) 2_766
O(4) O(3) 3.082(4) 2_766
O(4) C(16) 3.496(5) 2_766
O(4) C(17) 3.370(6) 1_455
O(4) C(26) 3.561(3) 2_766
O(4) C(27) 3.417(4) 2_766
C(16) O(4) 3.496(5) 2_766
C(17) O(2) 3.482(4) 2_866
C(17) O(4) 3.370(6) 1_655
C(23) O(3) 3.495(3) 2_766
C(24) O(2) 3.482(7) 2_756
C(24) O(3) 3.370(7) 1_545
C(26) O(3) 3.558(5) 2_766
C(26) O(4) 3.561(3) 2_766
C(27) O(2) 3.539(5) 2_766
C(27) O(4) 3.417(4) 2_766
C(28) O(2) 3.542(4) 2_766
C(28) O(3) 3.405(5) 2_766
S(1) H(8A) 3.358 2_765
S(2) H(9A) 3.359 2_655
O(1) H(13) 3.429 1_455
O(1) H(17A) 2.825 1_455
O(1) H(20) 3.428 1_565
O(1) H(24A) 2.812 1_565
O(2) H(17A) 3.569 2_866
O(2) H(17B) 3.104 2_866
O(2) H(17C) 3.218 2_866
O(2) H(24A) 3.578 2_756
O(2) H(24B) 3.215 2_756
O(2) H(24C) 3.099 2_756
O(3) H(7A) 3.204 2_765
O(3) H(7B) 3.233 2_765
O(3) H(22) 3.326 2_766
O(3) H(23) 2.692 2_766
O(3) H(24A) 3.087 1_565
O(3) H(24C) 2.757 1_565
O(3) H(30) 3.537 2_766
O(4) H(10A) 3.203 2_655
O(4) H(10C) 3.235 2_655
O(4) H(15) 3.330 2_766
O(4) H(16) 2.691 2_766
O(4) H(17A) 3.079 1_455
O(4) H(17B) 2.765 1_455
O(4) H(30) 3.552 .
C(6) H(17C) 3.586 1_444
C(6) H(24B) 3.597 1_554
C(11) H(8A) 3.071 2_765
C(11) H(8C) 3.503 2_765
C(12) H(8A) 3.316 2_765
C(12) H(8B) 3.518 2_765
C(12) H(8C) 3.388 2_765
C(13) H(8C) 3.280 2_765
C(14) H(8C) 3.325 2_765
C(14) H(15) 3.598 2_866
C(14) H(31) 3.162 2_766
C(15) H(8C) 3.431 2_765
C(15) H(10C) 3.590 1_666
C(15) H(15) 3.561 2_866
C(15) H(17B) 2.913 2_866
C(15) H(31) 2.881 2_766
C(16) H(8A) 3.411 2_765
C(16) H(8C) 3.511 2_765
C(16) H(17B) 3.299 2_866
C(17) H(6B) 3.404 1_666
C(17) H(15) 3.250 2_866
C(17) H(24A) 3.377 1_665
C(17) H(24B) 3.096 1_665
C(17) H(31) 3.271 2_766
C(18) H(9A) 3.077 2_655
C(18) H(9B) 3.497 2_655
C(19) H(9A) 3.322 2_655
C(19) H(9B) 3.379 2_655
C(19) H(9C) 3.523 2_655
C(20) H(9B) 3.278 2_655
C(21) H(9B) 3.329 2_655
C(21) H(22) 3.597 2_756
C(21) H(29) 3.156 .
C(22) H(7B) 3.591 1_556
C(22) H(9B) 3.437 2_655
C(22) H(22) 3.560 2_756
C(22) H(24C) 2.924 2_756
C(22) H(29) 2.884 .
C(23) H(9A) 3.413 2_655
C(23) H(9B) 3.512 2_655
C(23) H(24C) 3.311 2_756
C(24) H(17A) 3.369 1_445
C(24) H(17C) 3.102 1_445
C(24) H(22) 3.254 2_756
C(24) H(29) 3.269 .
C(25) H(17A) 3.255 1_455
C(25) H(24A) 3.251 1_565
C(27) H(24A) 3.334 1_565
C(27) H(24C) 3.504 1_565
C(28) H(17A) 3.343 1_455
C(28) H(17B) 3.522 1_455
C(29) H(7B) 3.355 1_556
C(29) H(8C) 3.543 2_655
C(29) H(9B) 2.965 2_655
C(29) H(22) 3.480 .
C(29) H(24B) 3.418 .
C(30) H(7B) 3.418 1_556
C(30) H(8C) 3.418 1_556
C(30) H(9B) 3.434 2_655
C(30) H(10C) 3.438 2_655
C(31) H(6B) 3.437 2_655
C(31) H(8C) 2.953 1_556
C(31) H(9B) 3.564 1_556
C(31) H(10C) 3.360 2_655
C(31) H(15) 3.476 2_766
C(31) H(17C) 3.417 2_766
H(6A) H(24B) 3.272 1_554
H(6A) H(24C) 3.585 1_554
H(6B) C(17) 3.404 1_444
H(6B) C(31) 3.437 2_655
H(6B) H(17B) 3.328 1_444
H(6B) H(17C) 2.629 1_444
H(6B) H(24B) 3.017 1_554
H(6B) H(29) 3.360 1_554
H(6B) H(31) 3.022 2_655
H(7A) O(3) 3.204 2_765
H(7B) O(3) 3.233 2_765
H(7B) C(22) 3.591 1_554
H(7B) C(29) 3.355 1_554
H(7B) C(30) 3.418 1_554
H(7B) H(22) 2.678 1_554
H(7B) H(29) 3.052 1_554
H(7B) H(30) 3.158 1_554
H(8A) S(1) 3.358 2_765
H(8A) C(11) 3.071 2_765
H(8A) C(12) 3.316 2_765
H(8A) C(16) 3.411 2_765
H(8B) C(12) 3.518 2_765
H(8B) H(12) 3.598 2_765
H(8C) C(11) 3.503 2_765
H(8C) C(12) 3.388 2_765
H(8C) C(13) 3.280 2_765
H(8C) C(14) 3.325 2_765
H(8C) C(15) 3.431 2_765
H(8C) C(16) 3.511 2_765
H(8C) C(29) 3.543 2_655
H(8C) C(30) 3.418 1_554
H(8C) C(31) 2.953 1_554
H(8C) H(30) 3.523 1_554
H(8C) H(31) 2.726 1_554
H(9A) S(2) 3.359 2_655
H(9A) C(18) 3.077 2_655
H(9A) C(19) 3.322 2_655
H(9A) C(23) 3.413 2_655
H(9B) C(18) 3.497 2_655
H(9B) C(19) 3.379 2_655
H(9B) C(20) 3.278 2_655
H(9B) C(21) 3.329 2_655
H(9B) C(22) 3.437 2_655
H(9B) C(23) 3.512 2_655
H(9B) C(29) 2.965 2_655
H(9B) C(30) 3.434 2_655
H(9B) C(31) 3.564 1_554
H(9B) H(29) 2.727 2_655
H(9B) H(30) 3.547 2_655
H(9C) C(19) 3.523 2_655
H(9C) H(19) 3.594 2_655
H(10A) O(4) 3.203 2_655
H(10C) O(4) 3.235 2_655
H(10C) C(15) 3.590 1_444
H(10C) C(30) 3.438 2_655
H(10C) C(31) 3.360 2_655
H(10C) H(15) 2.675 1_444
H(10C) H(30) 3.192 2_655
H(10C) H(31) 3.041 2_655
H(12) H(8B) 3.598 2_765
H(13) O(1) 3.429 1_655
H(15) O(4) 3.330 2_766
H(15) C(14) 3.598 2_866
H(15) C(15) 3.561 2_866
H(15) C(17) 3.250 2_866
H(15) C(31) 3.476 2_766
H(15) H(10C) 2.675 1_666
H(15) H(15) 3.206 2_866
H(15) H(17B) 2.348 2_866
H(15) H(30) 3.416 2_766
H(15) H(31) 2.650 2_766
H(16) O(4) 2.691 2_766
H(16) H(17B) 3.113 2_866
H(16) H(30) 3.508 2_766
H(17A) O(1) 2.825 1_655
H(17A) O(2) 3.569 2_866
H(17A) O(4) 3.079 1_655
H(17A) C(24) 3.369 1_665
H(17A) C(25) 3.255 1_655
H(17A) C(28) 3.343 1_655
H(17A) H(24A) 2.823 1_665
H(17A) H(24B) 3.021 1_665
H(17B) O(2) 3.104 2_866
H(17B) O(4) 2.765 1_655
H(17B) C(15) 2.913 2_866
H(17B) C(16) 3.299 2_866
H(17B) C(28) 3.522 1_655
H(17B) H(6B) 3.328 1_666
H(17B) H(15) 2.348 2_866
H(17B) H(16) 3.113 2_866
H(17C) O(2) 3.218 2_866
H(17C) C(6) 3.586 1_666
H(17C) C(24) 3.102 1_665
H(17C) C(31) 3.417 2_766
H(17C) H(6B) 2.629 1_666
H(17C) H(24A) 3.036 1_665
H(17C) H(24B) 2.342 1_665
H(17C) H(29) 3.454 1_665
H(17C) H(31) 2.563 2_766
H(19) H(9C) 3.594 2_655
H(20) O(1) 3.428 1_545
H(22) O(3) 3.326 2_766
H(22) C(21) 3.597 2_756
H(22) C(22) 3.560 2_756
H(22) C(24) 3.254 2_756
H(22) C(29) 3.480 .
H(22) H(7B) 2.678 1_556
H(22) H(22) 3.203 2_756
H(22) H(24C) 2.355 2_756
H(22) H(29) 2.661 .
H(22) H(30) 3.405 .
H(23) O(3) 2.692 2_766
H(23) H(24C) 3.125 2_756
H(23) H(30) 3.507 .
H(24A) O(1) 2.812 1_545
H(24A) O(2) 3.578 2_756
H(24A) O(3) 3.087 1_545
H(24A) C(17) 3.377 1_445
H(24A) C(25) 3.251 1_545
H(24A) C(27) 3.334 1_545
H(24A) H(17A) 2.823 1_445
H(24A) H(17C) 3.036 1_445
H(24B) O(2) 3.215 2_756
H(24B) C(6) 3.597 1_556
H(24B) C(17) 3.096 1_445
H(24B) C(29) 3.418 .
H(24B) H(6A) 3.272 1_556
H(24B) H(6B) 3.017 1_556
H(24B) H(17A) 3.021 1_445
H(24B) H(17C) 2.342 1_445
H(24B) H(29) 2.563 .
H(24B) H(31) 3.467 2_656
H(24C) O(2) 3.099 2_756
H(24C) O(3) 2.757 1_545
H(24C) C(22) 2.924 2_756
H(24C) C(23) 3.311 2_756
H(24C) C(27) 3.504 1_545
H(24C) H(6A) 3.585 1_556
H(24C) H(22) 2.355 2_756
H(24C) H(23) 3.125 2_756
H(29) C(21) 3.156 .
H(29) C(22) 2.884 .
H(29) C(24) 3.269 .
H(29) H(6B) 3.360 1_556
H(29) H(7B) 3.052 1_556
H(29) H(9B) 2.727 2_655
H(29) H(17C) 3.454 1_445
H(29) H(22) 2.661 .
H(29) H(24B) 2.563 .
H(30) O(3) 3.537 2_766
H(30) O(4) 3.552 .
H(30) H(7B) 3.158 1_556
H(30) H(8C) 3.523 1_556
H(30) H(9B) 3.547 2_655
H(30) H(10C) 3.192 2_655
H(30) H(15) 3.416 2_766
H(30) H(16) 3.508 2_766
H(30) H(22) 3.405 .
H(30) H(23) 3.507 .
H(31) C(14) 3.162 2_766
H(31) C(15) 2.881 2_766
H(31) C(17) 3.271 2_766
H(31) H(6B) 3.022 2_655
H(31) H(8C) 2.726 1_556
H(31) H(10C) 3.041 2_655
H(31) H(15) 2.650 2_766
H(31) H(17C) 2.563 2_766
H(31) H(24B) 3.467 2_656
N(1) N(1) 1.295(4) 2_755
Ta(1) Ta(1) 4.9303(2) 2_755
Ta(1) Cr(1) 3.1483(5) .
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_3
_geom_torsion_site_symmetry_4
S(1) Ta(1) S(2) Cr(1) -1.42(3) . . .
S(1) Ta(1) S(2) C(18) -114.50(8) . . .
S(2) Ta(1) S(1) Cr(1) 1.42(3) . . .
S(2) Ta(1) S(1) C(11) 114.51(16) . . .
S(1) Ta(1) N(1) N(1) -126.1(10) . . 2_755
N(1) Ta(1) S(1) Cr(1) -111.27(11) . . .
N(1) Ta(1) S(1) C(11) 1.8(2) . . .
S(1) Ta(1) C(1) C(2) -11.3(3) . . .
S(1) Ta(1) C(1) C(5) -125.7(2) . . .
S(1) Ta(1) C(1) C(6) 111.4(3) . . .
C(1) Ta(1) S(1) Cr(1) 147.03(14) . . .
C(1) Ta(1) S(1) C(11) -99.9(2) . . .
S(1) Ta(1) C(2) C(1) 170.7(2) . . .
S(1) Ta(1) C(2) C(3) -75.32(17) . . .
S(1) Ta(1) C(2) C(7) 48.6(4) . . .
C(2) Ta(1) S(1) Cr(1) 140.63(11) . . .
C(2) Ta(1) S(1) C(11) -106.28(19) . . .
S(1) Ta(1) C(3) C(2) 102.81(18) . . .
S(1) Ta(1) C(3) C(4) -139.7(2) . . .
S(1) Ta(1) C(3) C(8) -15.5(4) . . .
C(3) Ta(1) S(1) Cr(1) 107.98(10) . . .
C(3) Ta(1) S(1) C(11) -138.93(19) . . .
S(1) Ta(1) C(4) C(3) 42.2(2) . . .
S(1) Ta(1) C(4) C(5) 159.2(2) . . .
S(1) Ta(1) C(4) C(9) -82.7(3) . . .
C(4) Ta(1) S(1) Cr(1) 86.70(11) . . .
C(4) Ta(1) S(1) C(11) -160.21(19) . . .
S(1) Ta(1) C(5) C(1) 83.9(2) . . .
S(1) Ta(1) C(5) C(4) -30.5(3) . . .
S(1) Ta(1) C(5) C(10) -154.3(3) . . .
C(5) Ta(1) S(1) Cr(1) 103.85(17) . . .
C(5) Ta(1) S(1) C(11) -143.1(2) . . .
S(2) Ta(1) N(1) N(1) 126.9(10) . . 2_755
N(1) Ta(1) S(2) Cr(1) 111.33(6) . . .
N(1) Ta(1) S(2) C(18) -1.75(10) . . .
S(2) Ta(1) C(1) C(2) 126.0(2) . . .
S(2) Ta(1) C(1) C(5) 11.6(3) . . .
S(2) Ta(1) C(1) C(6) -111.2(3) . . .
C(1) Ta(1) S(2) Cr(1) -147.14(14) . . .
C(1) Ta(1) S(2) C(18) 99.78(16) . . .
S(2) Ta(1) C(2) C(1) -83.7(3) . . .
S(2) Ta(1) C(2) C(3) 30.3(2) . . .
S(2) Ta(1) C(2) C(7) 154.2(3) . . .
C(2) Ta(1) S(2) Cr(1) -103.75(13) . . .
C(2) Ta(1) S(2) C(18) 143.17(16) . . .
S(2) Ta(1) C(3) C(2) -159.31(17) . . .
S(2) Ta(1) C(3) C(4) -41.9(2) . . .
S(2) Ta(1) C(3) C(8) 82.4(4) . . .
C(3) Ta(1) S(2) Cr(1) -86.75(6) . . .
C(3) Ta(1) S(2) C(18) 160.17(10) . . .
S(2) Ta(1) C(4) C(3) 140.1(2) . . .
S(2) Ta(1) C(4) C(5) -103.0(2) . . .
S(2) Ta(1) C(4) C(9) 15.2(3) . . .
C(4) Ta(1) S(2) Cr(1) -107.89(8) . . .
C(4) Ta(1) S(2) C(18) 139.03(11) . . .
S(2) Ta(1) C(5) C(1) -170.5(2) . . .
S(2) Ta(1) C(5) C(4) 75.2(2) . . .
S(2) Ta(1) C(5) C(10) -48.6(4) . . .
C(5) Ta(1) S(2) Cr(1) -140.61(10) . . .
C(5) Ta(1) S(2) C(18) 106.31(13) . . .
N(1) Ta(1) C(1) C(2) -122.7(2) . . .
N(1) Ta(1) C(1) C(5) 122.9(2) . . .
N(1) Ta(1) C(1) C(6) 0.0(3) . . .
C(1) Ta(1) N(1) N(1) 0.5(10) . . 2_755
N(1) Ta(1) C(2) C(1) 61.5(2) . . .
N(1) Ta(1) C(2) C(3) 175.44(17) . . .
N(1) Ta(1) C(2) C(7) -60.6(4) . . .
C(2) Ta(1) N(1) N(1) -29.4(10) . . 2_755
N(1) Ta(1) C(3) C(2) -6.8(2) . . .
N(1) Ta(1) C(3) C(4) 110.6(2) . . .
N(1) Ta(1) C(3) C(8) -125.1(4) . . .
C(3) Ta(1) N(1) N(1) -25.5(11) . . 2_755
N(1) Ta(1) C(4) C(3) -110.4(2) . . .
N(1) Ta(1) C(4) C(5) 6.5(3) . . .
N(1) Ta(1) C(4) C(9) 124.7(3) . . .
C(4) Ta(1) N(1) N(1) 26.4(11) . . 2_755
N(1) Ta(1) C(5) C(1) -61.3(2) . . .
N(1) Ta(1) C(5) C(4) -175.6(2) . . .
N(1) Ta(1) C(5) C(10) 60.5(4) . . .
C(5) Ta(1) N(1) N(1) 30.2(10) . . 2_755
C(1) Ta(1) C(2) C(3) 113.9(3) . . .
C(1) Ta(1) C(2) C(7) -122.1(5) . . .
C(2) Ta(1) C(1) C(5) -114.4(3) . . .
C(2) Ta(1) C(1) C(6) 122.8(5) . . .
C(1) Ta(1) C(3) C(2) -38.7(2) . . .
C(1) Ta(1) C(3) C(4) 78.7(2) . . .
C(1) Ta(1) C(3) C(8) -157.0(5) . . .
C(3) Ta(1) C(1) C(2) 37.6(2) . . .
C(3) Ta(1) C(1) C(5) -76.8(2) . . .
C(3) Ta(1) C(1) C(6) 160.3(4) . . .
C(1) Ta(1) C(4) C(3) -78.7(2) . . .
C(1) Ta(1) C(4) C(5) 38.3(2) . . .
C(1) Ta(1) C(4) C(9) 156.4(4) . . .
C(4) Ta(1) C(1) C(2) 76.9(2) . . .
C(4) Ta(1) C(1) C(5) -37.5(2) . . .
C(4) Ta(1) C(1) C(6) -160.4(4) . . .
C(1) Ta(1) C(5) C(4) -114.4(3) . . .
C(1) Ta(1) C(5) C(10) 121.8(5) . . .
C(5) Ta(1) C(1) C(2) 114.4(3) . . .
C(5) Ta(1) C(1) C(6) -122.9(5) . . .
C(2) Ta(1) C(3) C(4) 117.4(2) . . .
C(2) Ta(1) C(3) C(8) -118.3(5) . . .
C(3) Ta(1) C(2) C(1) -113.9(3) . . .
C(3) Ta(1) C(2) C(7) 123.9(4) . . .
C(2) Ta(1) C(4) C(3) -36.6(2) . . .
C(2) Ta(1) C(4) C(5) 80.4(2) . . .
C(2) Ta(1) C(4) C(9) -161.4(4) . . .
C(4) Ta(1) C(2) C(1) -78.7(2) . . .
C(4) Ta(1) C(2) C(3) 35.26(18) . . .
C(4) Ta(1) C(2) C(7) 159.2(4) . . .
C(2) Ta(1) C(5) C(1) 38.2(2) . . .
C(2) Ta(1) C(5) C(4) -76.2(2) . . .
C(2) Ta(1) C(5) C(10) 160.0(4) . . .
C(5) Ta(1) C(2) C(1) -37.9(2) . . .
C(5) Ta(1) C(2) C(3) 76.1(2) . . .
C(5) Ta(1) C(2) C(7) -160.0(4) . . .
C(3) Ta(1) C(4) C(5) 117.0(3) . . .
C(3) Ta(1) C(4) C(9) -124.9(4) . . .
C(4) Ta(1) C(3) C(2) -117.4(2) . . .
C(4) Ta(1) C(3) C(8) 124.3(5) . . .
C(3) Ta(1) C(5) C(1) 78.9(2) . . .
C(3) Ta(1) C(5) C(4) -35.5(2) . . .
C(3) Ta(1) C(5) C(10) -159.3(4) . . .
C(5) Ta(1) C(3) C(2) -80.5(2) . . .
C(5) Ta(1) C(3) C(4) 36.9(2) . . .
C(5) Ta(1) C(3) C(8) 161.2(5) . . .
C(4) Ta(1) C(5) C(1) 114.4(3) . . .
C(4) Ta(1) C(5) C(10) -123.8(5) . . .
C(5) Ta(1) C(4) C(3) -117.0(3) . . .
C(5) Ta(1) C(4) C(9) 118.2(5) . . .
S(1) Cr(1) S(2) Ta(1) 1.41(3) . . .
S(1) Cr(1) S(2) C(18) 115.15(16) . . .
S(2) Cr(1) S(1) Ta(1) -1.41(3) . . .
S(2) Cr(1) S(1) C(11) -115.04(12) . . .
C(25) Cr(1) S(1) Ta(1) -92.65(9) . . .
C(25) Cr(1) S(1) C(11) 153.72(15) . . .
C(26) Cr(1) S(1) Ta(1) 93.46(8) . . .
C(26) Cr(1) S(1) C(11) -20.16(14) . . .
C(27) Cr(1) S(1) Ta(1) -177.96(13) . . .
C(27) Cr(1) S(1) C(11) 68.41(18) . . .
C(25) Cr(1) S(2) Ta(1) 92.74(16) . . .
C(25) Cr(1) S(2) C(18) -153.5(2) . . .
C(26) Cr(1) S(2) Ta(1) -93.48(14) . . .
C(26) Cr(1) S(2) C(18) 20.3(2) . . .
C(28) Cr(1) S(2) Ta(1) 178.22(13) . . .
C(28) Cr(1) S(2) C(18) -68.0(2) . . .
Ta(1) S(1) C(11) C(12) 65.5(3) . . .
Ta(1) S(1) C(11) C(16) -123.4(3) . . .
Cr(1) S(1) C(11) C(12) 156.6(2) . . .
Cr(1) S(1) C(11) C(16) -32.3(3) . . .
Ta(1) S(2) C(18) C(19) -65.5(3) . . .
Ta(1) S(2) C(18) C(23) 123.4(3) . . .
Cr(1) S(2) C(18) C(19) -156.7(3) . . .
Cr(1) S(2) C(18) C(23) 32.2(3) . . .
Ta(1) C(1) C(2) C(3) -69.5(2) . . .
Ta(1) C(1) C(2) C(7) 118.5(3) . . .
Ta(1) C(1) C(5) C(4) 69.7(2) . . .
Ta(1) C(1) C(5) C(10) -118.5(4) . . .
C(2) C(1) C(5) Ta(1) -66.2(2) . . .
C(2) C(1) C(5) C(4) 3.4(3) . . .
C(2) C(1) C(5) C(10) 175.3(3) . . .
C(5) C(1) C(2) Ta(1) 66.2(2) . . .
C(5) C(1) C(2) C(3) -3.3(4) . . .
C(5) C(1) C(2) C(7) -175.3(3) . . .
C(6) C(1) C(2) Ta(1) -115.7(3) . . .
C(6) C(1) C(2) C(3) 174.8(3) . . .
C(6) C(1) C(2) C(7) 2.8(6) . . .
C(6) C(1) C(5) Ta(1) 115.7(4) . . .
C(6) C(1) C(5) C(4) -174.6(3) . . .
C(6) C(1) C(5) C(10) -2.7(6) . . .
Ta(1) C(2) C(3) C(4) -64.0(2) . . .
Ta(1) C(2) C(3) C(8) 123.1(3) . . .
C(1) C(2) C(3) Ta(1) 65.9(2) . . .
C(1) C(2) C(3) C(4) 1.9(4) . . .
C(1) C(2) C(3) C(8) -171.0(3) . . .
C(7) C(2) C(3) Ta(1) -122.0(3) . . .
C(7) C(2) C(3) C(4) 174.0(3) . . .
C(7) C(2) C(3) C(8) 1.1(5) . . .
Ta(1) C(3) C(4) C(5) -60.7(2) . . .
Ta(1) C(3) C(4) C(9) 125.8(3) . . .
C(2) C(3) C(4) Ta(1) 61.0(2) . . .
C(2) C(3) C(4) C(5) 0.2(3) . . .
C(2) C(3) C(4) C(9) -173.3(3) . . .
C(8) C(3) C(4) Ta(1) -126.3(3) . . .
C(8) C(3) C(4) C(5) 172.9(3) . . .
C(8) C(3) C(4) C(9) -0.6(5) . . .
Ta(1) C(4) C(5) C(1) -66.1(2) . . .
Ta(1) C(4) C(5) C(10) 121.9(4) . . .
C(3) C(4) C(5) Ta(1) 63.8(2) . . .
C(3) C(4) C(5) C(1) -2.3(3) . . .
C(3) C(4) C(5) C(10) -174.3(3) . . .
C(9) C(4) C(5) Ta(1) -122.5(3) . . .
C(9) C(4) C(5) C(1) 171.4(3) . . .
C(9) C(4) C(5) C(10) -0.6(6) . . .
S(1) C(11) C(12) C(13) 170.7(3) . . .
S(1) C(11) C(16) C(15) -172.0(3) . . .
C(12) C(11) C(16) C(15) -0.9(6) . . .
C(16) C(11) C(12) C(13) -0.6(6) . . .
C(11) C(12) C(13) C(14) 1.5(7) . . .
C(12) C(13) C(14) C(15) -0.8(6) . . .
C(12) C(13) C(14) C(17) 179.2(4) . . .
C(13) C(14) C(15) C(16) -0.8(6) . . .
C(17) C(14) C(15) C(16) 179.2(4) . . .
C(14) C(15) C(16) C(11) 1.7(6) . . .
S(2) C(18) C(19) C(20) -171.2(3) . . .
S(2) C(18) C(23) C(22) 172.3(3) . . .
C(19) C(18) C(23) C(22) 1.2(6) . . .
C(23) C(18) C(19) C(20) 0.2(5) . . .
C(18) C(19) C(20) C(21) -1.0(7) . . .
C(19) C(20) C(21) C(22) 0.4(6) . . .
C(19) C(20) C(21) C(24) -179.6(4) . . .
C(20) C(21) C(22) C(23) 1.1(7) . . .
C(24) C(21) C(22) C(23) -178.9(4) . . .
C(21) C(22) C(23) C(18) -1.9(7) . . .
C(30) C(29) C(31) C(30) 0.6(8) . 2_656 2_656
C(31) C(29) C(30) C(31) -0.6(8) 2_656 . .
C(29) C(30) C(31) C(29) 0.6(8) . . 2_656
