#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/44/4114403.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_4114403
loop_
_publ_author_name
'Hiroyuki Kawaguchi'
'Tsukasa Matsuo'
_publ_contact_author_address
;
    Coordination Chemistry Laboratories, Institute for Molecular Science,
    Myodaiji, Okazaki 444-8585 Japan
;
_publ_contact_author_email       ' hkawa@ims.ac.jp '
_publ_contact_author_name        ' Hiroyuki Kawaguchi'
_publ_section_title
;
 Aryl-Oxygen Bond Cleavage by a Trihydride-Bridging Ditantalum Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14254
_journal_page_last               14255
_journal_paper_doi               10.1021/ja037551k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C76 H107 K O10 Ta2 '
_chemical_formula_sum            'C76 H107 K O10 Ta2'
_chemical_formula_weight         1581.67
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.965(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.291(5)
_cell_length_b                   13.814(3)
_cell_length_c                   23.758(5)
_cell_measurement_reflns_used    11461
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7418(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9860
_diffrn_measured_fraction_theta_max 0.9875
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28620
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.054
_exptl_absorpt_correction_T_max  1.12
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3232.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.43
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8431
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.8000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                6288
_reflns_number_total             8431
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja037551ksi20030918_054532_1.cif
_cod_data_source_block           '[Ta(tBu-L)]2(H)3K(dme)2'
_cod_original_cell_volume        7417.9(25)
_cod_original_formula_sum        'C76 H107 K O10 Ta2 '
_cod_database_code               4114403
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_calc_flag
_atom_site_refinement_flags
Ta(1) Ta 0.05608(1) 0.06674(1) 0.29563(1) 0.01763(4) Uani 1.00 d .
K(1) K 0.0000 -0.2030(1) 0.2500 0.0327(3) Uani 2.00 d SP
O(1) O 0.1052(1) 0.1835(2) 0.2942(1) 0.0225(7) Uani 1.00 d .
O(2) O 0.0667(1) -0.0756(2) 0.3145(1) 0.0222(7) Uani 1.00 d .
O(3) O 0.0458(1) 0.0932(2) 0.3732(1) 0.0233(7) Uani 1.00 d .
O(4) O 0.0259(2) -0.3092(2) 0.3544(2) 0.0446(10) Uani 1.00 d .
O(5) O -0.0877(2) -0.3025(3) 0.2799(2) 0.053(1) Uani 1.00 d .
C(1) C 0.1434(2) 0.1911(3) 0.2582(2) 0.0224(9) Uani 1.00 d .
C(2) C 0.1677(2) 0.2794(3) 0.2463(2) 0.025(1) Uani 1.00 d .
C(3) C 0.1999(2) 0.2771(3) 0.2035(2) 0.032(1) Uani 1.00 d .
C(4) C 0.2080(2) 0.1937(4) 0.1741(2) 0.035(1) Uani 1.00 d .
C(5) C 0.1858(2) 0.1064(3) 0.1896(2) 0.029(1) Uani 1.00 d .
C(6) C 0.1550(2) 0.1044(3) 0.2329(2) 0.0236(10) Uani 1.00 d .
C(7) C 0.1306(2) 0.0184(3) 0.2560(2) 0.0220(10) Uani 1.00 d .
C(8) C 0.1228(2) -0.0555(3) 0.3467(2) 0.0203(9) Uani 1.00 d .
C(9) C 0.1601(2) -0.0083(3) 0.3169(2) 0.0237(10) Uani 1.00 d .
C(10) C 0.2156(2) 0.0239(3) 0.3493(2) 0.026(1) Uani 1.00 d .
C(11) C 0.2338(2) 0.0085(3) 0.4093(2) 0.030(1) Uani 1.00 d .
C(12) C 0.1930(2) -0.0346(3) 0.4366(2) 0.029(1) Uani 1.00 d .
C(13) C 0.1375(2) -0.0638(3) 0.4072(2) 0.0236(9) Uani 1.00 d .
C(14) C 0.0890(2) -0.0836(3) 0.4377(2) 0.026(1) Uani 1.00 d .
C(15) C 0.0515(2) 0.0922(3) 0.4322(2) 0.0221(9) Uani 1.00 d .
C(16) C 0.0724(2) 0.0088(3) 0.4644(2) 0.0233(10) Uani 1.00 d .
C(17) C 0.0795(2) 0.0103(3) 0.5243(2) 0.027(1) Uani 1.00 d .
C(18) C 0.0653(2) 0.0902(3) 0.5528(2) 0.031(1) Uani 1.00 d .
C(19) C 0.0425(2) 0.1694(3) 0.5198(2) 0.029(1) Uani 1.00 d .
C(20) C 0.0345(2) 0.1751(3) 0.4595(2) 0.0232(10) Uani 1.00 d .
C(21) C 0.1584(2) 0.3720(3) 0.2778(2) 0.031(1) Uani 1.00 d .
C(22) C 0.1826(2) 0.3584(4) 0.3437(2) 0.044(1) Uani 1.00 d .
C(23) C 0.0925(2) 0.3985(3) 0.2636(2) 0.038(1) Uani 1.00 d .
C(24) C 0.1917(3) 0.4579(4) 0.2601(2) 0.056(2) Uani 1.00 d .
C(25) C 0.2393(2) 0.1976(4) 0.1248(2) 0.055(2) Uani 1.00 d .
C(26) C 0.2939(2) 0.0442(4) 0.4441(2) 0.048(1) Uani 1.00 d .
C(27) C 0.3410(3) -0.008(1) 0.4207(4) 0.256(5) Uani 1.00 d .
C(28) C 0.3090(4) 0.0127(9) 0.5028(3) 0.202(4) Uani 1.00 d .
C(29) C 0.3017(5) 0.1428(6) 0.4364(6) 0.258(6) Uani 1.00 d .
C(30) C 0.0729(2) 0.0884(4) 0.6173(2) 0.042(1) Uani 1.00 d .
C(31) C 0.0067(2) 0.2651(3) 0.4262(2) 0.027(1) Uani 1.00 d .
C(32) C -0.0509(2) 0.2364(3) 0.3823(2) 0.037(1) Uani 1.00 d .
C(33) C -0.0097(2) 0.3424(3) 0.4660(2) 0.043(1) Uani 1.00 d .
C(34) C 0.0494(2) 0.3123(3) 0.3948(2) 0.041(1) Uani 1.00 d .
C(35) C 0.0866(2) -0.3345(4) 0.3730(3) 0.060(2) Uani 1.00 d .
C(36) C -0.0112(3) -0.3903(4) 0.3447(3) 0.058(2) Uani 1.00 d .
C(37) C -0.0746(2) -0.3579(4) 0.3320(3) 0.057(2) Uani 1.00 d .
C(38) C -0.1475(2) -0.2698(4) 0.2646(3) 0.062(2) Uani 1.00 d .
H(1) H -0.013(2) 0.036(3) 0.276(2) 0.05(1) Uiso 1.00 calc .
H(2) H 0.0000 0.144(4) 0.2500 0.01(1) Uiso 2.00 calc SP
H(3) H 0.2175(2) 0.3368(3) 0.1942(2) 0.037(2) Uiso 1.00 calc .
H(4) H 0.1920(2) 0.0470(3) 0.1701(2) 0.032(1) Uiso 1.00 calc .
H(5) H 0.1213(2) -0.0357(3) 0.2293(2) 0.026(1) Uiso 1.00 calc .
H(6) H 0.2419(2) 0.0574(3) 0.3298(2) 0.030(1) Uiso 1.00 calc .
H(7) H 0.2048(2) -0.0440(3) 0.4782(2) 0.033(1) Uiso 1.00 calc .
H(8) H 0.0545(2) -0.1081(3) 0.4098(2) 0.030(1) Uiso 1.00 calc .
H(9) H 0.1024(2) -0.1316(3) 0.4678(2) 0.030(1) Uiso 1.00 calc .
H(10) H 0.0950(2) -0.0465(3) 0.5468(2) 0.032(1) Uiso 1.00 calc .
H(11) H 0.0314(2) 0.2252(3) 0.5396(2) 0.034(1) Uiso 1.00 calc .
H(12) H 0.1621(2) 0.3048(4) 0.3567(2) 0.051(2) Uiso 1.00 calc .
H(13) H 0.2246(2) 0.3443(4) 0.3518(2) 0.051(2) Uiso 1.00 calc .
H(14) H 0.1763(2) 0.4169(4) 0.3640(2) 0.051(2) Uiso 1.00 calc .
H(15) H 0.0871(2) 0.4558(3) 0.2854(2) 0.044(2) Uiso 1.00 calc .
H(16) H 0.0785(2) 0.4113(3) 0.2224(2) 0.044(2) Uiso 1.00 calc .
H(17) H 0.0702(2) 0.3452(3) 0.2744(2) 0.044(2) Uiso 1.00 calc .
H(18) H 0.2336(3) 0.4430(4) 0.2689(2) 0.065(2) Uiso 1.00 calc .
H(19) H 0.1774(3) 0.4695(4) 0.2188(2) 0.065(2) Uiso 1.00 calc .
H(20) H 0.1853(3) 0.5153(4) 0.2814(2) 0.065(2) Uiso 1.00 calc .
H(21) H 0.2737(2) 0.1558(4) 0.1339(2) 0.063(2) Uiso 1.00 calc .
H(22) H 0.2126(2) 0.1759(4) 0.0891(2) 0.063(2) Uiso 1.00 calc .
H(23) H 0.2515(2) 0.2636(4) 0.1200(2) 0.063(2) Uiso 1.00 calc .
H(24) H 0.3353(3) -0.076(1) 0.4252(4) 0.233(8) Uiso 1.00 calc .
H(25) H 0.3372(3) 0.007(1) 0.3800(4) 0.233(8) Uiso 1.00 calc .
H(26) H 0.3801(3) 0.011(1) 0.4428(4) 0.233(8) Uiso 1.00 calc .
H(27) H 0.2820(4) 0.0431(9) 0.5227(3) 0.202(7) Uiso 1.00 calc .
H(28) H 0.3050(4) -0.0571(9) 0.5042(3) 0.201(7) Uiso 1.00 calc .
H(29) H 0.3493(4) 0.0310(9) 0.5215(3) 0.201(7) Uiso 1.00 calc .
H(30) H 0.3419(5) 0.1605(6) 0.4560(6) 0.258(8) Uiso 1.00 calc .
H(31) H 0.2966(5) 0.1487(6) 0.3948(6) 0.258(8) Uiso 1.00 calc .
H(32) H 0.2741(5) 0.1856(6) 0.4489(6) 0.258(8) Uiso 1.00 calc .
H(33) H 0.0489(2) 0.0372(4) 0.6276(2) 0.047(2) Uiso 1.00 calc .
H(34) H 0.1142(2) 0.0768(4) 0.6359(2) 0.047(2) Uiso 1.00 calc .
H(35) H 0.0608(2) 0.1502(4) 0.6300(2) 0.047(2) Uiso 1.00 calc .
H(36) H -0.0682(2) 0.2928(3) 0.3602(2) 0.045(2) Uiso 1.00 calc .
H(37) H -0.0424(2) 0.1876(3) 0.3561(2) 0.045(2) Uiso 1.00 calc .
H(38) H -0.0784(2) 0.2104(3) 0.4032(2) 0.045(2) Uiso 1.00 calc .
H(39) H 0.0255(2) 0.3637(3) 0.4942(2) 0.050(2) Uiso 1.00 calc .
H(40) H -0.0279(2) 0.3973(3) 0.4430(2) 0.050(2) Uiso 1.00 calc .
H(41) H -0.0374(2) 0.3147(3) 0.4861(2) 0.050(2) Uiso 1.00 calc .
H(42) H 0.0843(2) 0.3339(3) 0.4231(2) 0.047(2) Uiso 1.00 calc .
H(43) H 0.0606(2) 0.2655(3) 0.3690(2) 0.047(2) Uiso 1.00 calc .
H(44) H 0.0304(2) 0.3673(3) 0.3724(2) 0.047(2) Uiso 1.00 calc .
H(45) H 0.0931(2) -0.3702(4) 0.4091(3) 0.071(2) Uiso 1.00 calc .
H(46) H 0.0979(2) -0.3742(4) 0.3437(3) 0.071(2) Uiso 1.00 calc .
H(47) H 0.1103(2) -0.2760(4) 0.3789(3) 0.072(2) Uiso 1.00 calc .
H(48) H -0.0050(3) -0.4261(4) 0.3115(3) 0.068(2) Uiso 1.00 calc .
H(49) H -0.0025(3) -0.4316(4) 0.3787(3) 0.068(2) Uiso 1.00 calc .
H(50) H -0.0799(2) -0.3176(4) 0.3638(3) 0.068(2) Uiso 1.00 calc .
H(51) H -0.1007(2) -0.4134(4) 0.3280(3) 0.068(2) Uiso 1.00 calc .
H(52) H -0.1549(2) -0.2287(4) 0.2952(3) 0.072(2) Uiso 1.00 calc .
H(53) H -0.1543(2) -0.2332(4) 0.2288(3) 0.072(2) Uiso 1.00 calc .
H(54) H -0.1741(2) -0.3250(4) 0.2594(3) 0.072(2) Uiso 1.00 calc .
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)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
K K 0.200 0.250
;
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
K(1) Ta(1) O(1) 154.53(8) yes
K(1) Ta(1) O(2) 33.86(7) yes
K(1) Ta(1) O(3) 108.88(7) yes
K(1) Ta(1) C(7) 81.13(10) yes
K(1) Ta(1) C(8) 67.30(8) yes
O(1) Ta(1) O(2) 139.1(1) yes
O(1) Ta(1) O(3) 93.8(1) yes
O(1) Ta(1) C(7) 74.3(1) yes
O(1) Ta(1) C(8) 105.9(1) yes
O(2) Ta(1) O(3) 90.5(1) yes
O(2) Ta(1) C(7) 74.9(1) yes
O(2) Ta(1) C(8) 34.6(1) yes
O(3) Ta(1) C(7) 136.8(1) yes
O(3) Ta(1) C(8) 82.3(1) yes
C(7) Ta(1) C(8) 62.5(1) yes
Ta(1) K(1) O(2) 25.73(6) yes
Ta(1) K(1) O(4) 104.99(7) yes
Ta(1) K(1) O(5) 128.33(9) yes
O(2) K(1) O(4) 82.06(9) yes
O(2) K(1) O(5) 125.1(1) yes
O(4) K(1) O(5) 61.2(1) yes
Ta(1) O(1) C(1) 122.3(2) yes
Ta(1) O(2) K(1) 120.4(1) yes
Ta(1) O(2) C(8) 88.6(2) yes
K(1) O(2) C(8) 145.2(2) yes
Ta(1) O(3) C(15) 163.3(2) yes
K(1) O(4) C(35) 112.8(3) yes
K(1) O(4) C(36) 106.1(3) yes
C(35) O(4) C(36) 112.6(4) yes
K(1) O(5) C(37) 119.1(3) yes
K(1) O(5) C(38) 121.8(3) yes
C(37) O(5) C(38) 112.6(4) yes
O(1) C(1) C(2) 123.0(3) yes
O(1) C(1) C(6) 115.0(3) yes
C(2) C(1) C(6) 122.0(4) yes
C(1) C(2) C(3) 116.0(4) yes
C(1) C(2) C(21) 121.2(4) yes
C(3) C(2) C(21) 122.7(4) yes
C(2) C(3) C(4) 123.2(4) yes
C(3) C(4) C(5) 118.8(4) yes
C(3) C(4) C(25) 120.5(4) yes
C(5) C(4) C(25) 120.7(4) yes
C(4) C(5) C(6) 120.2(4) yes
C(1) C(6) C(5) 119.4(4) yes
C(1) C(6) C(7) 113.4(4) yes
C(5) C(6) C(7) 127.2(4) yes
Ta(1) C(7) C(6) 108.6(3) yes
Ta(1) C(7) C(9) 83.7(2) yes
C(6) C(7) C(9) 115.5(3) yes
Ta(1) C(8) O(2) 56.7(2) yes
Ta(1) C(8) C(9) 79.8(2) yes
Ta(1) C(8) C(13) 122.8(3) yes
O(2) C(8) C(9) 115.6(3) yes
O(2) C(8) C(13) 121.4(4) yes
C(9) C(8) C(13) 121.9(3) yes
C(7) C(9) C(8) 114.1(3) yes
C(7) C(9) C(10) 126.9(4) yes
C(8) C(9) C(10) 117.9(3) yes
C(9) C(10) C(11) 121.4(4) yes
C(10) C(11) C(12) 117.5(3) yes
C(10) C(11) C(26) 121.0(4) yes
C(12) C(11) C(26) 121.4(4) yes
C(11) C(12) C(13) 123.2(4) yes
C(8) C(13) C(12) 117.8(4) yes
C(8) C(13) C(14) 118.8(3) yes
C(12) C(13) C(14) 122.1(3) yes
C(13) C(14) C(16) 110.1(3) yes
O(3) C(15) C(16) 120.0(3) yes
O(3) C(15) C(20) 119.3(3) yes
C(16) C(15) C(20) 120.7(3) yes
C(14) C(16) C(15) 123.5(3) yes
C(14) C(16) C(17) 117.4(3) yes
C(15) C(16) C(17) 119.1(4) yes
C(16) C(17) C(18) 122.1(4) yes
C(17) C(18) C(19) 117.6(4) yes
C(17) C(18) C(30) 120.4(4) yes
C(19) C(18) C(30) 122.0(4) yes
C(18) C(19) C(20) 124.4(4) yes
C(15) C(20) C(19) 116.1(3) yes
C(15) C(20) C(31) 123.3(3) yes
C(19) C(20) C(31) 120.6(4) yes
C(2) C(21) C(22) 109.6(3) yes
C(2) C(21) C(23) 110.3(3) yes
C(2) C(21) C(24) 112.0(4) yes
C(22) C(21) C(23) 110.7(4) yes
C(22) C(21) C(24) 106.7(4) yes
C(23) C(21) C(24) 107.5(4) yes
C(11) C(26) C(27) 107.3(5) yes
C(11) C(26) C(28) 114.2(5) yes
C(11) C(26) C(29) 112.2(5) yes
C(27) C(26) C(28) 100.7(6) yes
C(27) C(26) C(29) 106.5(8) yes
C(28) C(26) C(29) 114.7(8) yes
C(20) C(31) C(32) 109.4(3) yes
C(20) C(31) C(33) 112.6(3) yes
C(20) C(31) C(34) 110.9(3) yes
C(32) C(31) C(33) 106.9(4) yes
C(32) C(31) C(34) 110.0(3) yes
C(33) C(31) C(34) 107.0(3) yes
O(4) C(36) C(37) 109.5(4) yes
O(5) C(37) C(36) 109.3(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ta(1) K(1) 4.011(1) yes
Ta(1) O(1) 1.983(3) yes
Ta(1) O(2) 2.019(3) yes
Ta(1) O(3) 1.950(3) yes
Ta(1) C(7) 2.265(4) yes
Ta(1) C(8) 2.415(4) yes
K(1) O(2) 2.591(3) yes
K(1) O(4) 2.819(4) yes
K(1) O(5) 2.695(4) yes
O(1) C(1) 1.378(5) yes
O(2) C(8) 1.373(4) yes
O(3) C(15) 1.375(4) yes
O(4) C(35) 1.418(6) yes
O(4) C(36) 1.401(6) yes
O(5) C(37) 1.423(7) yes
O(5) C(38) 1.426(6) yes
C(1) C(2) 1.403(6) yes
C(1) C(6) 1.396(6) yes
C(2) C(3) 1.401(6) yes
C(2) C(21) 1.523(6) yes
C(3) C(4) 1.384(7) yes
C(4) C(5) 1.395(7) yes
C(4) C(25) 1.523(7) yes
C(5) C(6) 1.389(6) yes
C(6) C(7) 1.480(6) yes
C(7) C(9) 1.490(5) yes
C(8) C(9) 1.408(6) yes
C(8) C(13) 1.398(5) yes
C(9) C(10) 1.408(5) yes
C(10) C(11) 1.402(5) yes
C(11) C(12) 1.406(6) yes
C(11) C(26) 1.526(6) yes
C(12) C(13) 1.374(5) yes
C(13) C(14) 1.508(6) yes
C(14) C(16) 1.518(6) yes
C(15) C(16) 1.403(5) yes
C(15) C(20) 1.419(6) yes
C(16) C(17) 1.392(6) yes
C(17) C(18) 1.377(6) yes
C(18) C(19) 1.375(6) yes
C(18) C(30) 1.499(6) yes
C(19) C(20) 1.401(6) yes
C(20) C(31) 1.531(5) yes
C(21) C(22) 1.542(6) yes
C(21) C(23) 1.535(6) yes
C(21) C(24) 1.531(7) yes
C(26) C(27) 1.52(1) yes
C(26) C(28) 1.422(10) yes
C(26) C(29) 1.39(1) yes
C(31) C(32) 1.540(5) yes
C(31) C(33) 1.535(6) yes
C(31) C(34) 1.526(7) yes
C(36) C(37) 1.500(8) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
K(1) O(2) 2.591(3) .
K(1) O(4) 2.819(4) .
K(1) O(5) 2.695(4) .
C(3) C(38) 3.559(6) 3_555
C(4) C(38) 3.565(6) 3_555
C(16) C(18) 3.418(6) 2_556
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_publ_flag
Ta(1) K(1) O(2) C(8) -142.8(5) yes
Ta(1) K(1) O(4) C(35) -77.7(3) yes
Ta(1) K(1) O(4) C(36) 158.6(3) yes
Ta(1) K(1) O(5) C(37) -88.0(4) yes
Ta(1) K(1) O(5) C(38) 61.5(4) yes
Ta(1) O(1) C(1) C(2) 164.5(2) yes
Ta(1) O(1) C(1) C(6) -13.7(4) yes
Ta(1) O(2) K(1) O(4) -153.0(2) yes
Ta(1) O(2) K(1) O(5) -106.8(2) yes
Ta(1) O(2) C(8) C(9) -56.7(3) yes
Ta(1) O(2) C(8) C(13) 111.0(3) yes
Ta(1) O(3) C(15) C(16) -27(1) yes
Ta(1) O(3) C(15) C(20) 154.6(7) yes
Ta(1) C(7) C(6) C(1) 22.0(3) yes
Ta(1) C(7) C(6) C(5) -156.7(3) yes
Ta(1) C(7) C(9) C(8) 43.7(3) yes
Ta(1) C(7) C(9) C(10) -123.6(4) yes
Ta(1) C(8) O(2) K(1) 148.5(4) yes
Ta(1) C(8) C(9) C(7) -40.9(3) yes
Ta(1) C(8) C(9) C(10) 127.7(3) yes
Ta(1) C(8) C(13) C(12) -106.4(4) yes
Ta(1) C(8) C(13) C(14) 60.9(4) yes
K(1) Ta(1) O(1) C(1) 4.2(3) yes
K(1) Ta(1) O(2) C(8) 159.8(3) yes
K(1) Ta(1) O(3) C(15) 68.7(8) yes
K(1) Ta(1) C(7) C(6) 151.7(2) yes
K(1) Ta(1) C(7) C(9) -93.5(2) yes
K(1) Ta(1) C(8) O(2) -12.0(2) yes
K(1) Ta(1) C(8) C(9) 118.0(2) yes
K(1) Ta(1) C(8) C(13) -120.5(3) yes
K(1) O(2) Ta(1) O(1) -139.0(1) yes
K(1) O(2) Ta(1) O(3) 124.6(1) yes
K(1) O(2) Ta(1) C(7) -96.6(2) yes
K(1) O(2) Ta(1) C(8) -159.8(3) yes
K(1) O(2) C(8) C(9) 91.9(5) yes
K(1) O(2) C(8) C(13) -100.4(5) yes
K(1) O(4) C(36) C(37) -62.7(5) yes
K(1) O(5) C(37) C(36) -28.4(5) yes
O(1) Ta(1) K(1) O(2) 91.5(2) yes
O(1) Ta(1) K(1) O(4) 119.3(2) yes
O(1) Ta(1) K(1) O(5) -175.9(2) yes
O(1) Ta(1) O(2) C(8) 20.8(3) yes
O(1) Ta(1) O(3) C(15) -99.6(8) yes
O(1) Ta(1) C(7) C(6) -21.5(2) yes
O(1) Ta(1) C(7) C(9) 93.3(2) yes
O(1) Ta(1) C(8) O(2) -166.0(2) yes
O(1) Ta(1) C(8) C(9) -36.0(2) yes
O(1) Ta(1) C(8) C(13) 85.5(3) yes
O(1) C(1) C(2) C(3) -172.4(3) yes
O(1) C(1) C(2) C(21) 6.7(5) yes
O(1) C(1) C(6) C(5) 170.6(3) yes
O(1) C(1) C(6) C(7) -8.2(4) yes
O(2) Ta(1) K(1) O(4) 27.8(2) yes
O(2) Ta(1) K(1) O(5) 92.7(2) yes
O(2) Ta(1) O(1) C(1) 62.5(3) yes
O(2) Ta(1) O(3) C(15) 39.7(8) yes
O(2) Ta(1) C(7) C(6) -174.2(2) yes
O(2) Ta(1) C(7) C(9) -59.4(2) yes
O(2) Ta(1) C(8) C(9) 130.0(3) yes
O(2) Ta(1) C(8) C(13) -108.5(4) yes
O(2) K(1) Ta(1) O(3) -60.5(2) yes
O(2) K(1) Ta(1) C(7) 76.1(2) yes
O(2) K(1) Ta(1) C(8) 12.3(2) yes
O(2) K(1) O(4) C(35) -65.9(3) yes
O(2) K(1) O(4) C(36) 170.4(3) yes
O(2) K(1) O(5) C(37) -56.0(4) yes
O(2) K(1) O(5) C(38) 93.5(4) yes
O(2) C(8) Ta(1) O(3) 102.2(2) yes
O(2) C(8) Ta(1) C(7) -103.7(2) yes
O(2) C(8) C(9) C(7) 4.3(5) yes
O(2) C(8) C(9) C(10) 172.9(3) yes
O(2) C(8) C(13) C(12) -174.6(4) yes
O(2) C(8) C(13) C(14) -7.3(5) yes
O(3) Ta(1) K(1) O(4) -32.7(1) yes
O(3) Ta(1) K(1) O(5) 32.2(1) yes
O(3) Ta(1) O(1) C(1) 157.7(2) yes
O(3) Ta(1) O(2) C(8) -75.6(2) yes
O(3) Ta(1) C(7) C(6) -100.1(2) yes
O(3) Ta(1) C(7) C(9) 14.7(3) yes
O(3) Ta(1) C(8) C(9) -127.8(2) yes
O(3) Ta(1) C(8) C(13) -6.3(3) yes
O(3) C(15) C(16) C(14) -0.7(6) yes
O(3) C(15) C(16) C(17) 178.1(3) yes
O(3) C(15) C(20) C(19) -179.0(3) yes
O(3) C(15) C(20) C(31) 3.4(6) yes
O(4) K(1) Ta(1) C(7) 103.9(1) yes
O(4) K(1) Ta(1) C(8) 40.1(1) yes
O(4) K(1) O(2) C(8) 64.3(4) yes
O(4) K(1) O(5) C(37) -1.4(3) yes
O(4) K(1) O(5) C(38) 148.2(4) yes
O(4) C(36) C(37) O(5) 63.2(6) yes
O(5) K(1) Ta(1) C(7) 168.8(1) yes
O(5) K(1) Ta(1) C(8) 105.0(1) yes
O(5) K(1) O(2) C(8) 110.5(4) yes
O(5) K(1) O(4) C(35) 156.5(3) yes
O(5) K(1) O(4) C(36) 32.8(3) yes
C(1) O(1) Ta(1) C(7) 20.0(2) yes
C(1) O(1) Ta(1) C(8) 74.6(2) yes
C(1) C(2) C(3) C(4) -0.1(5) yes
C(1) C(2) C(21) C(22) 58.7(5) yes
C(1) C(2) C(21) C(23) -63.4(5) yes
C(1) C(2) C(21) C(24) 176.9(3) yes
C(1) C(6) C(5) C(4) 3.7(5) yes
C(1) C(6) C(7) C(9) -69.9(4) yes
C(2) C(1) C(6) C(5) -7.5(5) yes
C(2) C(1) C(6) C(7) 173.7(3) yes
C(2) C(3) C(4) C(5) -3.5(5) yes
C(2) C(3) C(4) C(25) 175.2(3) yes
C(3) C(2) C(1) C(6) 5.6(5) yes
C(3) C(2) C(21) C(22) -122.3(4) yes
C(3) C(2) C(21) C(23) 115.6(4) yes
C(3) C(2) C(21) C(24) -4.1(5) yes
C(3) C(4) C(5) C(6) 1.6(5) yes
C(4) C(3) C(2) C(21) -179.1(3) yes
C(4) C(5) C(6) C(7) -177.7(3) yes
C(5) C(6) C(7) C(9) 111.5(4) yes
C(6) C(1) C(2) C(21) -175.3(3) yes
C(6) C(5) C(4) C(25) -177.0(3) yes
C(6) C(7) Ta(1) C(8) -139.3(3) yes
C(6) C(7) C(9) C(8) 151.4(4) yes
C(6) C(7) C(9) C(10) -16.0(6) yes
C(7) Ta(1) O(2) C(8) 63.2(2) yes
C(7) Ta(1) O(3) C(15) -28.5(9) yes
C(7) Ta(1) C(8) C(9) 26.3(2) yes
C(7) Ta(1) C(8) C(13) 147.8(4) yes
C(7) C(9) C(8) C(13) -163.3(4) yes
C(7) C(9) C(10) C(11) 167.8(4) yes
C(8) Ta(1) O(3) C(15) 6.0(8) yes
C(8) Ta(1) C(7) C(9) -24.5(2) yes
C(8) C(9) C(10) C(11) 0.9(6) yes
C(8) C(13) C(12) C(11) 4.2(6) yes
C(8) C(13) C(14) C(16) -102.0(4) yes
C(9) C(8) C(13) C(12) -7.7(6) yes
C(9) C(8) C(13) C(14) 159.6(4) yes
C(9) C(10) C(11) C(12) -4.1(6) yes
C(9) C(10) C(11) C(26) -179.6(4) yes
C(10) C(9) C(8) C(13) 5.2(6) yes
C(10) C(11) C(12) C(13) 1.6(6) yes
C(10) C(11) C(26) C(27) -61.9(7) yes
C(10) C(11) C(26) C(28) -172.6(6) yes
C(10) C(11) C(26) C(29) 54.8(9) yes
C(11) C(12) C(13) C(14) -162.7(4) yes
C(12) C(11) C(26) C(27) 122.8(6) yes
C(12) C(11) C(26) C(28) 12.1(8) yes
C(12) C(11) C(26) C(29) -120.5(8) yes
C(12) C(13) C(14) C(16) 64.7(5) yes
C(13) C(12) C(11) C(26) 177.0(4) yes
C(13) C(14) C(16) C(15) 59.2(4) yes
C(13) C(14) C(16) C(17) -119.7(4) yes
C(14) C(16) C(15) C(20) 177.5(3) yes
C(14) C(16) C(17) C(18) -179.4(4) yes
C(15) C(16) C(17) C(18) 1.7(6) yes
C(15) C(20) C(19) C(18) 0.1(6) yes
C(15) C(20) C(31) C(32) 58.9(5) yes
C(15) C(20) C(31) C(33) 177.7(4) yes
C(15) C(20) C(31) C(34) -62.5(5) yes
C(16) C(15) C(20) C(19) 2.8(5) yes
C(16) C(15) C(20) C(31) -174.8(4) yes
C(16) C(17) C(18) C(19) 1.1(6) yes
C(16) C(17) C(18) C(30) 179.3(4) yes
C(17) C(16) C(15) C(20) -3.7(6) yes
C(17) C(18) C(19) C(20) -2.1(6) yes
C(18) C(19) C(20) C(31) 177.8(4) yes
C(19) C(20) C(31) C(32) -118.5(4) yes
C(19) C(20) C(31) C(33) 0.2(5) yes
C(19) C(20) C(31) C(34) 120.0(4) yes
C(20) C(19) C(18) C(30) 179.8(4) yes
C(35) O(4) C(36) C(37) 173.5(5) yes
C(36) C(37) O(5) C(38) 179.4(4) yes
C(36) C(37) O(5) C(38) 179.4(4) yes
