#------------------------------------------------------------------------------
#$Date: 2022-06-09 00:58:18 +0300 (Thu, 09 Jun 2022) $
#$Revision: 275924 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130200.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_7130200
loop_
_publ_author_name
'Xing, Tian'
'Derbyshire, Max'
'Elsegood, Mark Robert James'
'Redshaw, Carl'
_publ_section_title
;
 Mixed-metal calix[8]arene complexes: Structure, and ring opening
 polymerization studies
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02236B
_journal_year                    2022
_chemical_formula_moiety         'C100 H132 Li N2 O17 Ta W2'
_chemical_formula_sum            'C100 H132 Li N2 O17 Ta W2'
_chemical_formula_weight         2189.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-06 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.044(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1038(8)
_cell_length_b                   20.1701(6)
_cell_length_c                   19.1599(10)
_cell_measurement_reflns_used    4340
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.49
_cell_volume                     5087.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'shutterless phi and omega scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1360
_diffrn_reflns_av_unetI/netI     0.1618
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16617
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        20.147
_diffrn_reflns_theta_max         20.147
_diffrn_reflns_theta_min         1.499
_diffrn_source                   'DLS Station I19'
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_exptl_absorpt_coefficient_mu    3.096
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2212
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.006
_refine_diff_density_max         2.554
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         5473
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1065P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3871
_reflns_number_total             5473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02236b2.cif
_cod_data_source_block           6dotH2O
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7130200
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.28377(8) 0.750000 0.52442(5) 0.0495(4) Uani 1 2 d S TU P . .
W2 W 0.46423(9) 0.750000 0.71742(6) 0.0599(4) Uani 1 2 d S T P . .
Ta1 Ta 0.18279(8) 0.750000 0.68130(5) 0.0536(4) Uani 1 2 d S T P D .
O1 O 0.3870(12) 0.750000 0.4748(8) 0.062(4) Uani 1 2 d S T P . .
O2 O 0.2844(8) 0.6548(5) 0.5186(5) 0.048(2) Uani 1 1 d . U . . .
O3 O 0.1955(8) 0.6564(5) 0.6771(5) 0.057(3) Uani 1 1 d . . . . .
O4 O 0.4731(8) 0.6562(6) 0.7182(6) 0.068(3) Uani 1 1 d . . . . .
O5 O 0.5935(15) 0.750000 0.6909(10) 0.081(5) Uani 1 2 d S T P . .
O6 O 0.4034(11) 0.750000 0.6068(7) 0.044(4) Uani 1 2 d S TU P . .
O7 O 0.2069(11) 0.750000 0.5785(10) 0.063(5) Uani 1 2 d S T P . .
O8 O 0.3437(12) 0.750000 0.7268(7) 0.051(4) Uani 1 2 d S TU P . .
C1 C 0.3666(19) 0.750000 0.4030(14) 0.052(6) Uani 1 2 d S T P . .
C2 C 0.3592(14) 0.6896(8) 0.3634(9) 0.061(5) Uani 1 1 d . . . . .
C3 C 0.3454(14) 0.6905(9) 0.2880(11) 0.072(5) Uani 1 1 d . . . . .
H3 H 0.342979 0.649484 0.263013 0.086 Uiso 1 1 calc R U . . .
C4 C 0.335(2) 0.750000 0.2469(12) 0.077(8) Uani 1 2 d DS T P . .
C5 C 0.318(3) 0.750000 0.1645(12) 0.104(8) Uani 1 2 d DS TU P . .
C6 C 0.424(3) 0.750000 0.1576(18) 0.140(11) Uani 1 2 d S TU P . .
H6A H 0.415992 0.750000 0.104594 0.210 Uiso 1 2 calc R U P . .
H6B H 0.461543 0.789671 0.181849 0.210 Uiso 0.5 1 calc R U P . .
H6C H 0.461543 0.710329 0.181849 0.210 Uiso 0.5 1 calc R U P . .
C7 C 0.252(2) 0.6910(14) 0.1263(12) 0.151(10) Uani 1 1 d . U . . .
H7A H 0.241058 0.691127 0.072836 0.227 Uiso 1 1 calc R U . . .
H7B H 0.285177 0.649630 0.148913 0.227 Uiso 1 1 calc R U . . .
H7C H 0.185793 0.694351 0.132547 0.227 Uiso 1 1 calc R U . . .
C8 C 0.3634(14) 0.6253(7) 0.4045(9) 0.059(5) Uani 1 1 d . . . . .
H8A H 0.407524 0.631221 0.457495 0.071 Uiso 1 1 calc R U . . .
H8B H 0.394859 0.590949 0.382804 0.071 Uiso 1 1 calc R U . . .
C9 C 0.2280(13) 0.6146(7) 0.4588(9) 0.054(4) Uani 1 1 d . U . . .
C10 C 0.2601(14) 0.6008(7) 0.4011(9) 0.056(5) Uani 1 1 d . . . . .
C11 C 0.1914(16) 0.5683(8) 0.3373(11) 0.068(5) Uani 1 1 d . . . . .
H11 H 0.209541 0.562341 0.294533 0.081 Uiso 1 1 calc R U . . .
C12 C 0.0992(14) 0.5451(7) 0.3360(9) 0.057(5) Uani 1 1 d D . . . .
C13 C 0.0760(14) 0.5533(7) 0.3996(10) 0.061(5) Uani 1 1 d . . . . .
H13 H 0.015274 0.533948 0.400855 0.073 Uiso 1 1 calc R U . . .
C14 C 0.1366(13) 0.5881(7) 0.4612(9) 0.046(4) Uani 1 1 d . . . . .
C15 C 0.0210(15) 0.5162(9) 0.2669(9) 0.092(5) Uani 1 1 d D U . . .
C16 C -0.006(3) 0.5797(16) 0.206(2) 0.105(10) Uani 0.51(2) 1 d D U P A 1
H16A H 0.057311 0.599197 0.205297 0.126 Uiso 0.51(2) 1 calc R U P A 1
H16B H -0.046250 0.563393 0.155703 0.126 Uiso 0.51(2) 1 calc R U P A 1
H16C H -0.044944 0.613370 0.220914 0.126 Uiso 0.51(2) 1 calc R U P A 1
C17 C -0.071(2) 0.4920(18) 0.264(2) 0.090(9) Uani 0.51(2) 1 d D U P A 1
H17A H -0.108833 0.475817 0.213649 0.108 Uiso 0.51(2) 1 calc R U P A 1
H17B H -0.059733 0.455499 0.299983 0.108 Uiso 0.51(2) 1 calc R U P A 1
H17C H -0.109189 0.527371 0.277044 0.108 Uiso 0.51(2) 1 calc R U P A 1
C18 C 0.075(3) 0.4705(19) 0.222(2) 0.092(9) Uani 0.51(2) 1 d D U P A 1
H18A H 0.140265 0.490384 0.225736 0.111 Uiso 0.51(2) 1 calc R U P A 1
H18B H 0.086656 0.425908 0.243392 0.111 Uiso 0.51(2) 1 calc R U P A 1
H18C H 0.030951 0.467877 0.169003 0.111 Uiso 0.51(2) 1 calc R U P A 1
C16X C 0.032(3) 0.4363(13) 0.2939(19) 0.095(9) Uani 0.49(2) 1 d D U P A 2
H16D H 0.102928 0.422550 0.309410 0.113 Uiso 0.49(2) 1 calc R U P A 2
H16E H 0.008202 0.431199 0.335931 0.113 Uiso 0.49(2) 1 calc R U P A 2
H16F H -0.009840 0.408589 0.252065 0.113 Uiso 0.49(2) 1 calc R U P A 2
C17X C -0.079(2) 0.531(2) 0.247(2) 0.096(9) Uani 0.49(2) 1 d D U P A 2
H17D H -0.117513 0.507327 0.200289 0.116 Uiso 0.49(2) 1 calc R U P A 2
H17E H -0.103428 0.517276 0.286312 0.116 Uiso 0.49(2) 1 calc R U P A 2
H17F H -0.088895 0.578790 0.238354 0.116 Uiso 0.49(2) 1 calc R U P A 2
C18X C 0.061(3) 0.505(2) 0.198(2) 0.094(9) Uani 0.49(2) 1 d D U P A 2
H18D H 0.133945 0.494992 0.218179 0.113 Uiso 0.49(2) 1 calc R U P A 2
H18E H 0.023998 0.468594 0.166786 0.113 Uiso 0.49(2) 1 calc R U P A 2
H18F H 0.049985 0.545926 0.168163 0.113 Uiso 0.49(2) 1 calc R U P A 2
C19 C 0.1078(13) 0.5964(8) 0.5289(9) 0.059(5) Uani 1 1 d . . . . .
H19A H 0.038534 0.578593 0.517824 0.070 Uiso 1 1 calc R U . . .
H19B H 0.106534 0.644222 0.540012 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2272(14) 0.5925(7) 0.6669(9) 0.053(5) Uani 1 1 d . . . . .
C21 C 0.1825(14) 0.5605(8) 0.5990(9) 0.055(5) Uani 1 1 d . . . . .
C22 C 0.2034(15) 0.4953(7) 0.5950(10) 0.063(5) Uani 1 1 d . . . . .
H22 H 0.169358 0.472082 0.549762 0.075 Uiso 1 1 calc R U . . .
C23 C 0.2744(17) 0.4605(7) 0.6558(12) 0.072(6) Uani 1 1 d D . . . .
C24 C 0.3211(16) 0.4967(9) 0.7176(12) 0.074(6) Uani 1 1 d . . . . .
H24 H 0.370972 0.474774 0.758175 0.088 Uiso 1 1 calc R U . . .
C25 C 0.3034(15) 0.5626(8) 0.7277(11) 0.068(5) Uani 1 1 d . . . . .
C26 C 0.2961(15) 0.3872(8) 0.6532(11) 0.096(5) Uani 1 1 d D U . . .
C27 C 0.230(2) 0.3545(14) 0.5820(16) 0.102(8) Uani 0.638(17) 1 d D U P B 1
H27A H 0.158199 0.361783 0.575034 0.153 Uiso 0.638(17) 1 calc R U P B 1
H27B H 0.243818 0.373665 0.539700 0.153 Uiso 0.638(17) 1 calc R U P B 1
H27C H 0.243867 0.306842 0.584745 0.153 Uiso 0.638(17) 1 calc R U P B 1
C28 C 0.274(3) 0.3526(13) 0.718(2) 0.107(8) Uani 0.638(17) 1 d D U P B 1
H28A H 0.316192 0.372648 0.765606 0.160 Uiso 0.638(17) 1 calc R U P B 1
H28B H 0.202215 0.358054 0.710804 0.160 Uiso 0.638(17) 1 calc R U P B 1
H28C H 0.290125 0.305325 0.718309 0.160 Uiso 0.638(17) 1 calc R U P B 1
C29 C 0.408(2) 0.3782(13) 0.668(2) 0.091(8) Uani 0.638(17) 1 d D U P B 1
H29A H 0.447542 0.400362 0.714808 0.137 Uiso 0.638(17) 1 calc R U P B 1
H29B H 0.424047 0.330835 0.671735 0.137 Uiso 0.638(17) 1 calc R U P B 1
H29C H 0.423998 0.397658 0.626690 0.137 Uiso 0.638(17) 1 calc R U P B 1
C27X C 0.198(3) 0.351(2) 0.638(3) 0.097(10) Uani 0.362(17) 1 d D U P B 2
H27D H 0.145043 0.369828 0.594160 0.145 Uiso 0.362(17) 1 calc R U P B 2
H27E H 0.206800 0.303817 0.629119 0.145 Uiso 0.362(17) 1 calc R U P B 2
H27F H 0.176774 0.354936 0.681639 0.145 Uiso 0.362(17) 1 calc R U P B 2
C28X C 0.329(4) 0.379(2) 0.586(3) 0.099(10) Uani 0.362(17) 1 d D U P B 2
H28D H 0.393565 0.403039 0.595138 0.149 Uiso 0.362(17) 1 calc R U P B 2
H28E H 0.338885 0.332241 0.577464 0.149 Uiso 0.362(17) 1 calc R U P B 2
H28F H 0.277120 0.397843 0.540978 0.149 Uiso 0.362(17) 1 calc R U P B 2
C29X C 0.379(4) 0.359(2) 0.721(2) 0.109(11) Uani 0.362(17) 1 d D U P B 2
H29D H 0.442273 0.383380 0.729702 0.164 Uiso 0.362(17) 1 calc R U P B 2
H29E H 0.359141 0.363197 0.764852 0.164 Uiso 0.362(17) 1 calc R U P B 2
H29F H 0.389167 0.312078 0.712332 0.164 Uiso 0.362(17) 1 calc R U P B 2
C30 C 0.3617(17) 0.6013(9) 0.7981(10) 0.074(6) Uani 1 1 d . . . . .
H30A H 0.350741 0.649385 0.788184 0.088 Uiso 1 1 calc R U . . .
H30B H 0.336054 0.589460 0.838324 0.088 Uiso 1 1 calc R U . . .
C31 C 0.5234(18) 0.6125(10) 0.7772(12) 0.087(6) Uani 1 1 d . . . . .
C32 C 0.4708(18) 0.5864(8) 0.8226(11) 0.070(5) Uani 1 1 d . . . . .
C33 C 0.525(2) 0.5496(10) 0.8838(11) 0.095(7) Uani 1 1 d . . . . .
H33 H 0.489996 0.531597 0.913664 0.114 Uiso 1 1 calc R U . . .
C34 C 0.629(2) 0.5370(10) 0.9047(11) 0.102(9) Uani 1 1 d D . . . .
C35 C 0.676(2) 0.5563(12) 0.8545(13) 0.121(10) Uani 1 1 d . . . . .
H35 H 0.742626 0.541282 0.861811 0.145 Uiso 1 1 calc R U . . .
C36 C 0.626(2) 0.5972(11) 0.7941(13) 0.096(7) Uani 1 1 d . . . . .
C37 C 0.684(3) 0.4988(13) 0.9760(12) 0.126(9) Uani 1 1 d D . . . .
C38 C 0.627(2) 0.4326(11) 0.9801(14) 0.144(12) Uani 1 1 d . . . . .
H38A H 0.615942 0.406309 0.934859 0.215 Uiso 1 1 calc R U . . .
H38B H 0.561132 0.443249 0.983981 0.215 Uiso 1 1 calc R U . . .
H38C H 0.667895 0.407017 1.024103 0.215 Uiso 1 1 calc R U . . .
C39 C 0.795(2) 0.4830(13) 0.9833(14) 0.141(11) Uani 1 1 d . . . . .
H39A H 0.794817 0.462549 0.936883 0.212 Uiso 1 1 calc R U . . .
H39B H 0.825040 0.452277 1.025049 0.212 Uiso 1 1 calc R U . . .
H39C H 0.834438 0.524061 0.992546 0.212 Uiso 1 1 calc R U . . .
C40 C 0.680(3) 0.5441(12) 1.0433(13) 0.159(14) Uani 1 1 d . . . . .
H40A H 0.707407 0.519251 1.090258 0.238 Uiso 1 1 calc R U . . .
H40B H 0.610026 0.557032 1.034210 0.238 Uiso 1 1 calc R U . . .
H40C H 0.721669 0.583987 1.046740 0.238 Uiso 1 1 calc R U . . .
C41 C 0.679(2) 0.6227(12) 0.7429(15) 0.117(9) Uani 1 1 d . . . . .
H41A H 0.628688 0.629269 0.691726 0.140 Uiso 1 1 calc R U . . .
H41B H 0.730316 0.590393 0.740646 0.140 Uiso 1 1 calc R U . . .
C42 C 0.688(3) 0.750000 0.7448(16) 0.122(16) Uani 1 2 d S T P . .
C43 C 0.729(2) 0.6883(16) 0.7751(17) 0.122(9) Uani 1 1 d . . . . .
C44 C 0.820(2) 0.691(2) 0.838(2) 0.168(15) Uani 1 1 d . . . . .
H44 H 0.849538 0.651019 0.861214 0.201 Uiso 1 1 calc R U . . .
C45 C 0.869(4) 0.750000 0.867(3) 0.18(3) Uani 1 2 d DS T P . .
C46 C 0.960(5) 0.770(4) 0.935(3) 0.24(3) Uani 0.5 1 d D U P C -1
C47 C 1.047(5) 0.809(3) 0.929(4) 0.23(3) Uani 0.5 1 d D U P C -1
H47A H 1.023577 0.853679 0.911102 0.281 Uiso 0.5 1 calc R U P C -1
H47B H 1.101195 0.811269 0.977876 0.281 Uiso 0.5 1 calc R U P C -1
H47C H 1.072154 0.787066 0.893198 0.281 Uiso 0.5 1 calc R U P C -1
C48 C 0.934(5) 0.804(4) 1.000(5) 0.25(3) Uani 0.5 1 d D U P C -1
H48A H 0.877621 0.780781 1.006919 0.297 Uiso 0.5 1 calc R U P C -1
H48B H 0.994134 0.802085 1.045845 0.297 Uiso 0.5 1 calc R U P C -1
H48C H 0.915733 0.850291 0.986393 0.297 Uiso 0.5 1 calc R U P C -1
C49 C 0.990(7) 0.700(5) 0.962(5) 0.25(3) Uani 0.5 1 d D U P C -1
H49A H 0.931167 0.676448 0.964861 0.298 Uiso 0.5 1 calc R U P C -1
H49B H 1.014956 0.677303 0.926495 0.298 Uiso 0.5 1 calc R U P C -1
H49C H 1.043997 0.701506 1.011173 0.298 Uiso 0.5 1 calc R U P C -1
O9 O 0.1822(11) 0.750000 0.4342(8) 0.046(3) Uani 1 2 d DS TU P . .
C50 C 0.106(2) 0.750000 0.3595(13) 0.084(7) Uani 1 2 d DS TU P . .
H50A H 0.116031 0.789637 0.332422 0.100 Uiso 0.5 1 calc R U P . .
H50B H 0.116031 0.710363 0.332422 0.100 Uiso 0.5 1 calc R U P . .
C51 C 0.012(2) 0.750000 0.359(2) 0.124(11) Uani 1 2 d S TU P . .
H51A H -0.035348 0.750000 0.306666 0.186 Uiso 1 2 calc R U P . .
H51B H 0.001213 0.710329 0.384164 0.186 Uiso 0.5 1 calc R U P . .
H51C H 0.001213 0.789671 0.384164 0.186 Uiso 0.5 1 calc R U P . .
O10 O 0.0429(17) 0.750000 0.6342(12) 0.095(6) Uani 1 2 d DS TU P . .
C52 C -0.065(2) 0.732(2) 0.616(3) 0.119(9) Uani 0.5 1 d D U P D -1
H52A H -0.076447 0.683911 0.604526 0.142 Uiso 0.5 1 calc R U P D -1
H52B H -0.110429 0.758007 0.573665 0.142 Uiso 0.5 1 calc R U P D -1
C53 C -0.080(3) 0.750000 0.692(3) 0.162(13) Uani 1 2 d S TU P . .
H53A H -0.150321 0.740015 0.687282 0.243 Uiso 0.5 1 calc R U P D .
H53B H -0.033211 0.723932 0.732955 0.243 Uiso 0.5 1 calc R U P . .
H53C H -0.066877 0.797339 0.702381 0.243 Uiso 0.5 1 calc R U P . .
O11 O 0.1828(14) 0.750000 0.7783(8) 0.069(5) Uani 1 2 d DS TU P . .
C54 C 0.232(3) 0.750000 0.8590(12) 0.137(9) Uani 1 2 d DS TU P D .
H54A H 0.198890 0.788802 0.872563 0.165 Uiso 0.5 1 calc R U P . .
H54B H 0.198890 0.711198 0.872563 0.165 Uiso 0.5 1 calc R U P . .
C55 C 0.312(4) 0.750000 0.9084(19) 0.169(15) Uani 1 2 d S TU P . .
H55A H 0.301887 0.750000 0.956473 0.254 Uiso 1 2 calc R U P D .
H55B H 0.349908 0.710329 0.904793 0.254 Uiso 0.5 1 calc R U P . .
H55C H 0.349908 0.789671 0.904793 0.254 Uiso 0.5 1 calc R U P . .
O12 O 0.5397(15) 0.750000 0.8163(9) 0.089(5) Uani 1 2 d DS TU P . .
C56 C 0.610(3) 0.750000 0.8934(12) 0.113(8) Uani 1 2 d DS TU P . .
H56A H 0.654170 0.710335 0.901927 0.135 Uiso 0.5 1 calc R U P . .
H56B H 0.654170 0.789665 0.901928 0.135 Uiso 0.5 1 calc R U P . .
C57 C 0.563(4) 0.750000 0.943(2) 0.160(13) Uani 1 2 d S TU P . .
H57A H 0.613097 0.750000 0.993658 0.240 Uiso 1 2 calc R U P . .
H57B H 0.519970 0.789671 0.935295 0.240 Uiso 0.5 1 calc R U P . .
H57C H 0.519970 0.710329 0.935295 0.240 Uiso 0.5 1 calc R U P . .
Li1 Li 0.531(3) 0.750000 0.570(4) 0.101(19) Uani 1 2 d S T P . .
N1 N 0.598(2) 0.8229(11) 0.5459(13) 0.161(9) Uani 1 1 d . U . . .
C58 C 0.605(3) 0.8776(16) 0.549(2) 0.199(11) Uani 1 1 d . U . . .
C59 C 0.628(3) 0.9532(12) 0.5382(18) 0.181(13) Uani 1 1 d . U . . .
H59A H 0.626341 0.959877 0.487009 0.272 Uiso 1 1 calc R U . . .
H59B H 0.695900 0.964813 0.573702 0.272 Uiso 1 1 calc R U . . .
H59C H 0.577195 0.981374 0.546986 0.272 Uiso 1 1 calc R U . . .
O13 O 0.4413(13) 0.5493(8) 0.5935(8) 0.113(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0019 0.0015 '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 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -1.1778 6.2117 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -1.3197 6.5460 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O7 W1 O9 96.9(7) . . ?
O7 W1 O6 93.7(7) . . ?
O9 W1 O6 169.5(5) . . ?
O7 W1 O2 93.0(3) . . ?
O9 W1 O2 87.9(3) . . ?
O6 W1 O2 91.6(3) . . ?
O7 W1 O2 93.0(3) . 4_575 ?
O9 W1 O2 87.9(3) . 4_575 ?
O6 W1 O2 91.6(3) . 4_575 ?
O2 W1 O2 173.1(5) . 4_575 ?
O7 W1 O1 172.7(7) . . ?
O9 W1 O1 90.4(6) . . ?
O6 W1 O1 79.0(6) . . ?
O2 W1 O1 87.3(3) . . ?
O2 W1 O1 87.3(3) 4_575 . ?
O8 W2 O12 96.8(8) . . ?
O8 W2 O4 93.6(3) . . ?
O12 W2 O4 88.8(3) . . ?
O8 W2 O4 93.6(3) . 4_575 ?
O12 W2 O4 88.8(3) . 4_575 ?
O4 W2 O4 172.7(7) . 4_575 ?
O8 W2 O6 92.6(6) . . ?
O12 W2 O6 170.5(8) . . ?
O4 W2 O6 90.6(3) . . ?
O4 W2 O6 90.6(3) 4_575 . ?
O8 W2 O5 172.1(6) . . ?
O12 W2 O5 91.1(9) . . ?
O4 W2 O5 86.6(3) . . ?
O4 W2 O5 86.6(3) 4_575 . ?
O6 W2 O5 79.5(6) . . ?
O10 Ta1 O11 96.0(8) . . ?
O10 Ta1 O3 94.5(3) . . ?
O11 Ta1 O3 94.4(3) . . ?
O10 Ta1 O3 94.5(3) . 4_575 ?
O11 Ta1 O3 94.4(3) . 4_575 ?
O3 Ta1 O3 166.7(6) . 4_575 ?
O10 Ta1 O7 92.6(7) . . ?
O11 Ta1 O7 171.4(7) . . ?
O3 Ta1 O7 84.9(3) . . ?
O3 Ta1 O7 84.9(3) 4_575 . ?
O10 Ta1 O8 175.5(7) . . ?
O11 Ta1 O8 88.4(7) . . ?
O3 Ta1 O8 85.1(3) . . ?
O3 Ta1 O8 85.1(3) 4_575 . ?
O7 Ta1 O8 82.9(6) . . ?
C1 O1 W1 125.4(15) . . ?
C1 O1 Li1 132(2) . . ?
W1 O1 Li1 102.5(16) . . ?
C9 O2 W1 127.9(9) . . ?
C20 O3 Ta1 163.6(10) . . ?
C31 O4 W2 130.1(11) . . ?
C42 O5 W2 121.7(16) . . ?
C42 O5 Li1 136(2) . . ?
W2 O5 Li1 101.8(14) . . ?
W1 O6 W2 145.6(7) . . ?
W1 O6 Li1 109.4(18) . . ?
W2 O6 Li1 105.0(19) . . ?
W1 O7 Ta1 153.2(9) . . ?
W2 O8 Ta1 152.0(8) . . ?
O1 C1 C2 120.7(11) . 4_575 ?
O1 C1 C2 120.7(11) . . ?
C2 C1 C2 118(2) 4_575 . ?
C3 C2 C1 120.1(16) . . ?
C3 C2 C8 121.2(15) . . ?
C1 C2 C8 118.6(14) . . ?
C2 C3 C4 122.5(17) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C3 116(2) 4_575 . ?
C3 C4 C5 121.9(11) 4_575 . ?
C3 C4 C5 121.9(11) . . ?
C4 C5 C7 109.7(18) . 4_575 ?
C4 C5 C7 109.7(18) . . ?
C7 C5 C7 102(3) 4_575 . ?
C4 C5 C6 107(3) . . ?
C7 C5 C6 113.9(19) 4_575 . ?
C7 C5 C6 113.9(19) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 C10 113.6(15) . . ?
C2 C8 H8A 108.8 . . ?
C10 C8 H8A 108.8 . . ?
C2 C8 H8B 108.8 . . ?
C10 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 O2 121.7(16) . . ?
C10 C9 C14 121.4(15) . . ?
O2 C9 C14 116.9(14) . . ?
C9 C10 C11 118.0(17) . . ?
C9 C10 C8 119.5(16) . . ?
C11 C10 C8 122.4(15) . . ?
C12 C11 C10 121.5(16) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 117.8(15) . . ?
C11 C12 C15 122.6(17) . . ?
C13 C12 C15 119.5(17) . . ?
C14 C13 C12 123.3(16) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C13 C14 C9 117.3(14) . . ?
C13 C14 C19 121.5(15) . . ?
C9 C14 C19 121.2(15) . . ?
C17X C15 C12 122(2) . . ?
C17 C15 C12 124(2) . . ?
C17X C15 C18X 115(2) . . ?
C12 C15 C18X 114(2) . . ?
C17 C15 C18 113(2) . . ?
C12 C15 C18 111(2) . . ?
C17X C15 C16X 106(2) . . ?
C12 C15 C16X 98.3(17) . . ?
C18X C15 C16X 95.8(19) . . ?
C17 C15 C16 106(2) . . ?
C12 C15 C16 103.2(18) . . ?
C18 C15 C16 95(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16X H16D 109.5 . . ?
C15 C16X H16E 109.5 . . ?
H16D C16X H16E 109.5 . . ?
C15 C16X H16F 109.5 . . ?
H16D C16X H16F 109.5 . . ?
H16E C16X H16F 109.5 . . ?
C15 C17X H17D 109.5 . . ?
C15 C17X H17E 109.5 . . ?
H17D C17X H17E 109.5 . . ?
C15 C17X H17F 109.5 . . ?
H17D C17X H17F 109.5 . . ?
H17E C17X H17F 109.5 . . ?
C15 C18X H18D 109.5 . . ?
C15 C18X H18E 109.5 . . ?
H18D C18X H18E 109.5 . . ?
C15 C18X H18F 109.5 . . ?
H18D C18X H18F 109.5 . . ?
H18E C18X H18F 109.5 . . ?
C14 C19 C21 112.7(14) . . ?
C14 C19 H19A 109.1 . . ?
C21 C19 H19A 109.1 . . ?
C14 C19 H19B 109.1 . . ?
C21 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 O3 119.9(15) . . ?
C21 C20 C25 122.2(15) . . ?
O3 C20 C25 117.8(14) . . ?
C22 C21 C20 118.0(16) . . ?
C22 C21 C19 119.7(16) . . ?
C20 C21 C19 122.3(15) . . ?
C21 C22 C23 122.5(17) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 115.6(15) . . ?
C24 C23 C26 121.2(19) . . ?
C22 C23 C26 123.2(18) . . ?
C23 C24 C25 126.2(19) . . ?
C23 C24 H24 116.9 . . ?
C25 C24 H24 116.9 . . ?
C24 C25 C20 114.9(18) . . ?
C24 C25 C30 123.5(18) . . ?
C20 C25 C30 121.6(15) . . ?
C27 C26 C29 112.7(18) . . ?
C27X C26 C29X 111(2) . . ?
C27 C26 C23 113.0(18) . . ?
C27X C26 C23 107(2) . . ?
C29 C26 C23 108.7(17) . . ?
C29X C26 C23 116(3) . . ?
C27X C26 C28X 109(2) . . ?
C29X C26 C28X 108(2) . . ?
C23 C26 C28X 105(2) . . ?
C27 C26 C28 107.0(17) . . ?
C29 C26 C28 107.0(16) . . ?
C23 C26 C28 108.2(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27X H27D 109.5 . . ?
C26 C27X H27E 109.5 . . ?
H27D C27X H27E 109.5 . . ?
C26 C27X H27F 109.5 . . ?
H27D C27X H27F 109.5 . . ?
H27E C27X H27F 109.5 . . ?
C26 C28X H28D 109.5 . . ?
H28D C28X H28E 109.5 . . ?
C26 C28X H28F 109.5 . . ?
H28E C28X H28F 109.5 . . ?
C26 C29X H29D 109.5 . . ?
C26 C29X H29E 109.5 . . ?
H29D C29X H29E 109.5 . . ?
C26 C29X H29F 109.5 . . ?
H29D C29X H29F 109.5 . . ?
H29E C29X H29F 109.5 . . ?
C32 C30 C25 110.4(16) . . ?
C32 C30 H30A 109.6 . . ?
C25 C30 H30A 109.6 . . ?
C32 C30 H30B 109.6 . . ?
C25 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C36 C31 O4 120(2) . . ?
C36 C31 C32 120(2) . . ?
O4 C31 C32 120(2) . . ?
C33 C32 C31 118(2) . . ?
C33 C32 C30 126(2) . . ?
C31 C32 C30 116.2(17) . . ?
C32 C33 C34 123(2) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C35 C34 C33 117.1(19) . . ?
C35 C34 C37 123(3) . . ?
C33 C34 C37 119(3) . . ?
C36 C35 C34 121(2) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 120(2) . . ?
C35 C36 C41 121(3) . . ?
C31 C36 C41 119(2) . . ?
C34 C37 C39 111(3) . . ?
C34 C37 C38 112(2) . . ?
C39 C37 C38 110(2) . . ?
C34 C37 C40 106(2) . . ?
C39 C37 C40 112(2) . . ?
C38 C37 C40 106(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 C43 107(2) . . ?
C36 C41 H41A 110.3 . . ?
C43 C41 H41A 110.3 . . ?
C36 C41 H41B 110.3 . . ?
C43 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
O5 C42 C43 117.1(19) . . ?
O5 C42 C43 117.1(19) . 4_575 ?
C43 C42 C43 125(4) . 4_575 ?
C42 C43 C44 115(3) . . ?
C42 C43 C41 123(2) . . ?
C44 C43 C41 122(3) . . ?
C45 C44 C43 124(4) . . ?
C45 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
C44 C45 C44 118(4) . 4_575 ?
C44 C45 C46 136(4) . . ?
C44 C45 C46 106(4) 4_575 . ?
C47 C46 C49 112(8) . . ?
C47 C46 C45 122(6) . . ?
C49 C46 C45 96(5) . . ?
C47 C46 C48 105(4) . . ?
C49 C46 C48 105(4) . . ?
C45 C46 C48 116(6) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 O9 W1 176.0(15) . . ?
C51 C50 O9 113(3) . . ?
C51 C50 H50A 108.9 . . ?
O9 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
O9 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 O10 Ta1 160(2) . . ?
O10 C52 C53 101(3) . . ?
O10 C52 H52A 111.5 . . ?
C53 C52 H52A 111.5 . . ?
O10 C52 H52B 111.5 . . ?
C53 C52 H52B 111.5 . . ?
H52A C52 H52B 109.3 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 115(2) . 4_575 ?
H53B C53 H53A 123.6 . 4_575 ?
H53C C53 H53A 86.1 . 4_575 ?
C52 C53 H53B 125.6(18) . 4_575 ?
H53A C53 H53B 123.6 . 4_575 ?
H53B C53 H53B 64.9 . 4_575 ?
H53A C53 H53B 109.5 4_575 4_575 ?
C52 C53 H53C 83.1(16) . 4_575 ?
H53A C53 H53C 86.2 . 4_575 ?
H53C C53 H53C 154.0 . 4_575 ?
H53A C53 H53C 109.5 4_575 4_575 ?
H53B C53 H53C 109.5 4_575 4_575 ?
C54 O11 Ta1 154(2) . . ?
C55 C54 O11 143(5) . . ?
C55 C54 H54A 101.1 . . ?
O11 C54 H54A 101.1 . . ?
C55 C54 H54B 101.1 . . ?
O11 C54 H54B 101.1 . . ?
H54A C54 H54B 104.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 O12 W2 174(2) . . ?
C57 C56 O12 113(3) . . ?
C57 C56 H56A 109.1 . . ?
O12 C56 H56A 109.1 . . ?
C57 C56 H56B 109.1 . . ?
O12 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 Li1 N1 102(3) 4_575 . ?
N1 Li1 O6 129.1(14) 4_575 . ?
N1 Li1 O6 129.1(14) . . ?
N1 Li1 O5 102(2) 4_575 . ?
N1 Li1 O5 102(2) . . ?
O6 Li1 O5 74(2) . . ?
N1 Li1 O1 101(3) 4_575 . ?
N1 Li1 O1 101(3) . . ?
O6 Li1 O1 69.0(14) . . ?
O5 Li1 O1 143(3) . . ?
C58 N1 Li1 143(4) . . ?
N1 C58 C59 165(4) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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
W1 O7 1.749(16) . ?
W1 O9 1.806(14) . ?
W1 O6 1.852(15) . ?
W1 O2 1.923(10) . ?
W1 O2 1.923(10) 4_575 ?
W1 O1 2.004(15) . ?
W2 O8 1.772(16) . ?
W2 O12 1.809(17) . ?
W2 O4 1.897(13) . ?
W2 O4 1.897(13) 4_575 ?
W2 O6 1.980(14) . ?
W2 O5 2.062(18) . ?
Ta1 O10 1.85(2) . ?
Ta1 O11 1.859(13) . ?
Ta1 O3 1.901(11) . ?
Ta1 O3 1.901(11) 4_575 ?
Ta1 O7 2.115(17) . ?
Ta1 O8 2.119(15) . ?
O1 C1 1.30(3) . ?
O1 Li1 2.19(6) . ?
O2 C9 1.395(18) . ?
O3 C20 1.401(17) . ?
O4 C31 1.41(2) . ?
O5 C42 1.37(4) . ?
O5 Li1 2.16(7) . ?
O6 Li1 2.15(5) . ?
C1 C2 1.42(2) 4_575 ?
C1 C2 1.42(2) . ?
C2 C3 1.39(2) . ?
C2 C8 1.51(2) . ?
C3 C4 1.41(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.512(19) . ?
C5 C7 1.53(3) 4_575 ?
C5 C7 1.53(3) . ?
C5 C6 1.54(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.52(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.37(2) . ?
C9 C14 1.41(2) . ?
C10 C11 1.42(2) . ?
C11 C12 1.37(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.38(2) . ?
C12 C15 1.504(17) . ?
C13 C14 1.37(2) . ?
C13 H13 0.9500 . ?
C14 C19 1.50(2) . ?
C15 C17X 1.36(3) . ?
C15 C17 1.36(3) . ?
C15 C18X 1.62(2) . ?
C15 C18 1.63(2) . ?
C15 C16X 1.68(2) . ?
C15 C16 1.68(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16X H16D 0.9800 . ?
C16X H16E 0.9800 . ?
C16X H16F 0.9800 . ?
C17X H17D 0.9800 . ?
C17X H17E 0.9800 . ?
C17X H17F 0.9800 . ?
C18X H18D 0.9800 . ?
C18X H18E 0.9800 . ?
C18X H18F 0.9800 . ?
C19 C21 1.56(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.38(2) . ?
C20 C25 1.41(2) . ?
C21 C22 1.36(2) . ?
C22 C23 1.42(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.34(3) . ?
C23 C26 1.515(17) . ?
C24 C25 1.38(2) . ?
C24 H24 0.9500 . ?
C25 C30 1.52(2) . ?
C26 C27 1.50(2) . ?
C26 C27X 1.51(2) . ?
C26 C29 1.51(2) . ?
C26 C29X 1.51(2) . ?
C26 C28X 1.54(3) . ?
C26 C28 1.55(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27X H27D 0.9800 . ?
C27X H27E 0.9800 . ?
C27X H27F 0.9800 . ?
C28X H28D 0.9800 . ?
C28X H28E 0.9800 . ?
C28X H28F 0.9800 . ?
C29X H29D 0.9800 . ?
C29X H29E 0.9800 . ?
C29X H29F 0.9800 . ?
C30 C32 1.47(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.40(3) . ?
C31 C32 1.43(3) . ?
C32 C33 1.36(3) . ?
C33 C34 1.41(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.40(4) . ?
C34 C37 1.516(19) . ?
C35 C36 1.39(3) . ?
C35 H35 0.9500 . ?
C36 C41 1.52(3) . ?
C37 C39 1.55(4) . ?
C37 C38 1.58(4) . ?
C37 C40 1.60(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.52(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.41(3) . ?
C42 C43 1.41(3) 4_575 ?
C43 C44 1.41(4) . ?
C44 C45 1.38(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.51(2) . ?
C46 C47 1.50(6) . ?
C46 C49 1.50(6) . ?
C46 C48 1.57(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O9 C50 1.45(2) . ?
C50 C51 1.32(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O10 C52 1.48(2) . ?
C52 C53 1.59(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53A 0.9800 4_575 ?
C53 H53B 0.9801 4_575 ?
C53 H53C 0.9800 4_575 ?
O11 C54 1.45(2) . ?
C54 C55 1.19(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O12 C56 1.45(2) . ?
C56 C57 1.34(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Li1 N1 1.90(4) 4_575 ?
Li1 N1 1.90(4) . ?
N1 C58 1.11(3) . ?
C58 C59 1.59(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 W2 O4 C31 -97.8(17) . . . . ?
O12 W2 O4 C31 -1.0(18) . . . . ?
O6 W2 O4 C31 169.5(17) . . . . ?
O5 W2 O4 C31 90.1(17) . . . . ?
O7 W1 O6 W2 0.000(2) . . . . ?
O9 W1 O6 W2 180.000(11) . . . . ?
O2 W1 O6 W2 -93.1(3) . . . . ?
O2 W1 O6 W2 93.1(3) 4_575 . . . ?
O1 W1 O6 W2 180.000(2) . . . . ?
O7 W1 O6 Li1 180.000(9) . . . . ?
O9 W1 O6 Li1 0.000(18) . . . . ?
O2 W1 O6 Li1 86.9(3) . . . . ?
O2 W1 O6 Li1 -86.9(3) 4_575 . . . ?
O1 W1 O6 Li1 0.000(9) . . . . ?
O9 W1 O7 Ta1 180.000(4) . . . . ?
O6 W1 O7 Ta1 0.000(5) . . . . ?
O2 W1 O7 Ta1 91.8(3) . . . . ?
O2 W1 O7 Ta1 -91.8(3) 4_575 . . . ?
O12 W2 O8 Ta1 180.000(5) . . . . ?
O4 W2 O8 Ta1 -90.8(3) . . . . ?
O4 W2 O8 Ta1 90.8(3) 4_575 . . . ?
O6 W2 O8 Ta1 0.000(5) . . . . ?
W1 O1 C1 C2 92(2) . . . 4_575 ?
Li1 O1 C1 C2 -88(2) . . . 4_575 ?
W1 O1 C1 C2 -92(2) . . . . ?
Li1 O1 C1 C2 88(2) . . . . ?
O1 C1 C2 C3 -175(2) . . . . ?
C2 C1 C2 C3 0(3) 4_575 . . . ?
O1 C1 C2 C8 7(3) . . . . ?
C2 C1 C2 C8 -177.9(14) 4_575 . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C8 C2 C3 C4 176(2) . . . . ?
C2 C3 C4 C3 4(4) . . . 4_575 ?
C2 C3 C4 C5 -179(3) . . . . ?
C3 C4 C5 C7 -36(4) 4_575 . . 4_575 ?
C3 C4 C5 C7 147(2) . . . 4_575 ?
C3 C4 C5 C7 -147(2) 4_575 . . . ?
C3 C4 C5 C7 36(4) . . . . ?
C3 C4 C5 C6 88(3) 4_575 . . . ?
C3 C4 C5 C6 -88(3) . . . . ?
C3 C2 C8 C10 -88(2) . . . . ?
C1 C2 C8 C10 90(2) . . . . ?
W1 O2 C9 C10 84.7(17) . . . . ?
W1 O2 C9 C14 -96.2(15) . . . . ?
O2 C9 C10 C11 -170.4(14) . . . . ?
C14 C9 C10 C11 10(2) . . . . ?
O2 C9 C10 C8 5(2) . . . . ?
C14 C9 C10 C8 -174.4(14) . . . . ?
C2 C8 C10 C9 -96.2(18) . . . . ?
C2 C8 C10 C11 78.7(18) . . . . ?
C9 C10 C11 C12 -7(2) . . . . ?
C8 C10 C11 C12 178.5(15) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C10 C11 C12 C15 174.2(15) . . . . ?
C11 C12 C13 C14 6(2) . . . . ?
C15 C12 C13 C14 -170.0(16) . . . . ?
C12 C13 C14 C9 -2(2) . . . . ?
C12 C13 C14 C19 179.3(15) . . . . ?
C10 C9 C14 C13 -6(2) . . . . ?
O2 C9 C14 C13 174.4(13) . . . . ?
C10 C9 C14 C19 172.4(15) . . . . ?
O2 C9 C14 C19 -7(2) . . . . ?
C11 C12 C15 C17X -138(2) . . . . ?
C13 C12 C15 C17X 38(3) . . . . ?
C11 C12 C15 C17 179(2) . . . . ?
C13 C12 C15 C17 -6(3) . . . . ?
C11 C12 C15 C18X 8(3) . . . . ?
C13 C12 C15 C18X -176(2) . . . . ?
C11 C12 C15 C18 40(2) . . . . ?
C13 C12 C15 C18 -145(2) . . . . ?
C11 C12 C15 C16X 108(2) . . . . ?
C13 C12 C15 C16X -76(2) . . . . ?
C11 C12 C15 C16 -61(2) . . . . ?
C13 C12 C15 C16 114(2) . . . . ?
C13 C14 C19 C21 114.2(17) . . . . ?
C9 C14 C19 C21 -64.6(18) . . . . ?
Ta1 O3 C20 C21 -91(4) . . . . ?
Ta1 O3 C20 C25 90(3) . . . . ?
O3 C20 C21 C22 -169.8(15) . . . . ?
C25 C20 C21 C22 9(3) . . . . ?
O3 C20 C21 C19 9(2) . . . . ?
C25 C20 C21 C19 -172.4(16) . . . . ?
C14 C19 C21 C22 -53(2) . . . . ?
C14 C19 C21 C20 128.5(16) . . . . ?
C20 C21 C22 C23 -5(3) . . . . ?
C19 C21 C22 C23 177.0(16) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C21 C22 C23 C26 177.8(17) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C26 C23 C24 C25 -176.3(18) . . . . ?
C23 C24 C25 C20 2(3) . . . . ?
C23 C24 C25 C30 -177.7(18) . . . . ?
C21 C20 C25 C24 -8(3) . . . . ?
O3 C20 C25 C24 171.3(15) . . . . ?
C21 C20 C25 C30 171.7(17) . . . . ?
O3 C20 C25 C30 -9(3) . . . . ?
C24 C23 C26 C27 175(2) . . . . ?
C22 C23 C26 C27 -4(3) . . . . ?
C24 C23 C26 C27X 120(3) . . . . ?
C22 C23 C26 C27X -59(3) . . . . ?
C24 C23 C26 C29 -59(2) . . . . ?
C22 C23 C26 C29 122(2) . . . . ?
C24 C23 C26 C29X -5(3) . . . . ?
C22 C23 C26 C29X 176(3) . . . . ?
C24 C23 C26 C28X -124(3) . . . . ?
C22 C23 C26 C28X 57(3) . . . . ?
C24 C23 C26 C28 57(3) . . . . ?
C22 C23 C26 C28 -122(2) . . . . ?
C24 C25 C30 C32 44(2) . . . . ?
C20 C25 C30 C32 -135.7(18) . . . . ?
W2 O4 C31 C36 -86(2) . . . . ?
W2 O4 C31 C32 90(2) . . . . ?
C36 C31 C32 C33 3(3) . . . . ?
O4 C31 C32 C33 -173.6(17) . . . . ?
C36 C31 C32 C30 -176.1(19) . . . . ?
O4 C31 C32 C30 7(3) . . . . ?
C25 C30 C32 C33 -108(2) . . . . ?
C25 C30 C32 C31 71(2) . . . . ?
C31 C32 C33 C34 1(3) . . . . ?
C30 C32 C33 C34 -180(2) . . . . ?
C32 C33 C34 C35 -8(3) . . . . ?
C32 C33 C34 C37 177(2) . . . . ?
C33 C34 C35 C36 12(4) . . . . ?
C37 C34 C35 C36 -173(2) . . . . ?
C34 C35 C36 C31 -8(4) . . . . ?
C34 C35 C36 C41 175(2) . . . . ?
O4 C31 C36 C35 177.2(19) . . . . ?
C32 C31 C36 C35 0(3) . . . . ?
O4 C31 C36 C41 -6(3) . . . . ?
C32 C31 C36 C41 177.0(19) . . . . ?
C35 C34 C37 C39 -2(3) . . . . ?
C33 C34 C37 C39 173(2) . . . . ?
C35 C34 C37 C38 -125(3) . . . . ?
C33 C34 C37 C38 50(3) . . . . ?
C35 C34 C37 C40 120(3) . . . . ?
C33 C34 C37 C40 -65(3) . . . . ?
C35 C36 C41 C43 -90(3) . . . . ?
C31 C36 C41 C43 93(3) . . . . ?
W2 O5 C42 C43 84(2) . . . . ?
Li1 O5 C42 C43 -96(2) . . . . ?
W2 O5 C42 C43 -84(2) . . . 4_575 ?
Li1 O5 C42 C43 96(2) . . . 4_575 ?
O5 C42 C43 C44 -171(2) . . . . ?
C43 C42 C43 C44 -4(5) 4_575 . . . ?
O5 C42 C43 C41 9(4) . . . . ?
C43 C42 C43 C41 176(2) 4_575 . . . ?
C36 C41 C43 C42 -103(3) . . . . ?
C36 C41 C43 C44 77(3) . . . . ?
C42 C43 C44 C45 -2(6) . . . . ?
C41 C43 C44 C45 178(5) . . . . ?
C43 C44 C45 C44 7(9) . . . 4_575 ?
C43 C44 C45 C46 174(6) . . . . ?
C44 C45 C46 C47 125(8) . . . . ?
C44 C45 C46 C47 -67(8) 4_575 . . . ?
C44 C45 C46 C49 5(11) . . . . ?
C44 C45 C46 C49 172(6) 4_575 . . . ?
C44 C45 C46 C48 -105(8) . . . . ?
C44 C45 C46 C48 63(6) 4_575 . . . ?
O11 Ta1 O10 C52 -47(6) . . . . ?
O3 Ta1 O10 C52 48(6) . . . . ?
O3 Ta1 O10 C52 -141(6) 4_575 . . . ?
O7 Ta1 O10 C52 133(6) . . . . ?
Ta1 O10 C52 C53 62(6) . . . . ?
O10 Ta1 O11 C54 180.00(2) . . . . ?
O3 Ta1 O11 C54 85.0(3) . . . . ?
O3 Ta1 O11 C54 -85.0(3) 4_575 . . . ?
O8 Ta1 O11 C54 0.00(2) . . . . ?
Ta1 O11 C54 C55 0.00(4) . . . . ?
N1 Li1 N1 C58 -173(4) 4_575 . . . ?
O6 Li1 N1 C58 11(8) . . . . ?
O5 Li1 N1 C58 -67(6) . . . . ?
O1 Li1 N1 C58 83(6) . . . . ?
Li1 N1 C58 C59 -164(13) . . . . ?
