#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/35/4063548.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_4063548
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 Mo2 N2 O8 S4 Ta2 '
_chemical_formula_sum            'C62 H64 Mo2 N2 O8 S4 Ta2'
_chemical_formula_weight         1647.21
_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                109.8845(18)
_cell_angle_beta                 112.865(2)
_cell_angle_gamma                101.8279(17)
_cell_formula_units_Z            1
_cell_length_a                   12.085(2)
_cell_length_b                   12.083(2)
_cell_length_c                   13.180(2)
_cell_measurement_reflns_used    5318
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.3
_cell_volume                     1536.2(4)
_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    SHELXS97
_diffrn_ambient_temperature      193.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.932
_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  0.0455
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14746
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.133
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.5397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808.00
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6568
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0297P)²+3.4615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                5173
_reflns_number_total             6568
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om200596v_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        1536.2(5)
_cod_original_formula_sum        'C62 H64 Mo2 N2 O8 S4 Ta2 '
_cod_database_code               4063548
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 0.12564(3) 0.36387(2) -0.01051(2) 0.02212(8) Uani 1.00 1 d .
Mo(1) Mo 0.35042(6) 0.38460(5) 0.23501(5) 0.02693(14) Uani 1.00 1 d .
S(1) S 0.10703(17) 0.24643(16) 0.10418(15) 0.0275(3) Uani 1.00 1 d .
S(2) S 0.35757(16) 0.49707(16) 0.10390(15) 0.0264(3) Uani 1.00 1 d .
O(1) O 0.4285(7) 0.1699(6) 0.0977(5) 0.082(2) Uani 1.00 1 d .
O(2) O 0.3287(5) 0.6061(4) 0.4347(4) 0.0413(12) Uani 1.00 1 d .
O(3) O 0.3583(6) 0.2451(5) 0.3969(5) 0.0538(15) Uani 1.00 1 d .
O(4) O 0.6523(5) 0.5391(5) 0.3971(5) 0.0552(15) Uani 1.00 1 d .
N(1) N 0.0394(5) 0.4701(4) 0.0092(4) 0.0233(11) Uani 1.00 1 d .
C(1) C -0.0054(7) 0.2785(7) -0.2277(6) 0.042(2) Uani 1.00 1 d .
C(2) C -0.0255(7) 0.1738(6) -0.2021(6) 0.0362(17) Uani 1.00 1 d .
C(3) C 0.0930(7) 0.1537(6) -0.1633(5) 0.0324(16) Uani 1.00 1 d .
C(4) C 0.1837(7) 0.2453(6) -0.1651(6) 0.0332(16) Uani 1.00 1 d .
C(5) C 0.1239(7) 0.3229(6) -0.2020(6) 0.0361(17) Uani 1.00 1 d .
C(6) C -0.1055(8) 0.3280(8) -0.2784(6) 0.058(2) Uani 1.00 1 d .
C(7) C -0.1523(9) 0.0892(9) -0.2238(8) 0.084(3) Uani 1.00 1 d .
C(8) C 0.1055(10) 0.0388(7) -0.1443(7) 0.064(2) Uani 1.00 1 d .
C(9) C 0.3165(8) 0.2497(9) -0.1427(7) 0.062(2) Uani 1.00 1 d .
C(10) C 0.1878(12) 0.4267(8) -0.2235(8) 0.083(3) Uani 1.00 1 d .
C(11) C 0.0169(7) 0.2822(6) 0.1835(6) 0.0282(15) Uani 1.00 1 d .
C(12) C -0.1146(7) 0.2439(7) 0.1142(7) 0.045(2) Uani 1.00 1 d .
C(13) C -0.1912(8) 0.2535(8) 0.1702(7) 0.048(2) Uani 1.00 1 d .
C(14) C -0.1345(7) 0.3051(7) 0.2984(7) 0.0376(17) Uani 1.00 1 d .
C(15) C -0.0036(8) 0.3435(7) 0.3663(7) 0.0431(19) Uani 1.00 1 d .
C(16) C 0.0746(7) 0.3312(6) 0.3117(6) 0.0347(16) Uani 1.00 1 d .
C(17) C -0.2165(9) 0.3181(9) 0.3603(9) 0.063(2) Uani 1.00 1 d .
C(18) C 0.4001(6) 0.6657(6) 0.1830(6) 0.0281(14) Uani 1.00 1 d .
C(19) C 0.3706(7) 0.7300(7) 0.1147(7) 0.0431(19) Uani 1.00 1 d .
C(20) C 0.4156(8) 0.8615(7) 0.1699(8) 0.049(2) Uani 1.00 1 d .
C(21) C 0.4928(7) 0.9331(6) 0.2975(7) 0.0400(18) Uani 1.00 1 d .
C(22) C 0.5226(7) 0.8683(7) 0.3655(6) 0.0431(19) Uani 1.00 1 d .
C(23) C 0.4797(7) 0.7369(7) 0.3109(6) 0.0385(17) Uani 1.00 1 d .
C(24) C 0.5423(10) 1.0767(7) 0.3587(9) 0.065(2) Uani 1.00 1 d .
C(25) C 0.3931(8) 0.2454(8) 0.1379(7) 0.046(2) Uani 1.00 1 d .
C(26) C 0.3294(6) 0.5270(6) 0.3568(6) 0.0273(14) Uani 1.00 1 d .
C(27) C 0.3554(7) 0.2960(6) 0.3376(6) 0.0339(16) Uani 1.00 1 d .
C(28) C 0.5408(7) 0.4830(7) 0.3379(6) 0.0356(17) Uani 1.00 1 d .
C(29) C 0.0897(12) 0.0878(10) 0.5010(10) 0.080(3) Uani 1.00 1 d .
C(30) C -0.0302(13) 0.0909(10) 0.4730(9) 0.071(3) Uani 1.00 1 d .
C(31) C -0.1171(11) 0.0057(11) 0.4739(9) 0.073(3) Uani 1.00 1 d .
H(6A) H -0.1876 0.2796 -0.2878 0.069 Uiso 1.00 1 c R
H(6B) H -0.1191 0.3187 -0.3597 0.069 Uiso 1.00 1 c R
H(6C) H -0.0758 0.4185 -0.2212 0.069 Uiso 1.00 1 c R
H(7A) H -0.1377 0.0244 -0.1974 0.101 Uiso 1.00 1 c R
H(7B) H -0.2173 0.0471 -0.3125 0.101 Uiso 1.00 1 c R
H(7C) H -0.1838 0.1414 -0.1757 0.101 Uiso 1.00 1 c R
H(8A) H 0.0265 -0.0079 -0.1476 0.076 Uiso 1.00 1 c R
H(8B) H 0.1812 0.0677 -0.0630 0.076 Uiso 1.00 1 c R
H(8C) H 0.1168 -0.0176 -0.2099 0.076 Uiso 1.00 1 c R
H(9A) H 0.3606 0.3223 -0.1495 0.074 Uiso 1.00 1 c R
H(9B) H 0.3078 0.1702 -0.2049 0.074 Uiso 1.00 1 c R
H(9C) H 0.3676 0.2594 -0.0593 0.074 Uiso 1.00 1 c R
H(10A) H 0.1285 0.4688 -0.2484 0.100 Uiso 1.00 1 c R
H(10B) H 0.2078 0.3893 -0.2895 0.100 Uiso 1.00 1 c R
H(10C) H 0.2686 0.4895 -0.1466 0.100 Uiso 1.00 1 c R
H(12) H -0.1545 0.2101 0.0264 0.054 Uiso 1.00 1 c R
H(13) H -0.2830 0.2246 0.1204 0.057 Uiso 1.00 1 c R
H(15) H 0.0364 0.3801 0.4543 0.052 Uiso 1.00 1 c R
H(16) H 0.1657 0.3560 0.3614 0.042 Uiso 1.00 1 c R
H(17A) H -0.3082 0.2857 0.2968 0.075 Uiso 1.00 1 c R
H(17B) H -0.1877 0.4082 0.4178 0.075 Uiso 1.00 1 c R
H(17C) H -0.2069 0.2687 0.4064 0.075 Uiso 1.00 1 c R
H(19) H 0.3177 0.6825 0.0267 0.052 Uiso 1.00 1 c R
H(20) H 0.3933 0.9030 0.1198 0.058 Uiso 1.00 1 c R
H(22) H 0.5748 0.9158 0.4535 0.052 Uiso 1.00 1 c R
H(23) H 0.5046 0.6954 0.3605 0.046 Uiso 1.00 1 c R
H(24A) H 0.5953 1.1111 0.4489 0.078 Uiso 1.00 1 c R
H(24B) H 0.4682 1.1029 0.3398 0.078 Uiso 1.00 1 c R
H(24C) H 0.5956 1.1095 0.3271 0.078 Uiso 1.00 1 c R
H(29) H 0.1533 0.1508 0.5029 0.095 Uiso 1.00 1 c R
H(30) H -0.0513 0.1548 0.4528 0.085 Uiso 1.00 1 c R
H(31) H -0.1996 0.0102 0.4567 0.088 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)
;
Mo Mo -1.683 0.686
;
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) 103.24(6) yes . .
S(1) Ta(1) N(1) 107.5(2) yes . .
S(1) Ta(1) C(1) 123.7(2) yes . .
S(1) Ta(1) C(2) 89.7(2) yes . .
S(1) Ta(1) C(3) 82.3(2) yes . .
S(1) Ta(1) C(4) 108.2(2) yes . .
S(1) Ta(1) C(5) 137.7(2) yes . .
S(2) Ta(1) N(1) 107.41(14) yes . .
S(2) Ta(1) C(1) 123.3(2) yes . .
S(2) Ta(1) C(2) 137.7(2) yes . .
S(2) Ta(1) C(3) 107.4(2) yes . .
S(2) Ta(1) C(4) 82.08(15) yes . .
S(2) Ta(1) C(5) 89.73(18) yes . .
N(1) Ta(1) C(1) 88.4(2) yes . .
N(1) Ta(1) C(2) 106.5(2) yes . .
N(1) Ta(1) C(3) 140.2(2) yes . .
N(1) Ta(1) C(4) 139.6(2) yes . .
N(1) Ta(1) C(5) 106.6(3) yes . .
C(1) Ta(1) C(2) 34.6(3) yes . .
C(1) Ta(1) C(3) 56.3(3) yes . .
C(1) Ta(1) C(4) 55.9(3) yes . .
C(1) Ta(1) C(5) 34.3(3) yes . .
C(2) Ta(1) C(3) 33.9(2) yes . .
C(2) Ta(1) C(4) 55.7(2) yes . .
C(2) Ta(1) C(5) 56.7(2) yes . .
C(3) Ta(1) C(4) 32.7(2) yes . .
C(3) Ta(1) C(5) 55.3(2) yes . .
C(4) Ta(1) C(5) 33.1(3) yes . .
S(1) Mo(1) S(2) 97.03(6) yes . .
S(1) Mo(1) C(25) 91.9(2) yes . .
S(1) Mo(1) C(26) 93.91(18) yes . .
S(1) Mo(1) C(27) 85.70(19) yes . .
S(1) Mo(1) C(28) 176.6(2) yes . .
S(2) Mo(1) C(25) 91.7(3) yes . .
S(2) Mo(1) C(26) 94.1(2) yes . .
S(2) Mo(1) C(27) 176.3(2) yes . .
S(2) Mo(1) C(28) 85.7(2) yes . .
C(25) Mo(1) C(26) 171.3(3) yes . .
C(25) Mo(1) C(27) 85.7(4) yes . .
C(25) Mo(1) C(28) 85.9(3) yes . .
C(26) Mo(1) C(27) 88.2(3) yes . .
C(26) Mo(1) C(28) 88.0(3) yes . .
C(27) Mo(1) C(28) 91.5(3) yes . .
Ta(1) S(1) Mo(1) 79.85(6) yes . .
Ta(1) S(1) C(11) 116.1(2) yes . .
Mo(1) S(1) C(11) 114.19(17) yes . .
Ta(1) S(2) Mo(1) 79.85(6) yes . .
Ta(1) S(2) C(18) 115.8(2) yes . .
Mo(1) S(2) C(18) 114.0(3) yes . .
Ta(1) N(1) N(1) 164.6(4) yes . 2_565
Ta(1) C(1) C(2) 74.1(4) yes . .
Ta(1) C(1) C(5) 74.1(4) yes . .
Ta(1) C(1) C(6) 119.8(5) yes . .
C(2) C(1) C(5) 107.6(8) yes . .
C(2) C(1) C(6) 125.9(8) yes . .
C(5) C(1) C(6) 126.4(9) yes . .
Ta(1) C(2) C(1) 71.3(3) yes . .
Ta(1) C(2) C(3) 76.3(3) yes . .
Ta(1) C(2) C(7) 122.6(6) yes . .
C(1) C(2) C(3) 107.3(7) yes . .
C(1) C(2) C(7) 127.0(8) yes . .
C(3) C(2) C(7) 125.4(8) yes . .
Ta(1) C(3) C(2) 69.8(3) yes . .
Ta(1) C(3) C(4) 74.3(4) yes . .
Ta(1) C(3) C(8) 128.6(5) yes . .
C(2) C(3) C(4) 108.1(7) yes . .
C(2) C(3) C(8) 123.4(8) yes . .
C(4) C(3) C(8) 127.9(9) yes . .
Ta(1) C(4) C(3) 73.0(5) yes . .
Ta(1) C(4) C(5) 69.3(5) yes . .
Ta(1) C(4) C(9) 127.5(4) yes . .
C(3) C(4) C(5) 107.9(7) yes . .
C(3) C(4) C(9) 125.2(8) yes . .
C(5) C(4) C(9) 126.7(8) yes . .
Ta(1) C(5) C(1) 71.6(5) yes . .
Ta(1) C(5) C(4) 77.6(5) yes . .
Ta(1) C(5) C(10) 122.7(4) yes . .
C(1) C(5) C(4) 109.1(8) yes . .
C(1) C(5) C(10) 127.1(9) yes . .
C(4) C(5) C(10) 123.4(9) yes . .
S(1) C(11) C(12) 118.5(6) yes . .
S(1) C(11) C(16) 121.5(6) yes . .
C(12) C(11) C(16) 119.3(9) yes . .
C(11) C(12) C(13) 120.9(7) yes . .
C(12) C(13) C(14) 120.4(7) yes . .
C(13) C(14) C(15) 118.2(10) yes . .
C(13) C(14) C(17) 120.8(7) yes . .
C(15) C(14) C(17) 121.1(8) yes . .
C(14) C(15) C(16) 122.4(7) yes . .
C(11) C(16) C(15) 118.8(7) yes . .
S(2) C(18) C(19) 119.2(5) yes . .
S(2) C(18) C(23) 121.9(6) yes . .
C(19) C(18) C(23) 118.1(6) yes . .
C(18) C(19) C(20) 121.9(7) yes . .
C(19) C(20) C(21) 120.4(9) yes . .
C(20) C(21) C(22) 117.5(7) yes . .
C(20) C(21) C(24) 120.8(9) yes . .
C(22) C(21) C(24) 121.7(7) yes . .
C(21) C(22) C(23) 122.5(6) yes . .
C(18) C(23) C(22) 119.6(8) yes . .
Mo(1) C(25) O(1) 171.4(7) yes . .
Mo(1) C(26) O(2) 172.6(6) yes . .
Mo(1) C(27) O(3) 179.9(7) yes . .
Mo(1) C(28) O(4) 179.1(8) yes . .
C(30) C(29) C(31) 119.2(13) yes . 2_556
C(29) C(30) C(31) 120.5(13) yes . .
C(29) C(31) C(30) 120.4(13) yes 2_556 .
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) 119.5 no . .
C(13) C(12) H(12) 119.5 no . .
C(12) C(13) H(13) 119.8 no . .
C(14) C(13) H(13) 119.8 no . .
C(14) C(15) H(15) 118.8 no . .
C(16) C(15) H(15) 118.8 no . .
C(11) C(16) H(16) 120.6 no . .
C(15) C(16) H(16) 120.6 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) 119.0 no . .
C(20) C(19) H(19) 119.0 no . .
C(19) C(20) H(20) 119.8 no . .
C(21) C(20) H(20) 119.8 no . .
C(21) C(22) H(22) 118.7 no . .
C(23) C(22) H(22) 118.7 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) 120.4 no . .
C(31) C(29) H(29) 120.4 no 2_556 .
C(29) C(30) H(30) 119.8 no . .
C(31) C(30) H(30) 119.8 no . .
C(29) C(31) H(31) 119.8 no 2_556 .
C(30) C(31) H(31) 119.8 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) 2.438(2) yes .
Ta(1) S(2) 2.4363(15) yes .
Ta(1) N(1) 1.826(6) yes .
Ta(1) C(1) 2.359(6) yes .
Ta(1) C(2) 2.396(5) yes .
Ta(1) C(3) 2.481(7) yes .
Ta(1) C(4) 2.497(8) yes .
Ta(1) C(5) 2.392(9) yes .
Mo(1) S(1) 2.5494(16) yes .
Mo(1) S(2) 2.551(2) yes .
Mo(1) C(25) 2.033(10) yes .
Mo(1) C(26) 2.054(7) yes .
Mo(1) C(27) 1.981(9) yes .
Mo(1) C(28) 1.976(7) yes .
S(1) C(11) 1.799(9) yes .
S(2) C(18) 1.793(6) yes .
O(1) C(25) 1.143(13) yes .
O(2) C(26) 1.146(9) yes .
O(3) C(27) 1.142(12) yes .
O(4) C(28) 1.155(9) yes .
N(1) N(1) 1.308(9) yes 2_565
C(1) C(2) 1.415(13) yes .
C(1) C(5) 1.402(13) yes .
C(1) C(6) 1.486(14) yes .
C(2) C(3) 1.424(12) yes .
C(2) C(7) 1.514(14) yes .
C(3) C(4) 1.403(12) yes .
C(3) C(8) 1.519(13) yes .
C(4) C(5) 1.398(12) yes .
C(4) C(9) 1.500(13) yes .
C(5) C(10) 1.504(15) yes .
C(11) C(12) 1.362(10) yes .
C(11) C(16) 1.388(10) yes .
C(12) C(13) 1.391(16) yes .
C(13) C(14) 1.386(12) yes .
C(14) C(15) 1.354(11) yes .
C(14) C(17) 1.509(17) yes .
C(15) C(16) 1.396(15) yes .
C(18) C(19) 1.371(13) yes .
C(18) C(23) 1.385(8) yes .
C(19) C(20) 1.379(11) yes .
C(20) C(21) 1.381(10) yes .
C(21) C(22) 1.374(14) yes .
C(21) C(24) 1.505(11) yes .
C(22) C(23) 1.380(10) yes .
C(29) C(30) 1.36(2) yes .
C(29) C(31) 1.35(2) yes 2_556
C(30) C(31) 1.32(2) 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) 3.231(7) 2_666
O(2) O(4) 3.234(10) 2_666
O(2) C(17) 3.413(15) 2_566
O(2) C(24) 3.418(9) 2_676
O(2) C(27) 3.436(8) 2_666
O(2) C(28) 3.442(11) 2_666
O(3) O(2) 3.231(7) 2_666
O(3) O(4) 3.127(9) 2_666
O(3) C(7) 3.594(10) 2_555
O(3) C(23) 3.480(10) 2_666
O(3) C(24) 3.372(14) 1_545
O(3) C(26) 3.536(6) 2_666
O(3) C(28) 3.425(8) 2_666
O(4) O(2) 3.234(10) 2_666
O(4) O(3) 3.127(9) 2_666
O(4) C(10) 3.591(17) 2_665
O(4) C(16) 3.467(7) 2_666
O(4) C(17) 3.367(14) 1_655
O(4) C(26) 3.533(12) 2_666
O(4) C(27) 3.434(11) 2_666
C(7) O(3) 3.594(10) 2_555
C(8) C(12) 3.588(14) 2_555
C(10) O(4) 3.591(17) 2_665
C(12) C(8) 3.588(14) 2_555
C(16) O(4) 3.467(7) 2_666
C(17) O(2) 3.413(15) 2_566
C(17) O(4) 3.367(14) 1_455
C(23) O(3) 3.480(10) 2_666
C(24) O(2) 3.418(9) 2_676
C(24) O(3) 3.372(14) 1_565
C(26) O(3) 3.536(6) 2_666
C(26) O(4) 3.533(12) 2_666
C(27) O(2) 3.436(8) 2_666
C(27) O(4) 3.434(11) 2_666
C(28) O(2) 3.442(11) 2_666
C(28) O(3) 3.425(8) 2_666
S(1) H(8A) 3.343 2_555
S(2) H(9A) 3.346 2_665
O(1) H(13) 3.285 1_655
O(1) H(17A) 2.856 1_655
O(1) H(20) 3.292 1_545
O(1) H(24B) 3.434 1_545
O(1) H(24C) 3.333 1_545
O(2) H(17A) 3.458 2_566
O(2) H(17B) 3.065 2_566
O(2) H(17C) 3.161 2_566
O(2) H(24A) 2.987 2_676
O(2) H(24B) 3.302 2_676
O(2) H(24C) 3.411 2_676
O(3) H(7A) 3.130 2_555
O(3) H(7B) 3.162 2_555
O(3) H(22) 3.215 2_666
O(3) H(23) 2.705 2_666
O(3) H(24A) 3.525 1_545
O(3) H(24B) 2.473 1_545
O(3) H(29) 3.465 .
O(4) H(10B) 2.778 2_665
O(4) H(15) 3.227 2_666
O(4) H(16) 2.692 2_666
O(4) H(17A) 3.112 1_655
O(4) H(17B) 2.730 1_655
O(4) H(29) 3.453 2_666
C(6) H(17C) 3.595 1_554
C(6) H(24A) 3.531 1_444
C(11) H(8A) 3.085 2_555
C(11) H(8C) 3.468 2_555
C(12) H(8A) 3.345 2_555
C(12) H(8B) 3.447 2_555
C(12) H(8C) 3.377 2_555
C(13) H(8C) 3.303 2_555
C(14) H(8C) 3.349 2_555
C(14) H(30) 3.181 .
C(15) H(8C) 3.421 2_555
C(15) H(15) 3.578 2_566
C(15) H(17B) 2.946 2_566
C(15) H(30) 2.927 .
C(16) H(8A) 3.417 2_555
C(16) H(8C) 3.471 2_555
C(16) H(17B) 3.363 2_566
C(17) H(6B) 3.407 1_556
C(17) H(15) 3.250 2_566
C(17) H(24C) 2.799 1_445
C(17) H(30) 3.274 .
C(18) H(9A) 3.073 2_665
C(18) H(9B) 3.525 2_665
C(19) H(9A) 3.322 2_665
C(19) H(9B) 3.389 2_665
C(19) H(9C) 3.499 2_665
C(20) H(9B) 3.313 2_665
C(21) H(9B) 3.367 2_665
C(21) H(31) 3.206 1_665
C(22) H(9B) 3.462 2_665
C(22) H(24A) 3.243 2_676
C(22) H(31) 2.959 1_665
C(23) H(9A) 3.388 2_665
C(23) H(9B) 3.532 2_665
C(24) H(17A) 3.314 1_665
C(24) H(17C) 3.099 1_665
C(24) H(22) 3.280 2_676
C(24) H(31) 3.263 1_665
C(25) H(17A) 3.220 1_655
C(25) H(24B) 3.570 1_545
C(27) H(7A) 3.537 2_555
C(27) H(24B) 2.937 1_545
C(28) H(10B) 3.503 2_665
C(28) H(17A) 3.313 1_655
C(28) H(17B) 3.445 1_655
C(29) H(7B) 3.530 2_555
C(29) H(8C) 3.339 2_555
C(29) H(9B) 3.365 1_556
C(29) H(10B) 3.301 1_556
C(30) H(6B) 3.538 1_556
C(30) H(8C) 2.935 2_555
C(30) H(9B) 3.545 2_555
C(30) H(10B) 3.485 1_556
C(30) H(15) 3.537 .
C(30) H(17C) 3.414 .
C(31) H(7B) 3.402 1_556
C(31) H(8C) 3.532 2_555
C(31) H(9B) 2.986 2_555
C(31) H(22) 3.532 1_445
H(6A) H(24A) 3.000 1_444
H(6B) C(17) 3.407 1_554
H(6B) C(30) 3.538 1_554
H(6B) H(17B) 3.331 1_554
H(6B) H(17C) 2.630 1_554
H(6B) H(24A) 3.154 1_444
H(6B) H(30) 3.100 1_554
H(6B) H(31) 3.353 1_554
H(7A) O(3) 3.130 2_555
H(7A) C(27) 3.537 2_555
H(7B) O(3) 3.162 2_555
H(7B) C(29) 3.530 2_555
H(7B) C(31) 3.402 1_554
H(7B) H(22) 2.712 1_444
H(7B) H(24A) 3.528 1_444
H(7B) H(29) 3.286 2_555
H(7B) H(31) 3.019 1_554
H(8A) S(1) 3.343 2_555
H(8A) C(11) 3.085 2_555
H(8A) C(12) 3.345 2_555
H(8A) C(16) 3.417 2_555
H(8B) C(12) 3.447 2_555
H(8B) H(12) 3.518 2_555
H(8C) C(11) 3.468 2_555
H(8C) C(12) 3.377 2_555
H(8C) C(13) 3.303 2_555
H(8C) C(14) 3.349 2_555
H(8C) C(15) 3.421 2_555
H(8C) C(16) 3.471 2_555
H(8C) C(29) 3.339 2_555
H(8C) C(30) 2.935 2_555
H(8C) C(31) 3.532 2_555
H(8C) H(29) 3.461 2_555
H(8C) H(30) 2.739 2_555
H(9A) S(2) 3.346 2_665
H(9A) C(18) 3.073 2_665
H(9A) C(19) 3.322 2_665
H(9A) C(23) 3.388 2_665
H(9B) C(18) 3.525 2_665
H(9B) C(19) 3.389 2_665
H(9B) C(20) 3.313 2_665
H(9B) C(21) 3.367 2_665
H(9B) C(22) 3.462 2_665
H(9B) C(23) 3.532 2_665
H(9B) C(29) 3.365 1_554
H(9B) C(30) 3.545 2_555
H(9B) C(31) 2.986 2_555
H(9B) H(29) 3.463 1_554
H(9B) H(31) 2.831 2_555
H(9C) C(19) 3.499 2_665
H(9C) H(19) 3.545 2_665
H(10A) H(15) 3.317 1_554
H(10B) O(4) 2.778 2_665
H(10B) C(28) 3.503 2_665
H(10B) C(29) 3.301 1_554
H(10B) C(30) 3.485 1_554
H(10B) H(15) 3.150 1_554
H(10B) H(29) 2.947 1_554
H(10B) H(30) 3.305 1_554
H(12) H(8B) 3.518 2_555
H(13) O(1) 3.285 1_455
H(15) O(4) 3.227 2_666
H(15) C(15) 3.578 2_566
H(15) C(17) 3.250 2_566
H(15) C(30) 3.537 .
H(15) H(10A) 3.317 1_556
H(15) H(10B) 3.150 1_556
H(15) H(15) 3.180 2_566
H(15) H(17B) 2.341 2_566
H(15) H(29) 3.492 .
H(15) H(30) 2.701 .
H(16) O(4) 2.692 2_666
H(16) H(17B) 3.179 2_566
H(16) H(29) 3.587 .
H(17A) O(1) 2.856 1_455
H(17A) O(2) 3.458 2_566
H(17A) O(4) 3.112 1_455
H(17A) C(24) 3.314 1_445
H(17A) C(25) 3.220 1_455
H(17A) C(28) 3.313 1_455
H(17A) H(24B) 3.478 1_445
H(17A) H(24C) 2.443 1_445
H(17B) O(2) 3.065 2_566
H(17B) O(4) 2.730 1_455
H(17B) C(15) 2.946 2_566
H(17B) C(16) 3.363 2_566
H(17B) C(28) 3.445 1_455
H(17B) H(6B) 3.331 1_556
H(17B) H(15) 2.341 2_566
H(17B) H(16) 3.179 2_566
H(17B) H(24C) 3.475 1_445
H(17C) O(2) 3.161 2_566
H(17C) C(6) 3.595 1_556
H(17C) C(24) 3.099 1_445
H(17C) C(30) 3.414 .
H(17C) H(6B) 2.630 1_556
H(17C) H(24A) 3.091 1_445
H(17C) H(24C) 2.302 1_445
H(17C) H(30) 2.557 .
H(17C) H(31) 3.417 .
H(19) H(9C) 3.545 2_665
H(20) O(1) 3.292 1_565
H(22) O(3) 3.215 2_666
H(22) C(24) 3.280 2_676
H(22) C(31) 3.532 1_665
H(22) H(7B) 2.712 1_666
H(22) H(22) 3.232 2_676
H(22) H(24A) 2.837 2_676
H(22) H(24B) 3.036 2_676
H(22) H(29) 3.421 2_666
H(22) H(31) 2.709 1_665
H(23) O(3) 2.705 2_666
H(23) H(24A) 3.571 2_676
H(23) H(29) 3.546 2_666
H(24A) O(2) 2.987 2_676
H(24A) O(3) 3.525 1_565
H(24A) C(6) 3.531 1_666
H(24A) C(22) 3.243 2_676
H(24A) H(6A) 3.000 1_666
H(24A) H(6B) 3.154 1_666
H(24A) H(7B) 3.528 1_666
H(24A) H(17C) 3.091 1_665
H(24A) H(22) 2.837 2_676
H(24A) H(23) 3.571 2_676
H(24A) H(31) 2.961 1_665
H(24B) O(1) 3.434 1_565
H(24B) O(2) 3.302 2_676
H(24B) O(3) 2.473 1_565
H(24B) C(25) 3.570 1_565
H(24B) C(27) 2.937 1_565
H(24B) H(17A) 3.478 1_665
H(24B) H(22) 3.036 2_676
H(24C) O(1) 3.333 1_565
H(24C) O(2) 3.411 2_676
H(24C) C(17) 2.799 1_665
H(24C) H(17A) 2.443 1_665
H(24C) H(17B) 3.475 1_665
H(24C) H(17C) 2.302 1_665
H(24C) H(31) 3.133 1_665
H(29) O(3) 3.465 .
H(29) O(4) 3.453 2_666
H(29) H(7B) 3.286 2_555
H(29) H(8C) 3.461 2_555
H(29) H(9B) 3.463 1_556
H(29) H(10B) 2.947 1_556
H(29) H(15) 3.492 .
H(29) H(16) 3.587 .
H(29) H(22) 3.421 2_666
H(29) H(23) 3.546 2_666
H(30) C(14) 3.181 .
H(30) C(15) 2.927 .
H(30) C(17) 3.274 .
H(30) H(6B) 3.100 1_556
H(30) H(8C) 2.739 2_555
H(30) H(10B) 3.305 1_556
H(30) H(15) 2.701 .
H(30) H(17C) 2.557 .
H(31) C(21) 3.206 1_445
H(31) C(22) 2.959 1_445
H(31) C(24) 3.263 1_445
H(31) H(6B) 3.353 1_556
H(31) H(7B) 3.019 1_556
H(31) H(9B) 2.831 2_555
H(31) H(17C) 3.417 .
H(31) H(22) 2.709 1_445
H(31) H(24A) 2.961 1_445
H(31) H(24C) 3.133 1_445
N(1) N(1) 1.308(9) 2_565
Ta(1) Ta(1) 4.9245(4) 2_565
Ta(1) Mo(1) 3.2018(6) .
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) Mo(1) -1.34(7) . . .
S(1) Ta(1) S(2) C(18) -113.2(3) . . .
S(2) Ta(1) S(1) Mo(1) 1.34(7) . . .
S(2) Ta(1) S(1) C(11) 113.42(19) . . .
S(1) Ta(1) N(1) N(1) -124(2) . . 2_565
N(1) Ta(1) S(1) Mo(1) -112.01(13) . . .
N(1) Ta(1) S(1) C(11) 0.06(15) . . .
S(1) Ta(1) C(1) C(2) -12.7(6) . . .
S(1) Ta(1) C(1) C(5) -126.8(4) . . .
S(1) Ta(1) C(1) C(6) 109.9(7) . . .
C(1) Ta(1) S(1) Mo(1) 147.9(3) . . .
C(1) Ta(1) S(1) C(11) -100.0(3) . . .
S(1) Ta(1) C(2) C(1) 169.4(5) . . .
S(1) Ta(1) C(2) C(3) -76.6(5) . . .
S(1) Ta(1) C(2) C(7) 46.9(7) . . .
C(2) Ta(1) S(1) Mo(1) 140.7(2) . . .
C(2) Ta(1) S(1) C(11) -107.2(2) . . .
S(1) Ta(1) C(3) C(2) 101.0(5) . . .
S(1) Ta(1) C(3) C(4) -142.4(4) . . .
S(1) Ta(1) C(3) C(8) -16.1(8) . . .
C(3) Ta(1) S(1) Mo(1) 107.55(19) . . .
C(3) Ta(1) S(1) C(11) -140.4(2) . . .
S(1) Ta(1) C(4) C(3) 39.5(4) . . .
S(1) Ta(1) C(4) C(5) 156.8(3) . . .
S(1) Ta(1) C(4) C(9) -82.2(8) . . .
C(4) Ta(1) S(1) Mo(1) 87.23(15) . . .
C(4) Ta(1) S(1) C(11) -160.7(2) . . .
S(1) Ta(1) C(5) C(1) 81.5(6) . . .
S(1) Ta(1) C(5) C(4) -33.7(5) . . .
S(1) Ta(1) C(5) C(10) -155.7(7) . . .
C(5) Ta(1) S(1) Mo(1) 105.9(3) . . .
C(5) Ta(1) S(1) C(11) -142.1(3) . . .
S(2) Ta(1) N(1) N(1) 125(2) . . 2_565
N(1) Ta(1) S(2) Mo(1) 112.1(2) . . .
N(1) Ta(1) S(2) C(18) 0.2(4) . . .
S(2) Ta(1) C(1) C(2) 127.4(4) . . .
S(2) Ta(1) C(1) C(5) 13.3(6) . . .
S(2) Ta(1) C(1) C(6) -110.0(7) . . .
C(1) Ta(1) S(2) Mo(1) -148.1(2) . . .
C(1) Ta(1) S(2) C(18) 100.1(4) . . .
S(2) Ta(1) C(2) C(1) -81.0(6) . . .
S(2) Ta(1) C(2) C(3) 33.0(6) . . .
S(2) Ta(1) C(2) C(7) 156.5(6) . . .
C(2) Ta(1) S(2) Mo(1) -105.9(3) . . .
C(2) Ta(1) S(2) C(18) 142.2(4) . . .
S(2) Ta(1) C(3) C(2) -157.4(4) . . .
S(2) Ta(1) C(3) C(4) -40.9(4) . . .
S(2) Ta(1) C(3) C(8) 85.4(8) . . .
C(3) Ta(1) S(2) Mo(1) -87.3(2) . . .
C(3) Ta(1) S(2) C(18) 160.8(3) . . .
S(2) Ta(1) C(4) C(3) 140.9(4) . . .
S(2) Ta(1) C(4) C(5) -101.8(3) . . .
S(2) Ta(1) C(4) C(9) 19.2(8) . . .
C(4) Ta(1) S(2) Mo(1) -108.3(2) . . .
C(4) Ta(1) S(2) C(18) 139.9(4) . . .
S(2) Ta(1) C(5) C(1) -168.9(5) . . .
S(2) Ta(1) C(5) C(4) 75.8(3) . . .
S(2) Ta(1) C(5) C(10) -46.1(8) . . .
C(5) Ta(1) S(2) Mo(1) -140.6(2) . . .
C(5) Ta(1) S(2) C(18) 107.5(4) . . .
N(1) Ta(1) C(1) C(2) -122.8(5) . . .
N(1) Ta(1) C(1) C(5) 123.1(5) . . .
N(1) Ta(1) C(1) C(6) -0.1(5) . . .
C(1) Ta(1) N(1) N(1) 1(2) . . 2_565
N(1) Ta(1) C(2) C(1) 61.2(6) . . .
N(1) Ta(1) C(2) C(3) 175.2(5) . . .
N(1) Ta(1) C(2) C(7) -61.2(8) . . .
C(2) Ta(1) N(1) N(1) -29(2) . . 2_565
N(1) Ta(1) C(3) C(2) -7.2(7) . . .
N(1) Ta(1) C(3) C(4) 109.4(5) . . .
N(1) Ta(1) C(3) C(8) -124.3(8) . . .
C(3) Ta(1) N(1) N(1) -25(2) . . 2_565
N(1) Ta(1) C(4) C(3) -111.5(5) . . .
N(1) Ta(1) C(4) C(5) 5.8(5) . . .
N(1) Ta(1) C(4) C(9) 126.8(8) . . .
C(4) Ta(1) N(1) N(1) 27(2) . . 2_565
N(1) Ta(1) C(5) C(1) -60.8(5) . . .
N(1) Ta(1) C(5) C(4) -176.1(3) . . .
N(1) Ta(1) C(5) C(10) 62.0(8) . . .
C(5) Ta(1) N(1) N(1) 30(2) . . 2_565
C(1) Ta(1) C(2) C(3) 114.0(8) . . .
C(1) Ta(1) C(2) C(7) -122.5(10) . . .
C(2) Ta(1) C(1) C(5) -114.1(8) . . .
C(2) Ta(1) C(1) C(6) 122.7(10) . . .
C(1) Ta(1) C(3) C(2) -38.6(5) . . .
C(1) Ta(1) C(3) C(4) 78.0(5) . . .
C(1) Ta(1) C(3) C(8) -155.7(9) . . .
C(3) Ta(1) C(1) C(2) 37.8(5) . . .
C(3) Ta(1) C(1) C(5) -76.3(5) . . .
C(3) Ta(1) C(1) C(6) 160.4(8) . . .
C(1) Ta(1) C(4) C(3) -79.3(4) . . .
C(1) Ta(1) C(4) C(5) 38.0(4) . . .
C(1) Ta(1) C(4) C(9) 159.0(9) . . .
C(4) Ta(1) C(1) C(2) 77.4(5) . . .
C(4) Ta(1) C(1) C(5) -36.7(5) . . .
C(4) Ta(1) C(1) C(6) -159.9(8) . . .
C(1) Ta(1) C(5) C(4) -115.2(6) . . .
C(1) Ta(1) C(5) C(10) 122.8(11) . . .
C(5) Ta(1) C(1) C(2) 114.1(8) . . .
C(5) Ta(1) C(1) C(6) -123.2(9) . . .
C(2) Ta(1) C(3) C(4) 116.5(7) . . .
C(2) Ta(1) C(3) C(8) -117.1(10) . . .
C(3) Ta(1) C(2) C(1) -114.0(8) . . .
C(3) Ta(1) C(2) C(7) 123.5(10) . . .
C(2) Ta(1) C(4) C(3) -37.2(4) . . .
C(2) Ta(1) C(4) C(5) 80.2(4) . . .
C(2) Ta(1) C(4) C(9) -158.9(9) . . .
C(4) Ta(1) C(2) C(1) -78.1(6) . . .
C(4) Ta(1) C(2) C(3) 35.8(5) . . .
C(4) Ta(1) C(2) C(7) 159.4(9) . . .
C(2) Ta(1) C(5) C(1) 38.4(5) . . .
C(2) Ta(1) C(5) C(4) -76.9(4) . . .
C(2) Ta(1) C(5) C(10) 161.2(9) . . .
C(5) Ta(1) C(2) C(1) -38.0(5) . . .
C(5) Ta(1) C(2) C(3) 76.0(5) . . .
C(5) Ta(1) C(2) C(7) -160.5(9) . . .
C(3) Ta(1) C(4) C(5) 117.3(5) . . .
C(3) Ta(1) C(4) C(9) -121.7(10) . . .
C(4) Ta(1) C(3) C(2) -116.5(7) . . .
C(4) Ta(1) C(3) C(8) 126.3(10) . . .
C(3) Ta(1) C(5) C(1) 79.5(5) . . .
C(3) Ta(1) C(5) C(4) -35.7(3) . . .
C(3) Ta(1) C(5) C(10) -157.7(9) . . .
C(5) Ta(1) C(3) C(2) -80.3(5) . . .
C(5) Ta(1) C(3) C(4) 36.2(4) . . .
C(5) Ta(1) C(3) C(8) 162.5(9) . . .
C(4) Ta(1) C(5) C(1) 115.2(6) . . .
C(4) Ta(1) C(5) C(10) -121.9(10) . . .
C(5) Ta(1) C(4) C(3) -117.3(5) . . .
C(5) Ta(1) C(4) C(9) 121.0(10) . . .
S(1) Mo(1) S(2) Ta(1) 1.25(6) . . .
S(1) Mo(1) S(2) C(18) 115.1(2) . . .
S(2) Mo(1) S(1) Ta(1) -1.25(6) . . .
S(2) Mo(1) S(1) C(11) -115.4(3) . . .
C(25) Mo(1) S(1) Ta(1) -93.2(3) . . .
C(25) Mo(1) S(1) C(11) 152.7(4) . . .
C(26) Mo(1) S(1) Ta(1) 93.3(2) . . .
C(26) Mo(1) S(1) C(11) -20.8(4) . . .
C(27) Mo(1) S(1) Ta(1) -178.7(2) . . .
C(27) Mo(1) S(1) C(11) 67.1(4) . . .
C(25) Mo(1) S(2) Ta(1) 93.3(2) . . .
C(25) Mo(1) S(2) C(18) -152.8(3) . . .
C(26) Mo(1) S(2) Ta(1) -93.20(17) . . .
C(26) Mo(1) S(2) C(18) 20.6(3) . . .
C(28) Mo(1) S(2) Ta(1) 179.2(2) . . .
C(28) Mo(1) S(2) C(18) -67.0(3) . . .
Ta(1) S(1) C(11) C(12) 70.0(7) . . .
Ta(1) S(1) C(11) C(16) -119.1(6) . . .
Mo(1) S(1) C(11) C(12) 160.3(6) . . .
Mo(1) S(1) C(11) C(16) -28.8(7) . . .
Ta(1) S(2) C(18) C(19) -70.9(8) . . .
Ta(1) S(2) C(18) C(23) 119.5(7) . . .
Mo(1) S(2) C(18) C(19) -160.9(6) . . .
Mo(1) S(2) C(18) C(23) 29.5(8) . . .
Ta(1) C(1) C(2) C(3) -68.5(4) . . .
Ta(1) C(1) C(2) C(7) 117.2(8) . . .
Ta(1) C(1) C(5) C(4) 69.2(5) . . .
Ta(1) C(1) C(5) C(10) -117.5(7) . . .
C(2) C(1) C(5) Ta(1) -67.1(5) . . .
C(2) C(1) C(5) C(4) 2.1(8) . . .
C(2) C(1) C(5) C(10) 175.3(7) . . .
C(5) C(1) C(2) Ta(1) 67.1(4) . . .
C(5) C(1) C(2) C(3) -1.3(7) . . .
C(5) C(1) C(2) C(7) -175.7(7) . . .
C(6) C(1) C(2) Ta(1) -115.6(7) . . .
C(6) C(1) C(2) C(3) 176.0(7) . . .
C(6) C(1) C(2) C(7) 1.7(12) . . .
C(6) C(1) C(5) Ta(1) 115.6(7) . . .
C(6) C(1) C(5) C(4) -175.2(7) . . .
C(6) C(1) C(5) C(10) -1.9(12) . . .
Ta(1) C(2) C(3) C(4) -64.9(4) . . .
Ta(1) C(2) C(3) C(8) 123.6(7) . . .
C(1) C(2) C(3) Ta(1) 65.0(4) . . .
C(1) C(2) C(3) C(4) 0.1(6) . . .
C(1) C(2) C(3) C(8) -171.4(7) . . .
C(7) C(2) C(3) Ta(1) -120.5(8) . . .
C(7) C(2) C(3) C(4) 174.5(7) . . .
C(7) C(2) C(3) C(8) 3.0(12) . . .
Ta(1) C(3) C(4) C(5) -60.8(5) . . .
Ta(1) C(3) C(4) C(9) 124.3(6) . . .
C(2) C(3) C(4) Ta(1) 62.0(4) . . .
C(2) C(3) C(4) C(5) 1.2(7) . . .
C(2) C(3) C(4) C(9) -173.7(6) . . .
C(8) C(3) C(4) Ta(1) -127.0(7) . . .
C(8) C(3) C(4) C(5) 172.2(6) . . .
C(8) C(3) C(4) C(9) -2.7(11) . . .
Ta(1) C(4) C(5) C(1) -65.2(5) . . .
Ta(1) C(4) C(5) C(10) 121.2(6) . . .
C(3) C(4) C(5) Ta(1) 63.2(5) . . .
C(3) C(4) C(5) C(1) -2.0(8) . . .
C(3) C(4) C(5) C(10) -175.6(6) . . .
C(9) C(4) C(5) Ta(1) -122.0(6) . . .
C(9) C(4) C(5) C(1) 172.7(6) . . .
C(9) C(4) C(5) C(10) -0.8(11) . . .
S(1) C(11) C(12) C(13) 171.3(7) . . .
S(1) C(11) C(16) C(15) -172.8(6) . . .
C(12) C(11) C(16) C(15) -2.0(12) . . .
C(16) C(11) C(12) C(13) 0.1(11) . . .
C(11) C(12) C(13) C(14) 1.4(15) . . .
C(12) C(13) C(14) C(15) -1.0(14) . . .
C(12) C(13) C(14) C(17) 178.9(9) . . .
C(13) C(14) C(15) C(16) -0.9(14) . . .
C(17) C(14) C(15) C(16) 179.2(9) . . .
C(14) C(15) C(16) C(11) 2.4(13) . . .
S(2) C(18) C(19) C(20) -171.3(8) . . .
S(2) C(18) C(23) C(22) 172.0(7) . . .
C(19) C(18) C(23) C(22) 2.3(14) . . .
C(23) C(18) C(19) C(20) -1.4(14) . . .
C(18) C(19) C(20) C(21) 0.0(15) . . .
C(19) C(20) C(21) C(22) 0.3(12) . . .
C(19) C(20) C(21) C(24) -179.9(8) . . .
C(20) C(21) C(22) C(23) 0.7(13) . . .
C(24) C(21) C(22) C(23) -179.0(10) . . .
C(21) C(22) C(23) C(18) -2.1(15) . . .
C(30) C(29) C(31) C(30) -1.9(16) . 2_556 2_556
C(31) C(29) C(30) C(31) 1.9(16) 2_556 . .
C(29) C(30) C(31) C(29) -1.9(16) . . 2_556
