#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302788.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_4302788
loop_
_publ_author_name
'Vitalie Stavila'
'John H. Thurston'
'Kenton H. Whitmire'
_publ_section_title
;
Selective Arylation Reactions of Bismuth-Transition Metal Salicylate
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6945
_journal_page_last               6951
_journal_paper_doi               10.1021/ic9010357
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C66 H68 Bi2 O24 Ta2'
_chemical_formula_weight         2025.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.121(3)
_cell_length_b                   19.459(4)
_cell_length_c                   14.121(3)
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      46.525
_cell_measurement_theta_min      4.865
_cell_volume                     3498.5(14)
_computing_cell_refinement       'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_data_collection       'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_data_reduction        'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15138
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    8.208
_exptl_absorpt_correction_T_max  0.51900
_exptl_absorpt_correction_T_min  0.35200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Scheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0218
_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)+(0.0232P)²+2.0231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                4298
_reflns_number_total             5032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9010357_si_005_1.cif
_cod_data_source_block           PhBiTa_Compound_3
_cod_original_cell_volume        3498.6(12)
_cod_database_code               4302788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.094438(14) 0.157547(8) 0.515423(13) 0.04519(7) Uani 1 1 d . . .
Ta2 Ta 0.336269(17) -0.042060(11) 0.602837(17) 0.05781(8) Uani 1 1 d . . .
O11 O 0.1852(3) -0.07278(16) 0.5288(3) 0.0589(9) Uani 1 1 d . . .
O12 O 0.0283(3) -0.07613(19) 0.4272(3) 0.0727(11) Uani 1 1 d . . .
O13 O 0.3301(3) 0.00097(18) 0.4773(3) 0.0628(9) Uani 1 1 d . . .
O21 O 0.2525(3) 0.04695(16) 0.6220(2) 0.0552(8) Uani 1 1 d . . .
O22 O 0.1699(2) 0.12752(16) 0.6820(2) 0.0517(8) Uani 1 1 d . . .
O23 O 0.2942(3) -0.06841(17) 0.7211(3) 0.0636(9) Uani 1 1 d . . .
O31 O 0.1395(3) 0.23918(17) 0.4014(2) 0.0565(9) Uani 1 1 d . . .
O32 O 0.2578(3) 0.22234(17) 0.5387(3) 0.0594(9) Uani 1 1 d . . .
O33 O 0.4333(3) 0.2895(3) 0.5732(4) 0.0997(14) Uani 1 1 d D . .
H32A H 0.390(3) 0.256(3) 0.587(2) 0.120 Uiso 1 1 d D . .
O51 O 0.3869(3) -0.12687(19) 0.5797(3) 0.0802(12) Uani 1 1 d . . .
O61 O 0.4596(3) 0.0010(2) 0.6632(3) 0.0756(11) Uani 1 1 d . . .
O71 O -0.0711(3) 0.16256(19) 0.3847(3) 0.0676(10) Uani 1 1 d D . .
H71C H -0.1245(15) 0.142(2) 0.403(2) 0.081 Uiso 1 1 d D . .
C11 C 0.1490(4) 0.0026(2) 0.3899(3) 0.0483(12) Uani 1 1 d . . .
C12 C 0.2527(4) 0.0264(3) 0.4056(4) 0.0536(13) Uani 1 1 d . . .
C13 C 0.2763(5) 0.0772(3) 0.3447(5) 0.0712(16) Uani 1 1 d . . .
H13A H 0.3449 0.0929 0.3539 0.085 Uiso 1 1 calc R . .
C14 C 0.1989(6) 0.1041(3) 0.2714(5) 0.0803(18) Uani 1 1 d . . .
H14A H 0.2152 0.1384 0.2316 0.096 Uiso 1 1 calc R . .
C15 C 0.0974(5) 0.0809(3) 0.2558(4) 0.0741(16) Uani 1 1 d . . .
H15A H 0.0455 0.0997 0.2057 0.089 Uiso 1 1 calc R . .
C16 C 0.0721(4) 0.0306(3) 0.3133(4) 0.0599(14) Uani 1 1 d . . .
H16A H 0.0033 0.0147 0.3016 0.072 Uiso 1 1 calc R . .
C17 C 0.1177(4) -0.0520(2) 0.4518(4) 0.0519(12) Uani 1 1 d . . .
C21 C 0.2315(3) 0.0333(2) 0.7843(4) 0.0467(12) Uani 1 1 d . . .
C22 C 0.2669(4) -0.0349(2) 0.7936(4) 0.0516(12) Uani 1 1 d . . .
C23 C 0.2740(4) -0.0690(3) 0.8823(4) 0.0706(16) Uani 1 1 d . . .
H23A H 0.2956 -0.1146 0.8889 0.085 Uiso 1 1 calc R . .
C24 C 0.2494(5) -0.0358(4) 0.9597(5) 0.0798(18) Uani 1 1 d . . .
H24A H 0.2549 -0.0592 1.0182 0.096 Uiso 1 1 calc R . .
C25 C 0.2168(5) 0.0313(3) 0.9517(4) 0.0753(16) Uani 1 1 d . . .
H25A H 0.2015 0.0539 1.0047 0.090 Uiso 1 1 calc R . .
C26 C 0.2068(4) 0.0650(3) 0.8642(4) 0.0616(14) Uani 1 1 d . . .
H26A H 0.1830 0.1102 0.8584 0.074 Uiso 1 1 calc R . .
C27 C 0.2170(3) 0.0713(2) 0.6926(4) 0.0466(12) Uani 1 1 d . . .
C31 C 0.3020(4) 0.2990(2) 0.4231(4) 0.0516(12) Uani 1 1 d . . .
C32 C 0.3982(4) 0.3171(3) 0.4840(4) 0.0633(14) Uani 1 1 d D . .
C33 C 0.4616(5) 0.3652(3) 0.4540(6) 0.086(2) Uani 1 1 d . . .
H33A H 0.5254 0.3778 0.4952 0.103 Uiso 1 1 calc R . .
C34 C 0.4298(6) 0.3937(4) 0.3644(6) 0.101(2) Uani 1 1 d . . .
H34A H 0.4730 0.4256 0.3443 0.121 Uiso 1 1 calc R . .
C35 C 0.3360(6) 0.3769(4) 0.3025(6) 0.101(2) Uani 1 1 d . . .
H35A H 0.3157 0.3978 0.2416 0.121 Uiso 1 1 calc R . .
C36 C 0.2709(5) 0.3285(3) 0.3307(5) 0.0781(18) Uani 1 1 d . . .
H36A H 0.2076 0.3160 0.2885 0.094 Uiso 1 1 calc R . .
C37 C 0.2301(4) 0.2511(2) 0.4548(4) 0.0501(12) Uani 1 1 d . . .
C41 C 0.0237(4) 0.2450(2) 0.5797(4) 0.0506(12) Uani 1 1 d . . .
C42 C 0.0069(4) 0.3070(3) 0.5325(4) 0.0696(16) Uani 1 1 d . . .
H42A H 0.0270 0.3131 0.4743 0.084 Uiso 1 1 calc R . .
C43 C -0.0400(5) 0.3609(3) 0.5708(6) 0.095(2) Uani 1 1 d . . .
H43A H -0.0517 0.4027 0.5381 0.114 Uiso 1 1 calc R . .
C44 C -0.0687(5) 0.3523(4) 0.6557(6) 0.097(2) Uani 1 1 d . . .
H44A H -0.0984 0.3886 0.6825 0.116 Uiso 1 1 calc R . .
C45 C -0.0540(5) 0.2901(4) 0.7025(5) 0.097(2) Uani 1 1 d . . .
H45A H -0.0760 0.2838 0.7597 0.116 Uiso 1 1 calc R . .
C46 C -0.0068(5) 0.2367(3) 0.6649(4) 0.0754(17) Uani 1 1 d . . .
H46A H 0.0043 0.1949 0.6977 0.091 Uiso 1 1 calc R . .
C51 C 0.4030(7) -0.1913(4) 0.5417(7) 0.141(4) Uani 1 1 d . . .
H51A H 0.4123 -0.2251 0.5936 0.169 Uiso 1 1 calc R . .
H51B H 0.4674 -0.1899 0.5195 0.169 Uiso 1 1 calc R . .
C52 C 0.3200(8) -0.2132(5) 0.4631(7) 0.175(5) Uani 1 1 d . . .
H52A H 0.3358 -0.2579 0.4419 0.262 Uiso 1 1 calc R . .
H52B H 0.3123 -0.1812 0.4100 0.262 Uiso 1 1 calc R . .
H52C H 0.2559 -0.2151 0.4843 0.262 Uiso 1 1 calc R . .
C61 C 0.5233(6) 0.0578(4) 0.6963(8) 0.136(4) Uani 1 1 d . . .
H61A H 0.5957 0.0423 0.7140 0.164 Uiso 1 1 calc R . .
H61B H 0.5167 0.0896 0.6422 0.164 Uiso 1 1 calc R . .
C62 C 0.5052(11) 0.0909(9) 0.7688(15) 0.395(17) Uani 1 1 d . . .
H62A H 0.5506 0.1302 0.7823 0.592 Uiso 1 1 calc R . .
H62B H 0.5180 0.0615 0.8250 0.592 Uiso 1 1 calc R . .
H62C H 0.4333 0.1058 0.7534 0.592 Uiso 1 1 calc R . .
C71 C -0.1080(5) 0.1987(3) 0.2973(4) 0.089(2) Uani 1 1 d D . .
H71A H -0.1265 0.1660 0.2441 0.107 Uiso 1 1 calc R . .
H71B H -0.0517 0.2273 0.2857 0.107 Uiso 1 1 calc R . .
C72 C -0.1968(7) 0.2409(4) 0.2967(6) 0.141(3) Uani 1 1 d . . .
H72A H -0.2161 0.2655 0.2361 0.211 Uiso 1 1 calc R . .
H72B H -0.1796 0.2729 0.3499 0.211 Uiso 1 1 calc R . .
H72C H -0.2544 0.2126 0.3038 0.211 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 0.0033 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'
O O 0.0106 0.0060 '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'
Bi Bi -4.1077 10.2566 '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
C41 Bi1 O22 84.30(15) . . ?
C41 Bi1 O31 87.85(16) . . ?
O22 Bi1 O31 134.44(11) . . ?
C41 Bi1 O32 89.37(14) . . ?
O22 Bi1 O32 81.50(11) . . ?
O31 Bi1 O32 53.55(11) . . ?
C41 Bi1 O71 84.15(16) . . ?
O22 Bi1 O71 144.90(12) . . ?
O31 Bi1 O71 77.98(11) . . ?
O32 Bi1 O71 131.33(11) . . ?
C41 Bi1 O12 89.31(16) . 3_556 ?
O22 Bi1 O12 71.13(11) . 3_556 ?
O31 Bi1 O12 153.68(12) . 3_556 ?
O32 Bi1 O12 152.59(12) . 3_556 ?
O71 Bi1 O12 75.70(12) . 3_556 ?
C41 Bi1 C37 89.22(16) . . ?
O22 Bi1 C37 108.32(14) . . ?
O31 Bi1 C37 26.59(12) . . ?
O32 Bi1 C37 26.98(13) . . ?
O71 Bi1 C37 104.54(14) . . ?
O12 Bi1 C37 178.47(13) 3_556 . ?
O51 Ta2 O61 100.13(17) . . ?
O51 Ta2 O13 99.29(17) . . ?
O61 Ta2 O13 93.71(17) . . ?
O51 Ta2 O23 96.08(17) . . ?
O61 Ta2 O23 97.02(17) . . ?
O13 Ta2 O23 159.39(14) . . ?
O51 Ta2 O11 89.67(15) . . ?
O61 Ta2 O11 169.51(15) . . ?
O13 Ta2 O11 80.90(14) . . ?
O23 Ta2 O11 85.56(14) . . ?
O51 Ta2 O21 170.05(16) . . ?
O61 Ta2 O21 89.67(15) . . ?
O13 Ta2 O21 81.64(14) . . ?
O23 Ta2 O21 80.88(13) . . ?
O11 Ta2 O21 80.68(13) . . ?
C17 O11 Ta2 134.9(3) . . ?
C17 O12 Bi1 141.7(3) . 3_556 ?
C12 O13 Ta2 134.7(3) . . ?
C27 O21 Ta2 134.4(3) . . ?
C27 O22 Bi1 114.1(3) . . ?
C22 O23 Ta2 135.5(3) . . ?
C37 O31 Bi1 94.0(3) . . ?
C37 O32 Bi1 93.3(3) . . ?
C32 O33 H32A 112.9(14) . . ?
C51 O51 Ta2 165.2(4) . . ?
C61 O61 Ta2 154.7(5) . . ?
C71 O71 Bi1 136.6(3) . . ?
C71 O71 H71C 110.2(13) . . ?
Bi1 O71 H71C 112.0(15) . . ?
C16 C11 C12 119.0(5) . . ?
C16 C11 C17 118.7(5) . . ?
C12 C11 C17 122.4(5) . . ?
O13 C12 C13 119.1(5) . . ?
O13 C12 C11 121.7(5) . . ?
C13 C12 C11 119.2(5) . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 120.7(6) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C11 120.5(5) . . ?
C15 C16 H16A 119.8 . . ?
C11 C16 H16A 119.8 . . ?
O12 C17 O11 122.1(5) . . ?
O12 C17 C11 118.8(5) . . ?
O11 C17 C11 119.0(4) . . ?
C26 C21 C22 118.8(5) . . ?
C26 C21 C27 119.1(4) . . ?
C22 C21 C27 122.1(5) . . ?
O23 C22 C23 118.9(5) . . ?
O23 C22 C21 122.4(4) . . ?
C23 C22 C21 118.7(5) . . ?
C24 C23 C22 120.8(6) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 119.2(6) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C25 C26 C21 121.8(5) . . ?
C25 C26 H26A 119.1 . . ?
C21 C26 H26A 119.1 . . ?
O22 C27 O21 119.3(4) . . ?
O22 C27 C21 120.4(5) . . ?
O21 C27 C21 120.3(4) . . ?
C32 C31 C36 119.4(5) . . ?
C32 C31 C37 121.8(5) . . ?
C36 C31 C37 118.7(5) . . ?
O33 C32 C33 117.5(6) . . ?
O33 C32 C31 122.1(5) . . ?
C33 C32 C31 120.4(6) . . ?
C34 C33 C32 119.4(6) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C33 C34 C35 121.8(6) . . ?
C33 C34 H34A 119.1 . . ?
C35 C34 H34A 119.1 . . ?
C34 C35 C36 119.9(6) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C31 C36 C35 119.0(6) . . ?
C31 C36 H36A 120.5 . . ?
C35 C36 H36A 120.5 . . ?
O31 C37 O32 119.1(4) . . ?
O31 C37 C31 121.0(5) . . ?
O32 C37 C31 119.9(5) . . ?
O31 C37 Bi1 59.4(2) . . ?
O32 C37 Bi1 59.7(2) . . ?
C31 C37 Bi1 179.1(3) . . ?
C46 C41 C42 119.1(5) . . ?
C46 C41 Bi1 120.4(4) . . ?
C42 C41 Bi1 120.5(4) . . ?
C41 C42 C43 120.6(6) . . ?
C41 C42 H42A 119.7 . . ?
C43 C42 H42A 119.7 . . ?
C44 C43 C42 119.7(6) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C43 C44 C45 120.1(6) . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C44 C45 C46 120.3(7) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C41 C46 C45 120.2(6) . . ?
C41 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
O51 C51 C52 114.2(7) . . ?
O51 C51 H51A 108.7 . . ?
C52 C51 H51A 108.7 . . ?
O51 C51 H51B 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C62 C61 O61 117.0(9) . . ?
C62 C61 H61A 108.1 . . ?
O61 C61 H61A 108.1 . . ?
C62 C61 H61B 108.1 . . ?
O61 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O71 C71 C72 113.8(6) . . ?
O71 C71 H71A 108.8 . . ?
C72 C71 H71A 108.8 . . ?
O71 C71 H71B 108.8 . . ?
C72 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
Bi1 C41 2.234(5) . ?
Bi1 O22 2.393(3) . ?
Bi1 O31 2.434(3) . ?
Bi1 O32 2.439(3) . ?
Bi1 O71 2.489(3) . ?
Bi1 O12 2.528(4) 3_556 ?
Bi1 C37 2.820(5) . ?
Ta2 O51 1.838(4) . ?
Ta2 O61 1.838(4) . ?
Ta2 O13 1.944(4) . ?
Ta2 O23 1.950(4) . ?
Ta2 O11 2.092(3) . ?
Ta2 O21 2.104(3) . ?
O11 C17 1.290(6) . ?
O12 C17 1.232(6) . ?
O12 Bi1 2.528(4) 3_556 ?
O13 C12 1.343(6) . ?
O21 C27 1.289(6) . ?
O22 C27 1.247(5) . ?
O23 C22 1.333(6) . ?
O31 C37 1.265(6) . ?
O32 C37 1.281(6) . ?
O33 C32 1.345(7) . ?
O33 H32A 0.910(10) . ?
O51 C51 1.400(7) . ?
O61 C61 1.397(7) . ?
O71 C71 1.400(7) . ?
O71 H71C 0.893(10) . ?
C11 C16 1.398(7) . ?
C11 C12 1.404(7) . ?
C11 C17 1.496(7) . ?
C12 C13 1.393(7) . ?
C13 C14 1.366(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.373(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.364(7) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C21 C26 1.392(7) . ?
C21 C22 1.402(6) . ?
C21 C27 1.463(6) . ?
C22 C23 1.401(7) . ?
C23 C24 1.372(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.372(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.376(7) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C31 C32 1.390(7) . ?
C31 C36 1.393(7) . ?
C31 C37 1.471(7) . ?
C32 C33 1.384(8) . ?
C33 C34 1.352(9) . ?
C33 H33A 0.9300 . ?
C34 C35 1.365(9) . ?
C34 H34A 0.9300 . ?
C35 C36 1.394(8) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C41 C46 1.366(7) . ?
C41 C42 1.370(7) . ?
C42 C43 1.389(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.352(10) . ?
C43 H43A 0.9300 . ?
C44 C45 1.369(9) . ?
C44 H44A 0.9300 . ?
C45 C46 1.381(8) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C51 C52 1.418(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C61 C62 1.280(13) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C71 C72 1.423(9) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
