# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr561_cua
_database_code_depnum_ccdc_archive 'CCDC 2280522'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C31 H39 O2 P5 Ta, Al C14.88 F33.48 O4, 0.28(C4 F9)'
_chemical_formula_sum            'C47.01 H39 Al F36.01 O6 P5 Ta'
_chemical_formula_weight         1746.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         C47H39TaP5AlO6F36
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9785(3)
_cell_length_b                   15.3177(3)
_cell_length_c                   15.6939(3)
_cell_angle_alpha                95.299(2)
_cell_angle_beta                 108.400(2)
_cell_angle_gamma                110.628(2)
_cell_volume                     3112.47(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.7300
_cell_measurement_theta_min      3.5830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.048
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.27a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'intense orange'
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 0 -7 0.0646
8 0 -7 0.0663
-7 7 5 0.1495
-9 5 6 0.1155
1 -9 0 0.1734
-5 1 -7 0.0521
-4 3 -8 0.0656
5 1 5 0.0594
3 -4 8 0.1074
-2 -8 6 0.1628
-9 0 3 0.0953
0 1 -9 0.0246
0 -1 10 0.0230
1 1 9 0.0313
2 0 -10 0.0216
-1 -8 -2 0.1541

_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.6551 -0.4208 -6.8117 -0.1899 -0.7843 0.5906
8.4780 0.2925 -6.7256 -0.1794 -0.7392 0.6492
-7.2816 7.4114 5.1970 0.2266 0.9509 0.2108
-8.5558 5.0203 6.3853 0.2314 0.9652 -0.1221
1.2842 -9.4679 -0.2994 -0.1173 -0.5043 -0.8556
-4.5822 1.1074 -6.6355 0.9509 -0.2268 -0.2107
-3.7258 3.1767 -7.6951 0.9708 -0.2324 0.0597
5.0943 0.9978 5.1252 -0.8637 0.2051 0.4605
3.0662 -4.3297 8.0659 -0.9478 0.2274 -0.2233
-1.5257 -7.9084 6.1530 -0.4020 0.0990 -0.9103
-9.0536 0.0952 2.5167 0.5789 0.4971 -0.6463
-0.0655 0.5073 -9.4896 0.7926 -0.6070 0.0585
0.0493 -0.5426 9.5026 -0.7923 0.6068 -0.0632
0.6501 0.7728 8.8778 -0.7886 0.6044 0.1127
2.1689 -0.0799 -10.0288 0.6411 -0.7503 0.1614
-0.5271 -7.9871 -2.3408 0.2138 -0.5068 -0.8351

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34318
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.881
_diffrn_reflns_theta_min         3.591
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  18.00   1.00    5.00    --  -40.72  77.00   0.00   94
  2  ω     10.00 117.00   1.00    5.00    --   40.72  57.00-120.00  107
  3  ω    -37.00  43.00   1.00    5.00    --   40.72 -38.00 120.00   80
  4  ω      6.00  93.00   1.00    5.00    --   40.72-133.00 107.00   87
  5  ω    -37.00  43.00   1.00    5.00    --   40.72 -38.00  90.00   80
  6  ω     83.00 178.00   1.00   20.00    --  104.78 111.00-120.00   95
  7  ω     20.00  80.00   1.00   20.00    --  104.78 -95.00-120.00   60
  8  ω     17.00 143.00   1.00   20.00    --  104.78 -88.00-169.51  126
  9  ω     75.00 178.00   1.00   20.00    --  104.78  49.00 -26.14  103
 10  ω     76.00 178.00   1.00   20.00    --  104.78  45.00 120.00  102
 11  ω     17.00 143.00   1.00   20.00    --  104.78 -88.00 -11.65  126
 12  ω     71.00 178.00   1.00   20.00    --  104.78  30.00  90.00  107
 13  ω     18.00 143.00   1.00   20.00    --  104.78 -87.00 -83.15  125
 14  ω     76.00 178.00   1.00   20.00    --  104.78  45.00  30.00  102
 15  ω     17.00 143.00   1.00   20.00    --  104.78 -88.00  77.86  126
 16  ω     17.00 143.00   1.00   20.00    --  104.78 -88.00 158.24  126
 17  ω      6.00 121.00   1.00    5.00    --   40.72  75.00 -41.55  115
 18  ω      6.00 121.00   1.00    5.00    --   40.72  75.00 153.28  115
 19  ω      6.00 121.00   1.00    5.00    --   40.72  75.00  56.45  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0869125000
_diffrn_orient_matrix_UB_12      0.0032134000
_diffrn_orient_matrix_UB_13      -0.0827485000
_diffrn_orient_matrix_UB_21      -0.0358853000
_diffrn_orient_matrix_UB_22      0.0462833000
_diffrn_orient_matrix_UB_23      0.0666835000
_diffrn_orient_matrix_UB_31      0.0720787000
_diffrn_orient_matrix_UB_32      0.1001817000
_diffrn_orient_matrix_UB_33      -0.0013066000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11032
_reflns_number_total             11896
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.695
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         11896
_refine_ls_number_restraints     6336
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      2.926
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+4.1262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O3-C4 = C5-F8 = O17-C18 = C23-F24 = C27-F29 = O31-C32
 1.35 with sigma of 0.02
 Al2-O3 = Al2-O17 = Al2-O45
 1.72 with sigma of 0.02
 C4-C5
 1.57 with sigma of 0.02
 C4-C9 = C18-C27
 1.56 with sigma of 0.02
 C4-C13 = C18-C19 = C18-C23 = C32-C33 = C32-C37 = C47-C51
 1.55 with sigma of 0.02
 Al2-O31
 1.73 with sigma of 0.02
 C5-F6 = C9-F10 = C23-F26 = C27-F30 = C46-F48 = C51-F52
 1.31 with sigma of 0.02
 C5-F7 = C13-F14 = C19-F21 = C33-F34 = C37-F38 = C41-F42 = C46-F50 = C51-F54 =
 C55-F57
 1.32 with sigma of 0.02
 C9-F11 = C13-F15 = C19-F20 = C23-F25 = C41-F43 = C46-F49 = C55-F58
 1.34 with sigma of 0.02
 C9-F12 = C13-F16 = C19-F22 = C27-F28 = C33-F35 = C33-F36 = C37-F39 = C37-F40 =
  C51-F53 = C55-F56
 1.33 with sigma of 0.02
 C32-C41 = C46-C47
 1.58 with sigma of 0.02
 C41-F44
 1.3 with sigma of 0.02
 O45-C47
 1.36 with sigma of 0.02
 C47-C55
 1.54 with sigma of 0.02
 F2-C2 = F3-C2 = F1-C2
 1.33 with sigma of 0.02
 C4B-C2
 1.53 with sigma of 0.02
 C4B-C3
 1.53 with sigma of 0.02
 F4-C3 = F5-C3 = F9-C3
 1.33 with sigma of 0.02
 O3-C5 = C4-F7 = C4-F16 = C18-F25
 2.41 with sigma of 0.04
 O3-C9 = C4-F14 = C18-F26 = O45-C55 = C47-F52
 2.36 with sigma of 0.04
 Al2-C4 = Al2-C18 = Al2-C32 = Al2-C47
 2.96 with sigma of 0.04
 O3-C13 = C18-F24 = O31-C37 = C32-F39 = O45-C51 = C47-F53 = C47-F56
 2.39 with sigma of 0.04
 C4-F6 = C4-F10 = C4-F12 = C18-F21 = C18-F22 = C18-F30 = C32-F34 = C32-F35 =
 C32-F44 = C47-F57 = C47-F58
 2.37 with sigma of 0.04
 C4-F8 = C4-F15 = O17-C23 = C18-F29 = C32-F43
 2.38 with sigma of 0.04
 C4-F11 = O17-C27 = C18-F20 = C32-F36 = C32-F40 = C47-F54
 2.4 with sigma of 0.04
 O17-C19 = O31-C33 = C32-F38
 2.35 with sigma of 0.04
 C18-F28 = O31-C41 = C32-F42
 2.42 with sigma of 0.04
 O45-C46
 2.43 with sigma of 0.04
 C46-C51
 2.53 with sigma of 0.04
 C46-C55
 2.55 with sigma of 0.04
 F2-F1
 2.2 with sigma of 0.04
 F1-F3
 2.2 with sigma of 0.04
 F3-F2
 2.2 with sigma of 0.04
 F4-F5
 2.2 with sigma of 0.04
 C4B-F1
 2.55 with sigma of 0.04
 C33-F35 \\sim C33A-F35A
 with sigma of 0.02
 C32-F35 \\sim C32-F35A
 with sigma of 0.04
 C5-F6 \\sim C4B-F1
 with sigma of 0.02
 F34-F35 \\sim F34A-F35A
 with sigma of 0.04
 F35-F36 \\sim F35A-F36A
 with sigma of 0.04
 C4-F6 \\sim C4B-F1
 with sigma of 0.04
 O3-C4 \\sim O17-C18 \\sim O31-C32 \\sim O45-C47
 with sigma of 0.03
 C4-F7 \\sim C4B-F1
 with sigma of 0.04
 O3-C4 \\sim O3-C4A
 with sigma of 0.02
 C4-F8 \\sim C4B-F1
 with sigma of 0.04
 C5-F7 \\sim C4B-F1
 with sigma of 0.02
 O3-C5 \\sim O3-C4B
 with sigma of 0.04
 C4-F10 \\sim C4B-F1
 with sigma of 0.04
 O3-C9 \\sim O3-C4B
 with sigma of 0.04
 O3-C13 \\sim O3-C4B
 with sigma of 0.04
 Al2-O3 \\sim Al2-O17 \\sim Al2-O31 \\sim Al2-O45
 with sigma of 0.02
 O3-O17 \\sim O3-O31 \\sim O3-O45 \\sim O17-O31 \\sim O17-O45 \\sim O31-O45
 with sigma of 0.04
 C4-F11 \\sim C4B-F1
 with sigma of 0.04
 C4-F12 \\sim C4B-F1
 with sigma of 0.04
 O3-C5 \\sim O3-C9 \\sim O3-C13 \\sim O17-C19 \\sim O17-C23 \\sim O17-C27 \\sim
O31-C33 \\sim O31-C37 ~
 O31-C41 \\sim O45-C46 \\sim O45-C51 \\sim O45-C55
 with sigma of 0.04
 C5-F8 \\sim C4B-F1
 with sigma of 0.02
 O3-C5 \\sim O3-C5A
 with sigma of 0.04
 O3-C9 \\sim O3-C9A
 with sigma of 0.04
 O3-C13 \\sim O3-C13A
 with sigma of 0.04
 C4-F14 \\sim C4B-F1
 with sigma of 0.04
 C4-F15 \\sim C4B-F1
 with sigma of 0.04
 C9-F10 \\sim C4B-F1
 with sigma of 0.02
 C4-F16 \\sim C4B-F1
 with sigma of 0.04
 Al2-C4 \\sim Al2-C18 \\sim Al2-C32 \\sim Al2-C47
 with sigma of 0.05
 C9-F11 \\sim C4B-F1
 with sigma of 0.02
 C4-C5 \\sim C4-C9 \\sim C4-C13 \\sim C18-C19 \\sim C18-C23 \\sim C18-C27 \\sim
C32-C33 \\sim C32-C37 ~
 C32-C41 \\sim C47-C46 \\sim C47-C51 \\sim C47-C55
 with sigma of 0.02
 C9-F12 \\sim C4B-F1
 with sigma of 0.02
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C4-C9 \\sim C4A-C9A
 with sigma of 0.02
 C4-C13 \\sim C4A-C13A
 with sigma of 0.02
 C4-F6 \\sim C4A-F6A
 with sigma of 0.04
 C13-F14 \\sim C4B-F1
 with sigma of 0.02
 C4-F7 \\sim C4A-F7A
 with sigma of 0.04
 C4-F8 \\sim C4A-F8A
 with sigma of 0.04
 C13-F15 \\sim C4B-F1
 with sigma of 0.02
 C4-F10 \\sim C4A-F10A
 with sigma of 0.04
 C4-F11 \\sim C4A-F11A
 with sigma of 0.04
 C4-F12 \\sim C4A-F12A
 with sigma of 0.04
 C4-F14 \\sim C4A-F14A
 with sigma of 0.04
 C4-F15 \\sim C4A-F15A
 with sigma of 0.04
 C13-F16 \\sim C4B-F1
 with sigma of 0.02
 C4-F16 \\sim C4A-F16A
 with sigma of 0.04
 C5-C9 \\sim C5-C13 \\sim C9-C13 \\sim C19-C23 \\sim C19-C27 \\sim C23-C27
\\sim C33-C37 \\sim C33-C41 ~
 C37-C41 \\sim C46-C51 \\sim C46-C55 \\sim C51-C55
 with sigma of 0.04
 C5-F6 \\sim C5-F7 \\sim C5-F8 \\sim C9-F10 \\sim C9-F11 \\sim C9-F12 \\sim
C13-F14 \\sim C13-F15 \\sim C13-
 F16 \\sim C19-F20 \\sim C19-F21 \\sim C19-F22 \\sim C23-F24 \\sim C23-F25
\\sim C23-F26 \\sim C27-F28 ~
 C27-F29 \\sim C27-F30 \\sim C33-F34 \\sim C33-F35 \\sim C33-F36 \\sim C37-F38
\\sim C37-F39 \\sim C37-F40
 \\sim C41-F42 \\sim C41-F43 \\sim C41-F44 \\sim C46-F48 \\sim C46-F49 \\sim
C46-F50 \\sim C51-F52 \\sim C51-
 F53 \\sim C51-F54 \\sim C55-F56 \\sim C55-F57 \\sim C55-F58
 with sigma of 0.02
 F6-F7 \\sim F7-F8 \\sim F8-F6 \\sim F10-F11 \\sim F11-F12 \\sim F12-F10 \\sim
F14-F15 \\sim F15-F16 \\sim F16-
 F14 \\sim F20-F21 \\sim F21-F22 \\sim F22-F20 \\sim F24-F25 \\sim F25-F26
\\sim F26-F24 \\sim F28-F29 ~
 F29-F30 \\sim F30-F28
 with sigma of 0.04
 C46-C47 \\sim C46A-C47
 with sigma of 0.02
 C46-F48 \\sim C46A-F48A
 with sigma of 0.02
 C46-F49 \\sim C46A-F49A
 with sigma of 0.02
 C46-F50 \\sim C46A-F50A
 with sigma of 0.02
 C47-C51 \\sim C47-C51A
 with sigma of 0.02
 C47-C55 \\sim C47-C55A
 with sigma of 0.02
 C51-F52 \\sim C51A-F52A
 with sigma of 0.02
 C51-F53 \\sim C51A-F53A
 with sigma of 0.02
 C51-F54 \\sim C51A-F54A
 with sigma of 0.02
 C55-F56 \\sim C55A-F56A
 with sigma of 0.02
 C55-F57 \\sim C55A-F57A
 with sigma of 0.02
 C55-F58 \\sim C55A-F58A
 with sigma of 0.02
 C47-F48 \\sim C47-F48A
 with sigma of 0.04
 C47-F49 \\sim C47-F49A
 with sigma of 0.04
 C47-F50 \\sim C47-F50A
 with sigma of 0.04
 C47-F52 \\sim C47-F52A
 with sigma of 0.04
 C47-F53 \\sim C47-F53A
 with sigma of 0.04
 C47-F54 \\sim C47-F54A
 with sigma of 0.04
 C47-F56 \\sim C47-F56A
 with sigma of 0.04
 C47-F57 \\sim C47-F57A
 with sigma of 0.04
 C47-F58 \\sim C47-F58A
 with sigma of 0.04
 F48-F49 \\sim F48A-F49A
 with sigma of 0.04
 F48-F50 \\sim F48A-F50A
 with sigma of 0.04
 F49-F50 \\sim F49A-F50A
 with sigma of 0.04
 F52-F53 \\sim F52A-F53A
 with sigma of 0.04
 F52-F54 \\sim F52A-F54A
 with sigma of 0.04
 F53-F54 \\sim F53A-F54A
 with sigma of 0.04
 F56-F57 \\sim F56A-F57A
 with sigma of 0.04
 F56-F58 \\sim F56A-F58A
 with sigma of 0.04
 F57-F58 \\sim F57A-F58A
 with sigma of 0.04
 C5-F6 \\sim C5A-F6A
 with sigma of 0.02
 C5-F7 \\sim C5A-F7A
 with sigma of 0.02
 C5-F8 \\sim C5A-F8A
 with sigma of 0.02
 C9-F10 \\sim C9A-F10A
 with sigma of 0.02
 C9-F11 \\sim C9A-F11A
 with sigma of 0.02
 C9-F12 \\sim C9A-F12A
 with sigma of 0.02
 C13-F14 \\sim C13A-F14A
 with sigma of 0.02
 C13-F15 \\sim C13A-F15A
 with sigma of 0.02
 C13-F16 \\sim C13A-F16A
 with sigma of 0.02
 C5-C9 \\sim C5A-C9A
 with sigma of 0.04
 C5-C13 \\sim C5A-C13A
 with sigma of 0.04
 F6-F7 \\sim F6A-F7A
 with sigma of 0.04
 F6-F8 \\sim F6A-F8A
 with sigma of 0.04
 F7-F8 \\sim F7A-F8A
 with sigma of 0.04
 C9-C13 \\sim C9A-C13A
 with sigma of 0.04
 F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 F10-F12 \\sim F10A-F12A
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 F14-F15 \\sim F14A-F15A
 with sigma of 0.04
 F14-F16 \\sim F14A-F16A
 with sigma of 0.04
 F15-F16 \\sim F15A-F16A
 with sigma of 0.04
 C32-C33 \\sim C32-C33A
 with sigma of 0.02
 C32-C37 \\sim C32-C37A
 with sigma of 0.02
 C32-C41 \\sim C32-C41A
 with sigma of 0.02
 C33-F34 \\sim C33A-F34A
 with sigma of 0.02
 C33-F36 \\sim C33A-F36A
 with sigma of 0.02
 C37-F38 \\sim C37A-F38A
 with sigma of 0.02
 C37-F39 \\sim C37A-F39A
 with sigma of 0.02
 C37-F40 \\sim C37A-F40A
 with sigma of 0.02
 C41-F42 \\sim C41A-F42A
 with sigma of 0.02
 C41-F43 \\sim C41A-F43A
 with sigma of 0.02
 C41-F44 \\sim C41A-F44A
 with sigma of 0.02
 C32-F34 \\sim C32-F34A
 with sigma of 0.04
 C32-F36 \\sim C32-F36A
 with sigma of 0.04
 C32-F38 \\sim C32-F38A
 with sigma of 0.04
 C32-F39 \\sim C32-F39A
 with sigma of 0.04
 C32-F40 \\sim C32-F40A
 with sigma of 0.04
 C32-F42 \\sim C32-F42A
 with sigma of 0.04
 C32-F43 \\sim C32-F43A
 with sigma of 0.04
 C32-F44 \\sim C32-F44A
 with sigma of 0.04
 F34-F36 \\sim F34A-F36A
 with sigma of 0.04
 F38-F39 \\sim F38A-F39A
 with sigma of 0.04
 F38-F40 \\sim F38A-F40A
 with sigma of 0.04
 F39-F40 \\sim F39A-F40A
 with sigma of 0.04
 F42-F43 \\sim F42A-F43A
 with sigma of 0.04
 F42-F44 \\sim F42A-F44A
 with sigma of 0.04
 F43-F44 \\sim F43A-F44A
 with sigma of 0.04
 C18-C19 \\sim C18-C19A
 with sigma of 0.02
 C18-C23 \\sim C18-C23A
 with sigma of 0.02
 C18-C27 \\sim C18-C27A
 with sigma of 0.02
 C19-F20 \\sim C19A-F20A
 with sigma of 0.02
 C19-F21 \\sim C19A-F21A
 with sigma of 0.02
 C19-F22 \\sim C19A-F22A
 with sigma of 0.02
 C23-F24 \\sim C23A-F24A
 with sigma of 0.02
 C23-F25 \\sim C23A-F25A
 with sigma of 0.02
 C23-F26 \\sim C23A-F26A
 with sigma of 0.02
 C27-F28 \\sim C27A-F28A
 with sigma of 0.02
 C27-F29 \\sim C27A-F29A
 with sigma of 0.02
 C27-F30 \\sim C27A-F30A
 with sigma of 0.02
 C18-F20 \\sim C18-F20A
 with sigma of 0.04
 C18-F21 \\sim C18-F21A
 with sigma of 0.04
 C18-F22 \\sim C18-F22A
 with sigma of 0.04
 C18-F24 \\sim C18-F24A
 with sigma of 0.04
 C18-F25 \\sim C18-F25A
 with sigma of 0.04
 C18-F26 \\sim C18-F26A
 with sigma of 0.04
 C18-F28 \\sim C18-F28A
 with sigma of 0.04
 C18-F29 \\sim C18-F29A
 with sigma of 0.04
 C18-F30 \\sim C18-F30A
 with sigma of 0.04
 F20-F21 \\sim F20A-F21A
 with sigma of 0.04
 F20-F22 \\sim F20A-F22A
 with sigma of 0.04
 F21-F22 \\sim F21A-F22A
 with sigma of 0.04
 F24-F25 \\sim F24A-F25A
 with sigma of 0.04
 F24-F26 \\sim F24A-F26A
 with sigma of 0.04
 F25-F26 \\sim F25A-F26A
 with sigma of 0.04
 F28-F29 \\sim F28A-F29A
 with sigma of 0.04
 F28-F30 \\sim F28A-F30A
 with sigma of 0.04
 F29-F30 \\sim F29A-F30A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C32 \\sim C33 \\sim F34 \\sim F35 \\sim F36 \\sim C37 \\sim F38 \\sim F39 \\sim
F40 \\sim C41 \\sim F42 \\sim F43 \\sim F44 \\sim C33A \\sim F34A \\sim F35A
\\sim F36A \\sim C37A \\sim F38A \\sim F39A \\sim F40A \\sim C41A \\sim F42A
\\sim F43A \\sim F44A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
Al2 \\sim O3 \\sim C4 \\sim C5 \\sim F6 \\sim F7 \\sim F8 \\sim C9 \\sim F10
\\sim F11 \\sim F12 \\sim C13 \\sim F14 \\sim F15 \\sim F16 \\sim O17 \\sim C18
\\sim C19 \\sim F20 \\sim F21 \\sim F22 \\sim C23 \\sim F24 \\sim F25 \\sim F26
\\sim C27 \\sim F28 \\sim F29 \\sim F30 \\sim O31 \\sim C32 \\sim C33 \\sim F34
\\sim F35 \\sim F36 \\sim C37 \\sim F38 \\sim F39 \\sim F40 \\sim C41 \\sim F42
\\sim F43 \\sim F44 \\sim O45 \\sim C46 \\sim C47 \\sim F48 \\sim F49 \\sim F50
\\sim C51 \\sim F52 \\sim F53 \\sim F54 \\sim C55 \\sim F56 \\sim F57 \\sim
F58: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
P002 \\sim P003 \\sim P005 \\sim P004 \\sim P006: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1.7A
Ta \\sim Ta01: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
P0A \\sim P003: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
P1A \\sim P005: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
P4A \\sim P002: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
P2A \\sim P3A: within 2.5A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2.5A
P004 \\sim P2A: within 2.5A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2.5A
P3A \\sim P006: within 2.5A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2.5A
C4 \\sim C5 \\sim F6 \\sim F7 \\sim F8 \\sim C9 \\sim F10 \\sim F11 \\sim F12
\\sim C13 \\sim F14 \\sim F15 \\sim F16 \\sim C4A \\sim C5A \\sim F6A \\sim F7A
\\sim F8A \\sim C9A \\sim F10A \\sim F11A \\sim F12A \\sim C13A \\sim F14A
\\sim F15A \\sim F16A \\sim C4B \\sim C2 \\sim F1 \\sim F2 \\sim F3 \\sim C3
\\sim F4 \\sim F5 \\sim F9 \\sim C6 \\sim F13 \\sim F17 \\sim F18: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C46 \\sim C47 \\sim F48 \\sim F49 \\sim F50 \\sim C51 \\sim F52 \\sim F53 \\sim
F54 \\sim C55 \\sim F56 \\sim F57 \\sim F58 \\sim C46A \\sim F48A \\sim F49A
\\sim F50A \\sim C51A \\sim F52A \\sim F53A \\sim F54A \\sim C55A \\sim F56A
\\sim F57A \\sim F58A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C18 \\sim C19 \\sim F20 \\sim F21 \\sim F22 \\sim C23 \\sim F24 \\sim F25 \\sim
F26 \\sim C27 \\sim F28 \\sim F29 \\sim F30 \\sim C19A \\sim F20A \\sim F21A
\\sim F22A \\sim C23A \\sim F24A \\sim F25A \\sim F26A \\sim C27A \\sim F28A
\\sim F29A \\sim F30A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F35A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 Al2, O3, C4, C5, F6, F7, F8, C9, F10, F11, F12, C13, F14, F15, F16, O17, C18,
 C19, F20, F21, F22, C23, F24, F25, F26, C27, F28, F29, F30, O31, C32, C33, F34,
  F35, F36, C37, F38, F39, F40, C41, F42, F43, F44, O45, C46, C47, F48, F49,
 F50, C51, F52, F53, F54, C55, F56, F57, F58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Ta)=Sof(P2A)=Sof(P4A)=Sof(P0A)=Sof(P1A)=Sof(P3A)=1-FVAR(1)
 Sof(Ta01)=Sof(P002)=Sof(P003)=Sof(P004)=Sof(P005)=Sof(P006)=FVAR(1)
 Fixed Sof: O3(0.62) C4(0.38) C5(0.38) F6(0.38) F7(0.38) F8(0.38) C9(0.38)
 F10(0.38) F11(0.38) F12(0.38) C13(0.38) F14(0.38) F15(0.38) F16(0.38) C19(0.7)
 F20(0.7) F21(0.7) F22(0.7) C23(0.7) F24(0.7) F25(0.7) F26(0.7) C27(0.7)
 F28(0.7) F29(0.7) F30(0.7) O31(0.75) C33(0.75) F34(0.75) F35(0.75) F36(0.75)
 C37(0.75) F38(0.75) F39(0.75) F40(0.75) C41(0.75) F42(0.75) F43(0.75)
 F44(0.75) C46(0.29) F48(0.29) F49(0.29) F50(0.29) C51(0.29) F52(0.29)
 F53(0.29) F54(0.29) C55(0.29) F56(0.29) F57(0.29) F58(0.29) C46A(0.71)
 F48A(0.71) F49A(0.71) F50A(0.71) C51A(0.71) F52A(0.71) F53A(0.71) F54A(0.71)
 C55A(0.71) F56A(0.71) F57A(0.71) F58A(0.71) C4A(0.34) C5A(0.34) F6A(0.34)
 F7A(0.34) F8A(0.34) C9A(0.34) F10A(0.34) F11A(0.34) F12A(0.34) C13A(0.34)
 F14A(0.34) F15A(0.34) F16A(0.34) C33A(0.25) F34A(0.25) F35A(0.25) F36A(0.25)
 C37A(0.25) F38A(0.25) F39A(0.25) F40A(0.25) C41A(0.25) F42A(0.25) F43A(0.25)
 F44A(0.25) O1(0.38) O2(0.25) C19A(0.3) F20A(0.3) F21A(0.3) F22A(0.3) C23A(0.3)
 F24A(0.3) F25A(0.3) F26A(0.3) C27A(0.3) F28A(0.3) F29A(0.3) F30A(0.3)
 C4B(0.28) C2(0.28) F1(0.28) F2(0.28) F3(0.28) C3(0.28) F4(0.28) F5(0.28)
 F9(0.28) C6(0.28) F13(0.28) F17(0.28) F18(0.28)
 Fixed X: Ta(-0.818079) P2A(-0.841189) P4A(-0.710071) P0A(-0.654) P1A(-
 0.646719) P3A(-0.75922) O1(-0.263331) C4B(-0.26274) F1(-0.3195)
 Fixed Y: Ta(0.347589) P2A(0.445499) P4A(0.435679) P0A(0.373449) P1A(0.4733)
 P3A(0.52217) O1(0.26368) C4B(0.33795) F1(0.24894)
 Fixed Z: Ta(-0.489639) P2A(-0.3552) P4A(-0.253) P0A(-0.344739) P1A(-0.428619)
 P3A(-0.438709) O1(-0.09492) C4B(-0.026431) F1(0.06155)
5.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00Z(H00Z), C011(H011), C014(H014), C01H(H01J),
 C01J(H01N), C01R(H01R), C01W(H01W), C01Z(H01Z), C020(H020), C029(H029)
5.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C01A(H01A,H01B,H01C), C01B(H01D,H01E,H01F), C01F(H01G,
 H01H,H01I), C01I(H01K,H01L,H01M), C01S(H01O,H01P,H01Q), C01T(H01S,H01T,H01U),
 C01Y(H01V,H01X,H01Y), C022(H02A,H02B,H02C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ta01 Ta -0.77881(2) 0.31704(2) -0.51623(2) 0.02041(7) Uani 0.9699(9) 1 d . U P
A 1
P002 P -0.68010(7) 0.42534(6) -0.28485(6) 0.02400(18) Uani 0.9699(9) 1 d . U P
A 1
P003 P -0.61939(7) 0.34791(7) -0.35582(6) 0.02578(18) Uani 0.9699(9) 1 d . U P
A 1
P004 P -0.79440(8) 0.44440(7) -0.39670(6) 0.02962(19) Uani 0.9699(9) 1 d . U P
A 1
P005 P -0.58717(7) 0.43933(7) -0.44796(6) 0.0318(2) Uani 0.9699(9) 1 d . U P A
1
P006 P -0.69796(8) 0.50310(6) -0.47072(6) 0.0331(2) Uani 0.9699(9) 1 d . U P A
1
O008 O -0.8911(2) 0.1873(2) -0.39901(18) 0.0401(7) Uani 1 1 d . . . . .
O00A O -0.6558(3) 0.1815(2) -0.5295(2) 0.0463(7) Uani 1 1 d . . . . .
C00K C -0.8703(3) 0.3570(2) -0.6503(2) 0.0252(7) Uani 1 1 d . . . . .
H00K H -0.860346 0.420800 -0.647222 0.030 Uiso 1 1 calc R U . A 1
C00M C -0.9484(3) 0.2886(3) -0.6280(2) 0.0271(7) Uani 1 1 d . . . . .
C00N C -0.7115(3) 0.2743(3) -0.1962(2) 0.0321(8) Uani 1 1 d . . . . .
H00N H -0.662029 0.263581 -0.214248 0.039 Uiso 1 1 calc R U . . .
C00O C -0.8519(3) 0.2320(2) -0.4407(2) 0.0290(7) Uani 1 1 d . . . . .
C00Q C -0.7389(3) 0.3492(3) -0.2187(2) 0.0293(7) Uani 1 1 d . . . . .
C00R C -1.0017(3) 0.0915(3) -0.6514(2) 0.0346(8) Uani 1 1 d . . . . .
C00S C -0.8103(3) 0.3153(2) -0.6775(2) 0.0252(7) Uani 1 1 d . . . . .
C00V C -1.0626(3) 0.2894(4) -0.5330(3) 0.0442(10) Uani 1 1 d . . . . .
H00A H -1.128119 0.290695 -0.540198 0.066 Uiso 1 1 calc R U . . .
H00B H -1.010421 0.336602 -0.479015 0.066 Uiso 1 1 calc R U . . .
H00C H -1.064802 0.227049 -0.526505 0.066 Uiso 1 1 calc R U . . .
C00W C -0.9348(3) 0.1990(2) -0.6407(2) 0.0259(7) Uani 1 1 d . . . . .
C00Z C -0.5837(3) 0.6240(3) -0.2194(3) 0.0385(9) Uani 1 1 d . . . . .
H00Z H -0.634263 0.627544 -0.270052 0.046 Uiso 1 1 calc R U . . .
C011 C -0.8504(3) 0.2191(2) -0.6695(2) 0.0258(7) Uani 1 1 d . . . . .
H011 H -0.824443 0.174431 -0.681651 0.031 Uiso 1 1 calc R U . A 1
C012 C -1.0375(3) 0.3117(3) -0.6183(3) 0.0365(8) Uani 1 1 d . . . . .
C014 C -0.7579(3) 0.2155(3) -0.1469(3) 0.0402(9) Uani 1 1 d . . . . .
H014 H -0.740022 0.164817 -0.132598 0.048 Uiso 1 1 calc R U . . .
C016 C -0.6978(3) 0.2283(3) -0.5244(2) 0.0327(8) Uani 1 1 d . . . . .
C019 C -0.5846(3) 0.5359(3) -0.2053(2) 0.0305(7) Uani 1 1 d . . . . .
C01A C -0.6513(3) 0.3196(3) -0.7047(3) 0.0384(9) Uani 1 1 d . . . . .
H01A H -0.680811 0.250806 -0.719660 0.058 Uiso 1 1 calc R U . . .
H01B H -0.608907 0.342833 -0.640291 0.058 Uiso 1 1 calc R U . . .
H01C H -0.610206 0.342515 -0.740596 0.058 Uiso 1 1 calc R U . . .
C01B C -1.0603(3) 0.0524(3) -0.7558(3) 0.0437(10) Uani 1 1 d . . . . .
H01D H -1.104469 0.084587 -0.778311 0.065 Uiso 1 1 calc R U . . .
H01E H -1.100868 -0.015126 -0.768290 0.065 Uiso 1 1 calc R U . . .
H01F H -1.012065 0.063157 -0.786083 0.065 Uiso 1 1 calc R U . . .
C01F C -0.6901(3) 0.4655(3) -0.7020(3) 0.0374(9) Uani 1 1 d . . . . .
H01G H -0.651544 0.488255 -0.636780 0.056 Uiso 1 1 calc R U . . .
H01H H -0.743892 0.488304 -0.719191 0.056 Uiso 1 1 calc R U . . .
H01I H -0.645308 0.488749 -0.734597 0.056 Uiso 1 1 calc R U . . .
C01H C -0.8117(3) 0.3658(3) -0.1904(3) 0.0408(9) Uani 1 1 d . . . . .
H01J H -0.830334 0.416029 -0.205033 0.049 Uiso 1 1 calc R U . . .
C01I C -0.9329(3) 0.0378(3) -0.6168(3) 0.0415(9) Uani 1 1 d . . . . .
H01K H -0.886551 0.046180 -0.648855 0.062 Uiso 1 1 calc R U . . .
H01L H -0.974994 -0.029171 -0.628105 0.062 Uiso 1 1 calc R U . . .
H01M H -0.894177 0.062857 -0.551785 0.062 Uiso 1 1 calc R U . . .
C01J C -0.5088(3) 0.5310(3) -0.1291(3) 0.0391(9) Uani 1 1 d . . . . .
H01N H -0.510048 0.471685 -0.119360 0.047 Uiso 1 1 calc R U . . .
C01M C -0.7374(3) 0.3558(3) -0.7265(2) 0.0306(7) Uani 1 1 d . . . . .
C01R C -0.4317(4) 0.6141(3) -0.0679(3) 0.0437(10) Uani 1 1 d . . . . .
H01R H -0.380288 0.611006 -0.017690 0.052 Uiso 1 1 calc R U . . .
C01S C -1.0805(3) 0.0684(3) -0.6051(3) 0.0431(10) Uani 1 1 d . . . . .
H01O H -1.045698 0.093616 -0.539741 0.065 Uiso 1 1 calc R U . . .
H01P H -1.117038 0.000167 -0.617549 0.065 Uiso 1 1 calc R U . . .
H01Q H -1.128180 0.096827 -0.629111 0.065 Uiso 1 1 calc R U . . .
C01T C -1.1327(3) 0.2556(4) -0.7072(3) 0.0456(10) Uani 1 1 d . . . . .
H01S H -1.115900 0.270229 -0.759857 0.068 Uiso 1 1 calc R U . . .
H01T H -1.187745 0.273657 -0.706636 0.068 Uiso 1 1 calc R U . . .
H01U H -1.153628 0.188130 -0.710464 0.068 Uiso 1 1 calc R U . . .
C01W C -0.5067(4) 0.7071(3) -0.1572(3) 0.0459(10) Uani 1 1 d . . . . .
H01W H -0.505654 0.766509 -0.166419 0.055 Uiso 1 1 calc R U . . .
C01Y C -1.0133(4) 0.4187(3) -0.6140(3) 0.0458(10) Uani 1 1 d . . . . .
H01V H -1.067446 0.433008 -0.604702 0.069 Uiso 1 1 calc R U . . .
H01X H -1.007809 0.433256 -0.670806 0.069 Uiso 1 1 calc R U . . .
H01Y H -0.949430 0.456670 -0.563721 0.069 Uiso 1 1 calc R U . . .
C01Z C -0.4319(4) 0.7020(3) -0.0821(3) 0.0470(10) Uani 1 1 d . . . . .
H01Z H -0.381078 0.758086 -0.040512 0.056 Uiso 1 1 calc R U . . .
C020 C -0.8298(3) 0.2314(3) -0.1193(3) 0.0482(11) Uani 1 1 d . . . . .
H020 H -0.860897 0.191611 -0.086450 0.058 Uiso 1 1 calc R U . . .
C022 C -0.8044(3) 0.3201(3) -0.8305(3) 0.0379(9) Uani 1 1 d . . . . .
H02A H -0.762358 0.343180 -0.865511 0.057 Uiso 1 1 calc R U . . .
H02B H -0.857667 0.343663 -0.844228 0.057 Uiso 1 1 calc R U . . .
H02C H -0.834850 0.251323 -0.846325 0.057 Uiso 1 1 calc R U . . .
C029 C -0.8561(4) 0.3072(4) -0.1404(3) 0.0555(12) Uani 1 1 d . . . . .
H029 H -0.904156 0.318649 -0.120571 0.067 Uiso 1 1 calc R U . . .
Ta Ta -0.818079 0.347589 -0.489639 0.040(2) Uani 0.0301(9) 1 d . U P A 2
P2A P -0.841189 0.445499 -0.355200 0.041(5) Uani 0.0301(9) 1 d . U P A 2
P4A P -0.710071 0.435679 -0.253000 0.044(6) Uani 0.0301(9) 1 d . U P A 2
P0A P -0.654000 0.373449 -0.344739 0.035(5) Uani 0.0301(9) 1 d . U P A 2
P1A P -0.646719 0.473300 -0.428619 0.033(5) Uani 0.0301(9) 1 d . U P A 2
P3A P -0.759220 0.522170 -0.438709 0.041(5) Uani 0.0301(9) 1 d . U P A 2
Al2 Al -0.30878(8) 0.16712(8) -0.17335(7) 0.0287(2) Uani 1 1 d D U . . .
O3 O -0.3170(4) 0.2474(4) -0.0961(4) 0.0447(12) Uani 0.62 1 d D U P B 2
C4 C -0.2774(8) 0.3360(8) -0.0466(7) 0.038(2) Uani 0.38 1 d D U P B 1
C5 C -0.3428(11) 0.3332(8) 0.0137(9) 0.064(3) Uani 0.38 1 d D U P B 1
F6 F -0.4295(12) 0.3408(14) -0.0343(11) 0.079(4) Uani 0.38 1 d D U P B 1
F7 F -0.2971(12) 0.4083(8) 0.0853(9) 0.079(4) Uani 0.38 1 d D U P B 1
F8 F -0.3600(9) 0.2549(7) 0.0490(8) 0.059(3) Uani 0.38 1 d D U P B 1
C9 C -0.1640(10) 0.3657(9) 0.0177(8) 0.062(3) Uani 0.38 1 d D U P B 1
F10 F -0.1121(16) 0.3412(15) -0.0282(14) 0.058(3) Uani 0.38 1 d D U P B 1
F11 F -0.1163(15) 0.4601(9) 0.0532(10) 0.078(4) Uani 0.38 1 d D U P B 1
F12 F -0.1619(16) 0.3222(17) 0.0883(14) 0.090(5) Uani 0.38 1 d D U P B 1
C13 C -0.2873(10) 0.4064(9) -0.1081(9) 0.058(3) Uani 0.38 1 d D U P B 1
F14 F -0.2089(10) 0.4308(13) -0.1376(10) 0.055(3) Uani 0.38 1 d D U P B 1
F15 F -0.3782(13) 0.3665(11) -0.1794(11) 0.064(4) Uani 0.38 1 d D U P B 1
F16 F -0.2865(15) 0.4850(11) -0.0646(11) 0.069(4) Uani 0.38 1 d D U P B 1
O17 O -0.2865(3) 0.2143(3) -0.2622(2) 0.0585(9) Uani 1 1 d D U . . .
C18 C -0.2469(4) 0.2228(3) -0.3280(3) 0.0502(10) Uani 1 1 d D U . . .
C19 C -0.1439(5) 0.3173(5) -0.2897(4) 0.0543(15) Uani 0.7 1 d D U P C 1
F20 F -0.0840(5) 0.3194(5) -0.3381(5) 0.0767(18) Uani 0.7 1 d D U P C 1
F21 F -0.1568(5) 0.3982(4) -0.2867(5) 0.0756(17) Uani 0.7 1 d D U P C 1
F22 F -0.0901(11) 0.3185(9) -0.2038(6) 0.074(2) Uani 0.7 1 d D U P C 1
C23 C -0.3192(6) 0.2421(5) -0.4117(4) 0.0566(16) Uani 0.7 1 d D U P C 1
F24 F -0.4006(5) 0.1621(4) -0.4593(5) 0.0782(17) Uani 0.7 1 d D U P C 1
F25 F -0.2697(7) 0.2791(6) -0.4681(5) 0.0677(18) Uani 0.7 1 d D U P C 1
F26 F -0.3557(5) 0.3029(5) -0.3881(5) 0.0606(15) Uani 0.7 1 d D U P C 1
C27 C -0.2242(6) 0.1380(5) -0.3549(5) 0.0678(18) Uani 0.7 1 d D U P C 1
F28 F -0.2127(8) 0.1299(6) -0.4346(5) 0.085(2) Uani 0.7 1 d D U P C 1
F29 F -0.1378(7) 0.1415(6) -0.2900(6) 0.085(3) Uani 0.7 1 d D U P C 1
F30 F -0.3018(7) 0.0606(4) -0.3568(5) 0.0777(19) Uani 0.7 1 d D U P C 1
O31 O -0.4312(3) 0.0728(3) -0.2156(4) 0.0546(11) Uani 0.75 1 d D U P B 1
C32 C -0.5328(3) 0.0443(4) -0.2446(4) 0.0645(13) Uani 1 1 d D U . . .
C33 C -0.5698(5) 0.0953(6) -0.3237(6) 0.081(2) Uani 0.75 1 d D U P B 1
F34 F -0.5597(5) 0.0632(6) -0.4000(5) 0.111(3) Uani 0.75 1 d D U P B 1
F35 F -0.5129(9) 0.1903(7) -0.2896(9) 0.150(5) Uani 0.75 1 d D U P B 1
F36 F -0.6663(5) 0.0837(8) -0.3459(8) 0.095(3) Uani 0.75 1 d D U P B 1
C37 C -0.5783(6) -0.0648(5) -0.2917(5) 0.0680(18) Uani 0.75 1 d D U P B 1
F38 F -0.5279(4) -0.0908(4) -0.3364(4) 0.0870(15) Uani 0.75 1 d D U P B 1
F39 F -0.5759(5) -0.1154(4) -0.2271(4) 0.0815(14) Uani 0.75 1 d D U P B 1
F40 F -0.6767(4) -0.0971(5) -0.3512(5) 0.0732(15) Uani 0.75 1 d D U P B 1
C41 C -0.5772(5) 0.0589(5) -0.1710(5) 0.0694(18) Uani 0.75 1 d D U P B 1
F42 F -0.6780(5) 0.0046(7) -0.1998(8) 0.077(2) Uani 0.75 1 d D U P B 1
F43 F -0.5691(7) 0.1467(6) -0.1444(6) 0.124(3) Uani 0.75 1 d D U P B 1
F44 F -0.5298(7) 0.0337(8) -0.0965(5) 0.090(3) Uani 0.75 1 d D U P B 1
O45 O -0.2279(2) 0.1126(2) -0.1324(2) 0.0465(7) Uani 1 1 d D U . . .
C46 C -0.0892(9) 0.1299(11) -0.0046(10) 0.052(4) Uani 0.29 1 d D U P D 1
C47 C -0.1951(3) 0.0585(3) -0.0795(3) 0.0399(9) Uani 1 1 d D U . . .
F48 F -0.110(2) 0.1671(19) 0.0626(15) 0.095(6) Uani 0.29 1 d D U P D 1
F49 F -0.0447(12) 0.2033(10) -0.0388(12) 0.078(5) Uani 0.29 1 d D U P D 1
F50 F -0.0223(15) 0.0907(16) 0.0238(15) 0.108(7) Uani 0.29 1 d D U P D 1
C51 C -0.2694(12) -0.0046(10) -0.0422(10) 0.080(5) Uani 0.29 1 d D U P D 1
F52 F -0.3236(17) -0.0854(11) -0.1106(13) 0.144(8) Uani 0.29 1 d D U P D 1
F53 F -0.3215(13) 0.0461(13) -0.0248(12) 0.087(4) Uani 0.29 1 d D U P D 1
F54 F -0.2378(17) -0.0171(18) 0.0424(12) 0.055(4) Uani 0.29 1 d D U P D 1
C55 C -0.1648(11) -0.0027(10) -0.1427(9) 0.069(4) Uani 0.29 1 d D U P D 1
F56 F -0.1519(17) -0.0747(12) -0.1054(15) 0.110(6) Uani 0.29 1 d D U P D 1
F57 F -0.2327(10) -0.0422(10) -0.2285(8) 0.074(4) Uani 0.29 1 d D U P D 1
F58 F -0.0765(11) 0.0483(13) -0.1525(13) 0.097(5) Uani 0.29 1 d D U P D 1
C46A C -0.0864(6) 0.1137(7) -0.0090(6) 0.057(2) Uani 0.71 1 d D U P D 2
F48A F -0.0858(5) 0.1718(5) 0.0619(5) 0.0526(16) Uani 0.71 1 d D U P D 2
F49A F -0.0277(5) 0.1685(6) -0.0443(5) 0.090(3) Uani 0.71 1 d D U P D 2
F50A F -0.0453(5) 0.0571(6) 0.0314(5) 0.068(2) Uani 0.71 1 d D U P D 2
C51A C -0.2685(5) 0.0215(4) -0.0221(5) 0.0416(14) Uani 0.71 1 d D U P D 2
F52A F -0.3614(3) -0.0502(3) -0.0804(3) 0.0658(13) Uani 0.71 1 d D U P D 2
F53A F -0.2915(4) 0.0882(3) 0.0109(4) 0.0507(11) Uani 0.71 1 d D U P D 2
F54A F -0.2280(7) -0.0198(7) 0.0396(5) 0.067(3) Uani 0.71 1 d D U P D 2
C55A C -0.2103(7) -0.0342(5) -0.1403(5) 0.068(2) Uani 0.71 1 d D U P D 2
F56A F -0.2038(7) -0.1031(5) -0.0978(5) 0.088(2) Uani 0.71 1 d D U P D 2
F57A F -0.2909(6) -0.0656(5) -0.2154(4) 0.101(2) Uani 0.71 1 d D U P D 2
F58A F -0.1281(6) -0.0088(6) -0.1688(4) 0.093(2) Uani 0.71 1 d D U P D 2
C4A C -0.2291(10) 0.3512(10) -0.0286(9) 0.047(3) Uani 0.34 1 d D U P B 2
C5A C -0.2937(11) 0.3262(11) 0.0333(10) 0.066(4) Uani 0.34 1 d D U P B 2
F6A F -0.3923(9) 0.3093(13) -0.0210(11) 0.109(5) Uani 0.34 1 d D U P B 2
F7A F -0.262(2) 0.3991(17) 0.1039(15) 0.085(7) Uani 0.34 1 d D U P B 2
F8A F -0.2927(16) 0.2497(13) 0.0628(14) 0.142(7) Uani 0.34 1 d D U P B 2
C9A C -0.1152(11) 0.4021(11) 0.0430(9) 0.073(4) Uani 0.34 1 d D U P B 2
F10A F -0.0535(10) 0.4071(9) -0.0023(9) 0.097(4) Uani 0.34 1 d D U P B 2
F11A F -0.0935(15) 0.4920(10) 0.0810(11) 0.084(4) Uani 0.34 1 d D U P B 2
F12A F -0.0977(11) 0.3546(10) 0.1096(9) 0.082(4) Uani 0.34 1 d D U P B 2
C13A C -0.2513(12) 0.4228(11) -0.0839(10) 0.068(4) Uani 0.34 1 d D U P B 2
F14A F -0.1688(16) 0.4691(12) -0.1060(14) 0.087(6) Uani 0.34 1 d D U P B 2
F15A F -0.3385(13) 0.3762(16) -0.1577(14) 0.086(5) Uani 0.34 1 d D U P B 2
F16A F -0.2606(17) 0.4922(14) -0.0350(12) 0.069(5) Uani 0.34 1 d D U P B 2
C33A C -0.5697(15) 0.1250(13) -0.2718(14) 0.107(7) Uani 0.25 1 d D U P B 2
F34A F -0.5182(15) 0.1716(17) -0.3223(16) 0.068(5) Uani 0.25 1 d D U P B 2
F35A F -0.5612(17) 0.1605(17) -0.1853(15) 0.089(6) Uani 0.25 1 d D U P B 2
F36A F -0.6703(15) 0.080(3) -0.321(2) 0.116(10) Uani 0.25 1 d D U P B 2
C37A C -0.5576(14) -0.0336(14) -0.3259(13) 0.106(7) Uani 0.25 1 d D U P B 2
F38A F -0.559(2) 0.007(2) -0.3975(16) 0.174(12) Uani 0.25 1 d D U P B 2
F39A F -0.4672(10) -0.0372(11) -0.2956(13) 0.104(6) Uani 0.25 1 d D U P B 2
F40A F -0.6386(18) -0.1063(17) -0.330(2) 0.124(9) Uani 0.25 1 d D U P B 2
C41A C -0.5704(17) 0.0041(16) -0.1687(14) 0.106(7) Uani 0.25 1 d D U P B 2
F42A F -0.6717(16) -0.020(3) -0.192(3) 0.114(12) Uani 0.25 1 d D U P B 2
F43A F -0.526(3) 0.062(2) -0.0840(18) 0.113(11) Uani 0.25 1 d D U P B 2
F44A F -0.555(2) -0.0768(13) -0.1616(17) 0.163(11) Uani 0.25 1 d D U P B 2
O1 O -0.263331 0.263680 -0.094920 0.081(4) Uani 0.38 1 d . U P B 1
O2 O -0.4247(7) 0.1207(8) -0.1734(7) 0.026(2) Uani 0.25 1 d . U P B 2
C19A C -0.1322(10) 0.2384(13) -0.2887(10) 0.062(3) Uani 0.3 1 d D U P C 2
F20A F -0.0853(11) 0.2632(13) -0.3477(10) 0.088(5) Uani 0.3 1 d D U P C 2
F21A F -0.080(3) 0.311(2) -0.2139(15) 0.093(9) Uani 0.3 1 d D U P C 2
F22A F -0.1120(18) 0.1641(15) -0.2626(16) 0.104(8) Uani 0.3 1 d D U P C 2
C23A C -0.2692(15) 0.2927(12) -0.3852(12) 0.088(6) Uani 0.3 1 d D U P C 2
F24A F -0.3660(16) 0.277(2) -0.394(2) 0.137(10) Uani 0.3 1 d D U P C 2
F25A F -0.271(2) 0.264(2) -0.4689(13) 0.160(12) Uani 0.3 1 d D U P C 2
F26A F -0.1974(14) 0.3766(10) -0.3333(12) 0.092(5) Uani 0.3 1 d D U P C 2
C27A C -0.2955(13) 0.1243(11) -0.4003(11) 0.083(5) Uani 0.3 1 d D U P C 2
F28A F -0.2442(18) 0.130(2) -0.4579(15) 0.133(10) Uani 0.3 1 d D U P C 2
F29A F -0.310(2) 0.0393(12) -0.3819(16) 0.137(9) Uani 0.3 1 d D U P C 2
F30A F -0.3925(10) 0.1069(15) -0.4551(10) 0.106(6) Uani 0.3 1 d D U P C 2
C4B C -0.262740 0.337950 -0.026431 0.058(4) Uani 0.28 1 d D U P E 3
C2 C -0.2475(16) 0.3255(13) 0.0647(11) 0.075(5) Uani 0.28 1 d D U P E 3
F1 F -0.319500 0.248940 0.061550 0.086(6) Uani 0.28 1 d D U P E 3
F2 F -0.238(3) 0.400(2) 0.120(2) 0.099(8) Uani 0.28 1 d D U P E 3
F3 F -0.165(2) 0.304(2) 0.0873(19) 0.094(7) Uani 0.28 1 d D U P E 3
C3 C -0.1655(13) 0.4058(11) -0.0408(11) 0.058(3) Uani 0.28 1 d D U P E 3
F4 F -0.175(2) 0.435(2) -0.1187(17) 0.080(7) Uani 0.28 1 d D U P E 3
F5 F -0.116(2) 0.4831(14) 0.0278(13) 0.088(6) Uani 0.28 1 d D U P E 3
F9 F -0.108(3) 0.356(2) -0.044(2) 0.075(7) Uani 0.28 1 d D U P E 3
C6 C -0.3435(17) 0.3878(13) -0.0717(12) 0.052(3) Uani 0.28 1 d . U P E 3
F13 F -0.3770(19) 0.386(2) -0.1531(16) 0.078(5) Uani 0.28 1 d . U P E 3
F17 F -0.433(2) 0.339(2) -0.0653(16) 0.095(8) Uani 0.28 1 d . U P E 3
F18 F -0.3120(16) 0.4745(14) -0.0231(17) 0.090(6) Uani 0.28 1 d . U P E 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ta01 P003 2.7300(9) . ?
Ta01 P004 2.7021(9) . ?
Ta01 P005 2.6069(9) . ?
Ta01 P006 2.5972(9) . ?
Ta01 C00K 2.384(3) . ?
Ta01 C00M 2.446(3) . ?
Ta01 C00O 2.098(4) . ?
Ta01 C00S 2.420(3) . ?
Ta01 C00W 2.457(3) . ?
Ta01 C011 2.400(3) . ?
Ta01 C016 2.136(4) . ?
P002 P003 2.1516(13) . ?
P002 P004 2.1558(13) . ?
P002 C00Q 1.815(4) . ?
P002 C019 1.803(4) . ?
P003 P005 2.1502(13) . ?
P004 P006 2.1405(14) . ?
P005 P006 2.1605(15) . ?
O008 C00O 1.133(4) . ?
O00A C016 1.121(5) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.432(5) . ?
C00K C00S 1.412(5) . ?
C00K Ta 2.427(3) . ?
C00M C00W 1.462(5) . ?
C00M C012 1.542(5) . ?
C00M Ta 2.249(3) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.387(5) . ?
C00N C014 1.386(5) . ?
C00O Ta 1.961(4) . ?
C00Q C01H 1.390(5) . ?
C00Q P4A 1.452(4) . ?
C00R C00W 1.556(5) . ?
C00R C01B 1.535(5) . ?
C00R C01I 1.537(6) . ?
C00R C01S 1.529(5) . ?
C00S C011 1.418(5) . ?
C00S C01M 1.519(5) . ?
C00V H00A 0.9600 . ?
C00V H00B 0.9600 . ?
C00V H00C 0.9600 . ?
C00V C012 1.536(5) . ?
C00W C011 1.418(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C019 1.383(5) . ?
C00Z C01W 1.388(6) . ?
C011 H011 0.9300 . ?
C012 C01T 1.542(6) . ?
C012 C01Y 1.540(6) . ?
C014 H014 0.9300 . ?
C014 C020 1.367(7) . ?
C019 C01J 1.395(6) . ?
C019 P4A 1.821(4) . ?
C01A H01A 0.9600 . ?
C01A H01B 0.9600 . ?
C01A H01C 0.9600 . ?
C01A C01M 1.532(6) . ?
C01B H01D 0.9600 . ?
C01B H01E 0.9600 . ?
C01B H01F 0.9600 . ?
C01F H01G 0.9600 . ?
C01F H01H 0.9600 . ?
C01F H01I 0.9600 . ?
C01F C01M 1.531(5) . ?
C01H H01J 0.9300 . ?
C01H C029 1.379(7) . ?
C01I H01K 0.9600 . ?
C01I H01L 0.9600 . ?
C01I H01M 0.9600 . ?
C01J H01N 0.9300 . ?
C01J C01R 1.384(6) . ?
C01M C022 1.543(5) . ?
C01R H01R 0.9300 . ?
C01R C01Z 1.386(6) . ?
C01S H01O 0.9600 . ?
C01S H01P 0.9600 . ?
C01S H01Q 0.9600 . ?
C01T H01S 0.9600 . ?
C01T H01T 0.9600 . ?
C01T H01U 0.9600 . ?
C01W H01W 0.9300 . ?
C01W C01Z 1.377(7) . ?
C01Y H01V 0.9600 . ?
C01Y H01X 0.9600 . ?
C01Y H01Y 0.9600 . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C020 C029 1.387(7) . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
C029 H029 0.9300 . ?
Ta P2A 2.65765(6) . ?
Ta P0A 2.64343(9) . ?
Ta P1A 2.41625(10) . ?
Ta P3A 2.46303(8) . ?
P2A P4A 2.17173(6) . ?
P2A P3A 2.21099(5) . ?
P4A P0A 2.18191(4) . ?
P0A P1A 2.10455(5) . ?
P1A P3A 2.04138(5) . ?
Al2 O3 1.710(4) . ?
Al2 O17 1.700(3) . ?
Al2 O31 1.754(4) . ?
Al2 O45 1.703(3) . ?
Al2 O1 1.6098(11) . ?
Al2 O2 1.629(9) . ?
O3 C4A 1.648(14) . ?
C4 C5 1.556(10) . ?
C4 C9 1.549(10) . ?
C4 C13 1.526(10) . ?
C4 O1 1.399(10) . ?
C5 F6 1.331(11) . ?
C5 F7 1.333(10) . ?
C5 F8 1.345(10) . ?
C9 F10 1.332(10) . ?
C9 F11 1.335(10) . ?
C9 F12 1.342(11) . ?
C13 F14 1.341(11) . ?
C13 F15 1.343(11) . ?
C13 F16 1.324(10) . ?
O17 C18 1.338(5) . ?
C18 C19 1.588(7) . ?
C18 C23 1.544(7) . ?
C18 C27 1.510(7) . ?
C18 C19A 1.551(12) . ?
C18 C23A 1.518(13) . ?
C18 C27A 1.575(13) . ?
C19 F20 1.340(7) . ?
C19 F21 1.319(7) . ?
C19 F22 1.330(9) . ?
C23 F24 1.322(8) . ?
C23 F25 1.366(7) . ?
C23 F26 1.314(8) . ?
C27 F28 1.316(7) . ?
C27 F29 1.350(9) . ?
C27 F30 1.326(8) . ?
O31 C32 1.332(6) . ?
C32 C33 1.583(7) . ?
C32 C37 1.568(8) . ?
C32 C41 1.538(8) . ?
C32 C33A 1.563(14) . ?
C32 C37A 1.516(14) . ?
C32 C41A 1.559(14) . ?
C32 O2 1.588(11) . ?
C33 F34 1.324(9) . ?
C33 F35 1.351(9) . ?
C33 F36 1.317(8) . ?
C37 F38 1.308(7) . ?
C37 F39 1.330(7) . ?
C37 F40 1.350(8) . ?
C41 F42 1.338(8) . ?
C41 F43 1.322(8) . ?
C41 F44 1.332(9) . ?
O45 C47 1.332(5) . ?
C46 C47 1.568(10) . ?
C46 F48 1.329(11) . ?
C46 F49 1.344(11) . ?
C46 F50 1.325(11) . ?
C47 C51 1.508(10) . ?
C47 C55 1.575(10) . ?
C47 C46A 1.520(8) . ?
C47 C51A 1.618(7) . ?
C47 C55A 1.537(7) . ?
C51 F52 1.357(11) . ?
C51 F53 1.344(11) . ?
C51 F54 1.318(11) . ?
C55 F56 1.339(11) . ?
C55 F57 1.329(11) . ?
C55 F58 1.344(11) . ?
C46A F48A 1.354(9) . ?
C46A F49A 1.289(8) . ?
C46A F50A 1.328(9) . ?
C51A F52A 1.384(7) . ?
C51A F53A 1.302(7) . ?
C51A F54A 1.311(8) . ?
C55A F56A 1.316(8) . ?
C55A F57A 1.290(9) . ?
C55A F58A 1.382(9) . ?
C4A C5A 1.559(12) . ?
C4A C9A 1.572(12) . ?
C4A C13A 1.522(12) . ?
C5A F6A 1.368(12) . ?
C5A F7A 1.326(12) . ?
C5A F8A 1.303(13) . ?
C9A F10A 1.319(12) . ?
C9A F11A 1.329(13) . ?
C9A F12A 1.340(12) . ?
C13A F14A 1.359(13) . ?
C13A F15A 1.339(12) . ?
C13A F16A 1.326(12) . ?
C33A F34A 1.354(13) . ?
C33A F35A 1.364(14) . ?
C33A F36A 1.333(14) . ?
C37A F38A 1.329(14) . ?
C37A F39A 1.308(14) . ?
C37A F40A 1.302(14) . ?
C41A F42A 1.343(14) . ?
C41A F43A 1.341(14) . ?
C41A F44A 1.344(14) . ?
C19A F20A 1.336(12) . ?
C19A F21A 1.340(13) . ?
C19A F22A 1.342(13) . ?
C23A F24A 1.341(13) . ?
C23A F25A 1.333(13) . ?
C23A F26A 1.324(13) . ?
C27A F28A 1.348(13) . ?
C27A F29A 1.317(13) . ?
C27A F30A 1.349(13) . ?
C4B C2 1.418(16) . ?
C4B C3 1.560(15) . ?
C4B C6 1.662(18) . ?
C2 F1 1.267(17) . ?
C2 F2 1.305(17) . ?
C2 F3 1.337(19) . ?
C3 F4 1.325(18) . ?
C3 F5 1.324(17) . ?
C3 F9 1.339(18) . ?
C6 F13 1.21(3) . ?
C6 F17 1.33(3) . ?
C6 F18 1.31(2) . ?

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
P004 Ta01 P003 76.50(3) . . ?
P005 Ta01 P003 47.45(3) . . ?
P005 Ta01 P004 81.53(3) . . ?
P006 Ta01 P003 79.89(3) . . ?
P006 Ta01 P004 47.60(3) . . ?
P006 Ta01 P005 49.06(3) . . ?
C00K Ta01 P003 155.87(8) . . ?
C00K Ta01 P004 94.56(8) . . ?
C00K Ta01 P005 109.57(9) . . ?
C00K Ta01 P006 77.67(8) . . ?
C00K Ta01 C00M 34.47(11) . . ?
C00K Ta01 C00S 34.17(11) . . ?
C00K Ta01 C00W 56.91(12) . . ?
C00K Ta01 C011 55.87(12) . . ?
C00M Ta01 P003 162.77(8) . . ?
C00M Ta01 P004 90.62(8) . . ?
C00M Ta01 P005 142.74(9) . . ?
C00M Ta01 P006 99.98(9) . . ?
C00M Ta01 C00W 34.69(12) . . ?
C00O Ta01 P003 77.28(10) . . ?
C00O Ta01 P004 76.41(10) . . ?
C00O Ta01 P005 123.93(10) . . ?
C00O Ta01 P006 123.01(10) . . ?
C00O Ta01 C00K 122.92(13) . . ?
C00O Ta01 C00M 88.70(13) . . ?
C00O Ta01 C00S 136.43(12) . . ?
C00O Ta01 C00W 78.93(12) . . ?
C00O Ta01 C011 105.55(12) . . ?
C00O Ta01 C016 90.55(14) . . ?
C00S Ta01 P003 139.33(8) . . ?
C00S Ta01 P004 125.69(8) . . ?
C00S Ta01 P005 98.04(8) . . ?
C00S Ta01 P006 92.07(8) . . ?
C00S Ta01 C00M 57.79(11) . . ?
C00S Ta01 C00W 57.59(11) . . ?
C00W Ta01 P003 146.73(9) . . ?
C00W Ta01 P004 119.66(9) . . ?
C00W Ta01 P005 153.67(8) . . ?
C00W Ta01 P006 133.04(9) . . ?
C011 Ta01 P003 136.67(9) . . ?
C011 Ta01 P004 146.79(9) . . ?
C011 Ta01 P005 120.07(8) . . ?
C011 Ta01 P006 126.23(9) . . ?
C011 Ta01 C00M 56.66(12) . . ?
C011 Ta01 C00S 34.21(12) . . ?
C011 Ta01 C00W 33.92(11) . . ?
C016 Ta01 P003 66.49(10) . . ?
C016 Ta01 P004 142.68(10) . . ?
C016 Ta01 P005 77.18(11) . . ?
C016 Ta01 P006 125.67(11) . . ?
C016 Ta01 C00K 121.31(13) . . ?
C016 Ta01 C00M 124.38(13) . . ?
C016 Ta01 C00S 87.71(13) . . ?
C016 Ta01 C00W 90.93(13) . . ?
C016 Ta01 C011 70.24(13) . . ?
P003 P002 P004 102.67(5) . . ?
C00Q P002 P003 107.63(12) . . ?
C00Q P002 P004 111.17(12) . . ?
C019 P002 P003 114.18(13) . . ?
C019 P002 P004 113.72(13) . . ?
C019 P002 C00Q 107.36(16) . . ?
P002 P003 Ta01 89.08(4) . . ?
P005 P003 Ta01 63.27(3) . . ?
P005 P003 P002 98.86(5) . . ?
P002 P004 Ta01 89.73(4) . . ?
P006 P004 Ta01 63.63(3) . . ?
P006 P004 P002 97.12(5) . . ?
P003 P005 Ta01 69.28(3) . . ?
P003 P005 P006 105.09(5) . . ?
P006 P005 Ta01 65.24(4) . . ?
P004 P006 Ta01 68.77(4) . . ?
P004 P006 P005 107.45(5) . . ?
P005 P006 Ta01 65.70(4) . . ?
Ta01 C00K H00K 118.0 . . ?
C00M C00K Ta01 75.12(19) . . ?
C00M C00K H00K 124.2 . . ?
C00M C00K Ta 65.50(18) . . ?
C00S C00K Ta01 74.29(19) . . ?
C00S C00K H00K 124.2 . . ?
C00S C00K C00M 111.5(3) . . ?
C00S C00K Ta 98.9(2) . . ?
C00K C00M Ta01 70.42(19) . . ?
C00K C00M C00W 105.8(3) . . ?
C00K C00M C012 120.0(3) . . ?
C00K C00M Ta 79.1(2) . . ?
C00W C00M Ta01 73.07(19) . . ?
C00W C00M C012 132.6(3) . . ?
C00W C00M Ta 92.2(2) . . ?
C012 C00M Ta01 132.0(2) . . ?
C012 C00M Ta 107.4(2) . . ?
C00Q C00N H00N 120.1 . . ?
C014 C00N H00N 120.1 . . ?
C014 C00N C00Q 119.9(4) . . ?
O008 C00O Ta01 178.9(3) . . ?
O008 C00O Ta 150.1(3) . . ?
C00N C00Q P002 120.2(3) . . ?
C00N C00Q C01H 119.9(4) . . ?
C00N C00Q P4A 143.9(3) . . ?
C01H C00Q P002 119.9(3) . . ?
C01H C00Q P4A 95.4(3) . . ?
C01B C00R C00W 104.5(3) . . ?
C01B C00R C01I 108.5(4) . . ?
C01I C00R C00W 110.4(3) . . ?
C01S C00R C00W 117.7(3) . . ?
C01S C00R C01B 108.0(3) . . ?
C01S C00R C01I 107.4(3) . . ?
C00K C00S Ta01 71.54(18) . . ?
C00K C00S C011 104.8(3) . . ?
C00K C00S C01M 127.6(3) . . ?
C011 C00S Ta01 72.12(18) . . ?
C011 C00S C01M 126.1(3) . . ?
C01M C00S Ta01 131.4(2) . . ?
H00A C00V H00B 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?
C012 C00V H00A 109.5 . . ?
C012 C00V H00B 109.5 . . ?
C012 C00V H00C 109.5 . . ?
C00M C00W Ta01 72.24(18) . . ?
C00M C00W C00R 135.3(3) . . ?
C00R C00W Ta01 132.5(2) . . ?
C011 C00W Ta01 70.83(18) . . ?
C011 C00W C00M 106.0(3) . . ?
C011 C00W C00R 116.9(3) . . ?
C019 C00Z H00Z 120.3 . . ?
C019 C00Z C01W 119.4(4) . . ?
C01W C00Z H00Z 120.3 . . ?
Ta01 C011 H011 118.6 . . ?
C00S C011 Ta01 73.68(19) . . ?
C00S C011 C00W 111.9(3) . . ?
C00S C011 H011 124.0 . . ?
C00W C011 Ta01 75.26(18) . . ?
C00W C011 H011 124.0 . . ?
C00V C012 C00M 115.3(3) . . ?
C00V C012 C01T 110.4(3) . . ?
C00V C012 C01Y 106.9(4) . . ?
C01T C012 C00M 107.1(3) . . ?
C01Y C012 C00M 110.1(3) . . ?
C01Y C012 C01T 106.6(4) . . ?
C00N C014 H014 119.8 . . ?
C020 C014 C00N 120.4(4) . . ?
C020 C014 H014 119.8 . . ?
O00A C016 Ta01 179.4(4) . . ?
C00Z C019 P002 121.8(3) . . ?
C00Z C019 C01J 120.1(3) . . ?
C00Z C019 P4A 115.8(3) . . ?
C01J C019 P002 118.1(3) . . ?
C01J C019 P4A 118.4(3) . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C01M C01A H01A 109.5 . . ?
C01M C01A H01B 109.5 . . ?
C01M C01A H01C 109.5 . . ?
C00R C01B H01D 109.5 . . ?
C00R C01B H01E 109.5 . . ?
C00R C01B H01F 109.5 . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
H01G C01F H01H 109.5 . . ?
H01G C01F H01I 109.5 . . ?
H01H C01F H01I 109.5 . . ?
C01M C01F H01G 109.5 . . ?
C01M C01F H01H 109.5 . . ?
C01M C01F H01I 109.5 . . ?
C00Q C01H H01J 120.3 . . ?
C029 C01H C00Q 119.4(4) . . ?
C029 C01H H01J 120.3 . . ?
C00R C01I H01K 109.5 . . ?
C00R C01I H01L 109.5 . . ?
C00R C01I H01M 109.5 . . ?
H01K C01I H01L 109.5 . . ?
H01K C01I H01M 109.5 . . ?
H01L C01I H01M 109.5 . . ?
C019 C01J H01N 119.9 . . ?
C01R C01J C019 120.2(4) . . ?
C01R C01J H01N 119.9 . . ?
C00S C01M C01A 111.9(3) . . ?
C00S C01M C01F 111.5(3) . . ?
C00S C01M C022 105.4(3) . . ?
C01A C01M C022 109.5(3) . . ?
C01F C01M C01A 109.4(3) . . ?
C01F C01M C022 109.0(3) . . ?
C01J C01R H01R 120.4 . . ?
C01J C01R C01Z 119.3(4) . . ?
C01Z C01R H01R 120.4 . . ?
C00R C01S H01O 109.5 . . ?
C00R C01S H01P 109.5 . . ?
C00R C01S H01Q 109.5 . . ?
H01O C01S H01P 109.5 . . ?
H01O C01S H01Q 109.5 . . ?
H01P C01S H01Q 109.5 . . ?
C012 C01T H01S 109.5 . . ?
C012 C01T H01T 109.5 . . ?
C012 C01T H01U 109.5 . . ?
H01S C01T H01T 109.5 . . ?
H01S C01T H01U 109.5 . . ?
H01T C01T H01U 109.5 . . ?
C00Z C01W H01W 119.8 . . ?
C01Z C01W C00Z 120.4(4) . . ?
C01Z C01W H01W 119.8 . . ?
C012 C01Y H01V 109.5 . . ?
C012 C01Y H01X 109.5 . . ?
C012 C01Y H01Y 109.5 . . ?
H01V C01Y H01X 109.5 . . ?
H01V C01Y H01Y 109.5 . . ?
H01X C01Y H01Y 109.5 . . ?
C01R C01Z H01Z 119.7 . . ?
C01W C01Z C01R 120.6(4) . . ?
C01W C01Z H01Z 119.7 . . ?
C014 C020 H020 120.1 . . ?
C014 C020 C029 119.8(4) . . ?
C029 C020 H020 120.1 . . ?
C01M C022 H02A 109.5 . . ?
C01M C022 H02B 109.5 . . ?
C01M C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01H C029 C020 120.6(4) . . ?
C01H C029 H029 119.7 . . ?
C020 C029 H029 119.7 . . ?
C00K Ta P2A 126.50(8) . . ?
C00K Ta P0A 141.69(8) . . ?
C00K Ta P3A 91.13(8) . . ?
C00M Ta C00K 35.41(12) . . ?
C00M Ta P2A 117.93(9) . . ?
C00M Ta P0A 162.88(9) . . ?
C00M Ta P1A 135.45(9) . . ?
C00M Ta P3A 111.77(9) . . ?
C00O Ta C00K 127.44(13) . . ?
C00O Ta C00M 98.11(13) . . ?
C00O Ta P2A 91.61(10) . . ?
C00O Ta P0A 72.99(10) . . ?
C00O Ta P1A 121.53(10) . . ?
C00O Ta P3A 139.71(10) . . ?
P0A Ta P2A 77.583(2) . . ?
P1A Ta C00K 100.11(8) . . ?
P1A Ta P2A 82.969(3) . . ?
P1A Ta P0A 48.904(2) . . ?
P1A Ta P3A 49.453(3) . . ?
P3A Ta P2A 50.987(2) . . ?
P3A Ta P0A 83.284(3) . . ?
P4A P2A Ta 90.963(2) . . ?
P4A P2A P3A 97.373(2) . . ?
P3A P2A Ta 59.949(2) . . ?
C00Q P4A C019 125.48(18) . . ?
C00Q P4A P2A 112.32(14) . . ?
C00Q P4A P0A 91.75(14) . . ?
C019 P4A P2A 121.48(12) . . ?
C019 P4A P0A 88.00(11) . . ?
P2A P4A P0A 99.428(2) . . ?
P4A P0A Ta 91.118(3) . . ?
P1A P0A Ta 59.908(2) . . ?
P1A P0A P4A 97.496(2) . . ?
P0A P1A Ta 71.187(2) . . ?
P3A P1A Ta 66.466(3) . . ?
P3A P1A P0A 109.973(2) . . ?
P2A P3A Ta 69.063(2) . . ?
P1A P3A Ta 64.081(3) . . ?
P1A P3A P2A 104.588(3) . . ?
O17 Al2 O3 111.4(2) . . ?
O17 Al2 O31 109.1(2) . . ?
O17 Al2 O45 110.01(17) . . ?
O45 Al2 O3 118.2(2) . . ?
O45 Al2 O31 103.63(19) . . ?
O1 Al2 O17 100.31(15) . . ?
O1 Al2 O31 129.30(19) . . ?
O1 Al2 O45 103.78(13) . . ?
O2 Al2 O3 73.2(4) . . ?
O2 Al2 O17 121.0(4) . . ?
O2 Al2 O45 118.5(4) . . ?
C4A O3 Al2 130.1(5) . . ?
C9 C4 C5 108.8(8) . . ?
C13 C4 C5 109.6(8) . . ?
C13 C4 C9 111.2(8) . . ?
O1 C4 C5 132.1(8) . . ?
O1 C4 C9 84.9(7) . . ?
O1 C4 C13 107.0(8) . . ?
F6 C5 C4 110.3(10) . . ?
F6 C5 F7 103.4(12) . . ?
F6 C5 F8 112.5(13) . . ?
F7 C5 C4 112.7(10) . . ?
F7 C5 F8 106.3(10) . . ?
F8 C5 C4 111.5(9) . . ?
F10 C9 C4 110.6(12) . . ?
F10 C9 F11 107.9(14) . . ?
F10 C9 F12 109.8(13) . . ?
F11 C9 C4 111.9(11) . . ?
F11 C9 F12 107.6(14) . . ?
F12 C9 C4 109.0(11) . . ?
F14 C13 C4 108.9(10) . . ?
F14 C13 F15 111.1(13) . . ?
F15 C13 C4 109.9(10) . . ?
F16 C13 C4 112.4(11) . . ?
F16 C13 F14 108.9(14) . . ?
F16 C13 F15 105.5(12) . . ?
C18 O17 Al2 152.7(3) . . ?
O17 C18 C19 107.3(4) . . ?
O17 C18 C23 109.1(4) . . ?
O17 C18 C27 113.2(4) . . ?
O17 C18 C19A 111.0(6) . . ?
O17 C18 C23A 114.1(8) . . ?
O17 C18 C27A 110.5(7) . . ?
C23 C18 C19 105.0(4) . . ?
C27 C18 C19 109.7(5) . . ?
C27 C18 C23 112.1(5) . . ?
C19A C18 C27A 101.0(9) . . ?
C23A C18 C19A 114.7(10) . . ?
C23A C18 C27A 104.4(10) . . ?
F20 C19 C18 112.1(5) . . ?
F21 C19 C18 115.1(6) . . ?
F21 C19 F20 107.6(6) . . ?
F21 C19 F22 106.8(8) . . ?
F22 C19 C18 108.4(7) . . ?
F22 C19 F20 106.5(9) . . ?
F24 C23 C18 110.3(5) . . ?
F24 C23 F25 109.4(7) . . ?
F25 C23 C18 111.2(6) . . ?
F26 C23 C18 113.2(6) . . ?
F26 C23 F24 105.6(7) . . ?
F26 C23 F25 106.9(6) . . ?
F28 C27 C18 115.1(6) . . ?
F28 C27 F29 107.5(7) . . ?
F28 C27 F30 109.7(7) . . ?
F29 C27 C18 110.5(6) . . ?
F30 C27 C18 106.4(6) . . ?
F30 C27 F29 107.5(7) . . ?
C32 O31 Al2 148.8(4) . . ?
O31 C32 C33 109.6(4) . . ?
O31 C32 C37 105.2(5) . . ?
O31 C32 C41 116.7(5) . . ?
C37 C32 C33 106.0(5) . . ?
C41 C32 C33 108.7(5) . . ?
C41 C32 C37 110.0(5) . . ?
C33A C32 O2 91.7(9) . . ?
C37A C32 C33A 114.2(12) . . ?
C37A C32 C41A 112.9(13) . . ?
C37A C32 O2 129.9(8) . . ?
C41A C32 C33A 110.7(11) . . ?
C41A C32 O2 94.4(10) . . ?
F34 C33 C32 111.3(6) . . ?
F34 C33 F35 112.2(9) . . ?
F35 C33 C32 106.5(7) . . ?
F36 C33 C32 113.6(6) . . ?
F36 C33 F34 107.4(8) . . ?
F36 C33 F35 105.9(9) . . ?
F38 C37 C32 116.3(6) . . ?
F38 C37 F39 103.7(6) . . ?
F38 C37 F40 106.6(6) . . ?
F39 C37 C32 109.2(6) . . ?
F39 C37 F40 107.9(6) . . ?
F40 C37 C32 112.5(5) . . ?
F42 C41 C32 112.1(7) . . ?
F43 C41 C32 116.2(7) . . ?
F43 C41 F42 104.2(8) . . ?
F43 C41 F44 107.6(9) . . ?
F44 C41 C32 108.5(6) . . ?
F44 C41 F42 107.8(8) . . ?
C47 O45 Al2 152.7(3) . . ?
F48 C46 C47 106.2(14) . . ?
F48 C46 F49 106.3(16) . . ?
F49 C46 C47 110.1(11) . . ?
F50 C46 C47 113.6(13) . . ?
F50 C46 F48 114.0(17) . . ?
F50 C46 F49 106.4(15) . . ?
O45 C47 C46 104.7(7) . . ?
O45 C47 C51 116.7(8) . . ?
O45 C47 C55 103.8(6) . . ?
O45 C47 C46A 112.3(5) . . ?
O45 C47 C51A 109.4(4) . . ?
O45 C47 C55A 109.8(4) . . ?
C46 C47 C55 103.8(8) . . ?
C51 C47 C46 115.0(9) . . ?
C51 C47 C55 111.3(8) . . ?
C46A C47 C51A 106.8(5) . . ?
C46A C47 C55A 114.1(6) . . ?
C55A C47 C51A 103.9(5) . . ?
F52 C51 C47 102.7(10) . . ?
F53 C51 C47 105.4(11) . . ?
F53 C51 F52 116.9(18) . . ?
F54 C51 C47 121.2(14) . . ?
F54 C51 F52 116.2(16) . . ?
F54 C51 F53 94.6(13) . . ?
F56 C55 C47 109.6(12) . . ?
F56 C55 F58 107.1(15) . . ?
F57 C55 C47 115.6(10) . . ?
F57 C55 F56 106.5(14) . . ?
F57 C55 F58 104.5(13) . . ?
F58 C55 C47 113.0(10) . . ?
F48A C46A C47 110.9(7) . . ?
F49A C46A C47 111.6(7) . . ?
F49A C46A F48A 106.3(7) . . ?
F49A C46A F50A 110.9(7) . . ?
F50A C46A C47 112.8(7) . . ?
F50A C46A F48A 103.9(7) . . ?
F52A C51A C47 109.5(5) . . ?
F53A C51A C47 112.7(5) . . ?
F53A C51A F52A 105.5(5) . . ?
F53A C51A F54A 114.3(7) . . ?
F54A C51A C47 109.5(6) . . ?
F54A C51A F52A 104.9(6) . . ?
F56A C55A C47 115.7(6) . . ?
F56A C55A F58A 104.6(7) . . ?
F57A C55A C47 113.6(6) . . ?
F57A C55A F56A 111.5(7) . . ?
F57A C55A F58A 105.1(7) . . ?
F58A C55A C47 105.2(6) . . ?
C5A C4A O3 82.9(8) . . ?
C5A C4A C9A 103.5(9) . . ?
C9A C4A O3 143.4(11) . . ?
C13A C4A O3 102.8(9) . . ?
C13A C4A C5A 112.4(11) . . ?
C13A C4A C9A 107.5(10) . . ?
F6A C5A C4A 106.3(11) . . ?
F7A C5A C4A 111.5(15) . . ?
F7A C5A F6A 108.0(15) . . ?
F8A C5A C4A 111.5(13) . . ?
F8A C5A F6A 109.1(14) . . ?
F8A C5A F7A 110.3(16) . . ?
F10A C9A C4A 107.9(11) . . ?
F10A C9A F11A 106.3(13) . . ?
F10A C9A F12A 110.8(13) . . ?
F11A C9A C4A 111.3(12) . . ?
F11A C9A F12A 109.3(13) . . ?
F12A C9A C4A 111.3(11) . . ?
F14A C13A C4A 108.8(12) . . ?
F15A C13A C4A 108.8(12) . . ?
F15A C13A F14A 113.3(15) . . ?
F16A C13A C4A 112.6(12) . . ?
F16A C13A F14A 104.2(15) . . ?
F16A C13A F15A 109.2(15) . . ?
F34A C33A C32 108.8(14) . . ?
F34A C33A F35A 127(2) . . ?
F35A C33A C32 95.2(12) . . ?
F36A C33A C32 105.4(18) . . ?
F36A C33A F34A 112(2) . . ?
F36A C33A F35A 105(2) . . ?
F38A C37A C32 106.8(18) . . ?
F39A C37A C32 94.8(12) . . ?
F39A C37A F38A 105(2) . . ?
F40A C37A C32 107.0(17) . . ?
F40A C37A F38A 120(2) . . ?
F40A C37A F39A 120(2) . . ?
F42A C41A C32 112(2) . . ?
F42A C41A F44A 107(2) . . ?
F43A C41A C32 117(2) . . ?
F43A C41A F42A 105(2) . . ?
F43A C41A F44A 108(2) . . ?
F44A C41A C32 108.1(16) . . ?
C4 O1 Al2 150.6(4) . . ?
C32 O2 Al2 135.3(7) . . ?
F20A C19A C18 112.7(11) . . ?
F20A C19A F21A 105.3(17) . . ?
F20A C19A F22A 105.2(14) . . ?
F21A C19A C18 110.1(18) . . ?
F21A C19A F22A 105.7(17) . . ?
F22A C19A C18 116.8(14) . . ?
F24A C23A C18 102.6(16) . . ?
F25A C23A C18 108.2(16) . . ?
F25A C23A F24A 107.3(17) . . ?
F26A C23A C18 102.9(12) . . ?
F26A C23A F24A 116.0(17) . . ?
F26A C23A F25A 118.4(18) . . ?
F28A C27A C18 109.6(15) . . ?
F28A C27A F30A 104.8(15) . . ?
F29A C27A C18 126.6(14) . . ?
F29A C27A F28A 104.0(16) . . ?
F29A C27A F30A 99.5(16) . . ?
F30A C27A C18 110.0(12) . . ?
C2 C4B C3 115.6(10) . . ?
C2 C4B C6 117.7(11) . . ?
C3 C4B C6 99.6(9) . . ?
F1 C2 C4B 108.6(12) . . ?
F1 C2 F2 113(2) . . ?
F1 C2 F3 103.5(18) . . ?
F2 C2 C4B 113(2) . . ?
F2 C2 F3 115(2) . . ?
F3 C2 C4B 103.1(16) . . ?
F4 C3 C4B 119.9(17) . . ?
F4 C3 F9 101(2) . . ?
F5 C3 C4B 108.9(15) . . ?
F5 C3 F4 107.3(19) . . ?
F5 C3 F9 112(2) . . ?
F9 C3 C4B 107.0(17) . . ?
F13 C6 C4B 123.2(15) . . ?
F13 C6 F17 97(2) . . ?
F13 C6 F18 110(2) . . ?
F17 C6 C4B 108.7(16) . . ?
F18 C6 C4B 110.7(16) . . ?
F18 C6 F17 105(2) . . ?

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
Ta01 C00K C00M C00W -65.1(2) . . . . ?
Ta01 C00K C00M C012 128.0(3) . . . . ?
Ta01 C00K C00S C011 65.0(2) . . . . ?
Ta01 C00K C00S C01M -128.5(3) . . . . ?
Ta01 C00M C00W C00R 133.3(4) . . . . ?
Ta01 C00M C00W C011 -63.2(2) . . . . ?
Ta01 C00M C012 C00V -43.8(5) . . . . ?
Ta01 C00M C012 C01T -167.1(3) . . . . ?
Ta01 C00M C012 C01Y 77.3(4) . . . . ?
Ta01 C00S C011 C00W 66.2(2) . . . . ?
Ta01 C00S C01M C01A 54.4(4) . . . . ?
Ta01 C00S C01M C01F -68.5(4) . . . . ?
Ta01 C00S C01M C022 173.4(3) . . . . ?
Ta01 C00W C011 C00S -65.2(2) . . . . ?
P002 C00Q C01H C029 179.8(3) . . . . ?
P002 C019 C01J C01R 177.7(3) . . . . ?
P003 P002 C00Q C00N 20.7(3) . . . . ?
P003 P002 C00Q C01H -159.3(3) . . . . ?
P003 P002 C019 C00Z 114.1(3) . . . . ?
P003 P002 C019 C01J -64.3(3) . . . . ?
P004 P002 C00Q C00N 132.4(3) . . . . ?
P004 P002 C00Q C01H -47.6(3) . . . . ?
P004 P002 C019 C00Z -3.2(4) . . . . ?
P004 P002 C019 C01J 178.3(3) . . . . ?
C00K C00M C00W Ta01 63.3(2) . . . . ?
C00K C00M C00W C00R -163.4(4) . . . . ?
C00K C00M C00W C011 0.0(4) . . . . ?
C00K C00M C012 C00V -133.8(4) . . . . ?
C00K C00M C012 C01T 102.9(4) . . . . ?
C00K C00M C012 C01Y -12.6(5) . . . . ?
C00K C00S C011 Ta01 -64.6(2) . . . . ?
C00K C00S C011 C00W 1.6(4) . . . . ?
C00K C00S C01M C01A 152.8(3) . . . . ?
C00K C00S C01M C01F 29.9(5) . . . . ?
C00K C00S C01M C022 -88.2(4) . . . . ?
C00M C00K C00S Ta01 -66.6(2) . . . . ?
C00M C00K C00S C011 -1.6(4) . . . . ?
C00M C00K C00S C01M 164.9(3) . . . . ?
C00M C00W C011 Ta01 64.2(2) . . . . ?
C00M C00W C011 C00S -1.0(4) . . . . ?
C00N C00Q C01H C029 -0.2(6) . . . . ?
C00N C00Q P4A C019 -53.6(6) . . . . ?
C00N C00Q P4A P2A 136.2(5) . . . . ?
C00N C00Q P4A P0A 35.2(5) . . . . ?
C00N C014 C020 C029 -0.3(6) . . . . ?
C00Q P002 C019 C00Z -126.7(3) . . . . ?
C00Q P002 C019 C01J 54.9(4) . . . . ?
C00Q C00N C014 C020 -0.8(6) . . . . ?
C00Q C01H C029 C020 -0.9(7) . . . . ?
C00R C00W C011 Ta01 -128.8(3) . . . . ?
C00R C00W C011 C00S 166.0(3) . . . . ?
C00S C00K C00M Ta01 66.0(2) . . . . ?
C00S C00K C00M C00W 1.0(4) . . . . ?
C00S C00K C00M C012 -166.0(3) . . . . ?
C00S C00K C00M Ta 90.2(3) . . . . ?
C00W C00M C012 C00V 63.4(5) . . . . ?
C00W C00M C012 C01T -59.9(5) . . . . ?
C00W C00M C012 C01Y -175.5(4) . . . . ?
C00Z C019 C01J C01R -0.8(6) . . . . ?
C00Z C019 P4A C00Q -153.7(3) . . . . ?
C00Z C019 P4A P2A 15.7(3) . . . . ?
C00Z C019 P4A P0A 115.6(3) . . . . ?
C00Z C01W C01Z C01R 0.7(8) . . . . ?
C011 C00S C01M C01A -43.4(5) . . . . ?
C011 C00S C01M C01F -166.3(3) . . . . ?
C011 C00S C01M C022 75.6(4) . . . . ?
C012 C00M C00W Ta01 -132.1(4) . . . . ?
C012 C00M C00W C00R 1.2(6) . . . . ?
C012 C00M C00W C011 164.6(4) . . . . ?
C014 C00N C00Q P002 -179.0(3) . . . . ?
C014 C00N C00Q C01H 1.0(5) . . . . ?
C014 C00N C00Q P4A 167.3(4) . . . . ?
C014 C020 C029 C01H 1.1(7) . . . . ?
C019 P002 C00Q C00N -102.6(3) . . . . ?
C019 P002 C00Q C01H 77.4(3) . . . . ?
C019 C00Z C01W C01Z -0.1(7) . . . . ?
C019 C01J C01R C01Z 1.3(7) . . . . ?
C01B C00R C00W Ta01 -159.2(3) . . . . ?
C01B C00R C00W C00M 90.9(5) . . . . ?
C01B C00R C00W C011 -71.2(4) . . . . ?
C01H C00Q P4A C019 114.5(3) . . . . ?
C01H C00Q P4A P2A -55.7(3) . . . . ?
C01H C00Q P4A P0A -156.7(2) . . . . ?
C01I C00R C00W Ta01 -42.8(5) . . . . ?
C01I C00R C00W C00M -152.6(4) . . . . ?
C01I C00R C00W C011 45.2(4) . . . . ?
C01J C019 P4A C00Q -0.3(4) . . . . ?
C01J C019 P4A P2A 169.1(3) . . . . ?
C01J C019 P4A P0A -91.1(3) . . . . ?
C01J C01R C01Z C01W -1.3(8) . . . . ?
C01M C00S C011 Ta01 128.7(3) . . . . ?
C01M C00S C011 C00W -165.2(3) . . . . ?
C01S C00R C00W Ta01 81.1(5) . . . . ?
C01S C00R C00W C00M -28.8(6) . . . . ?
C01S C00R C00W C011 169.1(3) . . . . ?
C01W C00Z C019 P002 -178.2(3) . . . . ?
C01W C00Z C019 C01J 0.2(6) . . . . ?
C01W C00Z C019 P4A 153.1(4) . . . . ?
Ta C00K C00M C00W -89.2(2) . . . . ?
Ta C00K C00M C012 103.9(3) . . . . ?
Ta C00K C00S C011 65.5(3) . . . . ?
Ta C00K C00S C01M -128.0(3) . . . . ?
Ta C00M C00W C00R 117.3(4) . . . . ?
Ta C00M C00W C011 -79.2(2) . . . . ?
Ta C00M C012 C00V -46.6(4) . . . . ?
Ta C00M C012 C01T -169.9(3) . . . . ?
Ta C00M C012 C01Y 74.6(3) . . . . ?
P4A C00Q C01H C029 -172.1(4) . . . . ?
P4A C019 C01J C01R -153.0(4) . . . . ?
Al2 O3 C4A C5A -151.8(7) . . . . ?
Al2 O3 C4A C9A -48.8(18) . . . . ?
Al2 O3 C4A C13A 96.8(10) . . . . ?
Al2 O17 C18 C19 -100.3(8) . . . . ?
Al2 O17 C18 C23 146.4(7) . . . . ?
Al2 O17 C18 C27 20.8(11) . . . . ?
Al2 O17 C18 C19A -49.2(12) . . . . ?
Al2 O17 C18 C23A 179.4(10) . . . . ?
Al2 O17 C18 C27A 62.1(11) . . . . ?
Al2 O31 C32 C33 53.0(11) . . . . ?
Al2 O31 C32 C37 166.6(7) . . . . ?
Al2 O31 C32 C41 -71.1(10) . . . . ?
Al2 O45 C47 C46 -110.5(9) . . . . ?
Al2 O45 C47 C51 17.9(10) . . . . ?
Al2 O45 C47 C55 140.9(8) . . . . ?
Al2 O45 C47 C46A -117.3(7) . . . . ?
Al2 O45 C47 C51A 1.1(8) . . . . ?
Al2 O45 C47 C55A 114.6(7) . . . . ?
O3 Al2 O17 C18 149.0(8) . . . . ?
O3 Al2 O45 C47 58.7(7) . . . . ?
O3 Al2 O2 C32 155.6(11) . . . . ?
O3 C4A C5A F6A -54.9(12) . . . . ?
O3 C4A C5A F7A -172.3(15) . . . . ?
O3 C4A C5A F8A 63.9(13) . . . . ?
O3 C4A C9A F10A 70.1(18) . . . . ?
O3 C4A C9A F11A -173.7(15) . . . . ?
O3 C4A C9A F12A -52(2) . . . . ?
O3 C4A C13A F14A -116.4(12) . . . . ?
O3 C4A C13A F15A 7.5(16) . . . . ?
O3 C4A C13A F16A 128.7(14) . . . . ?
C5 C4 C9 F10 160.9(12) . . . . ?
C5 C4 C9 F11 -78.7(13) . . . . ?
C5 C4 C9 F12 40.1(15) . . . . ?
C5 C4 C13 F14 161.1(11) . . . . ?
C5 C4 C13 F15 -76.9(14) . . . . ?
C5 C4 C13 F16 40.3(15) . . . . ?
C5 C4 O1 Al2 60.1(15) . . . . ?
C9 C4 C5 F6 158.7(12) . . . . ?
C9 C4 C5 F7 43.7(13) . . . . ?
C9 C4 C5 F8 -75.6(12) . . . . ?
C9 C4 C13 F14 40.8(13) . . . . ?
C9 C4 C13 F15 162.8(13) . . . . ?
C9 C4 C13 F16 -80.1(14) . . . . ?
C9 C4 O1 Al2 170.9(7) . . . . ?
C13 C4 C5 F6 37.0(14) . . . . ?
C13 C4 C5 F7 -78.0(13) . . . . ?
C13 C4 C5 F8 162.6(11) . . . . ?
C13 C4 C9 F10 -78.3(13) . . . . ?
C13 C4 C9 F11 42.1(14) . . . . ?
C13 C4 C9 F12 160.9(14) . . . . ?
C13 C4 O1 Al2 -78.5(11) . . . . ?
O17 Al2 O3 C4A -64.8(7) . . . . ?
O17 Al2 O31 C32 -77.8(9) . . . . ?
O17 Al2 O45 C47 -171.8(6) . . . . ?
O17 Al2 O1 C4 95.6(9) . . . . ?
O17 Al2 O2 C32 50.3(11) . . . . ?
O17 C18 C19 F20 163.1(5) . . . . ?
O17 C18 C19 F21 -73.6(6) . . . . ?
O17 C18 C19 F22 45.8(8) . . . . ?
O17 C18 C23 F24 -76.5(7) . . . . ?
O17 C18 C23 F25 161.9(6) . . . . ?
O17 C18 C23 F26 41.5(7) . . . . ?
O17 C18 C27 F28 162.0(7) . . . . ?
O17 C18 C27 F29 -76.1(7) . . . . ?
O17 C18 C27 F30 40.2(8) . . . . ?
O17 C18 C19A F20A -169.4(12) . . . . ?
O17 C18 C19A F21A -52.1(17) . . . . ?
O17 C18 C19A F22A 68.5(15) . . . . ?
O17 C18 C23A F24A -38.3(16) . . . . ?
O17 C18 C23A F25A -151.5(15) . . . . ?
O17 C18 C23A F26A 82.5(14) . . . . ?
O17 C18 C27A F28A -170.9(14) . . . . ?
O17 C18 C27A F29A -45(2) . . . . ?
O17 C18 C27A F30A 74.3(14) . . . . ?
C19 C18 C23 F24 168.7(5) . . . . ?
C19 C18 C23 F25 47.2(7) . . . . ?
C19 C18 C23 F26 -73.2(6) . . . . ?
C19 C18 C27 F28 -78.3(8) . . . . ?
C19 C18 C27 F29 43.6(7) . . . . ?
C19 C18 C27 F30 160.0(6) . . . . ?
C23 C18 C19 F20 -80.9(6) . . . . ?
C23 C18 C19 F21 42.4(6) . . . . ?
C23 C18 C19 F22 161.8(8) . . . . ?
C23 C18 C27 F28 38.0(9) . . . . ?
C23 C18 C27 F29 159.9(6) . . . . ?
C23 C18 C27 F30 -83.8(7) . . . . ?
C27 C18 C19 F20 39.7(7) . . . . ?
C27 C18 C19 F21 163.1(6) . . . . ?
C27 C18 C19 F22 -77.5(8) . . . . ?
C27 C18 C23 F24 49.7(7) . . . . ?
C27 C18 C23 F25 -71.9(7) . . . . ?
C27 C18 C23 F26 167.8(6) . . . . ?
O31 Al2 O17 C18 -97.1(8) . . . . ?
O31 Al2 O45 C47 -55.3(7) . . . . ?
O31 Al2 O1 C4 -29.7(9) . . . . ?
O31 C32 C33 F34 69.3(8) . . . . ?
O31 C32 C33 F35 -53.3(9) . . . . ?
O31 C32 C33 F36 -169.4(9) . . . . ?
O31 C32 C37 F38 -35.4(7) . . . . ?
O31 C32 C37 F39 81.4(6) . . . . ?
O31 C32 C37 F40 -158.8(6) . . . . ?
O31 C32 C41 F42 -161.8(7) . . . . ?
O31 C32 C41 F43 78.5(8) . . . . ?
O31 C32 C41 F44 -42.8(8) . . . . ?
C33 C32 C37 F38 80.7(7) . . . . ?
C33 C32 C37 F39 -162.5(5) . . . . ?
C33 C32 C37 F40 -42.7(7) . . . . ?
C33 C32 C41 F42 73.7(8) . . . . ?
C33 C32 C41 F43 -46.0(8) . . . . ?
C33 C32 C41 F44 -167.4(7) . . . . ?
C37 C32 C33 F34 -43.8(7) . . . . ?
C37 C32 C33 F35 -166.3(8) . . . . ?
C37 C32 C33 F36 77.5(10) . . . . ?
C37 C32 C41 F42 -42.0(8) . . . . ?
C37 C32 C41 F43 -161.7(7) . . . . ?
C37 C32 C41 F44 76.9(8) . . . . ?
C41 C32 C33 F34 -162.1(6) . . . . ?
C41 C32 C33 F35 75.4(9) . . . . ?
C41 C32 C33 F36 -40.7(10) . . . . ?
C41 C32 C37 F38 -161.9(6) . . . . ?
C41 C32 C37 F39 -45.1(7) . . . . ?
C41 C32 C37 F40 74.7(7) . . . . ?
O45 Al2 O3 C4A 64.1(7) . . . . ?
O45 Al2 O17 C18 15.9(9) . . . . ?
O45 Al2 O31 C32 165.1(8) . . . . ?
O45 Al2 O1 C4 -150.6(8) . . . . ?
O45 Al2 O2 C32 -90.9(10) . . . . ?
O45 C47 C51 F52 87.3(15) . . . . ?
O45 C47 C51 F53 -35.7(13) . . . . ?
O45 C47 C51 F54 -141.0(14) . . . . ?
O45 C47 C55 F56 -166.5(12) . . . . ?
O45 C47 C55 F57 -46.2(13) . . . . ?
O45 C47 C55 F58 74.1(12) . . . . ?
O45 C47 C46A F48A 76.6(7) . . . . ?
O45 C47 C46A F49A -41.6(9) . . . . ?
O45 C47 C46A F50A -167.3(6) . . . . ?
O45 C47 C51A F52A 74.7(5) . . . . ?
O45 C47 C51A F53A -42.4(6) . . . . ?
O45 C47 C51A F54A -170.9(6) . . . . ?
O45 C47 C55A F56A -164.8(7) . . . . ?
O45 C47 C55A F57A -34.0(9) . . . . ?
O45 C47 C55A F58A 80.4(6) . . . . ?
C46 C47 C51 F52 -149.4(15) . . . . ?
C46 C47 C51 F53 87.6(14) . . . . ?
C46 C47 C51 F54 -17.7(19) . . . . ?
C46 C47 C55 F56 84.2(14) . . . . ?
C46 C47 C55 F57 -155.5(13) . . . . ?
C46 C47 C55 F58 -35.2(14) . . . . ?
F48 C46 C47 O45 86.0(16) . . . . ?
F48 C46 C47 C51 -43.5(18) . . . . ?
F48 C46 C47 C55 -165.3(16) . . . . ?
F49 C46 C47 O45 -28.6(13) . . . . ?
F49 C46 C47 C51 -158.1(13) . . . . ?
F49 C46 C47 C55 80.0(14) . . . . ?
F50 C46 C47 O45 -147.9(15) . . . . ?
F50 C46 C47 C51 82.6(18) . . . . ?
F50 C46 C47 C55 -39.3(17) . . . . ?
C51 C47 C55 F56 -40.2(15) . . . . ?
C51 C47 C55 F57 80.2(14) . . . . ?
C51 C47 C55 F58 -159.5(13) . . . . ?
C55 C47 C51 F52 -31.7(17) . . . . ?
C55 C47 C51 F53 -154.6(11) . . . . ?
C55 C47 C51 F54 100.0(16) . . . . ?
C46A C47 C51A F52A -163.6(5) . . . . ?
C46A C47 C51A F53A 79.3(7) . . . . ?
C46A C47 C51A F54A -49.1(8) . . . . ?
C46A C47 C55A F56A 68.1(9) . . . . ?
C46A C47 C55A F57A -161.1(7) . . . . ?
C46A C47 C55A F58A -46.7(7) . . . . ?
C51A C47 C46A F48A -43.3(8) . . . . ?
C51A C47 C46A F49A -161.5(7) . . . . ?
C51A C47 C46A F50A 72.8(7) . . . . ?
C51A C47 C55A F56A -47.8(8) . . . . ?
C51A C47 C55A F57A 83.0(8) . . . . ?
C51A C47 C55A F58A -162.6(5) . . . . ?
C55A C47 C46A F48A -157.6(7) . . . . ?
C55A C47 C46A F49A 84.2(9) . . . . ?
C55A C47 C46A F50A -41.5(9) . . . . ?
C55A C47 C51A F52A -42.6(6) . . . . ?
C55A C47 C51A F53A -159.7(5) . . . . ?
C55A C47 C51A F54A 71.9(7) . . . . ?
C5A C4A C9A F10A 166.4(12) . . . . ?
C5A C4A C9A F11A -77.4(14) . . . . ?
C5A C4A C9A F12A 44.7(15) . . . . ?
C5A C4A C13A F14A 156.2(13) . . . . ?
C5A C4A C13A F15A -79.9(16) . . . . ?
C5A C4A C13A F16A 41.2(17) . . . . ?
C9A C4A C5A F6A 161.8(13) . . . . ?
C9A C4A C5A F7A 44.3(17) . . . . ?
C9A C4A C5A F8A -79.4(15) . . . . ?
C9A C4A C13A F14A 42.9(15) . . . . ?
C9A C4A C13A F15A 166.8(15) . . . . ?
C9A C4A C13A F16A -72.1(15) . . . . ?
C13A C4A C5A F6A 46.1(15) . . . . ?
C13A C4A C5A F7A -71.4(17) . . . . ?
C13A C4A C5A F8A 164.8(14) . . . . ?
C13A C4A C9A F10A -74.5(14) . . . . ?
C13A C4A C9A F11A 41.7(15) . . . . ?
C13A C4A C9A F12A 163.8(12) . . . . ?
C33A C32 C37A F38A 29(2) . . . . ?
C33A C32 C37A F39A 136.1(14) . . . . ?
C33A C32 C37A F40A -101(2) . . . . ?
C33A C32 C41A F42A 50(2) . . . . ?
C33A C32 C41A F43A -71(3) . . . . ?
C33A C32 C41A F44A 167.6(16) . . . . ?
C33A C32 O2 Al2 -102.3(12) . . . . ?
C37A C32 C33A F34A -64(2) . . . . ?
C37A C32 C33A F35A 163.7(14) . . . . ?
C37A C32 C33A F36A 56(2) . . . . ?
C37A C32 C41A F42A -79(2) . . . . ?
C37A C32 C41A F43A 160(2) . . . . ?
C37A C32 C41A F44A 38(2) . . . . ?
C37A C32 O2 Al2 21.7(18) . . . . ?
C41A C32 C33A F34A 167.2(18) . . . . ?
C41A C32 C33A F35A 34.9(17) . . . . ?
C41A C32 C33A F36A -73(2) . . . . ?
C41A C32 C37A F38A 156.6(18) . . . . ?
C41A C32 C37A F39A -96.3(17) . . . . ?
C41A C32 C37A F40A 27(2) . . . . ?
C41A C32 O2 Al2 146.8(12) . . . . ?
O1 Al2 O17 C18 124.8(8) . . . . ?
O1 Al2 O31 C32 44.0(10) . . . . ?
O1 Al2 O45 C47 81.6(7) . . . . ?
O1 C4 C5 F6 -100.9(14) . . . . ?
O1 C4 C5 F7 144.1(12) . . . . ?
O1 C4 C5 F8 24.8(16) . . . . ?
O1 C4 C9 F10 28.0(11) . . . . ?
O1 C4 C9 F11 148.4(12) . . . . ?
O1 C4 C9 F12 -92.8(13) . . . . ?
O1 C4 C13 F14 -50.3(12) . . . . ?
O1 C4 C13 F15 71.7(13) . . . . ?
O1 C4 C13 F16 -171.1(12) . . . . ?
O2 Al2 O3 C4A 177.8(8) . . . . ?
O2 Al2 O17 C18 -128.3(9) . . . . ?
O2 Al2 O45 C47 -26.6(8) . . . . ?
O2 C32 C33A F34A 71.8(17) . . . . ?
O2 C32 C33A F35A -60.5(13) . . . . ?
O2 C32 C33A F36A -168.1(18) . . . . ?
O2 C32 C37A F38A -85.8(19) . . . . ?
O2 C32 C37A F39A 21(2) . . . . ?
O2 C32 C37A F40A 144.6(16) . . . . ?
O2 C32 C41A F42A 144(2) . . . . ?
O2 C32 C41A F43A 23(2) . . . . ?
O2 C32 C41A F44A -98.9(16) . . . . ?
C19A C18 C23A F24A -167.9(15) . . . . ?
C19A C18 C23A F25A 78.9(18) . . . . ?
C19A C18 C23A F26A -47.1(16) . . . . ?
C19A C18 C27A F28A -53.4(16) . . . . ?
C19A C18 C27A F29A 72(2) . . . . ?
C19A C18 C27A F30A -168.2(13) . . . . ?
C23A C18 C19A F20A -38.2(17) . . . . ?
C23A C18 C19A F21A 79.1(19) . . . . ?
C23A C18 C19A F22A -160.3(15) . . . . ?
C23A C18 C27A F28A 65.9(17) . . . . ?
C23A C18 C27A F29A -168.3(19) . . . . ?
C23A C18 C27A F30A -48.9(16) . . . . ?
C27A C18 C19A F20A 73.4(16) . . . . ?
C27A C18 C19A F21A -169.2(17) . . . . ?
C27A C18 C19A F22A -48.7(16) . . . . ?
C27A C18 C23A F24A 82.4(16) . . . . ?
C27A C18 C23A F25A -30.8(18) . . . . ?
C27A C18 C23A F26A -156.7(13) . . . . ?
C2 C4B C3 F4 -168(2) . . . . ?
C2 C4B C3 F5 -44.0(19) . . . . ?
C2 C4B C3 F9 78(2) . . . . ?
C2 C4B C6 F13 -166(2) . . . . ?
C2 C4B C6 F17 -53.9(19) . . . . ?
C2 C4B C6 F18 60.9(19) . . . . ?
C3 C4B C2 F1 -159.5(12) . . . . ?
C3 C4B C2 F2 74(2) . . . . ?
C3 C4B C2 F3 -50.1(18) . . . . ?
C3 C4B C6 F13 69(2) . . . . ?
C3 C4B C6 F17 -179.7(17) . . . . ?
C3 C4B C6 F18 -64.9(17) . . . . ?
C6 C4B C2 F1 83.1(16) . . . . ?
C6 C4B C2 F2 -43(2) . . . . ?
C6 C4B C2 F3 -167.5(16) . . . . ?
C6 C4B C3 F4 -41(2) . . . . ?
C6 C4B C3 F5 83.2(16) . . . . ?
C6 C4B C3 F9 -155.3(17) . . . . ?

_olex2_date_sample_data_collection 2020-08-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.249
_oxdiff_exptl_absorpt_empirical_full_min 0.720
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr426_cua_abs
_database_code_depnum_ccdc_archive 'CCDC 2280526'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H56 I O2 P4 Sb Ta, Al C16 F36 O4'
_chemical_formula_sum            'C52 H58 Al F36 I O6 P4 Sb Ta'
_chemical_formula_weight         2043.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6596(4)
_cell_length_b                   16.9425(5)
_cell_length_c                   21.4058(7)
_cell_angle_alpha                109.867(3)
_cell_angle_beta                 91.228(3)
_cell_angle_gamma                98.222(3)
_cell_volume                     3588.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13446
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.8120
_cell_measurement_theta_min      4.1020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.365
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.27a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 -1 0.0356
0 -2 1 0.0326
0 1 2 0.0253
2 2 -1 0.0337
0 1 -1 0.0169
-1 1 -2 0.0299
-2 0 -1 0.0372
0 -1 2 0.0404
0 1 -2 0.0212
1 0 -1 0.0342
1 1 2 0.0401
0 -1 -1 0.0184
-1 2 0 0.0390
-1 0 2 0.0497
-2 1 -1 0.0401
2 -1 1 0.0482
1 -2 0 0.0417
2 1 -1 0.0354
0 2 -1 0.0123

_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38301
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         4.128
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00 114.00   1.00    7.50    --   44.62  57.00-150.00   95
  2  ω    -25.00  70.00   1.00    7.50    --   44.62 -57.00  60.00   95
  3  ω    -21.00  76.00   1.00    7.50    --   44.62 -77.00 -60.00   97
  4  ω     34.00  72.00   1.00   30.00    --  104.50 -45.00-150.00   38
  5  ω     31.00 112.00   1.00   30.00    --  104.50-125.00-180.00   81
  6  ω     21.00 107.00   1.00   30.00    --  104.50 -94.00   0.00   86
  7  ω     31.00  57.00   1.00   30.00    --  104.50 -30.00-180.00   26
  8  ω    103.00 178.00   1.00   30.00    --  104.50  77.00-180.00   75
  9  ω     21.00 107.00   1.00   30.00    --  104.50 -94.00-150.00   86
 10  ω     31.00 112.00   1.00   30.00    --  104.50-125.00 120.00   81
 11  ω     25.00 178.00   1.00   30.00    --  104.50   0.00   0.00  153
 12  ω     24.00 107.00   1.00   30.00    --  104.50-101.00 -45.17   83
 13  ω   -114.00 -19.00   1.00    7.50    --  -44.62 -57.00  60.00   95
 14  ω     12.00  42.00   1.00    7.50    --   44.62  80.00  10.96   30
 15  ω     13.00  42.00   1.00    7.50    --   44.62  77.00 -36.70   29
 16  ω     80.00 175.00   1.00   30.00    --  104.50  45.00 170.64   95
 17  ω     78.00 174.00   1.00   30.00    --  104.50  61.00  30.00   96
 18  ω     76.00 175.00   1.00   30.00    --  104.50  67.00-135.46   99
 19  ω     75.00 170.00   1.00   30.00    --  104.50  70.00 -32.37   95
 20  ω     78.00 178.00   1.00   30.00    --  104.50  30.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9897
_reflns_number_total             12796
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.183
_refine_diff_density_min         -1.936
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         12796
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1427
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F41-C49
 1.33 with sigma of 0.02
 F43-C49
 1.33 with sigma of 0.02
 F9-C49
 1.33 with sigma of 0.02
 F17-C49
 1.33 with sigma of 0.02
 F9-F43
 2.2 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C51 \\sim C53: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C25 \\sim C13: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F21 \\sim F33: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F17 \\sim F43: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F29 \\sim F19: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F35 \\sim F11: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F37 \\sim F7: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F9 \\sim F27: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F15 \\sim F39: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F31 \\sim F5: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
3. Rigid body (RIGU) restrains
 C13, F39, F11, F5
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C54, C49, F41, F2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 F17, F43, C49, C54, F41, F2, F9, F27
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 F21, F33, C51, C53
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Others
 Sof(F9)=Sof(F37)=Sof(F19)=Sof(F39)=Sof(F5)=Sof(F41)=Sof(F21)=Sof(F43)=
 Sof(F11)=Sof(C13)=Sof(C53)=1-FVAR(1)
 Sof(F27)=Sof(F7)=Sof(F29)=Sof(F15)=Sof(F31)=Sof(F2)=Sof(F33)=Sof(F17)=
 Sof(F35)=Sof(C25)=Sof(C51)=FVAR(1)
 Fixed U11: F34(0.022339) O5(0.015738) C5(0.037049)
 Fixed U12: F34(-0.006957) O5(0.00108) C5(-0.007001)
 Fixed U13: F34(-0.012271) O5(0.008079) C5(-0.003712)
 Fixed U22: F34(0.071316) O5(0.136251) C5(0.048607)
 Fixed U23: F34(0.040541) O5(0.008718) C5(0.008961)
 Fixed U33: F34(0.124) O5(0.037) C5(0.045)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12)
5.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C52(H52A,H52B,
 H52C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C2(H2A,
 H2B,H2C), C33(H33A,H33B,H33C), C17(H17A,H17B,H17C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C23(H23A,H23B,H23C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ta01 Ta 0.80763(3) 0.39622(2) 0.25460(2) 0.02224(10) Uani 1 1 d . . . . .
Sb1 Sb 0.94845(4) 0.62719(3) 0.48730(2) 0.02665(12) Uani 1 1 d . . . . .
I1 I 1.17195(4) 0.54866(3) 0.45102(2) 0.03259(13) Uani 1 1 d . . . . .
P1 P 0.85181(18) 0.47981(12) 0.38251(9) 0.0285(4) Uani 1 1 d . . . . .
P4 P 0.92524(19) 0.36128(12) 0.35147(10) 0.0321(4) Uani 1 1 d . . . . .
Al1 Al 0.56732(17) 0.85051(12) 0.20322(9) 0.0190(4) Uani 1 1 d . . . . .
P2 P 0.65633(18) 0.42139(13) 0.35415(10) 0.0337(4) Uani 1 1 d . . . . .
P3 P 0.7282(2) 0.30178(12) 0.32435(10) 0.0344(4) Uani 1 1 d . . . . .
F1 F 0.5243(4) 1.0644(3) 0.3187(3) 0.0415(11) Uani 1 1 d . . . . .
F4 F 0.3954(5) 0.7270(3) 0.3014(2) 0.0476(12) Uani 1 1 d . . . . .
F6 F 0.7133(5) 0.8663(3) 0.3872(3) 0.0500(13) Uani 1 1 d . . . . .
O1 O 1.1024(5) 0.4823(4) 0.2667(3) 0.0378(13) Uani 1 1 d . . . . .
F8 F 0.4734(5) 0.8871(3) 0.4093(3) 0.0516(13) Uani 1 1 d . . . . .
F10 F 0.3788(4) 0.9307(4) 0.3407(4) 0.0637(17) Uani 1 1 d . . . . .
F12 F 0.4703(6) 1.0207(3) 0.4316(3) 0.0587(15) Uani 1 1 d . . . . .
F14 F 0.7106(5) 1.0389(4) 0.2900(3) 0.0491(12) Uani 1 1 d . . . . .
F16 F 0.3608(5) 1.0640(3) 0.2047(3) 0.0555(14) Uani 1 1 d . . . . .
F18 F 0.6823(5) 1.1046(3) 0.3925(3) 0.0533(14) Uani 1 1 d . . . . .
F20 F 0.3669(6) 0.8831(4) 0.0148(3) 0.0582(14) Uani 1 1 d . . . . .
F22 F 0.2485(5) 0.9446(4) 0.1935(3) 0.0645(17) Uani 1 1 d . . . . .
O4 O 0.7281(5) 0.5794(3) 0.2749(3) 0.0399(13) Uani 1 1 d . . . . .
F24 F 0.2280(5) 0.6758(5) 0.1179(3) 0.0695(18) Uani 1 1 d . . . . .
F26 F 0.4154(8) 0.5976(3) 0.2536(3) 0.0739(19) Uani 1 1 d . . . . .
O6 O 0.5917(6) 0.8890(4) 0.2882(3) 0.0450(15) Uani 1 1 d . . . . .
F28 F 0.5734(5) 0.6966(4) 0.2671(3) 0.0604(15) Uani 1 1 d . . . . .
O3 O 0.4846(6) 0.9177(4) 0.1805(3) 0.0435(14) Uani 1 1 d . . . . .
F30 F 0.4649(7) 0.8086(4) 0.0563(3) 0.0637(16) Uani 1 1 d . . . . .
F32 F 0.4784(7) 1.0470(4) 0.0813(3) 0.0737(19) Uani 1 1 d . . . . .
F34 F 0.8263(5) 0.9723(5) 0.3717(4) 0.072 Uani 1 1 d . . . . .
F36 F 0.1988(5) 0.6365(5) 0.2021(3) 0.080(2) Uani 1 1 d . . . . .
F38 F 0.4394(6) 0.6161(5) 0.0690(3) 0.0737(19) Uani 1 1 d . . . . .
F40 F 0.5961(5) 1.0601(4) 0.1677(4) 0.0721(19) Uani 1 1 d . . . . .
F42 F 0.7106(6) 0.9928(4) 0.4559(3) 0.0596(15) Uani 1 1 d . . . . .
F44 F 0.3443(7) 0.5359(3) 0.1188(4) 0.0729(19) Uani 1 1 d . . . . .
F45 F 0.2730(6) 0.8220(4) 0.0793(3) 0.0740(19) Uani 1 1 d . . . . .
F23 F 0.2566(6) 0.7703(5) 0.2163(3) 0.079(2) Uani 1 1 d . . . . .
F3 F 0.6135(6) 0.9608(5) 0.0746(4) 0.0741(19) Uani 1 1 d . . . . .
F25 F 0.2447(5) 0.9947(5) 0.1139(4) 0.076(2) Uani 1 1 d . . . . .
F13 F 0.5436(7) 0.5764(5) 0.1383(4) 0.083(2) Uani 1 1 d . . . . .
O2 O 0.4854(7) 0.7494(4) 0.1768(3) 0.0571(19) Uani 1 1 d . . . . .
C1 C 0.7698(6) 0.7336(4) 0.4996(4) 0.0241(14) Uani 1 1 d . . . . .
C4 C 0.6270(7) 0.6990(5) 0.4945(4) 0.0285(16) Uani 1 1 d . . . . .
C6 C 0.7552(7) 0.5154(5) 0.2682(4) 0.0278(15) Uani 1 1 d . . . . .
C8 C 0.8622(7) 0.7851(4) 0.5547(3) 0.0247(14) Uani 1 1 d . . . . .
O5 O 0.7069(5) 0.8484(6) 0.1671(3) 0.063 Uani 1 1 d . . . . .
C10 C 0.7229(6) 0.2666(4) 0.1687(3) 0.0240(14) Uani 1 1 d . . . . .
H10 H 0.697686 0.218107 0.179272 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7183(7) 0.3875(4) 0.1473(3) 0.0258(15) Uani 1 1 d . . . . .
H12 H 0.690158 0.434324 0.141672 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9818(7) 0.7933(4) 0.5285(4) 0.0264(15) Uani 1 1 d . . . . .
C16 C 0.9997(7) 0.4522(5) 0.2623(4) 0.0295(16) Uani 1 1 d . . . . .
C18 C 0.8482(7) 0.2912(4) 0.1517(4) 0.0262(15) Uani 1 1 d . . . . .
C20 C 0.4968(7) 0.3157(4) 0.1696(4) 0.0274(15) Uani 1 1 d . . . . .
C22 C 0.9704(6) 0.7505(4) 0.4580(4) 0.0250(14) Uani 1 1 d . . . . .
C24 C 0.9454(7) 0.2296(5) 0.1398(4) 0.0369(19) Uani 1 1 d . . . . .
C26 C 0.6034(7) 0.9545(4) 0.3472(3) 0.0258(15) Uani 1 1 d . . . . .
C28 C 0.4130(7) 0.6832(4) 0.1842(4) 0.0294(16) Uani 1 1 d . . . . .
C30 C 0.6414(6) 0.3265(4) 0.1674(4) 0.0247(14) Uani 1 1 d . . . . .
C32 C 0.4523(7) 0.2637(5) 0.2132(4) 0.0333(17) Uani 1 1 d . . . . .
H32A H 0.486777 0.211622 0.199121 0.050 Uiso 1 1 calc R U . . .
H32B H 0.361126 0.251075 0.208957 0.050 Uiso 1 1 calc R U . . .
H32C H 0.480898 0.295702 0.258810 0.050 Uiso 1 1 calc R U . . .
C34 C 0.8486(7) 0.8331(4) 0.6290(4) 0.0268(15) Uani 1 1 d . . . . .
C36 C 0.8448(6) 0.3686(4) 0.1366(3) 0.0258(15) Uani 1 1 d . . . . .
C38 C 0.6048(7) 0.6263(5) 0.5227(5) 0.0391(19) Uani 1 1 d . . . . .
H38A H 0.648200 0.581045 0.497727 0.059 Uiso 1 1 calc R U . . .
H38B H 0.515398 0.605546 0.519450 0.059 Uiso 1 1 calc R U . . .
H38C H 0.636952 0.646987 0.568587 0.059 Uiso 1 1 calc R U . . .
C40 C 0.8372(6) 0.7143(4) 0.4414(3) 0.0231(14) Uani 1 1 d . . . . .
C42 C 0.7684(8) 0.7804(5) 0.6642(4) 0.0377(18) Uani 1 1 d . . . . .
H42A H 0.799443 0.727607 0.656388 0.057 Uiso 1 1 calc R U . . .
H42B H 0.681267 0.769078 0.647092 0.057 Uiso 1 1 calc R U . . .
H42C H 0.774569 0.811544 0.711239 0.057 Uiso 1 1 calc R U . . .
F27 F 0.8210(9) 0.7899(8) 0.2472(6) 0.0847(13) Uani 0.746(7) 1 d . U P A 1
C44 C 0.9289(7) 0.4192(5) 0.1011(4) 0.0356(18) Uani 1 1 d . . . . .
C46 C 1.0654(7) 0.7665(5) 0.4096(4) 0.0278(15) Uani 1 1 d . . . . .
C48 C 0.6300(7) 1.0419(5) 0.3371(4) 0.0329(17) Uani 1 1 d . . . . .
C50 C 0.4793(8) 0.9482(5) 0.3822(5) 0.040(2) Uani 1 1 d . . . . .
C52 C 0.5733(7) 0.6629(6) 0.4221(4) 0.0377(18) Uani 1 1 d . . . . .
H52A H 0.590817 0.705659 0.401992 0.057 Uiso 1 1 calc R U . . .
H52B H 0.483127 0.645748 0.420287 0.057 Uiso 1 1 calc R U . . .
H52C H 0.612252 0.614660 0.398481 0.057 Uiso 1 1 calc R U . . .
C54 C 0.8154(11) 0.8217(11) 0.1473(7) 0.0816(14) Uani 1 1 d . . . . .
C27 C 1.2022(7) 0.7814(5) 0.4395(4) 0.0350(18) Uani 1 1 d . . . . .
H27A H 1.217498 0.833890 0.476618 0.052 Uiso 1 1 calc R U . . .
H27B H 1.260162 0.784170 0.406331 0.052 Uiso 1 1 calc R U . . .
H27C H 1.214758 0.735395 0.454344 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4489(8) 0.6745(5) 0.2523(4) 0.0374(18) Uani 1 1 d . . . . .
C29 C 0.9824(8) 0.8603(5) 0.6680(4) 0.0389(18) Uani 1 1 d . . . . .
H29A H 0.973169 0.888731 0.714439 0.058 Uiso 1 1 calc R U . . .
H29B H 1.034965 0.898186 0.651033 0.058 Uiso 1 1 calc R U . . .
H29C H 1.021114 0.810860 0.662520 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4334(7) 0.9410(5) 0.1327(4) 0.0275(15) Uani 1 1 d . . . . .
F7 F 0.6823(9) 0.7263(7) 0.0540(5) 0.082(3) Uani 0.746(7) 1 d . U P A 1
F29 F 0.8781(9) 0.7081(6) 0.0559(5) 0.075(3) Uani 0.746(7) 1 d . U P A 1
C31 C 0.5496(7) 0.7690(6) 0.5301(5) 0.043(2) Uani 1 1 d . . . . .
H31A H 0.582290 0.795928 0.575712 0.064 Uiso 1 1 calc R U . . .
H31B H 0.462124 0.744322 0.528248 0.064 Uiso 1 1 calc R U . . .
H31C H 0.556007 0.810439 0.508409 0.064 Uiso 1 1 calc R U . . .
C2 C 0.9541(8) 0.1905(6) 0.0638(5) 0.047(2) Uani 1 1 d . . . . .
H2A H 0.872431 0.159945 0.043020 0.071 Uiso 1 1 calc R U . . .
H2B H 1.015141 0.152247 0.054818 0.071 Uiso 1 1 calc R U . . .
H2C H 0.980133 0.234994 0.046329 0.071 Uiso 1 1 calc R U . . .
C33 C 0.4500(7) 0.4003(6) 0.1944(5) 0.043(2) Uani 1 1 d . . . . .
H33A H 0.483081 0.430778 0.239588 0.065 Uiso 1 1 calc R U . . .
H33B H 0.358756 0.390923 0.192340 0.065 Uiso 1 1 calc R U . . .
H33C H 0.478289 0.432847 0.166921 0.065 Uiso 1 1 calc R U . . .
C17 C 0.9183(9) 0.5154(5) 0.1293(5) 0.044(2) Uani 1 1 d . . . . .
H17A H 0.831921 0.522605 0.122580 0.067 Uiso 1 1 calc R U . . .
H17B H 0.972591 0.545429 0.106759 0.067 Uiso 1 1 calc R U . . .
H17C H 0.943817 0.537661 0.176136 0.067 Uiso 1 1 calc R U . . .
C35 C 0.7975(9) 0.9146(5) 0.6355(5) 0.044(2) Uani 1 1 d . . . . .
H35A H 0.718361 0.901125 0.609005 0.066 Uiso 1 1 calc R U . . .
H35B H 0.857675 0.950612 0.620256 0.066 Uiso 1 1 calc R U . . .
H35C H 0.784215 0.943600 0.681302 0.066 Uiso 1 1 calc R U . . .
C9 C 0.2711(8) 0.6915(6) 0.1796(5) 0.046(2) Uani 1 1 d . . . . .
F15 F 0.8321(13) 0.8658(11) 0.0538(7) 0.103(4) Uani 0.746(7) 1 d . U P A 1
C37 C 0.4428(8) 0.2657(6) 0.0967(5) 0.043(2) Uani 1 1 d . . . . .
H37A H 0.469174 0.298508 0.069119 0.065 Uiso 1 1 calc R U . . .
H37B H 0.351701 0.255150 0.094994 0.065 Uiso 1 1 calc R U . . .
H37C H 0.474290 0.212573 0.080888 0.065 Uiso 1 1 calc R U . . .
F31 F 1.0114(7) 0.8642(6) 0.1067(6) 0.086(3) Uani 0.746(7) 1 d . U P A 1
C19 C 1.0781(7) 0.2688(6) 0.1748(5) 0.046(2) Uani 1 1 d . . . . .
H19A H 1.112384 0.315035 0.160722 0.069 Uiso 1 1 calc R U . . .
H19B H 1.132719 0.226413 0.163477 0.069 Uiso 1 1 calc R U . . .
H19C H 1.072198 0.289546 0.222172 0.069 Uiso 1 1 calc R U . . .
C39 C 0.8711(9) 0.3842(7) 0.0278(4) 0.051(2) Uani 1 1 d . . . . .
H39A H 0.876156 0.324718 0.008692 0.076 Uiso 1 1 calc R U . . .
H39B H 0.917748 0.414207 0.002576 0.076 Uiso 1 1 calc R U . . .
H39C H 0.783783 0.392035 0.026720 0.076 Uiso 1 1 calc R U . . .
C5 C 0.7143(8) 0.9473(6) 0.3918(5) 0.043 Uani 1 1 d . . . . .
C41 C 0.5303(9) 1.0035(7) 0.1135(6) 0.056(3) Uani 1 1 d . . . . .
C21 C 0.4351(10) 0.6026(7) 0.1255(5) 0.057(3) Uani 1 1 d . . . . .
C43 C 1.0476(8) 0.6939(6) 0.3425(4) 0.043(2) Uani 1 1 d . . . . .
H43A H 1.060920 0.642246 0.348879 0.064 Uiso 1 1 calc R U . . .
H43B H 1.107834 0.706882 0.313265 0.064 Uiso 1 1 calc R U . . .
H43C H 0.962911 0.687022 0.323112 0.064 Uiso 1 1 calc R U . . .
C11 C 0.3201(8) 0.9869(6) 0.1623(5) 0.044(2) Uani 1 1 d . . . . .
C45 C 0.9008(8) 0.1569(5) 0.1648(5) 0.046(2) Uani 1 1 d . . . . .
H45A H 0.877603 0.179557 0.209729 0.068 Uiso 1 1 calc R U . . .
H45B H 0.968260 0.124523 0.163382 0.068 Uiso 1 1 calc R U . . .
H45C H 0.828530 0.120834 0.136866 0.068 Uiso 1 1 calc R U . . .
C23 C 1.0690(8) 0.4135(6) 0.1005(4) 0.045(2) Uani 1 1 d . . . . .
H23A H 1.108665 0.441162 0.144781 0.067 Uiso 1 1 calc R U . . .
H23B H 1.107425 0.440877 0.071457 0.067 Uiso 1 1 calc R U . . .
H23C H 1.079917 0.354858 0.084854 0.067 Uiso 1 1 calc R U . . .
C47 C 0.3822(9) 0.8632(6) 0.0711(4) 0.045(2) Uani 1 1 d . . . . .
F2 F 0.9811(9) 0.7651(9) 0.1863(5) 0.0854(13) Uani 0.746(7) 1 d . . P A 1
C3 C 1.0412(9) 0.8489(6) 0.3986(5) 0.046(2) Uani 1 1 d . . . . .
H3A H 0.955109 0.841617 0.380827 0.069 Uiso 1 1 calc R U . . .
H3B H 1.098451 0.860885 0.367737 0.069 Uiso 1 1 calc R U . . .
H3C H 1.054947 0.895400 0.440247 0.069 Uiso 1 1 calc R U . . .
F33 F 0.7459(11) 0.6767(6) 0.1244(8) 0.110(3) Uani 0.746(7) 1 d . U P A 1
F17 F 0.9559(9) 0.9021(7) 0.2402(6) 0.0890(14) Uani 0.746(7) 1 d D U P A 1
F35 F 0.8993(10) 0.9608(7) 0.1518(8) 0.108(4) Uani 0.746(7) 1 d . U P A 1
C49 C 0.8951(10) 0.8209(9) 0.2081(7) 0.0831(12) Uani 1 1 d D . . . .
C25 C 0.8948(18) 0.8842(14) 0.1170(15) 0.086(5) Uani 0.746(7) 1 d . U P A 1
C51 C 0.7793(15) 0.7372(9) 0.0886(12) 0.074(3) Uani 0.746(7) 1 d . U P A 1
F9 F 0.846(3) 0.7600(16) 0.2317(15) 0.0830(13) Uani 0.254(7) 1 d D U P A 2
F37 F 0.763(4) 0.741(3) 0.039(2) 0.115(10) Uani 0.254(7) 1 d . U P A 2
F19 F 0.957(3) 0.754(2) 0.0716(17) 0.092(8) Uani 0.254(7) 1 d . U P A 2
F39 F 0.825(3) 0.904(2) 0.080(2) 0.082(3) Uani 0.254(7) 1 d . U P A 2
F5 F 0.986(3) 0.9310(19) 0.1457(19) 0.082(3) Uani 0.254(7) 1 d . U P A 2
F41 F 1.0189(18) 0.819(2) 0.2056(16) 0.0832(14) Uani 0.254(7) 1 d D . P A 2
F21 F 0.842(4) 0.679(2) 0.114(2) 0.114(6) Uani 0.254(7) 1 d . U P A 2
F43 F 0.909(3) 0.8955(15) 0.2620(13) 0.0835(15) Uani 0.254(7) 1 d D U P A 2
F11 F 0.815(2) 0.9709(17) 0.1773(18) 0.081(3) Uani 0.254(7) 1 d . U P A 2
C13 C 0.866(6) 0.899(5) 0.139(4) 0.081(3) Uani 0.254(7) 1 d . U P A 2
C53 C 0.842(5) 0.746(3) 0.093(4) 0.076(6) Uani 0.254(7) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ta01 P1 2.6157(18) . ?
Ta01 P4 2.675(2) . ?
Ta01 P2 2.655(2) . ?
Ta01 P3 2.607(2) . ?
Ta01 C6 2.099(7) . ?
Ta01 C10 2.374(6) . ?
Ta01 C12 2.417(7) . ?
Ta01 C16 2.108(7) . ?
Ta01 C18 2.409(7) . ?
Ta01 C30 2.404(7) . ?
Ta01 C36 2.459(7) . ?
Sb1 I1 2.8867(7) . ?
Sb1 P1 2.7724(18) . ?
Sb1 C14 2.616(7) . ?
Sb1 C22 2.360(7) . ?
Sb1 C40 2.447(7) . ?
P1 P4 2.157(3) . ?
P1 P2 2.154(3) . ?
P4 P3 2.170(3) . ?
Al1 O6 1.711(6) . ?
Al1 O3 1.719(6) . ?
Al1 O2 1.705(6) . ?
Al1 O5 1.691(6) . ?
P2 P3 2.165(3) . ?
F1 C48 1.333(9) . ?
F4 C7 1.325(10) . ?
F6 C5 1.341(11) . ?
O1 C16 1.127(9) . ?
F8 C50 1.341(11) . ?
F10 C50 1.310(11) . ?
F12 C50 1.338(9) . ?
F14 C48 1.332(10) . ?
F16 C11 1.316(11) . ?
F18 C48 1.338(9) . ?
F20 C47 1.369(11) . ?
F22 C11 1.317(11) . ?
O4 C6 1.124(9) . ?
F24 C9 1.314(11) . ?
F26 C7 1.311(10) . ?
O6 C26 1.356(9) . ?
F28 C7 1.327(10) . ?
O3 C15 1.347(9) . ?
F30 C47 1.333(11) . ?
F32 C41 1.329(13) . ?
F34 C5 1.339(10) . ?
F36 C9 1.345(12) . ?
F38 C21 1.307(13) . ?
F40 C41 1.332(13) . ?
F42 C5 1.331(11) . ?
F44 C21 1.344(13) . ?
F45 C47 1.317(11) . ?
F23 C9 1.333(12) . ?
F3 C41 1.345(12) . ?
F25 C11 1.352(12) . ?
F13 C21 1.350(13) . ?
O2 C28 1.327(9) . ?
C1 C4 1.538(10) . ?
C1 C8 1.459(10) . ?
C1 C40 1.416(10) . ?
C4 C38 1.537(11) . ?
C4 C52 1.523(11) . ?
C4 C31 1.536(11) . ?
C8 C14 1.413(10) . ?
C8 C34 1.540(9) . ?
O5 C54 1.328(13) . ?
C10 H10 0.9300 . ?
C10 C18 1.435(10) . ?
C10 C30 1.433(10) . ?
C12 H12 0.9300 . ?
C12 C30 1.414(10) . ?
C12 C36 1.435(10) . ?
C14 C22 1.429(10) . ?
C18 C24 1.539(11) . ?
C18 C36 1.458(11) . ?
C20 C30 1.530(10) . ?
C20 C32 1.525(10) . ?
C20 C33 1.511(11) . ?
C20 C37 1.552(11) . ?
C22 C40 1.449(10) . ?
C22 C46 1.526(10) . ?
C24 C2 1.546(12) . ?
C24 C19 1.533(11) . ?
C24 C45 1.522(13) . ?
C26 C48 1.555(11) . ?
C26 C50 1.543(11) . ?
C26 C5 1.548(12) . ?
C28 C7 1.560(11) . ?
C28 C9 1.543(12) . ?
C28 C21 1.561(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 C42 1.538(10) . ?
C34 C29 1.563(11) . ?
C34 C35 1.520(11) . ?
C36 C44 1.539(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
F27 C49 1.345(18) . ?
C44 C17 1.557(12) . ?
C44 C39 1.554(12) . ?
C44 C23 1.510(12) . ?
C46 C27 1.532(11) . ?
C46 C43 1.528(11) . ?
C46 C3 1.549(11) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 C49 1.543(19) . ?
C54 C25 1.58(3) . ?
C54 C51 1.54(2) . ?
C54 C13 1.42(7) . ?
C54 C53 1.48(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C15 C41 1.537(12) . ?
C15 C11 1.560(12) . ?
C15 C47 1.535(12) . ?
F7 C51 1.21(2) . ?
F29 C51 1.336(18) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
F15 C25 1.41(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
F31 C25 1.34(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
F2 C49 1.385(15) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
F33 C51 1.49(2) . ?
F17 C49 1.366(14) . ?
F35 C25 1.25(3) . ?
C49 F9 1.344(18) . ?
C49 F41 1.328(17) . ?
C49 F43 1.377(18) . ?
F37 C53 1.38(8) . ?
F19 C53 1.31(6) . ?
F39 C13 1.36(9) . ?
F5 C13 1.30(7) . ?
F21 C53 1.37(7) . ?
F11 C13 1.40(8) . ?

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
P1 Ta01 P4 48.10(6) . . ?
P1 Ta01 P2 48.22(6) . . ?
P2 Ta01 P4 73.02(7) . . ?
P3 Ta01 P1 68.43(6) . . ?
P3 Ta01 P4 48.49(6) . . ?
P3 Ta01 P2 48.58(7) . . ?
C6 Ta01 P1 75.4(2) . . ?
C6 Ta01 P4 122.9(2) . . ?
C6 Ta01 P2 75.3(2) . . ?
C6 Ta01 P3 123.9(2) . . ?
C6 Ta01 C10 125.8(3) . . ?
C6 Ta01 C12 74.0(3) . . ?
C6 Ta01 C16 88.9(3) . . ?
C6 Ta01 C18 127.6(3) . . ?
C6 Ta01 C30 91.5(3) . . ?
C6 Ta01 C36 93.4(3) . . ?
C10 Ta01 P1 147.53(18) . . ?
C10 Ta01 P4 108.95(18) . . ?
C10 Ta01 P2 108.63(17) . . ?
C10 Ta01 P3 79.10(18) . . ?
C10 Ta01 C12 56.1(2) . . ?
C10 Ta01 C18 34.9(2) . . ?
C10 Ta01 C30 34.9(2) . . ?
C10 Ta01 C36 57.2(2) . . ?
C12 Ta01 P1 149.05(18) . . ?
C12 Ta01 P4 162.85(18) . . ?
C12 Ta01 P2 117.80(18) . . ?
C12 Ta01 P3 127.19(17) . . ?
C12 Ta01 C36 34.2(2) . . ?
C16 Ta01 P1 77.5(2) . . ?
C16 Ta01 P4 73.3(2) . . ?
C16 Ta01 P2 125.5(2) . . ?
C16 Ta01 P3 121.6(2) . . ?
C16 Ta01 C10 122.3(2) . . ?
C16 Ta01 C12 106.4(3) . . ?
C16 Ta01 C18 87.7(3) . . ?
C16 Ta01 C30 137.1(3) . . ?
C16 Ta01 C36 79.0(2) . . ?
C18 Ta01 P1 152.78(18) . . ?
C18 Ta01 P4 105.92(19) . . ?
C18 Ta01 P2 142.54(17) . . ?
C18 Ta01 P3 101.73(19) . . ?
C18 Ta01 C12 57.2(2) . . ?
C18 Ta01 C36 34.8(3) . . ?
C30 Ta01 P1 143.57(17) . . ?
C30 Ta01 P4 137.55(17) . . ?
C30 Ta01 P2 95.82(17) . . ?
C30 Ta01 P3 93.10(17) . . ?
C30 Ta01 C12 34.1(2) . . ?
C30 Ta01 C18 58.9(2) . . ?
C30 Ta01 C36 58.1(2) . . ?
C36 Ta01 P1 154.10(15) . . ?
C36 Ta01 P4 132.86(18) . . ?
C36 Ta01 P2 151.76(17) . . ?
C36 Ta01 P3 134.82(17) . . ?
P1 Sb1 I1 77.82(4) . . ?
C14 Sb1 I1 116.52(15) . . ?
C14 Sb1 P1 144.45(17) . . ?
C22 Sb1 I1 107.94(17) . . ?
C22 Sb1 P1 113.41(18) . . ?
C22 Sb1 C14 32.9(2) . . ?
C22 Sb1 C40 35.0(2) . . ?
C40 Sb1 I1 132.59(16) . . ?
C40 Sb1 P1 92.15(17) . . ?
C40 Sb1 C14 53.6(2) . . ?
Ta01 P1 Sb1 150.32(8) . . ?
P4 P1 Ta01 67.40(7) . . ?
P4 P1 Sb1 127.14(10) . . ?
P2 P1 Ta01 66.85(7) . . ?
P2 P1 Sb1 128.38(10) . . ?
P2 P1 P4 94.75(10) . . ?
P1 P4 Ta01 64.51(7) . . ?
P1 P4 P3 85.49(10) . . ?
P3 P4 Ta01 64.11(7) . . ?
O6 Al1 O3 107.6(3) . . ?
O2 Al1 O6 110.2(3) . . ?
O2 Al1 O3 111.2(3) . . ?
O5 Al1 O6 111.1(3) . . ?
O5 Al1 O3 108.7(4) . . ?
O5 Al1 O2 108.1(4) . . ?
P1 P2 Ta01 64.93(7) . . ?
P1 P2 P3 85.69(10) . . ?
P3 P2 Ta01 64.55(7) . . ?
P4 P3 Ta01 67.40(7) . . ?
P2 P3 Ta01 66.87(8) . . ?
P2 P3 P4 94.05(10) . . ?
C26 O6 Al1 150.5(6) . . ?
C15 O3 Al1 149.8(5) . . ?
C28 O2 Al1 154.8(6) . . ?
C8 C1 C4 134.0(6) . . ?
C40 C1 C4 119.6(6) . . ?
C40 C1 C8 106.4(6) . . ?
C1 C4 C38 110.4(6) . . ?
C1 C4 C31 112.0(6) . . ?
C38 C4 C31 110.3(7) . . ?
C52 C4 C1 110.8(6) . . ?
C52 C4 C38 107.2(7) . . ?
C52 C4 C31 105.9(7) . . ?
O4 C6 Ta01 179.1(7) . . ?
C1 C8 C34 132.5(6) . . ?
C14 C8 C1 107.7(6) . . ?
C14 C8 C34 119.6(6) . . ?
C54 O5 Al1 157.6(10) . . ?
Ta01 C10 H10 119.6 . . ?
C18 C10 Ta01 73.9(4) . . ?
C18 C10 H10 124.4 . . ?
C30 C10 Ta01 73.7(4) . . ?
C30 C10 H10 124.4 . . ?
C30 C10 C18 111.3(6) . . ?
Ta01 C12 H12 120.6 . . ?
C30 C12 Ta01 72.5(4) . . ?
C30 C12 H12 124.0 . . ?
C30 C12 C36 112.0(7) . . ?
C36 C12 Ta01 74.5(4) . . ?
C36 C12 H12 124.0 . . ?
C8 C14 Sb1 85.2(4) . . ?
C8 C14 C22 110.3(6) . . ?
C22 C14 Sb1 63.7(4) . . ?
O1 C16 Ta01 179.7(8) . . ?
C10 C18 Ta01 71.2(4) . . ?
C10 C18 C24 119.9(6) . . ?
C10 C18 C36 106.2(6) . . ?
C24 C18 Ta01 128.5(5) . . ?
C36 C18 Ta01 74.5(4) . . ?
C36 C18 C24 132.7(7) . . ?
C30 C20 C37 105.4(6) . . ?
C32 C20 C30 111.0(6) . . ?
C32 C20 C37 109.0(6) . . ?
C33 C20 C30 111.9(6) . . ?
C33 C20 C32 109.7(7) . . ?
C33 C20 C37 109.8(7) . . ?
C14 C22 Sb1 83.5(4) . . ?
C14 C22 C40 105.3(6) . . ?
C14 C22 C46 125.5(6) . . ?
C40 C22 Sb1 75.8(4) . . ?
C40 C22 C46 126.0(6) . . ?
C46 C22 Sb1 122.9(5) . . ?
C18 C24 C2 107.5(7) . . ?
C19 C24 C18 115.3(7) . . ?
C19 C24 C2 110.2(7) . . ?
C45 C24 C18 111.0(6) . . ?
C45 C24 C2 107.4(7) . . ?
C45 C24 C19 105.2(8) . . ?
O6 C26 C48 111.5(6) . . ?
O6 C26 C50 108.8(6) . . ?
O6 C26 C5 109.2(6) . . ?
C50 C26 C48 109.6(6) . . ?
C50 C26 C5 108.7(7) . . ?
C5 C26 C48 109.0(6) . . ?
O2 C28 C7 110.7(6) . . ?
O2 C28 C9 110.8(7) . . ?
O2 C28 C21 107.2(7) . . ?
C7 C28 C21 110.3(7) . . ?
C9 C28 C7 109.6(7) . . ?
C9 C28 C21 108.2(7) . . ?
C10 C30 Ta01 71.4(4) . . ?
C10 C30 C20 127.5(6) . . ?
C12 C30 Ta01 73.4(4) . . ?
C12 C30 C10 104.6(6) . . ?
C12 C30 C20 126.3(7) . . ?
C20 C30 Ta01 130.6(5) . . ?
C20 C32 H32A 109.5 . . ?
C20 C32 H32B 109.5 . . ?
C20 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 C34 C42 114.5(6) . . ?
C8 C34 C29 109.8(6) . . ?
C42 C34 C29 105.3(7) . . ?
C35 C34 C8 108.7(6) . . ?
C35 C34 C42 111.7(7) . . ?
C35 C34 C29 106.6(6) . . ?
C12 C36 Ta01 71.3(4) . . ?
C12 C36 C18 105.9(6) . . ?
C12 C36 C44 116.8(7) . . ?
C18 C36 Ta01 70.7(4) . . ?
C18 C36 C44 135.8(7) . . ?
C44 C36 Ta01 132.5(5) . . ?
C4 C38 H38A 109.5 . . ?
C4 C38 H38B 109.5 . . ?
C4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 C40 Sb1 87.0(4) . . ?
C1 C40 C22 110.4(6) . . ?
C22 C40 Sb1 69.2(4) . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C44 C17 111.3(7) . . ?
C36 C44 C39 104.7(6) . . ?
C39 C44 C17 107.2(8) . . ?
C23 C44 C36 118.2(7) . . ?
C23 C44 C17 106.7(7) . . ?
C23 C44 C39 108.1(7) . . ?
C22 C46 C27 111.0(6) . . ?
C22 C46 C43 112.0(6) . . ?
C22 C46 C3 106.8(6) . . ?
C27 C46 C3 107.9(6) . . ?
C43 C46 C27 110.1(6) . . ?
C43 C46 C3 108.8(7) . . ?
F1 C48 F18 107.2(6) . . ?
F1 C48 C26 112.0(6) . . ?
F14 C48 F1 107.6(7) . . ?
F14 C48 F18 107.0(6) . . ?
F14 C48 C26 110.4(6) . . ?
F18 C48 C26 112.4(7) . . ?
F8 C50 C26 110.7(7) . . ?
F10 C50 F8 108.1(7) . . ?
F10 C50 F12 107.1(7) . . ?
F10 C50 C26 111.6(8) . . ?
F12 C50 F8 106.9(7) . . ?
F12 C50 C26 112.1(6) . . ?
C4 C52 H52A 109.5 . . ?
C4 C52 H52B 109.5 . . ?
C4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5 C54 C49 109.0(10) . . ?
O5 C54 C25 110.4(14) . . ?
O5 C54 C51 106.4(11) . . ?
O5 C54 C13 93(3) . . ?
O5 C54 C53 132(2) . . ?
C49 C54 C25 107.9(14) . . ?
C51 C54 C49 117.8(15) . . ?
C51 C54 C25 105.3(15) . . ?
C13 C54 C49 104(4) . . ?
C13 C54 C53 113(4) . . ?
C53 C54 C49 103(3) . . ?
C46 C27 H27A 109.5 . . ?
C46 C27 H27B 109.5 . . ?
C46 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F4 C7 F28 106.0(7) . . ?
F4 C7 C28 111.1(7) . . ?
F26 C7 F4 107.5(7) . . ?
F26 C7 F28 108.4(8) . . ?
F26 C7 C28 113.5(7) . . ?
F28 C7 C28 110.1(7) . . ?
C34 C29 H29A 109.5 . . ?
C34 C29 H29B 109.5 . . ?
C34 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C15 C41 111.0(7) . . ?
O3 C15 C11 106.9(7) . . ?
O3 C15 C47 111.2(7) . . ?
C41 C15 C11 108.5(7) . . ?
C47 C15 C41 110.5(7) . . ?
C47 C15 C11 108.7(6) . . ?
C4 C31 H31A 109.5 . . ?
C4 C31 H31B 109.5 . . ?
C4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C2 H2A 109.5 . . ?
C24 C2 H2B 109.5 . . ?
C24 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C20 C33 H33A 109.5 . . ?
C20 C33 H33B 109.5 . . ?
C20 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C44 C17 H17A 109.5 . . ?
C44 C17 H17B 109.5 . . ?
C44 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F24 C9 F36 107.0(7) . . ?
F24 C9 F23 108.9(9) . . ?
F24 C9 C28 111.7(8) . . ?
F36 C9 C28 111.5(8) . . ?
F23 C9 F36 108.7(8) . . ?
F23 C9 C28 109.0(7) . . ?
C20 C37 H37A 109.5 . . ?
C20 C37 H37B 109.5 . . ?
C20 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C19 H19A 109.5 . . ?
C24 C19 H19B 109.5 . . ?
C24 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C44 C39 H39A 109.5 . . ?
C44 C39 H39B 109.5 . . ?
C44 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F6 C5 C26 110.8(7) . . ?
F34 C5 F6 106.2(8) . . ?
F34 C5 C26 110.6(7) . . ?
F42 C5 F6 107.4(7) . . ?
F42 C5 F34 108.4(7) . . ?
F42 C5 C26 113.2(7) . . ?
F32 C41 F40 107.2(9) . . ?
F32 C41 F3 108.3(9) . . ?
F32 C41 C15 113.9(8) . . ?
F40 C41 F3 107.5(8) . . ?
F40 C41 C15 110.3(8) . . ?
F3 C41 C15 109.4(8) . . ?
F38 C21 F44 108.8(9) . . ?
F38 C21 F13 109.4(8) . . ?
F38 C21 C28 111.9(9) . . ?
F44 C21 F13 104.1(9) . . ?
F44 C21 C28 111.6(7) . . ?
F13 C21 C28 110.7(8) . . ?
C46 C43 H43A 109.5 . . ?
C46 C43 H43B 109.5 . . ?
C46 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F16 C11 F22 108.2(8) . . ?
F16 C11 F25 107.3(8) . . ?
F16 C11 C15 111.2(7) . . ?
F22 C11 F25 107.3(7) . . ?
F22 C11 C15 111.5(8) . . ?
F25 C11 C15 111.0(7) . . ?
C24 C45 H45A 109.5 . . ?
C24 C45 H45B 109.5 . . ?
C24 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C23 H23A 109.5 . . ?
C44 C23 H23B 109.5 . . ?
C44 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F20 C47 C15 113.0(7) . . ?
F30 C47 F20 104.6(7) . . ?
F30 C47 C15 110.5(7) . . ?
F45 C47 F20 107.8(8) . . ?
F45 C47 F30 107.7(8) . . ?
F45 C47 C15 112.8(7) . . ?
C46 C3 H3A 109.5 . . ?
C46 C3 H3B 109.5 . . ?
C46 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F27 C49 C54 110.6(10) . . ?
F27 C49 F2 105.4(13) . . ?
F27 C49 F17 113.2(11) . . ?
F2 C49 C54 109.1(10) . . ?
F17 C49 C54 107.3(13) . . ?
F17 C49 F2 111.3(10) . . ?
F9 C49 C54 113.1(17) . . ?
F9 C49 F43 105.2(19) . . ?
F41 C49 C54 120.5(17) . . ?
F41 C49 F9 107(2) . . ?
F41 C49 F43 94.5(19) . . ?
F43 C49 C54 114.5(17) . . ?
F15 C25 C54 104.4(16) . . ?
F31 C25 C54 109.8(18) . . ?
F31 C25 F15 106.9(18) . . ?
F35 C25 C54 113.1(19) . . ?
F35 C25 F15 111(2) . . ?
F35 C25 F31 111.4(17) . . ?
F7 C51 C54 118.7(13) . . ?
F7 C51 F29 115.2(19) . . ?
F7 C51 F33 101.9(13) . . ?
F29 C51 C54 114.1(13) . . ?
F29 C51 F33 102.1(13) . . ?
F33 C51 C54 101.2(17) . . ?
F39 C13 C54 113(6) . . ?
F39 C13 F11 94(5) . . ?
F5 C13 C54 125(6) . . ?
F5 C13 F39 104(5) . . ?
F5 C13 F11 101(6) . . ?
F11 C13 C54 116(5) . . ?
F37 C53 C54 105(4) . . ?
F19 C53 C54 115(4) . . ?
F19 C53 F37 104(6) . . ?
F19 C53 F21 102(4) . . ?
F21 C53 C54 110(5) . . ?
F21 C53 F37 122(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ta01 C10 C18 C24 124.2(7) . . . . ?
Ta01 C10 C18 C36 -66.8(4) . . . . ?
Ta01 C10 C30 C12 66.5(5) . . . . ?
Ta01 C10 C30 C20 -127.4(7) . . . . ?
Ta01 C12 C30 C10 -65.1(5) . . . . ?
Ta01 C12 C30 C20 128.6(7) . . . . ?
Ta01 C12 C36 C18 62.7(5) . . . . ?
Ta01 C12 C36 C44 -128.9(6) . . . . ?
Ta01 C18 C24 C2 -167.5(5) . . . . ?
Ta01 C18 C24 C19 -44.2(11) . . . . ?
Ta01 C18 C24 C45 75.3(8) . . . . ?
Ta01 C18 C36 C12 -63.0(4) . . . . ?
Ta01 C18 C36 C44 131.8(8) . . . . ?
Ta01 C36 C44 C17 -44.0(10) . . . . ?
Ta01 C36 C44 C39 -159.6(6) . . . . ?
Ta01 C36 C44 C23 80.0(9) . . . . ?
Sb1 C14 C22 C40 73.3(4) . . . . ?
Sb1 C14 C22 C46 -126.1(8) . . . . ?
Sb1 C22 C40 C1 78.4(5) . . . . ?
Sb1 C22 C46 C27 -67.9(7) . . . . ?
Sb1 C22 C46 C43 55.6(8) . . . . ?
Sb1 C22 C46 C3 174.7(5) . . . . ?
Al1 O6 C26 C48 -17.5(15) . . . . ?
Al1 O6 C26 C50 103.5(12) . . . . ?
Al1 O6 C26 C5 -138.1(10) . . . . ?
Al1 O3 C15 C41 -89.1(12) . . . . ?
Al1 O3 C15 C11 152.8(9) . . . . ?
Al1 O3 C15 C47 34.3(14) . . . . ?
Al1 O2 C28 C7 -38.0(19) . . . . ?
Al1 O2 C28 C9 83.8(17) . . . . ?
Al1 O2 C28 C21 -158.3(14) . . . . ?
Al1 O5 C54 C49 -55(3) . . . . ?
Al1 O5 C54 C25 -173.6(18) . . . . ?
Al1 O5 C54 C51 73(2) . . . . ?
Al1 O5 C54 C13 -161(4) . . . . ?
Al1 O5 C54 C53 74(5) . . . . ?
O6 Al1 O3 C15 175.2(11) . . . . ?
O6 Al1 O2 C28 16.9(17) . . . . ?
O6 Al1 O5 C54 73(2) . . . . ?
O6 C26 C48 F1 79.9(8) . . . . ?
O6 C26 C48 F14 -40.0(8) . . . . ?
O6 C26 C48 F18 -159.4(6) . . . . ?
O6 C26 C50 F8 76.4(8) . . . . ?
O6 C26 C50 F10 -44.0(9) . . . . ?
O6 C26 C50 F12 -164.2(7) . . . . ?
O6 C26 C5 F6 -41.3(9) . . . . ?
O6 C26 C5 F34 76.2(9) . . . . ?
O6 C26 C5 F42 -161.9(7) . . . . ?
O3 Al1 O6 C26 -24.5(13) . . . . ?
O3 Al1 O2 C28 -102.4(16) . . . . ?
O3 Al1 O5 C54 -168(2) . . . . ?
O3 C15 C41 F32 -162.1(8) . . . . ?
O3 C15 C41 F40 -41.5(11) . . . . ?
O3 C15 C41 F3 76.6(10) . . . . ?
O3 C15 C11 F16 75.1(9) . . . . ?
O3 C15 C11 F22 -45.8(9) . . . . ?
O3 C15 C11 F25 -165.5(7) . . . . ?
O3 C15 C47 F20 -160.5(7) . . . . ?
O3 C15 C47 F30 -43.7(10) . . . . ?
O3 C15 C47 F45 76.8(9) . . . . ?
O2 Al1 O6 C26 -146.0(11) . . . . ?
O2 Al1 O3 C15 -64.0(12) . . . . ?
O2 Al1 O5 C54 -48(2) . . . . ?
O2 C28 C7 F4 81.2(9) . . . . ?
O2 C28 C7 F26 -157.6(8) . . . . ?
O2 C28 C7 F28 -36.0(9) . . . . ?
O2 C28 C9 F24 74.8(9) . . . . ?
O2 C28 C9 F36 -165.5(7) . . . . ?
O2 C28 C9 F23 -45.5(10) . . . . ?
O2 C28 C21 F38 -42.3(11) . . . . ?
O2 C28 C21 F44 -164.5(8) . . . . ?
O2 C28 C21 F13 80.1(10) . . . . ?
C1 C8 C14 Sb1 -58.6(5) . . . . ?
C1 C8 C14 C22 1.1(8) . . . . ?
C1 C8 C34 C42 49.0(11) . . . . ?
C1 C8 C34 C29 167.2(7) . . . . ?
C1 C8 C34 C35 -76.6(10) . . . . ?
C4 C1 C8 C14 177.4(7) . . . . ?
C4 C1 C8 C34 -7.9(14) . . . . ?
C4 C1 C40 Sb1 -111.3(6) . . . . ?
C4 C1 C40 C22 -177.8(6) . . . . ?
C8 C1 C4 C38 -72.3(10) . . . . ?
C8 C1 C4 C52 169.0(8) . . . . ?
C8 C1 C4 C31 51.0(11) . . . . ?
C8 C1 C40 Sb1 67.7(5) . . . . ?
C8 C1 C40 C22 1.2(8) . . . . ?
C8 C14 C22 Sb1 -73.6(6) . . . . ?
C8 C14 C22 C40 -0.4(8) . . . . ?
C8 C14 C22 C46 160.3(7) . . . . ?
O5 Al1 O6 C26 94.3(12) . . . . ?
O5 Al1 O3 C15 54.9(12) . . . . ?
O5 Al1 O2 C28 138.4(16) . . . . ?
O5 C54 C49 F27 42.0(17) . . . . ?
O5 C54 C49 F2 157.5(12) . . . . ?
O5 C54 C49 F17 -81.9(14) . . . . ?
O5 C54 C49 F9 70(2) . . . . ?
O5 C54 C49 F41 -162(2) . . . . ?
O5 C54 C49 F43 -51(2) . . . . ?
O5 C54 C25 F15 -75.1(17) . . . . ?
O5 C54 C25 F31 170.6(15) . . . . ?
O5 C54 C25 F35 46(2) . . . . ?
O5 C54 C51 F7 29(2) . . . . ?
O5 C54 C51 F29 170.1(16) . . . . ?
O5 C54 C51 F33 -81.1(15) . . . . ?
O5 C54 C13 F39 -82(5) . . . . ?
O5 C54 C13 F5 151(7) . . . . ?
O5 C54 C13 F11 25(6) . . . . ?
O5 C54 C53 F37 44(6) . . . . ?
O5 C54 C53 F19 156(3) . . . . ?
O5 C54 C53 F21 -89(5) . . . . ?
C10 C18 C24 C2 103.5(8) . . . . ?
C10 C18 C24 C19 -133.2(8) . . . . ?
C10 C18 C24 C45 -13.7(10) . . . . ?
C10 C18 C36 Ta01 64.6(4) . . . . ?
C10 C18 C36 C12 1.6(7) . . . . ?
C10 C18 C36 C44 -163.6(7) . . . . ?
C12 C36 C44 C17 44.6(9) . . . . ?
C12 C36 C44 C39 -71.0(8) . . . . ?
C12 C36 C44 C23 168.6(7) . . . . ?
C14 C8 C34 C42 -136.7(7) . . . . ?
C14 C8 C34 C29 -18.6(9) . . . . ?
C14 C8 C34 C35 97.6(8) . . . . ?
C14 C22 C40 Sb1 -79.0(5) . . . . ?
C14 C22 C40 C1 -0.5(8) . . . . ?
C14 C22 C46 C27 39.2(10) . . . . ?
C14 C22 C46 C43 162.7(7) . . . . ?
C14 C22 C46 C3 -78.3(9) . . . . ?
C18 C10 C30 Ta01 -64.9(5) . . . . ?
C18 C10 C30 C12 1.6(8) . . . . ?
C18 C10 C30 C20 167.7(7) . . . . ?
C18 C36 C44 C17 -151.5(8) . . . . ?
C18 C36 C44 C39 93.0(10) . . . . ?
C18 C36 C44 C23 -27.4(12) . . . . ?
C24 C18 C36 Ta01 -128.5(8) . . . . ?
C24 C18 C36 C12 168.5(7) . . . . ?
C24 C18 C36 C44 3.3(14) . . . . ?
C30 C10 C18 Ta01 64.8(5) . . . . ?
C30 C10 C18 C24 -170.9(6) . . . . ?
C30 C10 C18 C36 -2.0(8) . . . . ?
C30 C12 C36 Ta01 -63.3(5) . . . . ?
C30 C12 C36 C18 -0.7(8) . . . . ?
C30 C12 C36 C44 167.8(6) . . . . ?
C32 C20 C30 Ta01 -62.9(8) . . . . ?
C32 C20 C30 C10 34.4(10) . . . . ?
C32 C20 C30 C12 -162.4(7) . . . . ?
C34 C8 C14 Sb1 125.9(6) . . . . ?
C34 C8 C14 C22 -174.4(6) . . . . ?
C36 C12 C30 Ta01 64.5(5) . . . . ?
C36 C12 C30 C10 -0.5(8) . . . . ?
C36 C12 C30 C20 -166.9(7) . . . . ?
C36 C18 C24 C2 -62.0(10) . . . . ?
C36 C18 C24 C19 61.3(12) . . . . ?
C36 C18 C24 C45 -179.2(8) . . . . ?
C40 C1 C4 C38 106.3(8) . . . . ?
C40 C1 C4 C52 -12.3(9) . . . . ?
C40 C1 C4 C31 -130.3(7) . . . . ?
C40 C1 C8 C14 -1.4(8) . . . . ?
C40 C1 C8 C34 173.3(7) . . . . ?
C40 C22 C46 C27 -164.1(7) . . . . ?
C40 C22 C46 C43 -40.6(10) . . . . ?
C40 C22 C46 C3 78.5(9) . . . . ?
C46 C22 C40 Sb1 120.5(7) . . . . ?
C46 C22 C40 C1 -161.0(7) . . . . ?
C48 C26 C50 F8 -161.4(6) . . . . ?
C48 C26 C50 F10 78.1(8) . . . . ?
C48 C26 C50 F12 -42.1(10) . . . . ?
C48 C26 C5 F6 -163.3(7) . . . . ?
C48 C26 C5 F34 -45.9(9) . . . . ?
C48 C26 C5 F42 76.0(8) . . . . ?
C50 C26 C48 F1 -40.6(8) . . . . ?
C50 C26 C48 F14 -160.5(6) . . . . ?
C50 C26 C48 F18 80.1(8) . . . . ?
C50 C26 C5 F6 77.2(8) . . . . ?
C50 C26 C5 F34 -165.3(7) . . . . ?
C50 C26 C5 F42 -43.5(9) . . . . ?
C7 C28 C9 F24 -162.7(7) . . . . ?
C7 C28 C9 F36 -43.1(9) . . . . ?
C7 C28 C9 F23 76.9(9) . . . . ?
C7 C28 C21 F38 -162.9(8) . . . . ?
C7 C28 C21 F44 74.9(10) . . . . ?
C7 C28 C21 F13 -40.5(11) . . . . ?
C33 C20 C30 Ta01 60.0(9) . . . . ?
C33 C20 C30 C10 157.3(8) . . . . ?
C33 C20 C30 C12 -39.4(10) . . . . ?
C9 C28 C7 F4 -41.4(9) . . . . ?
C9 C28 C7 F26 79.9(9) . . . . ?
C9 C28 C7 F28 -158.5(7) . . . . ?
C9 C28 C21 F38 77.2(10) . . . . ?
C9 C28 C21 F44 -45.0(11) . . . . ?
C9 C28 C21 F13 -160.4(8) . . . . ?
C37 C20 C30 Ta01 179.3(5) . . . . ?
C37 C20 C30 C10 -83.4(9) . . . . ?
C37 C20 C30 C12 79.8(9) . . . . ?
C5 C26 C48 F1 -159.5(7) . . . . ?
C5 C26 C48 F14 80.6(8) . . . . ?
C5 C26 C48 F18 -38.8(9) . . . . ?
C5 C26 C50 F8 -42.3(9) . . . . ?
C5 C26 C50 F10 -162.8(7) . . . . ?
C5 C26 C50 F12 77.0(9) . . . . ?
C41 C15 C11 F16 -44.6(10) . . . . ?
C41 C15 C11 F22 -165.5(8) . . . . ?
C41 C15 C11 F25 74.8(9) . . . . ?
C41 C15 C47 F20 -36.8(10) . . . . ?
C41 C15 C47 F30 80.0(9) . . . . ?
C41 C15 C47 F45 -159.5(8) . . . . ?
C21 C28 C7 F4 -160.4(7) . . . . ?
C21 C28 C7 F26 -39.1(10) . . . . ?
C21 C28 C7 F28 82.5(8) . . . . ?
C21 C28 C9 F24 -42.4(11) . . . . ?
C21 C28 C9 F36 77.2(9) . . . . ?
C21 C28 C9 F23 -162.8(8) . . . . ?
C11 C15 C41 F32 -45.0(11) . . . . ?
C11 C15 C41 F40 75.6(10) . . . . ?
C11 C15 C41 F3 -166.3(8) . . . . ?
C11 C15 C47 F20 82.1(9) . . . . ?
C11 C15 C47 F30 -161.1(7) . . . . ?
C11 C15 C47 F45 -40.5(10) . . . . ?
C47 C15 C41 F32 74.1(10) . . . . ?
C47 C15 C41 F40 -165.4(8) . . . . ?
C47 C15 C41 F3 -47.3(11) . . . . ?
C47 C15 C11 F16 -164.8(7) . . . . ?
C47 C15 C11 F22 74.3(9) . . . . ?
C47 C15 C11 F25 -45.4(9) . . . . ?
C49 C54 C25 F15 165.9(12) . . . . ?
C49 C54 C25 F31 52(2) . . . . ?
C49 C54 C25 F35 -73(2) . . . . ?
C49 C54 C51 F7 151.8(17) . . . . ?
C49 C54 C51 F29 -67(2) . . . . ?
C49 C54 C51 F33 41.5(15) . . . . ?
C49 C54 C13 F39 168(4) . . . . ?
C49 C54 C13 F5 40(8) . . . . ?
C49 C54 C13 F11 -86(6) . . . . ?
C49 C54 C53 F37 175(4) . . . . ?
C49 C54 C53 F19 -72(5) . . . . ?
C49 C54 C53 F21 42(4) . . . . ?
C25 C54 C49 F27 162.0(13) . . . . ?
C25 C54 C49 F2 -82.6(16) . . . . ?
C25 C54 C49 F17 38.1(15) . . . . ?
C25 C54 C51 F7 -88(2) . . . . ?
C25 C54 C51 F29 53(2) . . . . ?
C25 C54 C51 F33 161.7(13) . . . . ?
C51 C54 C49 F27 -79.2(15) . . . . ?
C51 C54 C49 F2 36.3(17) . . . . ?
C51 C54 C49 F17 156.9(12) . . . . ?
C51 C54 C25 F15 39.4(17) . . . . ?
C51 C54 C25 F31 -75(2) . . . . ?
C51 C54 C25 F35 160.0(19) . . . . ?
C13 C54 C49 F9 168(3) . . . . ?
C13 C54 C49 F41 -64(4) . . . . ?
C13 C54 C49 F43 48(3) . . . . ?
C13 C54 C53 F37 -73(5) . . . . ?
C13 C54 C53 F19 40(7) . . . . ?
C13 C54 C53 F21 154(4) . . . . ?
C53 C54 C49 F9 -74(3) . . . . ?
C53 C54 C49 F41 54(3) . . . . ?
C53 C54 C49 F43 166(3) . . . . ?
C53 C54 C13 F39 56(6) . . . . ?
C53 C54 C13 F5 -71(8) . . . . ?
C53 C54 C13 F11 163(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr574_cua
_database_code_depnum_ccdc_archive 'CCDC 2280525'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H52 O4 P8 Sb Ta2, Al C16 F36 O4'
_chemical_formula_sum            'C58 H52 Al F36 O8 P8 Sb Ta2'
_chemical_formula_weight         2319.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8387(3)
_cell_length_b                   17.1357(3)
_cell_length_c                   20.9703(5)
_cell_angle_alpha                111.931(2)
_cell_angle_beta                 96.332(2)
_cell_angle_gamma                90.449(2)
_cell_volume                     3916.65(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22606
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.5730
_cell_measurement_theta_min      3.7470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.640
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.27a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2236
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -12 0.0096
1 -11 8 0.0464
-1 10 -10 0.0486
0 10 2 0.0377
-1 -10 -1 0.0566
-4 7 4 0.0818
-7 -4 4 0.1678
4 -7 -4 0.1021
6 5 1 0.1050
1 -1 12 0.0125

_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43183
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.960
_diffrn_reflns_theta_min         3.762
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -99.00 -22.00   1.00    5.00    --  -40.72 125.00-120.00   77
  2  ω    -99.00 -22.00   1.00    5.00    --  -40.72 125.00  60.00   77
  3  ω    -37.00  43.00   1.00    5.00    --   40.72 -38.00-180.00   80
  4  ω    -37.00  43.00   1.00    5.00    --   40.72 -38.00   0.00   80
  5  ω    -50.00 131.00   1.00    5.00    --   40.72   0.00  60.00  181
  6  ω     76.00 178.00   1.00   20.00    --  104.78  45.00  90.00  102
  7  ω     71.00 178.00   1.00   20.00    --  104.78  71.00 123.30  107
  8  ω     17.00 143.00   1.00   20.00    --  104.78 -88.00-116.44  126
  9  ω     17.00 143.00   1.00   20.00    --  104.78 -88.00 -87.21  126
 10  ω     17.00 143.00   1.00   20.00    --  104.78 -88.00 104.94  126
 11  ω     17.00 143.00   1.00   20.00    --  104.78 -88.00  -9.61  126
 12  ω     17.00 143.00   1.00   20.00    --  104.78 -88.00-161.59  126
 13  ω     29.00  71.00   1.00   20.00    --  104.78 -61.00 -90.00   42
 14  ω     76.00 178.00   1.00   20.00    --  104.78  45.00-180.00  102
 15  ω     20.00  80.00   1.00   20.00    --  104.78 -95.00  30.00   60
 16  ω     71.00 178.00   1.00   20.00    --  104.78  30.00-120.00  107
 17  ω     17.00 143.00   1.00   20.00    --  104.78 -88.00  60.75  126
 18  ω     25.00  84.00   1.00   20.00    --  104.78-111.00 -60.00   59
 19  ω      7.00 111.00   1.00    5.00    --   40.72  73.00 134.25  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13175
_reflns_number_total             15015
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.27a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         15015
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F4-C57 = F15-C57 = F36-C57
 1.33 with sigma of 0.02
 F4-F15
 2.2 with sigma of 0.04
 F15-F36
 2.2 with sigma of 0.04
 F4-F36
 2.2 with sigma of 0.04
 F46-F35 \\sim F5-F11
 with sigma of 0.04
 F4-C57 \\sim F9-C15
 with sigma of 0.02
 F30-C55 \\sim F37-C29
 with sigma of 0.02
 F44-C55 \\sim F39-C29
 with sigma of 0.02
 F36-F15 \\sim F19-F21
 with sigma of 0.04
 F36-C57 \\sim F19-C15
 with sigma of 0.02
 F44-F29 \\sim F39-F41
 with sigma of 0.04
 F46-F17 \\sim F5-F43
 with sigma of 0.04
 F29-C55 \\sim F41-C29
 with sigma of 0.02
 F15-C48 \\sim F21-C48
 with sigma of 0.04
 F15-C57 \\sim F21-C15
 with sigma of 0.02
 F17-F35 \\sim F43-F11
 with sigma of 0.04
 F17-C7 \\sim F43-C59
 with sigma of 0.02
 C48-C55 \\sim C48-C29
 with sigma of 0.02
 F46-C7 \\sim F5-C59
 with sigma of 0.02
 F36-C48 \\sim F19-C48
 with sigma of 0.04
 C48-C57 \\sim C48-C15
 with sigma of 0.02
 F35-C7 \\sim F11-C59
 with sigma of 0.02
 F44-C48 \\sim F39-C48
 with sigma of 0.04
 F46-C48 \\sim F5-C48
 with sigma of 0.04
 F29-C48 \\sim F41-C48
 with sigma of 0.04
 F17-C48 \\sim F43-C48
 with sigma of 0.04
 F4-F36 \\sim F9-F19
 with sigma of 0.04
 F4-F15 \\sim F9-F21
 with sigma of 0.04
 C48-F35 \\sim C48-F11
 with sigma of 0.04
 F4-C48 \\sim F9-C48
 with sigma of 0.04
 F30-F44 \\sim F37-F39
 with sigma of 0.04
 F30-F29 \\sim F37-F41
 with sigma of 0.04
 C48-C7 \\sim C48-C59
 with sigma of 0.02
 F30-C48 \\sim F37-C48
 with sigma of 0.04
 F18-C27 \\sim F47-C63
 with sigma of 0.02
 F10-C25 \\sim F23-C61
 with sigma of 0.02
 F34-C53 \\sim F3-C31
 with sigma of 0.02
 F50-C27 \\sim F49-C63
 with sigma of 0.02
 F54-C46 \\sim F51-C46
 with sigma of 0.04
 F52-C27 \\sim F25-C63
 with sigma of 0.02
 F54-C53 \\sim F51-C31
 with sigma of 0.02
 F34-F33 \\sim F3-F53
 with sigma of 0.04
 F31-C25 \\sim F13-C61
 with sigma of 0.02
 F50-F52 \\sim F49-F25
 with sigma of 0.04
 F33-C53 \\sim F53-C31
 with sigma of 0.02
 C46-C25 \\sim C46-C61
 with sigma of 0.02
 C46-C53 \\sim C46-C31
 with sigma of 0.02
 C46-C27 \\sim C46-C63
 with sigma of 0.02
 F18-C46 \\sim F47-C46
 with sigma of 0.04
 F34-F54 \\sim F3-F51
 with sigma of 0.04
 F34-C46 \\sim F3-C46
 with sigma of 0.04
 F1-C25 \\sim F45-C61
 with sigma of 0.02
 F50-C46 \\sim F49-C46
 with sigma of 0.04
 F52-C46 \\sim F25-C46
 with sigma of 0.04
 F1-F10 \\sim F45-F23
 with sigma of 0.04
 F54-F33 \\sim F51-F53
 with sigma of 0.04
 F1-F31 \\sim F45-F13
 with sigma of 0.04
 F1-C46 \\sim F45-C46
 with sigma of 0.04
 F31-C46 \\sim F13-C46
 with sigma of 0.04
 F33-C46 \\sim F53-C46
 with sigma of 0.04
 F10-F31 \\sim F23-F13
 with sigma of 0.04
 F10-C46 \\sim F23-C46
 with sigma of 0.04
 F18-F50 \\sim F47-F49
 with sigma of 0.04
 F18-F52 \\sim F47-F25
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
F51 \\sim F54: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C31 \\sim C46: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
Uanis(F44) = Uanis(F37)
Uanis(F23) = Uanis(F1)
Uanis(F34) = Uanis(F53)
Uanis(F25) = Uanis(F18)
3. Others
 Sof(F9)=Sof(F37)=Sof(F19)=Sof(F39)=Sof(F5)=Sof(F41)=Sof(F21)=Sof(F43)=
 Sof(F11)=Sof(C29)=Sof(C59)=Sof(C15)=1-FVAR(1)
 Sof(F4)=Sof(F30)=Sof(F36)=Sof(F44)=Sof(F46)=Sof(F29)=Sof(F15)=Sof(F17)=
 Sof(F35)=Sof(C55)=Sof(C7)=Sof(C57)=FVAR(1)
 Sof(F45)=Sof(F23)=Sof(F47)=Sof(F3)=Sof(F49)=Sof(F25)=Sof(F51)=Sof(F13)=
 Sof(F53)=Sof(C61)=Sof(C31)=Sof(C63)=1-FVAR(2)
 Sof(F1)=Sof(F10)=Sof(F18)=Sof(F34)=Sof(F50)=Sof(F52)=Sof(F54)=Sof(F31)=
 Sof(F33)=Sof(C25)=Sof(C53)=Sof(C27)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C14(H14), C20(H20), C26(H26), C30(H30), C34(H34),
 C38(H38), C42(H42), C58(H58), C62(H62), C64(H64), C2(H2), C17(H17), C11(H11)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C50(H50A,H50B,H50C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C), C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C23(H23A,
 H23B,H23C), C47(H47A,H47B,H47C), C3(H3A,H3B,H3C), C49(H49A,H49B,H49C),
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ta1 Ta 0.88976(2) 0.76693(2) 0.47168(2) 0.01797(6) Uani 1 1 d . . . . .
Ta2 Ta 0.24819(2) 0.82882(2) 0.19749(2) 0.01841(6) Uani 1 1 d . . . . .
Sb1 Sb 0.59744(2) 0.88421(2) 0.37767(2) 0.02275(8) Uani 1 1 d . . . . .
P1 P 0.82106(9) 0.89116(7) 0.43396(6) 0.0218(2) Uani 1 1 d . . . . .
P4 P 0.12618(10) 0.92639(7) 0.28814(6) 0.0245(2) Uani 1 1 d . . . . .
P6 P 0.96523(10) 0.83063(7) 0.38569(6) 0.0253(2) Uani 1 1 d . . . . .
P8 P 1.05388(9) 0.87681(7) 0.48992(6) 0.0241(2) Uani 1 1 d . . . . .
P2 P 0.90561(10) 0.93144(7) 0.53853(6) 0.0244(2) Uani 1 1 d . . . . .
P5 P 0.37167(10) 0.90153(7) 0.31780(6) 0.0249(2) Uani 1 1 d . . . . .
P3 P 0.28118(10) 0.98927(7) 0.28122(6) 0.0252(2) Uani 1 1 d . . . . .
P7 P 0.21566(10) 0.83741(7) 0.32273(6) 0.0259(2) Uani 1 1 d . . . . .
Al1 Al 0.49519(11) 0.33199(7) 0.19011(6) 0.0197(2) Uani 1 1 d . . . . .
F1 F 0.5095(7) 0.1153(7) 0.2239(4) 0.0424(18) Uani 0.808(8) 1 d D . P A 1
F4 F 0.2614(18) 0.2133(12) 0.2026(9) 0.044(5) Uani 0.677(10) 1 d D . P B 1
F6 F 0.5737(4) 0.5544(2) 0.22171(18) 0.0551(10) Uani 1 1 d . . . . .
F8 F 0.5818(3) 0.5646(2) 0.36930(18) 0.0483(8) Uani 1 1 d . . . . .
F10 F 0.6675(9) 0.1877(7) 0.2656(4) 0.046(2) Uani 0.808(8) 1 d D . P A 1
F12 F 0.7298(3) 0.4415(2) 0.36269(17) 0.0424(7) Uani 1 1 d . . . . .
F14 F 0.3308(3) 0.3863(2) 0.33943(18) 0.0448(8) Uani 1 1 d . . . . .
F16 F 0.4440(3) 0.28581(19) 0.32250(17) 0.0419(7) Uani 1 1 d . . . . .
F18 F 0.7418(6) 0.2802(4) 0.1988(3) 0.0383(12) Uani 0.808(8) 1 d D . P A 1
F20 F 0.5940(4) 0.3260(2) 0.00956(17) 0.0523(10) Uani 1 1 d . . . . .
O1 O 0.3499(3) 0.3400(2) 0.18218(18) 0.0298(7) Uani 1 1 d . . . . .
F22 F 0.4239(3) 0.49810(19) 0.15291(19) 0.0454(8) Uani 1 1 d . . . . .
O4 O 0.5218(3) 0.22630(19) 0.16505(18) 0.0286(7) Uani 1 1 d . . . . .
O6 O 0.5459(3) 0.3898(2) 0.27588(17) 0.0321(7) Uani 1 1 d . . . . .
F24 F 0.4422(3) 0.3789(2) 0.42467(17) 0.0505(9) Uani 1 1 d . . . . .
F26 F 0.4495(4) 0.5413(2) 0.42373(18) 0.0551(10) Uani 1 1 d . . . . .
F28 F 0.5445(4) 0.5710(2) 0.1251(2) 0.0552(10) Uani 1 1 d . . . . .
F30 F 0.2333(12) 0.3893(10) 0.0745(8) 0.045(3) Uani 0.677(10) 1 d D . P B 1
F32 F 0.6447(3) 0.4713(2) 0.45315(16) 0.0496(9) Uani 1 1 d . . . . .
F34 F 0.5279(5) 0.1254(3) 0.0316(2) 0.0491(13) Uani 0.808(8) 1 d D . P A 1
F36 F 0.1111(8) 0.1969(6) 0.1292(6) 0.044(3) Uani 0.677(10) 1 d D . P B 1
F38 F 0.6597(3) 0.3419(2) 0.38605(19) 0.0467(8) Uani 1 1 d . . . . .
F40 F 0.4638(4) 0.4138(2) 0.02198(17) 0.0517(9) Uani 1 1 d . . . . .
F42 F 0.4142(3) 0.5201(2) 0.31598(19) 0.0519(9) Uani 1 1 d . . . . .
O8 O 0.5617(3) 0.3704(2) 0.13860(17) 0.0285(7) Uani 1 1 d . . . . .
F44 F 0.3388(13) 0.2813(14) 0.0433(10) 0.050(3) Uani 0.677(10) 1 d D . P B 1
F46 F 0.1934(17) 0.4473(9) 0.2092(7) 0.051(3) Uani 0.677(10) 1 d D . P B 1
O2 O 0.3804(4) 0.6784(2) 0.2252(2) 0.0439(9) Uani 1 1 d . . . . .
F48 F 0.6364(4) 0.4520(2) 0.0173(2) 0.0632(12) Uani 1 1 d . . . . .
F50 F 0.8038(5) 0.1569(4) 0.1532(4) 0.0472(14) Uani 0.808(8) 1 d D . P A 1
O5 O 0.4752(3) 0.8998(3) 0.1603(2) 0.0419(9) Uani 1 1 d . . . . .
F52 F 0.7216(7) 0.2189(5) 0.0895(4) 0.0426(16) Uani 0.808(8) 1 d D . P A 1
F54 F 0.6480(8) 0.0456(4) 0.0579(4) 0.057(2) Uani 0.808(8) 1 d D U P A 1
O3 O 0.7385(4) 0.6728(2) 0.3245(2) 0.0490(11) Uani 1 1 d . . . . .
O7 O 0.6589(4) 0.8214(3) 0.5416(3) 0.0539(12) Uani 1 1 d . . . . .
F27 F 0.7843(4) 0.3916(3) 0.1008(3) 0.0824(16) Uani 1 1 d . . . . .
F7 F 0.7523(4) 0.4542(3) 0.2072(3) 0.0768(14) Uani 1 1 d . . . . .
C1 C 0.6301(4) 1.0653(3) 0.4859(2) 0.0254(9) Uani 1 1 d . . . . .
H1 H 0.645635 1.037319 0.516066 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6321(4) 1.1531(3) 0.5118(2) 0.0284(10) Uani 1 1 d . . . . .
H4 H 0.648509 1.183494 0.559173 0.034 Uiso 1 1 calc R U . . .
F29 F 0.1564(9) 0.2658(5) 0.0289(4) 0.058(2) Uani 0.677(10) 1 d D . P B 1
C6 C 0.6095(4) 1.1952(3) 0.4671(3) 0.0286(10) Uani 1 1 d . . . . .
H6 H 0.611273 1.253714 0.484484 0.034 Uiso 1 1 calc R U . . .
F15 F 0.2735(9) 0.1643(5) 0.0912(5) 0.054(2) Uani 0.677(10) 1 d D . P B 1
F31 F 0.6643(6) 0.0603(4) 0.1918(4) 0.0587(16) Uani 0.808(8) 1 d D . P A 1
F2 F 0.7620(4) 0.5262(3) 0.1434(3) 0.0848(16) Uani 1 1 d . . . . .
F33 F 0.4736(9) 0.0508(6) 0.0844(5) 0.056(3) Uani 0.808(8) 1 d D . P A 1
C8 C 0.6673(4) 0.8595(3) 0.2828(2) 0.0265(9) Uani 1 1 d . . . . .
C10 C 0.7941(5) 0.7061(3) 0.3761(3) 0.0312(10) Uani 1 1 d . . . . .
F17 F 0.1358(8) 0.3517(5) 0.2400(5) 0.054(2) Uani 0.677(10) 1 d D . P B 1
C12 C 0.3971(4) 0.8742(3) 0.1732(3) 0.0286(10) Uani 1 1 d . . . . .
C14 C 0.8849(4) 0.6231(3) 0.4630(3) 0.0276(9) Uani 1 1 d . . . . .
H14 H 0.832780 0.583631 0.430182 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7391(4) 0.8014(3) 0.5161(3) 0.0330(11) Uani 1 1 d . . . . .
C18 C 0.6051(4) 1.0195(3) 0.4153(2) 0.0234(9) Uani 1 1 d . . . . .
C20 C 0.5826(4) 1.0620(3) 0.3707(2) 0.0272(9) Uani 1 1 d . . . . .
H20 H 0.566131 1.031771 0.323352 0.033 Uiso 1 1 calc R U . . .
C22 C 0.9657(4) 0.7265(3) 0.5659(2) 0.0238(9) Uani 1 1 d . . . . .
C24 C 1.0757(5) 0.8523(3) 0.6583(3) 0.0374(12) Uani 1 1 d . . . . .
H24A H 1.139387 0.833154 0.632935 0.056 Uiso 1 1 calc R U . . .
H24B H 1.101716 0.876090 0.707013 0.056 Uiso 1 1 calc R U . . .
H24C H 1.039139 0.894278 0.644526 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7398(4) 0.9173(3) 0.2728(3) 0.0299(10) Uani 1 1 d . . . . .
H26 H 0.762971 0.967795 0.309301 0.036 Uiso 1 1 calc R U . . .
C28 C 0.9974(4) 0.6431(3) 0.4523(2) 0.0235(9) Uani 1 1 d . . . . .
C30 C 0.6385(4) 0.7822(3) 0.2277(3) 0.0308(10) Uani 1 1 d . . . . .
H30 H 0.593216 0.741787 0.234098 0.037 Uiso 1 1 calc R U . . .
C32 C 0.9914(5) 0.7783(3) 0.6432(2) 0.0303(10) Uani 1 1 d . . . . .
C34 C 1.0450(4) 0.7069(3) 0.5164(2) 0.0223(8) Uani 1 1 d . . . . .
H34 H 1.117741 0.732190 0.524638 0.027 Uiso 1 1 calc R U . . .
C36 C 0.5280(4) 0.4207(3) 0.3426(2) 0.0262(9) Uani 1 1 d . . . . .
C38 C 0.5846(4) 1.1502(3) 0.3969(3) 0.0277(9) Uani 1 1 d . . . . .
H38 H 0.569031 1.178468 0.366997 0.033 Uiso 1 1 calc R U . . .
C40 C 0.1379(4) 0.8456(3) 0.1003(2) 0.0237(9) Uani 1 1 d . . . . .
C42 C 0.7450(5) 0.8248(4) 0.1544(3) 0.0402(13) Uani 1 1 d . . . . .
H42 H 0.768872 0.813695 0.111243 0.048 Uiso 1 1 calc R U . . .
C44 C 1.0617(4) 0.5916(3) 0.3926(3) 0.0303(10) Uani 1 1 d . . . . .
C46 C 0.5998(4) 0.1677(3) 0.1509(2) 0.0285(10) Uani 1 1 d D U . . .
C48 C 0.2490(4) 0.3076(3) 0.1443(3) 0.0292(10) Uani 1 1 d D . . . .
C50 C -0.0228(5) 0.6913(3) 0.1996(3) 0.0365(12) Uani 1 1 d . . . . .
H50A H -0.066607 0.737824 0.198697 0.055 Uiso 1 1 calc R U . . .
H50B H 0.033731 0.709966 0.239415 0.055 Uiso 1 1 calc R U . . .
H50C H -0.072119 0.647906 0.201829 0.055 Uiso 1 1 calc R U . . .
C52 C 0.3339(4) 0.7307(3) 0.2143(3) 0.0302(10) Uani 1 1 d . . . . .
C54 C 0.1171(5) 0.9247(3) 0.0845(2) 0.0301(10) Uani 1 1 d . . . . .
C56 C 0.1048(4) 0.7249(3) 0.1235(2) 0.0235(9) Uani 1 1 d . . . . .
C58 C 0.7780(5) 0.9003(3) 0.2086(3) 0.0366(12) Uani 1 1 d . . . . .
H58 H 0.825409 0.939615 0.202213 0.044 Uiso 1 1 calc R U . . .
C60 C 0.0355(4) 0.6566(3) 0.1342(3) 0.0286(10) Uani 1 1 d . . . . .
C62 C 0.8658(4) 0.6732(3) 0.5317(3) 0.0269(9) Uani 1 1 d . . . . .
H62 H 0.799452 0.671612 0.551286 0.032 Uiso 1 1 calc R U . . .
C64 C 0.6763(5) 0.7655(4) 0.1646(3) 0.0384(12) Uani 1 1 d . . . . .
H64 H 0.655707 0.714215 0.128494 0.046 Uiso 1 1 calc R U . . .
C2 C 0.0660(4) 0.8062(3) 0.1312(2) 0.0236(9) Uani 1 1 d . . . . .
H2 H 0.003443 0.829961 0.153067 0.028 Uiso 1 1 calc R U . . .
C33 C 0.5330(5) 0.5158(3) 0.1555(3) 0.0384(12) Uani 1 1 d . . . . .
C17 C 0.2232(4) 0.7873(3) 0.0725(2) 0.0267(9) Uani 1 1 d . . . . .
H17 H 0.281423 0.795658 0.049023 0.032 Uiso 1 1 calc R U . . .
C35 C 0.8823(5) 0.8110(4) 0.6746(3) 0.0404(12) Uani 1 1 d . . . . .
H35A H 0.849405 0.848493 0.654141 0.061 Uiso 1 1 calc R U . . .
H35B H 0.899843 0.840590 0.723672 0.061 Uiso 1 1 calc R U . . .
H35C H 0.829283 0.764372 0.665578 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4925(5) 0.5135(3) 0.3640(3) 0.0389(12) Uani 1 1 d . . . . .
C37 C 1.0424(5) 0.7175(3) 0.6753(3) 0.0378(12) Uani 1 1 d . . . . .
H37A H 0.987501 0.672348 0.667405 0.057 Uiso 1 1 calc R U . . .
H37B H 1.062520 0.747103 0.724208 0.057 Uiso 1 1 calc R U . . .
H37C H 1.109197 0.694945 0.654368 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5727(6) 0.4058(4) 0.0413(3) 0.0405(13) Uani 1 1 d . . . . .
C39 C 0.6420(5) 0.4192(3) 0.3872(3) 0.0349(11) Uani 1 1 d . . . . .
C5 C 0.5981(5) 0.4341(3) 0.1211(3) 0.0326(11) Uani 1 1 d . . . . .
C41 C -0.0565(6) 0.6227(4) 0.0703(3) 0.0428(13) Uani 1 1 d . . . . .
H41A H -0.020243 0.601584 0.028844 0.064 Uiso 1 1 calc R U . . .
H41B H -0.103852 0.667477 0.069121 0.064 Uiso 1 1 calc R U . . .
H41C H -0.102299 0.578135 0.073498 0.064 Uiso 1 1 calc R U . . .
C21 C 0.0432(6) 0.9838(3) 0.1343(3) 0.0431(13) Uani 1 1 d . . . . .
H21A H -0.031329 0.957388 0.127485 0.065 Uiso 1 1 calc R U . . .
H21B H 0.037391 1.035035 0.125813 0.065 Uiso 1 1 calc R U . . .
H21C H 0.076834 0.996408 0.181076 0.065 Uiso 1 1 calc R U . . .
C43 C 0.4356(5) 0.3675(3) 0.3587(3) 0.0333(11) Uani 1 1 d . . . . .
C11 C 0.2020(5) 0.7139(3) 0.0877(2) 0.0314(11) Uani 1 1 d . . . . .
H11 H 0.245130 0.666580 0.075852 0.038 Uiso 1 1 calc R U . . .
C45 C 1.1550(5) 0.6452(4) 0.3821(4) 0.0483(15) Uani 1 1 d . . . . .
H45A H 1.122424 0.692175 0.373850 0.072 Uiso 1 1 calc R U . . .
H45B H 1.191939 0.611901 0.343086 0.072 Uiso 1 1 calc R U . . .
H45C H 1.209637 0.665435 0.422865 0.072 Uiso 1 1 calc R U . . .
F35 F 0.0564(6) 0.3577(5) 0.1451(5) 0.0600(19) Uani 0.677(10) 1 d D . P B 1
C23 C 1.1145(6) 0.5216(4) 0.4137(3) 0.0496(16) Uani 1 1 d . . . . .
H23A H 1.164557 0.546526 0.456154 0.074 Uiso 1 1 calc R U . . .
H23B H 1.156747 0.486801 0.377934 0.074 Uiso 1 1 calc R U . . .
H23C H 1.055103 0.487801 0.420187 0.074 Uiso 1 1 calc R U . . .
C47 C 0.0558(6) 0.8918(4) 0.0104(3) 0.0498(15) Uani 1 1 d . . . . .
H47A H 0.099616 0.849746 -0.019480 0.075 Uiso 1 1 calc R U . . .
H47B H 0.047339 0.937571 -0.005345 0.075 Uiso 1 1 calc R U . . .
H47C H -0.017925 0.867527 0.009654 0.075 Uiso 1 1 calc R U . . .
C3 C 0.9819(5) 0.5523(4) 0.3255(3) 0.0441(14) Uani 1 1 d . . . . .
H3A H 0.922852 0.518275 0.332000 0.066 Uiso 1 1 calc R U . . .
H3B H 1.023936 0.517827 0.289481 0.066 Uiso 1 1 calc R U . . .
H3C H 0.948573 0.596070 0.312696 0.066 Uiso 1 1 calc R U . . .
C49 C 0.2279(5) 0.9714(3) 0.0865(3) 0.0432(13) Uani 1 1 d . . . . .
H49A H 0.265180 0.994443 0.133196 0.065 Uiso 1 1 calc R U . . .
H49B H 0.212031 1.016259 0.070413 0.065 Uiso 1 1 calc R U . . .
H49C H 0.276512 0.933136 0.057250 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6120(6) 0.1318(4) 0.2088(4) 0.0379(17) Uani 0.808(8) 1 d D . P A 1
C51 C 0.7267(6) 0.4510(5) 0.1433(5) 0.0596(18) Uani 1 1 d . . . . .
C13 C 0.1087(6) 0.5844(3) 0.1364(4) 0.0488(15) Uani 1 1 d . . . . .
H13A H 0.060835 0.538789 0.136243 0.073 Uiso 1 1 calc R U . . .
H13B H 0.161974 0.603772 0.177836 0.073 Uiso 1 1 calc R U . . .
H13C H 0.149420 0.565190 0.096682 0.073 Uiso 1 1 calc R U . . .
C53 C 0.5619(7) 0.0966(5) 0.0791(3) 0.0437(18) Uani 0.808(8) 1 d D . P A 1
C27 C 0.7203(6) 0.2055(4) 0.1475(3) 0.0320(14) Uani 0.808(8) 1 d D . P A 1
C55 C 0.2428(8) 0.3125(5) 0.0730(4) 0.038(2) Uani 0.677(10) 1 d D . P B 1
C7 C 0.1548(7) 0.3675(5) 0.1851(4) 0.040(2) Uani 0.677(10) 1 d D . P B 1
C57 C 0.2220(7) 0.2191(5) 0.1416(4) 0.0317(19) Uani 0.677(10) 1 d D . P B 1
F9 F 0.1409(15) 0.3092(12) 0.2280(9) 0.055(4) Uani 0.323(10) 1 d D . P B 2
F37 F 0.354(3) 0.269(3) 0.046(2) 0.050(3) Uani 0.323(10) 1 d D . P B 2
F19 F 0.099(2) 0.2059(19) 0.1288(16) 0.079(13) Uani 0.323(10) 1 d D . P B 2
F39 F 0.2933(14) 0.1646(10) 0.0673(10) 0.041(4) Uani 0.323(10) 1 d D . P B 2
F5 F 0.223(3) 0.404(2) 0.0858(16) 0.053(9) Uani 0.323(10) 1 d D . P B 2
F41 F 0.1772(13) 0.2269(12) 0.0190(8) 0.052(4) Uani 0.323(10) 1 d D . P B 2
F21 F 0.253(3) 0.201(2) 0.1912(18) 0.027(5) Uani 0.323(10) 1 d D . P B 2
F43 F 0.183(3) 0.4418(17) 0.1886(11) 0.044(6) Uani 0.323(10) 1 d D . P B 2
F11 F 0.0720(10) 0.3517(11) 0.1096(11) 0.063(4) Uani 0.323(10) 1 d D . P B 2
C29 C 0.2680(15) 0.2412(9) 0.0668(7) 0.044(5) Uani 0.323(10) 1 d D . P B 2
C59 C 0.1806(13) 0.3758(9) 0.1294(7) 0.036(4) Uani 0.323(10) 1 d D . P B 2
C15 C 0.1856(13) 0.2524(11) 0.1730(8) 0.040(5) Uani 0.323(10) 1 d D . P B 2
F45 F 0.467(3) 0.046(2) 0.1050(17) 0.055(12) Uani 0.192(8) 1 d D . P A 2
F23 F 0.490(4) 0.109(3) 0.2124(19) 0.0424(18) Uani 0.192(8) 1 d D . P A 2
F47 F 0.702(3) 0.189(3) 0.2644(15) 0.058(13) Uani 0.192(8) 1 d D . P A 2
F3 F 0.698(3) 0.195(2) 0.0705(16) 0.061(12) Uani 0.192(8) 1 d D . P A 2
F49 F 0.7934(19) 0.1451(17) 0.1766(12) 0.047(7) Uani 0.192(8) 1 d D . P A 2
F25 F 0.740(3) 0.2729(16) 0.2159(14) 0.0383(12) Uani 0.192(8) 1 d D . P A 2
F51 F 0.641(4) 0.0641(16) 0.0444(16) 0.069(9) Uani 0.192(8) 1 d D U P A 2
F13 F 0.6191(17) 0.0293(11) 0.1583(11) 0.039(5) Uani 0.192(8) 1 d D . P A 2
F53 F 0.521(2) 0.1575(15) 0.0406(12) 0.0491(13) Uani 0.192(8) 1 d D . P A 2
C61 C 0.5461(19) 0.0875(12) 0.1586(13) 0.048(8) Uani 0.192(8) 1 d D . P A 2
C31 C 0.618(2) 0.1452(13) 0.0749(9) 0.041(5) Uani 0.192(8) 1 d D U P A 2
C63 C 0.7107(17) 0.1942(16) 0.2036(11) 0.055(10) Uani 0.192(8) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ta1 P1 2.6386(11) . ?
Ta1 P6 2.6556(12) . ?
Ta1 P8 2.5900(11) . ?
Ta1 P2 2.6324(11) . ?
Ta1 C10 2.075(5) . ?
Ta1 C14 2.402(4) . ?
Ta1 C16 2.091(5) . ?
Ta1 C22 2.415(4) . ?
Ta1 C28 2.408(4) . ?
Ta1 C34 2.384(4) . ?
Ta1 C62 2.414(4) . ?
Ta2 P4 2.6009(11) . ?
Ta2 P5 2.6200(12) . ?
Ta2 P3 2.6496(11) . ?
Ta2 P7 2.6462(11) . ?
Ta2 C12 2.108(5) . ?
Ta2 C40 2.407(4) . ?
Ta2 C52 2.090(5) . ?
Ta2 C56 2.402(4) . ?
Ta2 C2 2.378(5) . ?
Ta2 C17 2.428(4) . ?
Ta2 C11 2.408(5) . ?
Sb1 P1 2.7598(12) . ?
Sb1 P5 2.8912(12) . ?
Sb1 C8 2.136(5) . ?
Sb1 C18 2.149(4) . ?
P1 P6 2.1537(15) . ?
P1 P2 2.1590(16) . ?
P4 P3 2.1666(17) . ?
P4 P7 2.1575(16) . ?
P6 P8 2.1666(17) . ?
P8 P2 2.1690(16) . ?
P5 P3 2.1684(16) . ?
P5 P7 2.1736(17) . ?
Al1 O1 1.721(4) . ?
Al1 O4 1.729(3) . ?
Al1 O6 1.732(3) . ?
Al1 O8 1.711(3) . ?
F1 C25 1.341(11) . ?
F4 C57 1.351(14) . ?
F6 C33 1.327(7) . ?
F8 C9 1.336(7) . ?
F10 C25 1.317(12) . ?
F12 C39 1.323(7) . ?
F14 C43 1.341(7) . ?
F16 C43 1.330(6) . ?
F18 C27 1.330(8) . ?
F20 C19 1.318(7) . ?
O1 C48 1.348(6) . ?
F22 C33 1.315(7) . ?
O4 C46 1.343(6) . ?
O6 C36 1.341(5) . ?
F24 C43 1.316(6) . ?
F26 C9 1.324(6) . ?
F28 C33 1.336(6) . ?
F30 C55 1.311(17) . ?
F32 C39 1.334(6) . ?
F34 C53 1.297(10) . ?
F36 C57 1.334(10) . ?
F38 C39 1.334(7) . ?
F40 C19 1.332(8) . ?
F42 C9 1.330(7) . ?
O8 C5 1.357(6) . ?
F44 C55 1.372(17) . ?
F46 C7 1.326(19) . ?
O2 C52 1.137(6) . ?
F48 C19 1.349(7) . ?
F50 C27 1.322(8) . ?
O5 C12 1.121(6) . ?
F52 C27 1.322(10) . ?
F54 C53 1.350(10) . ?
O3 C10 1.144(7) . ?
O7 C16 1.133(7) . ?
F27 C51 1.328(10) . ?
F7 C51 1.319(10) . ?
C1 H1 0.9300 . ?
C1 C4 1.395(7) . ?
C1 C18 1.389(6) . ?
C4 H4 0.9300 . ?
C4 C6 1.386(7) . ?
F29 C55 1.329(10) . ?
C6 H6 0.9300 . ?
C6 C38 1.378(7) . ?
F15 C57 1.335(11) . ?
F31 C25 1.322(8) . ?
F2 C51 1.352(8) . ?
F33 C53 1.341(12) . ?
C8 C26 1.395(7) . ?
C8 C30 1.401(7) . ?
F17 C7 1.318(12) . ?
C14 H14 0.9300 . ?
C14 C28 1.434(7) . ?
C14 C62 1.419(7) . ?
C18 C20 1.389(7) . ?
C20 H20 0.9300 . ?
C20 C38 1.402(7) . ?
C22 C32 1.524(6) . ?
C22 C34 1.425(6) . ?
C22 C62 1.434(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C32 1.521(7) . ?
C26 H26 0.9300 . ?
C26 C58 1.394(7) . ?
C28 C34 1.430(6) . ?
C28 C44 1.523(6) . ?
C30 H30 0.9300 . ?
C30 C64 1.372(8) . ?
C32 C35 1.529(8) . ?
C32 C37 1.532(7) . ?
C34 H34 0.9300 . ?
C36 C9 1.557(7) . ?
C36 C39 1.560(7) . ?
C36 C43 1.561(7) . ?
C38 H38 0.9300 . ?
C40 C54 1.527(6) . ?
C40 C2 1.427(6) . ?
C40 C17 1.438(7) . ?
C42 H42 0.9300 . ?
C42 C58 1.384(9) . ?
C42 C64 1.388(9) . ?
C44 C45 1.516(8) . ?
C44 C23 1.540(7) . ?
C44 C3 1.521(7) . ?
C46 C25 1.547(8) . ?
C46 C53 1.557(8) . ?
C46 C27 1.582(8) . ?
C46 C61 1.578(18) . ?
C46 C31 1.533(17) . ?
C46 C63 1.565(18) . ?
C48 C55 1.522(9) . ?
C48 C7 1.612(9) . ?
C48 C57 1.526(8) . ?
C48 C29 1.641(15) . ?
C48 C59 1.533(13) . ?
C48 C15 1.527(14) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C60 1.521(7) . ?
C54 C21 1.519(7) . ?
C54 C47 1.533(7) . ?
C54 C49 1.520(8) . ?
C56 C60 1.522(6) . ?
C56 C2 1.427(6) . ?
C56 C11 1.418(7) . ?
C58 H58 0.9300 . ?
C60 C41 1.550(7) . ?
C60 C13 1.529(7) . ?
C62 H62 0.9300 . ?
C64 H64 0.9300 . ?
C2 H2 0.9300 . ?
C33 C5 1.567(7) . ?
C17 H17 0.9300 . ?
C17 C11 1.433(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C19 C5 1.552(7) . ?
C5 C51 1.535(9) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C11 H11 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
F35 C7 1.328(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
F9 C15 1.36(2) . ?
F37 C29 1.30(2) . ?
F19 C15 1.329(17) . ?
F39 C29 1.353(19) . ?
F5 C59 1.33(2) . ?
F41 C29 1.340(16) . ?
F21 C15 1.33(2) . ?
F43 C59 1.33(2) . ?
F11 C59 1.320(16) . ?
F45 C61 1.35(2) . ?
F23 C61 1.31(2) . ?
F47 C63 1.328(19) . ?
F3 C31 1.30(2) . ?
F49 C63 1.328(18) . ?
F25 C63 1.31(2) . ?
F51 C31 1.342(19) . ?
F13 C61 1.324(18) . ?
F53 C31 1.34(2) . ?

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
P1 Ta1 P6 48.01(3) . . ?
P8 Ta1 P1 67.99(4) . . ?
P8 Ta1 P6 48.77(4) . . ?
P8 Ta1 P2 49.07(4) . . ?
P2 Ta1 P1 48.36(3) . . ?
P2 Ta1 P6 74.04(3) . . ?
C10 Ta1 P1 76.22(13) . . ?
C10 Ta1 P6 73.49(14) . . ?
C10 Ta1 P8 122.19(14) . . ?
C10 Ta1 P2 124.11(13) . . ?
C10 Ta1 C14 78.11(18) . . ?
C10 Ta1 C16 89.3(2) . . ?
C10 Ta1 C22 135.21(17) . . ?
C10 Ta1 C28 89.28(17) . . ?
C10 Ta1 C34 123.94(17) . . ?
C10 Ta1 C62 103.37(18) . . ?
C14 Ta1 P1 153.56(12) . . ?
C14 Ta1 P6 128.55(12) . . ?
C14 Ta1 P8 133.23(12) . . ?
C14 Ta1 P2 154.63(12) . . ?
C14 Ta1 C22 57.51(16) . . ?
C14 Ta1 C28 34.70(16) . . ?
C14 Ta1 C62 34.26(16) . . ?
C16 Ta1 P1 75.67(14) . . ?
C16 Ta1 P6 123.29(14) . . ?
C16 Ta1 P8 121.69(15) . . ?
C16 Ta1 P2 72.66(15) . . ?
C16 Ta1 C14 97.87(19) . . ?
C16 Ta1 C22 90.96(18) . . ?
C16 Ta1 C28 131.29(18) . . ?
C16 Ta1 C34 125.40(18) . . ?
C16 Ta1 C62 75.45(19) . . ?
C22 Ta1 P1 146.42(11) . . ?
C22 Ta1 P6 138.54(12) . . ?
C22 Ta1 P8 95.10(11) . . ?
C22 Ta1 P2 98.42(11) . . ?
C28 Ta1 P1 149.81(12) . . ?
C28 Ta1 P6 102.72(12) . . ?
C28 Ta1 P8 99.58(11) . . ?
C28 Ta1 P2 141.86(11) . . ?
C28 Ta1 C22 58.31(15) . . ?
C28 Ta1 C62 57.68(16) . . ?
C34 Ta1 P1 146.86(11) . . ?
C34 Ta1 P6 108.24(11) . . ?
C34 Ta1 P8 78.88(11) . . ?
C34 Ta1 P2 108.88(11) . . ?
C34 Ta1 C14 56.88(16) . . ?
C34 Ta1 C22 34.54(16) . . ?
C34 Ta1 C28 34.73(15) . . ?
C34 Ta1 C62 56.80(16) . . ?
C62 Ta1 P1 151.12(12) . . ?
C62 Ta1 P6 160.39(12) . . ?
C62 Ta1 P8 129.54(12) . . ?
C62 Ta1 P2 121.03(11) . . ?
C62 Ta1 C22 34.54(16) . . ?
P4 Ta2 P5 69.40(4) . . ?
P4 Ta2 P3 48.73(4) . . ?
P4 Ta2 P7 48.55(4) . . ?
P5 Ta2 P3 48.59(4) . . ?
P5 Ta2 P7 48.75(4) . . ?
P7 Ta2 P3 73.07(4) . . ?
C12 Ta2 P4 122.12(13) . . ?
C12 Ta2 P5 76.08(14) . . ?
C12 Ta2 P3 73.54(13) . . ?
C12 Ta2 P7 124.63(14) . . ?
C12 Ta2 C40 90.76(18) . . ?
C12 Ta2 C56 129.65(17) . . ?
C12 Ta2 C2 125.29(18) . . ?
C12 Ta2 C17 74.22(18) . . ?
C12 Ta2 C11 96.54(19) . . ?
C40 Ta2 P4 94.29(11) . . ?
C40 Ta2 P5 147.39(11) . . ?
C40 Ta2 P3 99.26(10) . . ?
C40 Ta2 P7 137.29(11) . . ?
C40 Ta2 C17 34.60(15) . . ?
C40 Ta2 C11 57.46(15) . . ?
C52 Ta2 P4 121.29(14) . . ?
C52 Ta2 P5 75.54(14) . . ?
C52 Ta2 P3 123.97(14) . . ?
C52 Ta2 P7 72.87(14) . . ?
C52 Ta2 C12 91.46(19) . . ?
C52 Ta2 C40 135.39(17) . . ?
C52 Ta2 C56 87.55(18) . . ?
C52 Ta2 C2 122.00(17) . . ?
C52 Ta2 C17 104.51(18) . . ?
C52 Ta2 C11 78.03(18) . . ?
C56 Ta2 P4 100.43(11) . . ?
C56 Ta2 P5 150.13(11) . . ?
C56 Ta2 P3 143.03(11) . . ?
C56 Ta2 P7 103.01(11) . . ?
C56 Ta2 C40 58.03(15) . . ?
C56 Ta2 C17 57.56(16) . . ?
C56 Ta2 C11 34.29(17) . . ?
C2 Ta2 P4 78.60(11) . . ?
C2 Ta2 P5 147.93(11) . . ?
C2 Ta2 P3 109.86(10) . . ?
C2 Ta2 P7 107.13(11) . . ?
C2 Ta2 C40 34.69(16) . . ?
C2 Ta2 C56 34.72(15) . . ?
C2 Ta2 C17 57.22(16) . . ?
C2 Ta2 C11 56.96(16) . . ?
C17 Ta2 P4 128.86(12) . . ?
C17 Ta2 P5 150.30(12) . . ?
C17 Ta2 P3 121.25(12) . . ?
C17 Ta2 P7 160.56(12) . . ?
C11 Ta2 P4 133.49(13) . . ?
C11 Ta2 P5 152.29(13) . . ?
C11 Ta2 P3 155.19(12) . . ?
C11 Ta2 P7 129.06(13) . . ?
C11 Ta2 C17 34.48(16) . . ?
P1 Sb1 P5 171.27(3) . . ?
C8 Sb1 P1 84.68(13) . . ?
C8 Sb1 P5 92.77(13) . . ?
C8 Sb1 C18 98.71(17) . . ?
C18 Sb1 P1 89.04(12) . . ?
C18 Sb1 P5 83.08(12) . . ?
Ta1 P1 Sb1 118.22(4) . . ?
P6 P1 Ta1 66.41(4) . . ?
P6 P1 Sb1 129.69(6) . . ?
P6 P1 P2 95.17(6) . . ?
P2 P1 Ta1 65.67(4) . . ?
P2 P1 Sb1 133.91(6) . . ?
P3 P4 Ta2 66.81(4) . . ?
P7 P4 Ta2 66.82(4) . . ?
P7 P4 P3 93.63(6) . . ?
P1 P6 Ta1 65.58(4) . . ?
P1 P6 P8 85.18(6) . . ?
P8 P6 Ta1 64.03(4) . . ?
P6 P8 Ta1 67.20(4) . . ?
P6 P8 P2 94.51(6) . . ?
P2 P8 Ta1 66.48(4) . . ?
P1 P2 Ta1 65.97(4) . . ?
P1 P2 P8 84.99(6) . . ?
P8 P2 Ta1 64.44(4) . . ?
Ta2 P5 Sb1 135.81(4) . . ?
P3 P5 Ta2 66.42(4) . . ?
P3 P5 Sb1 138.87(6) . . ?
P3 P5 P7 93.13(6) . . ?
P7 P5 Ta2 66.25(4) . . ?
P7 P5 Sb1 126.19(6) . . ?
P4 P3 Ta2 64.46(4) . . ?
P4 P3 P5 86.57(6) . . ?
P5 P3 Ta2 64.99(4) . . ?
P4 P7 Ta2 64.63(4) . . ?
P4 P7 P5 86.66(6) . . ?
P5 P7 Ta2 64.99(4) . . ?
O1 Al1 O4 107.76(18) . . ?
O1 Al1 O6 106.81(18) . . ?
O4 Al1 O6 112.81(19) . . ?
O8 Al1 O1 113.40(19) . . ?
O8 Al1 O4 107.38(17) . . ?
O8 Al1 O6 108.78(18) . . ?
C48 O1 Al1 146.7(3) . . ?
C46 O4 Al1 147.0(3) . . ?
C36 O6 Al1 149.0(3) . . ?
C5 O8 Al1 152.4(3) . . ?
C4 C1 H1 119.9 . . ?
C18 C1 H1 119.9 . . ?
C18 C1 C4 120.2(4) . . ?
C1 C4 H4 119.9 . . ?
C6 C4 C1 120.2(4) . . ?
C6 C4 H4 119.9 . . ?
C4 C6 H6 120.0 . . ?
C38 C6 C4 120.0(4) . . ?
C38 C6 H6 120.0 . . ?
C26 C8 Sb1 122.8(3) . . ?
C26 C8 C30 118.3(4) . . ?
C30 C8 Sb1 118.9(4) . . ?
O3 C10 Ta1 177.9(5) . . ?
O5 C12 Ta2 178.5(4) . . ?
Ta1 C14 H14 120.1 . . ?
C28 C14 Ta1 72.9(2) . . ?
C28 C14 H14 125.4 . . ?
C62 C14 Ta1 73.3(2) . . ?
C62 C14 H14 125.4 . . ?
C62 C14 C28 109.2(4) . . ?
O7 C16 Ta1 178.4(6) . . ?
C1 C18 Sb1 119.1(3) . . ?
C20 C18 Sb1 121.5(3) . . ?
C20 C18 C1 119.4(4) . . ?
C18 C20 H20 119.9 . . ?
C18 C20 C38 120.3(4) . . ?
C38 C20 H20 119.9 . . ?
C32 C22 Ta1 130.6(3) . . ?
C34 C22 Ta1 71.5(2) . . ?
C34 C22 C32 126.4(4) . . ?
C34 C22 C62 106.0(4) . . ?
C62 C22 Ta1 72.7(3) . . ?
C62 C22 C32 126.4(4) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C24 H24A 109.5 . . ?
C32 C24 H24B 109.5 . . ?
C32 C24 H24C 109.5 . . ?
C8 C26 H26 119.7 . . ?
C58 C26 C8 120.7(5) . . ?
C58 C26 H26 119.7 . . ?
C14 C28 Ta1 72.4(2) . . ?
C14 C28 C44 126.2(4) . . ?
C34 C28 Ta1 71.7(2) . . ?
C34 C28 C14 105.4(4) . . ?
C34 C28 C44 126.7(4) . . ?
C44 C28 Ta1 132.1(3) . . ?
C8 C30 H30 119.6 . . ?
C64 C30 C8 120.9(5) . . ?
C64 C30 H30 119.6 . . ?
C22 C32 C35 110.9(4) . . ?
C22 C32 C37 105.5(4) . . ?
C24 C32 C22 112.1(4) . . ?
C24 C32 C35 109.3(4) . . ?
C24 C32 C37 109.9(5) . . ?
C35 C32 C37 109.1(4) . . ?
Ta1 C34 H34 119.5 . . ?
C22 C34 Ta1 73.9(2) . . ?
C22 C34 C28 110.8(4) . . ?
C22 C34 H34 124.6 . . ?
C28 C34 Ta1 73.6(2) . . ?
C28 C34 H34 124.6 . . ?
O6 C36 C9 110.1(4) . . ?
O6 C36 C39 107.9(4) . . ?
O6 C36 C43 112.8(4) . . ?
C9 C36 C39 108.7(4) . . ?
C9 C36 C43 109.4(4) . . ?
C39 C36 C43 107.8(4) . . ?
C6 C38 C20 120.0(4) . . ?
C6 C38 H38 120.0 . . ?
C20 C38 H38 120.0 . . ?
C54 C40 Ta2 130.0(3) . . ?
C2 C40 Ta2 71.6(3) . . ?
C2 C40 C54 127.8(4) . . ?
C2 C40 C17 106.9(4) . . ?
C17 C40 Ta2 73.5(3) . . ?
C17 C40 C54 124.0(4) . . ?
C58 C42 H42 120.0 . . ?
C58 C42 C64 119.9(5) . . ?
C64 C42 H42 120.0 . . ?
C28 C44 C23 105.5(4) . . ?
C45 C44 C28 111.2(4) . . ?
C45 C44 C23 109.8(5) . . ?
C45 C44 C3 109.3(5) . . ?
C3 C44 C28 111.3(4) . . ?
C3 C44 C23 109.6(4) . . ?
O4 C46 C25 108.7(4) . . ?
O4 C46 C53 109.6(5) . . ?
O4 C46 C27 111.9(4) . . ?
O4 C46 C61 107.1(9) . . ?
O4 C46 C31 106.6(9) . . ?
O4 C46 C63 113.3(9) . . ?
C25 C46 C53 110.8(5) . . ?
C25 C46 C27 108.4(5) . . ?
C53 C46 C27 107.5(5) . . ?
C31 C46 C61 108.6(13) . . ?
C31 C46 C63 115.3(13) . . ?
C63 C46 C61 105.8(13) . . ?
O1 C48 C55 111.2(5) . . ?
O1 C48 C7 105.6(5) . . ?
O1 C48 C57 111.6(5) . . ?
O1 C48 C29 110.5(7) . . ?
O1 C48 C59 111.1(7) . . ?
O1 C48 C15 112.6(7) . . ?
C55 C48 C7 107.6(5) . . ?
C55 C48 C57 113.3(5) . . ?
C57 C48 C7 107.2(5) . . ?
C59 C48 C29 103.2(8) . . ?
C15 C48 C29 102.5(9) . . ?
C15 C48 C59 116.1(10) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C60 C50 H50A 109.5 . . ?
C60 C50 H50B 109.5 . . ?
C60 C50 H50C 109.5 . . ?
O2 C52 Ta2 178.2(5) . . ?
C40 C54 C47 104.5(4) . . ?
C21 C54 C40 111.4(4) . . ?
C21 C54 C47 110.5(5) . . ?
C21 C54 C49 109.5(5) . . ?
C49 C54 C40 111.8(4) . . ?
C49 C54 C47 108.9(5) . . ?
C60 C56 Ta2 132.6(3) . . ?
C2 C56 Ta2 71.7(3) . . ?
C2 C56 C60 124.6(4) . . ?
C11 C56 Ta2 73.1(3) . . ?
C11 C56 C60 126.8(4) . . ?
C11 C56 C2 106.7(4) . . ?
C26 C58 H58 120.1 . . ?
C42 C58 C26 119.8(5) . . ?
C42 C58 H58 120.1 . . ?
C50 C60 C56 112.0(4) . . ?
C50 C60 C41 109.1(5) . . ?
C50 C60 C13 109.7(5) . . ?
C56 C60 C41 105.4(4) . . ?
C56 C60 C13 111.6(4) . . ?
C13 C60 C41 109.0(5) . . ?
Ta1 C62 H62 120.9 . . ?
C14 C62 Ta1 72.4(3) . . ?
C14 C62 C22 108.6(4) . . ?
C14 C62 H62 125.7 . . ?
C22 C62 Ta1 72.7(2) . . ?
C22 C62 H62 125.7 . . ?
C30 C64 C42 120.4(5) . . ?
C30 C64 H64 119.8 . . ?
C42 C64 H64 119.8 . . ?
Ta2 C2 H2 119.3 . . ?
C40 C2 Ta2 73.8(3) . . ?
C40 C2 H2 125.2 . . ?
C56 C2 Ta2 73.6(3) . . ?
C56 C2 C40 109.7(4) . . ?
C56 C2 H2 125.2 . . ?
F6 C33 F28 107.0(4) . . ?
F6 C33 C5 110.5(5) . . ?
F22 C33 F6 107.3(5) . . ?
F22 C33 F28 108.6(5) . . ?
F22 C33 C5 111.4(4) . . ?
F28 C33 C5 111.8(4) . . ?
Ta2 C17 H17 121.6 . . ?
C40 C17 Ta2 71.9(2) . . ?
C40 C17 H17 126.3 . . ?
C11 C17 Ta2 72.0(3) . . ?
C11 C17 C40 107.4(4) . . ?
C11 C17 H17 126.3 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F8 C9 C36 110.5(5) . . ?
F26 C9 F8 108.2(4) . . ?
F26 C9 F42 107.6(5) . . ?
F26 C9 C36 112.9(5) . . ?
F42 C9 F8 107.5(5) . . ?
F42 C9 C36 110.0(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F20 C19 F40 107.0(5) . . ?
F20 C19 F48 107.8(4) . . ?
F20 C19 C5 111.5(5) . . ?
F40 C19 F48 107.6(5) . . ?
F40 C19 C5 111.4(4) . . ?
F48 C19 C5 111.3(5) . . ?
F12 C39 F32 107.3(4) . . ?
F12 C39 F38 106.5(4) . . ?
F12 C39 C36 111.0(4) . . ?
F32 C39 C36 112.5(4) . . ?
F38 C39 F32 108.0(5) . . ?
F38 C39 C36 111.2(4) . . ?
O8 C5 C33 111.2(4) . . ?
O8 C5 C19 107.7(4) . . ?
O8 C5 C51 108.9(5) . . ?
C19 C5 C33 108.4(4) . . ?
C51 C5 C33 110.7(5) . . ?
C51 C5 C19 109.8(5) . . ?
C60 C41 H41A 109.5 . . ?
C60 C41 H41B 109.5 . . ?
C60 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C54 C21 H21A 109.5 . . ?
C54 C21 H21B 109.5 . . ?
C54 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F14 C43 C36 110.7(4) . . ?
F16 C43 F14 106.4(4) . . ?
F16 C43 C36 110.4(4) . . ?
F24 C43 F14 107.6(4) . . ?
F24 C43 F16 108.2(4) . . ?
F24 C43 C36 113.3(4) . . ?
Ta2 C11 H11 120.2 . . ?
C56 C11 Ta2 72.6(2) . . ?
C56 C11 C17 109.3(4) . . ?
C56 C11 H11 125.4 . . ?
C17 C11 Ta2 73.5(3) . . ?
C17 C11 H11 125.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C23 H23A 109.5 . . ?
C44 C23 H23B 109.5 . . ?
C44 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C54 C47 H47A 109.5 . . ?
C54 C47 H47B 109.5 . . ?
C54 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C3 H3A 109.5 . . ?
C44 C3 H3B 109.5 . . ?
C44 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C54 C49 H49A 109.5 . . ?
C54 C49 H49B 109.5 . . ?
C54 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F1 C25 C46 110.7(6) . . ?
F10 C25 F1 107.5(7) . . ?
F10 C25 F31 109.3(8) . . ?
F10 C25 C46 109.7(6) . . ?
F31 C25 F1 106.0(7) . . ?
F31 C25 C46 113.3(5) . . ?
F27 C51 F2 108.1(6) . . ?
F27 C51 C5 111.0(6) . . ?
F7 C51 F27 109.5(7) . . ?
F7 C51 F2 106.6(7) . . ?
F7 C51 C5 110.4(6) . . ?
F2 C51 C5 111.1(6) . . ?
C60 C13 H13A 109.5 . . ?
C60 C13 H13B 109.5 . . ?
C60 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F34 C53 F54 108.5(6) . . ?
F34 C53 F33 106.6(8) . . ?
F34 C53 C46 112.8(6) . . ?
F54 C53 C46 110.5(7) . . ?
F33 C53 F54 109.0(8) . . ?
F33 C53 C46 109.2(6) . . ?
F18 C27 C46 109.6(5) . . ?
F50 C27 F18 107.8(6) . . ?
F50 C27 C46 112.6(5) . . ?
F52 C27 F18 106.2(6) . . ?
F52 C27 F50 109.4(6) . . ?
F52 C27 C46 111.0(6) . . ?
F30 C55 F44 108.2(13) . . ?
F30 C55 F29 106.7(9) . . ?
F30 C55 C48 113.3(9) . . ?
F44 C55 C48 109.7(9) . . ?
F29 C55 F44 105.3(11) . . ?
F29 C55 C48 113.2(7) . . ?
F46 C7 C48 109.8(10) . . ?
F46 C7 F35 110.1(10) . . ?
F17 C7 F46 105.6(10) . . ?
F17 C7 C48 111.1(7) . . ?
F17 C7 F35 108.2(8) . . ?
F35 C7 C48 111.9(7) . . ?
F4 C57 C48 110.0(10) . . ?
F36 C57 F4 107.3(11) . . ?
F36 C57 F15 108.0(8) . . ?
F36 C57 C48 113.9(8) . . ?
F15 C57 F4 109.1(11) . . ?
F15 C57 C48 108.4(7) . . ?
F37 C29 C48 109(2) . . ?
F37 C29 F39 107(3) . . ?
F37 C29 F41 109(2) . . ?
F39 C29 C48 111.4(13) . . ?
F41 C29 C48 114.6(14) . . ?
F41 C29 F39 105.3(15) . . ?
F5 C59 C48 114.2(18) . . ?
F43 C59 C48 107.6(15) . . ?
F43 C59 F5 106(2) . . ?
F11 C59 C48 111.7(12) . . ?
F11 C59 F5 111(2) . . ?
F11 C59 F43 106(2) . . ?
F9 C15 C48 103.7(13) . . ?
F19 C15 C48 113.0(17) . . ?
F19 C15 F9 107.4(19) . . ?
F19 C15 F21 108(2) . . ?
F21 C15 C48 112.5(19) . . ?
F21 C15 F9 112(2) . . ?
F45 C61 C46 112(2) . . ?
F23 C61 C46 111(2) . . ?
F23 C61 F45 104(3) . . ?
F23 C61 F13 112(3) . . ?
F13 C61 C46 114.5(16) . . ?
F13 C61 F45 103(2) . . ?
F3 C31 C46 109.9(19) . . ?
F3 C31 F51 111(2) . . ?
F3 C31 F53 108(2) . . ?
F51 C31 C46 111.7(19) . . ?
F53 C31 C46 108.8(17) . . ?
F53 C31 F51 108(2) . . ?
F47 C63 C46 115(2) . . ?
F47 C63 F49 107(2) . . ?
F49 C63 C46 109.3(17) . . ?
F25 C63 C46 108.8(19) . . ?
F25 C63 F47 107(2) . . ?
F25 C63 F49 110(2) . . ?

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
Ta1 C14 C28 C34 64.6(3) . . . . ?
Ta1 C14 C28 C44 -129.7(5) . . . . ?
Ta1 C14 C62 C22 -64.2(3) . . . . ?
Ta1 C22 C32 C24 -58.3(6) . . . . ?
Ta1 C22 C32 C35 64.1(6) . . . . ?
Ta1 C22 C32 C37 -177.9(4) . . . . ?
Ta1 C22 C34 C28 -64.9(3) . . . . ?
Ta1 C22 C62 C14 64.0(3) . . . . ?
Ta1 C28 C34 C22 65.1(3) . . . . ?
Ta1 C28 C44 C45 59.5(6) . . . . ?
Ta1 C28 C44 C23 178.5(4) . . . . ?
Ta1 C28 C44 C3 -62.6(6) . . . . ?
Ta2 C40 C54 C21 -69.1(6) . . . . ?
Ta2 C40 C54 C47 171.5(4) . . . . ?
Ta2 C40 C54 C49 53.8(6) . . . . ?
Ta2 C40 C2 C56 -65.3(3) . . . . ?
Ta2 C40 C17 C11 63.7(3) . . . . ?
Ta2 C56 C60 C50 51.7(6) . . . . ?
Ta2 C56 C60 C41 170.1(4) . . . . ?
Ta2 C56 C60 C13 -71.7(6) . . . . ?
Ta2 C56 C2 C40 65.5(3) . . . . ?
Ta2 C56 C11 C17 -64.9(3) . . . . ?
Ta2 C17 C11 C56 64.3(3) . . . . ?
Sb1 C8 C26 C58 -176.2(4) . . . . ?
Sb1 C8 C30 C64 176.4(4) . . . . ?
Sb1 C18 C20 C38 177.9(3) . . . . ?
Al1 O1 C48 C55 -63.3(8) . . . . ?
Al1 O1 C48 C7 -179.6(5) . . . . ?
Al1 O1 C48 C57 64.2(8) . . . . ?
Al1 O1 C48 C29 -14.7(10) . . . . ?
Al1 O1 C48 C59 -128.5(8) . . . . ?
Al1 O1 C48 C15 99.3(10) . . . . ?
Al1 O4 C46 C25 110.0(6) . . . . ?
Al1 O4 C46 C53 -128.8(6) . . . . ?
Al1 O4 C46 C27 -9.6(8) . . . . ?
Al1 O4 C46 C61 158.7(10) . . . . ?
Al1 O4 C46 C31 -85.2(11) . . . . ?
Al1 O4 C46 C63 42.6(12) . . . . ?
Al1 O6 C36 C9 -96.6(7) . . . . ?
Al1 O6 C36 C39 144.8(6) . . . . ?
Al1 O6 C36 C43 25.8(9) . . . . ?
Al1 O8 C5 C33 -19.0(10) . . . . ?
Al1 O8 C5 C19 -137.6(7) . . . . ?
Al1 O8 C5 C51 103.2(8) . . . . ?
F6 C33 C5 O8 77.7(6) . . . . ?
F6 C33 C5 C19 -164.1(5) . . . . ?
F6 C33 C5 C51 -43.6(6) . . . . ?
F20 C19 C5 O8 -40.1(7) . . . . ?
F20 C19 C5 C33 -160.5(5) . . . . ?
F20 C19 C5 C51 78.4(6) . . . . ?
O1 Al1 O4 C46 172.4(6) . . . . ?
O1 Al1 O6 C36 28.0(7) . . . . ?
O1 Al1 O8 C5 70.4(8) . . . . ?
O1 C48 C55 F30 -71.9(10) . . . . ?
O1 C48 C55 F44 49.2(11) . . . . ?
O1 C48 C55 F29 166.4(7) . . . . ?
O1 C48 C7 F46 40.2(9) . . . . ?
O1 C48 C7 F17 -76.2(8) . . . . ?
O1 C48 C7 F35 162.7(7) . . . . ?
O1 C48 C57 F4 35.3(12) . . . . ?
O1 C48 C57 F36 155.7(7) . . . . ?
O1 C48 C57 F15 -84.0(8) . . . . ?
O1 C48 C29 F37 -37(2) . . . . ?
O1 C48 C29 F39 81.3(13) . . . . ?
O1 C48 C29 F41 -159.4(12) . . . . ?
O1 C48 C59 F5 70(2) . . . . ?
O1 C48 C59 F43 -47(2) . . . . ?
O1 C48 C59 F11 -162.8(13) . . . . ?
O1 C48 C15 F9 77.8(13) . . . . ?
O1 C48 C15 F19 -166.2(19) . . . . ?
O1 C48 C15 F21 -44(2) . . . . ?
F22 C33 C5 O8 -41.5(6) . . . . ?
F22 C33 C5 C19 76.7(6) . . . . ?
F22 C33 C5 C51 -162.7(5) . . . . ?
O4 Al1 O1 C48 -39.8(6) . . . . ?
O4 Al1 O6 C36 -90.3(7) . . . . ?
O4 Al1 O8 C5 -170.6(8) . . . . ?
O4 C46 C25 F1 45.1(7) . . . . ?
O4 C46 C25 F10 -73.5(8) . . . . ?
O4 C46 C25 F31 164.1(6) . . . . ?
O4 C46 C53 F34 46.7(8) . . . . ?
O4 C46 C53 F54 168.4(6) . . . . ?
O4 C46 C53 F33 -71.7(9) . . . . ?
O4 C46 C27 F18 42.1(6) . . . . ?
O4 C46 C27 F50 162.1(5) . . . . ?
O4 C46 C27 F52 -74.9(6) . . . . ?
O4 C46 C61 F45 74(2) . . . . ?
O4 C46 C61 F23 -41(3) . . . . ?
O4 C46 C61 F13 -168.7(17) . . . . ?
O4 C46 C31 F3 89(2) . . . . ?
O4 C46 C31 F51 -147(2) . . . . ?
O4 C46 C31 F53 -28.3(19) . . . . ?
O4 C46 C63 F47 77(3) . . . . ?
O4 C46 C63 F49 -163.3(16) . . . . ?
O4 C46 C63 F25 -44(2) . . . . ?
O6 Al1 O1 C48 -161.3(6) . . . . ?
O6 Al1 O4 C46 -69.9(6) . . . . ?
O6 Al1 O8 C5 -48.3(8) . . . . ?
O6 C36 C9 F8 -72.9(5) . . . . ?
O6 C36 C9 F26 165.9(5) . . . . ?
O6 C36 C9 F42 45.7(6) . . . . ?
O6 C36 C39 F12 39.9(5) . . . . ?
O6 C36 C39 F32 160.2(4) . . . . ?
O6 C36 C39 F38 -78.5(5) . . . . ?
O6 C36 C43 F14 -79.6(5) . . . . ?
O6 C36 C43 F16 37.8(6) . . . . ?
O6 C36 C43 F24 159.3(5) . . . . ?
F28 C33 C5 O8 -163.3(5) . . . . ?
F28 C33 C5 C19 -45.0(6) . . . . ?
F28 C33 C5 C51 75.5(6) . . . . ?
F40 C19 C5 O8 79.4(5) . . . . ?
F40 C19 C5 C33 -41.0(6) . . . . ?
F40 C19 C5 C51 -162.1(5) . . . . ?
O8 Al1 O1 C48 78.9(6) . . . . ?
O8 Al1 O4 C46 49.9(6) . . . . ?
O8 Al1 O6 C36 150.7(7) . . . . ?
O8 C5 C51 F27 75.2(7) . . . . ?
O8 C5 C51 F7 -46.4(7) . . . . ?
O8 C5 C51 F2 -164.4(6) . . . . ?
F48 C19 C5 O8 -160.5(4) . . . . ?
F48 C19 C5 C33 79.1(6) . . . . ?
F48 C19 C5 C51 -42.0(6) . . . . ?
C1 C4 C6 C38 0.3(7) . . . . ?
C1 C18 C20 C38 -0.3(7) . . . . ?
C4 C1 C18 Sb1 -178.0(3) . . . . ?
C4 C1 C18 C20 0.3(7) . . . . ?
C4 C6 C38 C20 -0.4(7) . . . . ?
C8 C26 C58 C42 -0.9(8) . . . . ?
C8 C30 C64 C42 0.7(8) . . . . ?
C14 C28 C34 Ta1 -65.1(3) . . . . ?
C14 C28 C34 C22 0.1(5) . . . . ?
C14 C28 C44 C45 158.5(5) . . . . ?
C14 C28 C44 C23 -82.5(6) . . . . ?
C14 C28 C44 C3 36.3(7) . . . . ?
C18 C1 C4 C6 -0.3(7) . . . . ?
C18 C20 C38 C6 0.3(7) . . . . ?
C26 C8 C30 C64 -3.1(7) . . . . ?
C28 C14 C62 Ta1 64.6(3) . . . . ?
C28 C14 C62 C22 0.4(5) . . . . ?
C30 C8 C26 C58 3.2(7) . . . . ?
C32 C22 C34 Ta1 -127.3(4) . . . . ?
C32 C22 C34 C28 167.8(4) . . . . ?
C32 C22 C62 Ta1 128.1(4) . . . . ?
C32 C22 C62 C14 -167.9(4) . . . . ?
C34 C22 C32 C24 38.2(6) . . . . ?
C34 C22 C32 C35 160.6(4) . . . . ?
C34 C22 C32 C37 -81.4(6) . . . . ?
C34 C22 C62 Ta1 -64.3(3) . . . . ?
C34 C22 C62 C14 -0.3(5) . . . . ?
C34 C28 C44 C45 -38.8(7) . . . . ?
C34 C28 C44 C23 80.2(6) . . . . ?
C34 C28 C44 C3 -160.9(5) . . . . ?
C40 C17 C11 Ta2 -63.6(3) . . . . ?
C40 C17 C11 C56 0.7(5) . . . . ?
C44 C28 C34 Ta1 129.3(4) . . . . ?
C44 C28 C34 C22 -165.5(4) . . . . ?
C54 C40 C2 Ta2 -126.9(4) . . . . ?
C54 C40 C2 C56 167.8(4) . . . . ?
C54 C40 C17 Ta2 127.6(4) . . . . ?
C54 C40 C17 C11 -168.7(4) . . . . ?
C58 C42 C64 C30 1.6(9) . . . . ?
C60 C56 C2 Ta2 129.6(4) . . . . ?
C60 C56 C2 C40 -164.9(4) . . . . ?
C60 C56 C11 Ta2 -131.0(5) . . . . ?
C60 C56 C11 C17 164.2(4) . . . . ?
C62 C14 C28 Ta1 -64.9(3) . . . . ?
C62 C14 C28 C34 -0.3(5) . . . . ?
C62 C14 C28 C44 165.4(4) . . . . ?
C62 C22 C32 C24 -156.6(4) . . . . ?
C62 C22 C32 C35 -34.3(6) . . . . ?
C62 C22 C32 C37 83.7(6) . . . . ?
C62 C22 C34 Ta1 65.1(3) . . . . ?
C62 C22 C34 C28 0.2(5) . . . . ?
C64 C42 C58 C26 -1.4(8) . . . . ?
C2 C40 C54 C21 28.3(7) . . . . ?
C2 C40 C54 C47 -91.0(6) . . . . ?
C2 C40 C54 C49 151.3(5) . . . . ?
C2 C40 C17 Ta2 -64.2(3) . . . . ?
C2 C40 C17 C11 -0.5(5) . . . . ?
C2 C56 C60 C50 -45.0(6) . . . . ?
C2 C56 C60 C41 73.4(6) . . . . ?
C2 C56 C60 C13 -168.4(5) . . . . ?
C2 C56 C11 Ta2 64.3(3) . . . . ?
C2 C56 C11 C17 -0.6(5) . . . . ?
C33 C5 C51 F27 -162.2(5) . . . . ?
C33 C5 C51 F7 76.1(7) . . . . ?
C33 C5 C51 F2 -41.9(8) . . . . ?
C17 C40 C54 C21 -166.0(5) . . . . ?
C17 C40 C54 C47 74.7(6) . . . . ?
C17 C40 C54 C49 -43.0(6) . . . . ?
C17 C40 C2 Ta2 65.5(3) . . . . ?
C17 C40 C2 C56 0.2(5) . . . . ?
C9 C36 C39 F12 -79.5(5) . . . . ?
C9 C36 C39 F32 40.8(6) . . . . ?
C9 C36 C39 F38 162.1(4) . . . . ?
C9 C36 C43 F14 43.2(5) . . . . ?
C9 C36 C43 F16 160.7(4) . . . . ?
C9 C36 C43 F24 -77.8(6) . . . . ?
C19 C5 C51 F27 -42.6(7) . . . . ?
C19 C5 C51 F7 -164.2(5) . . . . ?
C19 C5 C51 F2 77.8(7) . . . . ?
C39 C36 C9 F8 45.2(6) . . . . ?
C39 C36 C9 F26 -76.1(6) . . . . ?
C39 C36 C9 F42 163.7(4) . . . . ?
C39 C36 C43 F14 161.3(4) . . . . ?
C39 C36 C43 F16 -81.2(5) . . . . ?
C39 C36 C43 F24 40.2(6) . . . . ?
C43 C36 C9 F8 162.7(4) . . . . ?
C43 C36 C9 F26 41.4(6) . . . . ?
C43 C36 C9 F42 -78.8(5) . . . . ?
C43 C36 C39 F12 162.0(4) . . . . ?
C43 C36 C39 F32 -77.7(5) . . . . ?
C43 C36 C39 F38 43.6(5) . . . . ?
C11 C56 C60 C50 152.8(5) . . . . ?
C11 C56 C60 C41 -88.7(6) . . . . ?
C11 C56 C60 C13 29.4(7) . . . . ?
C11 C56 C2 Ta2 -65.2(3) . . . . ?
C11 C56 C2 C40 0.2(5) . . . . ?
C25 C46 C53 F34 166.5(6) . . . . ?
C25 C46 C53 F54 -71.8(8) . . . . ?
C25 C46 C53 F33 48.2(9) . . . . ?
C25 C46 C27 F18 -77.7(6) . . . . ?
C25 C46 C27 F50 42.3(7) . . . . ?
C25 C46 C27 F52 165.3(6) . . . . ?
C53 C46 C25 F1 -75.3(8) . . . . ?
C53 C46 C25 F10 166.1(7) . . . . ?
C53 C46 C25 F31 43.7(9) . . . . ?
C53 C46 C27 F18 162.5(5) . . . . ?
C53 C46 C27 F50 -77.5(7) . . . . ?
C53 C46 C27 F52 45.5(7) . . . . ?
C27 C46 C25 F1 166.9(6) . . . . ?
C27 C46 C25 F10 48.4(8) . . . . ?
C27 C46 C25 F31 -74.1(7) . . . . ?
C27 C46 C53 F34 -75.2(7) . . . . ?
C27 C46 C53 F54 46.5(8) . . . . ?
C27 C46 C53 F33 166.5(7) . . . . ?
C55 C48 C7 F46 -78.6(9) . . . . ?
C55 C48 C7 F17 165.0(7) . . . . ?
C55 C48 C7 F35 43.9(9) . . . . ?
C55 C48 C57 F4 161.6(12) . . . . ?
C55 C48 C57 F36 -77.9(10) . . . . ?
C55 C48 C57 F15 42.3(9) . . . . ?
C7 C48 C55 F30 43.3(10) . . . . ?
C7 C48 C55 F44 164.3(11) . . . . ?
C7 C48 C55 F29 -78.4(9) . . . . ?
C7 C48 C57 F4 -79.9(12) . . . . ?
C7 C48 C57 F36 40.5(9) . . . . ?
C7 C48 C57 F15 160.8(7) . . . . ?
C57 C48 C55 F30 161.5(9) . . . . ?
C57 C48 C55 F44 -77.4(12) . . . . ?
C57 C48 C55 F29 39.9(10) . . . . ?
C57 C48 C7 F46 159.3(8) . . . . ?
C57 C48 C7 F17 42.9(9) . . . . ?
C57 C48 C7 F35 -78.2(8) . . . . ?
C29 C48 C59 F5 -49(2) . . . . ?
C29 C48 C59 F43 -166(2) . . . . ?
C29 C48 C59 F11 78.8(15) . . . . ?
C29 C48 C15 F9 -163.5(13) . . . . ?
C29 C48 C15 F19 -47(2) . . . . ?
C29 C48 C15 F21 75(2) . . . . ?
C59 C48 C29 F37 82(2) . . . . ?
C59 C48 C29 F39 -159.8(13) . . . . ?
C59 C48 C29 F41 -40.5(16) . . . . ?
C59 C48 C15 F9 -51.8(15) . . . . ?
C59 C48 C15 F19 64(2) . . . . ?
C59 C48 C15 F21 -174(2) . . . . ?
C15 C48 C29 F37 -157(2) . . . . ?
C15 C48 C29 F39 -38.9(15) . . . . ?
C15 C48 C29 F41 80.4(15) . . . . ?
C15 C48 C59 F5 -160(2) . . . . ?
C15 C48 C59 F43 83(2) . . . . ?
C15 C48 C59 F11 -32.5(17) . . . . ?
C61 C46 C31 F3 -156(2) . . . . ?
C61 C46 C31 F51 -32(3) . . . . ?
C61 C46 C31 F53 86.7(19) . . . . ?
C61 C46 C63 F47 -40(3) . . . . ?
C61 C46 C63 F49 80(2) . . . . ?
C61 C46 C63 F25 -160.6(19) . . . . ?
C31 C46 C61 F45 -40(2) . . . . ?
C31 C46 C61 F23 -156(3) . . . . ?
C31 C46 C61 F13 77(2) . . . . ?
C31 C46 C63 F47 -160(2) . . . . ?
C31 C46 C63 F49 -40(2) . . . . ?
C31 C46 C63 F25 80(2) . . . . ?
C63 C46 C61 F45 -165(2) . . . . ?
C63 C46 C61 F23 80(3) . . . . ?
C63 C46 C61 F13 -48(2) . . . . ?
C63 C46 C31 F3 -37(3) . . . . ?
C63 C46 C31 F51 86(3) . . . . ?
C63 C46 C31 F53 -155.0(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cr888_cua_abs
_database_code_depnum_ccdc_archive 'CCDC 2280524'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H43 As O2 P4 Ta, Al C16 F36 O4'
_chemical_formula_sum            'C46 H45 Al As F37 O6 P4 Ta'
_chemical_formula_weight         1803.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H53O6AlF37P4AsTa
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4865(2)
_cell_length_b                   14.5949(3)
_cell_length_c                   21.4991(5)
_cell_angle_alpha                79.473(2)
_cell_angle_beta                 79.942(2)
_cell_angle_gamma                85.7070(10)
_cell_volume                     3182.19(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    43399
_cell_measurement_temperature    122.98(14)
_cell_measurement_theta_max      66.7530
_cell_measurement_theta_min      4.0260
_shelx_estimated_absorpt_T_max   0.510
_shelx_estimated_absorpt_T_min   0.246
_exptl_absorpt_coefficient_mu    6.282
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.216
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1762
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 9 2 0.0442
-6 -4 -5 0.1657
-6 -6 -4 0.1728
-1 -9 -2 0.1586
1 -9 -1 0.1369
3 -8 0 0.1274
5 -6 2 0.1364
7 0 4 0.1193
-1 1 13 0.0821
-2 8 -4 0.1078
0 -4 12 0.1088
3 -4 -11 0.0733
0 5 12 0.0654
2 0 14 0.0977
-1 -3 -14 0.0884
1 9 8 0.0242
-3 8 0 0.1159
6 -2 -3 0.0996
0 7 -7 0.0660
-4 -2 9 0.1387
-1 -7 6 0.1411
1 -2 -13 0.0444
-1 1 13 0.0685
-6 -3 -9 0.1553
-3 -8 -8 0.1650

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.124
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1137 9.4471 1.7694 0.1029 0.4260 0.8989
-6.3195 -4.0281 -4.5211 -0.2324 -0.9695 0.0780
-5.6783 -5.7428 -4.4448 -0.2312 -0.9637 -0.1338
-1.1445 -9.4285 -2.3852 -0.1337 -0.5547 -0.8213
1.2701 -9.1231 -0.8798 -0.0578 -0.2380 -0.9695
2.9805 -8.1281 0.3267 0.0041 0.0202 -0.9998
4.6187 -6.3569 1.6296 0.0720 0.3032 -0.9502
6.7101 -0.2515 3.9852 0.1991 0.8321 -0.5177
-1.4898 0.9661 12.8565 0.9540 -0.2823 0.1013
-2.4492 7.9220 -3.5364 -0.2445 0.0728 0.9669
0.1928 -3.5539 11.6935 0.8580 -0.2541 -0.4464
2.5260 -4.4393 -10.8870 -0.8158 0.2411 -0.5257
-0.3281 5.2683 12.3973 0.8935 0.0707 0.4434
1.6597 -0.0888 13.6489 0.9714 0.0766 -0.2249
-0.5780 -3.0933 -13.7353 -0.9842 -0.0778 -0.1590
1.2196 8.7657 7.5200 0.5082 0.4826 0.7133
-3.0074 8.1042 -0.3749 -0.0071 -0.0244 0.9997
6.2440 -1.5722 -2.6711 -0.2758 0.7780 -0.5646
0.0062 7.2341 -6.8858 -0.5202 0.3988 0.7552
-3.8391 -1.9786 9.1738 0.7255 -0.6882 0.0043
-0.5076 -7.4021 6.4157 0.4932 -0.4677 -0.7335
1.3391 -1.7059 -12.9881 -0.9596 0.2302 -0.1619
-1.0186 0.7565 13.1768 0.9714 -0.2330 0.0459
-5.5820 -3.2039 -9.4312 -0.6021 -0.7853 0.1439
-2.6775 -8.3209 -7.6804 -0.5011 -0.6528 -0.5681

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55899
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.937
_diffrn_reflns_theta_max         66.937
_diffrn_reflns_theta_min         3.426
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.98(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  37.00   1.00    1.00    --    0.00-121.00 -49.00   25
  2  ω     35.00  64.00   1.00    1.00    --    0.00-152.00 150.00   29
  3  ω     80.00 105.00   1.00    4.00    --   86.50 152.00-166.00   25
  4  ω     39.00  64.00   1.00    4.00    --   86.50-152.00 150.00   25
  5  ω     94.00 119.00   1.00    4.00    --   86.50 121.00  33.00   25
  6  ω     37.00  62.00   1.00    4.00    --   86.50-121.00 -49.00   25
  7  ω   -123.00 -96.00   1.00    4.00    --  -90.00 152.00-166.00   27
  8  ω   -146.00-121.00   1.00    4.00    --  -90.00-152.00 150.00   25
  9  ω    -79.00 -52.00   1.00    4.00    --  -90.00 121.00  33.00   27
 10  ω   -156.00-131.00   1.00    4.00    --  -90.00-121.00 -49.00   25
 11  ω     40.00  65.00   1.00    1.00    --    0.00 178.00   0.00   25
 12  ω    -42.00  28.00   1.00    1.00    --    0.00 -77.00-120.00   70
 13  ω    -42.00  15.00   1.00    1.00    --    0.00 -77.00 150.00   57
 14  ω    -31.00  20.00   1.00    1.00    --    0.00  77.00  90.00   51
 15  ω    -22.00  16.00   1.00    1.00    --    0.00  77.00   0.00   38
 16  ω    -78.00 -37.00   1.00    4.00    --  -90.00  77.00 120.00   41
 17  ω    -94.00 -47.00   1.00    4.00    --  -90.00  30.00-150.00   47
 18  ω   -171.00-105.00   1.00    4.00    --  -90.00 -94.00  60.00   66
 19  ω   -109.00 -67.00   1.00    4.00    --  -90.00 125.00  90.00   42
 20  ω   -107.00 -28.00   1.00    4.00    --  -90.00 125.00 -60.00   79
 21  ω    -90.00 -23.00   1.00    4.00    --  -90.00 116.00   4.26   67
 22  ω    -40.00 -12.00   1.00    4.00    --  -90.00 101.00 100.44   28
 23  ω   -150.00-103.00   1.00    4.00    --  -90.00 -61.00  60.00   47
 24  ω   -111.00 -81.00   1.00    4.00    --  -90.00 125.00-180.00   30
 25  ω   -103.00 -53.00   1.00    4.00    --  -90.00  77.00-120.00   50
 26  ω   -134.00 -97.00   1.00    4.00    --  -90.00-125.00  60.00   37
 27  ω    -67.00 -25.00   1.00    4.00    --  -90.00  77.00  30.00   42
 28  ω   -136.00 -67.00   1.00    4.00    --  -90.00 -45.00 120.00   69
 29  ω   -159.00-102.00   1.00    4.00    --  -90.00 -61.00 -60.00   57
 30  ω   -159.00-132.00   1.00    4.00    --  -90.00 -45.00-180.00   27
 31  ω    -94.00 -69.00   1.00    4.00    --  -90.00 -45.00-180.00   25
 32  ω   -107.00 -41.00   1.00    4.00    --  -90.00 125.00 150.00   66
 33  ω    -83.00 -38.00   1.00    4.00    --  -90.00 148.00 177.97   45
 34  ω    -90.00 -48.00   1.00    4.00    --  -90.00 101.00 100.44   42
 35  ω   -103.00 -32.00   1.00    4.00    --  -90.00 101.00  66.33   71
 36  ω   -108.00 -71.00   1.00    4.00    --  -90.00 137.00  87.42   37
 37  ω   -114.00 -89.00   1.00    4.00    --  -90.00  45.00  30.00   25
 38  ω   -104.00 -77.00   1.00    4.00    --  -90.00  45.00 120.00   27
 39  ω    -76.00 -43.00   1.00    4.00    --  -90.00  45.00 120.00   33
 40  ω    -91.00 -64.00   1.00    4.00    --  -90.00  47.00 -70.04   27
 41  ω    -90.00 -49.00   1.00    4.00    --  -90.00 125.00-120.00   41
 42  ω    -97.00 -64.00   1.00    4.00    --  -90.00 -65.00 -48.40   33
 43  ω   -121.00 -89.00   1.00    4.00    --  -90.00  77.00  30.00   32
 44  ω   -153.00-124.00   1.00    4.00    --  -90.00 -65.00 -48.40   29
 45  ω   -152.00-125.00   1.00    4.00    --  -90.00 -45.00  90.00   27
 46  ω   -103.00 -78.00   1.00    4.00    --  -90.00  99.00 -12.79   25
 47  ω    -67.00 -40.00   1.00    4.00    --  -90.00  99.00 -12.79   27
 48  ω   -107.00 -59.00   1.00    4.00    --  -90.00 100.00 133.64   48
 49  ω    -46.00 -21.00   1.00    4.00    --  -90.00  47.00 -70.04   25
 50  ω    -77.00 -50.00   1.00    4.00    --  -90.00  15.00 -60.00   27
 51  ω   -145.00-120.00   1.00    4.00    --  -90.00-125.00 -30.00   25
 52  ω   -161.00-123.00   1.00    4.00    --  -90.00-125.00 120.00   38
 53  ω   -170.00-105.00   1.00    4.00    --  -90.00 -94.00-180.00   65
 54  ω   -164.00-105.00   1.00    4.00    --  -90.00 -94.00  30.00   59
 55  ω    -97.00 -70.00   1.00    4.00    --  -90.00 125.00 -30.00   27
 56  ω   -129.00 -97.00   1.00    4.00    --  -90.00 148.00 177.97   32
 57  ω   -150.00 -97.00   1.00    4.00    --  -90.00 -61.00 -30.00   53
 58  ω   -108.00 -83.00   1.00    4.00    --  -90.00 114.00 -52.85   25
 59  ω    -87.00 -62.00   1.00    4.00    --  -90.00  61.00-120.00   25
 60  ω   -108.00 -83.00   1.00    4.00    --  -90.00  61.00  60.00   25
 61  ω   -121.00 -89.00   1.00    4.00    --  -90.00 -45.00   0.00   32
 62  ω   -129.00-104.00   1.00    4.00    --  -90.00 -70.00  10.79   25
 63  ω    -94.00 -45.00   1.00    4.00    --  -90.00  77.00 -90.00   49
 64  ω    -93.00 -68.00   1.00    4.00    --  -90.00  77.00  90.00   25
 65  ω   -125.00 -66.00   1.00    4.00    --  -90.00  15.00-180.00   59
 66  ω    -94.00 -68.00   1.00    4.00    --  -90.00  15.00   0.00   26
 67  ω   -157.00-130.00   1.00    4.00    --  -90.00 -45.00   0.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136659000
_diffrn_orient_matrix_UB_12      -0.0025844000
_diffrn_orient_matrix_UB_13      0.0728126000
_diffrn_orient_matrix_UB_21      0.1317033000
_diffrn_orient_matrix_UB_22      0.0454001000
_diffrn_orient_matrix_UB_23      -0.0101050000
_diffrn_orient_matrix_UB_31      -0.0690833000
_diffrn_orient_matrix_UB_32      0.0973727000
_diffrn_orient_matrix_UB_33      -0.0074440000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11169
_reflns_number_total             11297
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.411
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1268
_refine_ls_number_reflns         11297
_refine_ls_number_restraints     404
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+7.9316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C43-C11
 1.53 with sigma of 0.02
 C49-C9
 1.53 with sigma of 0.02
 C39A-F36A
 1.33 with sigma of 0.02
 F17A-C39A = F7A-C39A
 1.33 with sigma of 0.02
 O3-C11
 2.4 with sigma of 0.04
 F17A-F7A
 2.2 with sigma of 0.04
 F7A-F36A
 2.2 with sigma of 0.04
 F36A-F17A
 2.2 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C3 \\sim C33: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C47 \\sim C2: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C11 \\sim C35: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C45 \\sim C37: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F3 \\sim F16: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C43 \\sim C29 \\sim C37 \\sim C45 \\sim C23 \\sim C41 \\sim C11 \\sim C35:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C47 \\sim C2 \\sim C5 \\sim C25 \\sim C33 \\sim C3 \\sim C9 \\sim C49: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F19 \\sim F32: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F37 \\sim F24 \\sim F42 \\sim F39 \\sim F41 \\sim F48: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F5 \\sim F44: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
F46 \\sim F46A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C39A \\sim C39: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C19A \\sim C19 \\sim F30A \\sim F30 \\sim F2A \\sim F2 \\sim F40A \\sim F40:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F56A \\sim F56 \\sim C21A \\sim F35A \\sim C21 \\sim F10 \\sim F35: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
F26A \\sim F26: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
3. Others
 Sof(F9)=Sof(F37)=Sof(F19)=Sof(F39)=Sof(F5)=Sof(F41)=Sof(F21)=Sof(F43)=Sof(O3)=
 Sof(F11)=Sof(C43)=Sof(C11)=Sof(C45)=Sof(C23)=1-FVAR(1)
 Sof(F12)=Sof(F24)=Sof(F32)=Sof(F42)=Sof(F44)=Sof(F48)=Sof(F50)=Sof(F15)=
 Sof(O5)=Sof(F31)=Sof(C29)=Sof(C35)=Sof(C37)=Sof(C41)=FVAR(1)
 Sof(F45)=Sof(F23)=Sof(F47)=Sof(F3)=Sof(F49)=Sof(F25)=Sof(F51)=Sof(O7)=
 Sof(F13)=Sof(F53)=Sof(C47)=Sof(C3)=Sof(C49)=Sof(C25)=1-FVAR(2)
 Sof(F1)=Sof(F4)=Sof(F14)=Sof(F16)=Sof(F34)=Sof(F52)=Sof(F54)=Sof(O2)=Sof(F29)=
 Sof(F33)=Sof(C2)=Sof(C33)=Sof(C9)=Sof(C5)=FVAR(2)
 Sof(F6A)=Sof(F28A)=Sof(F20A)=Sof(F18A)=Sof(F46A)=Sof(F22A)=Sof(F26A)=Sof(F8A)=
 Sof(F38A)=1-FVAR(3)
 Sof(F6)=Sof(F8)=Sof(F18)=Sof(F20)=Sof(F22)=Sof(F26)=Sof(F28)=Sof(F38)=
 Sof(F46)=FVAR(3)
 Sof(F30A)=Sof(F36A)=Sof(F40A)=Sof(F56A)=Sof(F7A)=Sof(F2A)=Sof(F17A)=Sof(F35A)=
 Sof(C19A)=Sof(C39A)=Sof(C21A)=1-FVAR(4)
 Sof(F30)=Sof(F36)=Sof(F40)=Sof(F56)=Sof(F7)=Sof(F2)=Sof(F17)=Sof(F35)=
 Sof(C19)=Sof(C39)=Sof(C21)=FVAR(4)
 Fixed X: C2(0.170609)
 Fixed Y: C2(-0.04276)
 Fixed Z: C2(0.81342)
4.a Ternary CH refined with riding coordinates:
 C32(H32), C44(H44)
4.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C42(H42A,H42B), C36(H36A,H36B), C46(H46A,H46B), C38(H38A,
 H38B), C40(H40A,H40B), C54(H54A,H54B), C48(H48A,H48B), C50(H50A,H50B),
 C52(H52A,H52B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ta1 Ta -0.21947(2) 0.63539(2) 0.69986(2) 0.02683(7) Uani 1 1 d . . . . .
As02 As -0.42237(4) 0.60966(3) 0.89155(2) 0.03667(12) Uani 1 1 d . . . . .
P1 P -0.37903(10) 0.70353(8) 0.78986(5) 0.0352(2) Uani 1 1 d . . . . .
Al1 Al 0.08086(10) 0.14683(7) 0.75946(5) 0.0254(2) Uani 1 1 d . . . . .
P3 P -0.30602(11) 0.80287(7) 0.66230(5) 0.0376(2) Uani 1 1 d . . . . .
P2 P -0.21921(11) 0.79006(8) 0.74817(5) 0.0368(2) Uani 1 1 d . . . . .
P4 P -0.45911(10) 0.70653(8) 0.70424(5) 0.0364(2) Uani 1 1 d . . . . .
F1 F 0.0736(16) -0.1047(11) 0.7407(7) 0.065(4) Uani 0.656(19) 1 d . . P A 1
F4 F -0.0557(17) -0.0424(13) 0.8104(9) 0.050(3) Uani 0.656(19) 1 d . . P A 1
F6 F 0.1902(5) 0.1840(4) 0.5880(2) 0.0587(11) Uani 0.857(9) 1 d . . P B 1
F8 F -0.0480(9) 0.2707(7) 0.5537(4) 0.0544(16) Uani 0.857(9) 1 d . . P B 1
F10 F 0.4158(3) 0.3028(2) 0.81350(16) 0.0666(9) Uani 1 1 d . U . . .
O6 O -0.0023(3) 0.1283(2) 0.70097(14) 0.0446(8) Uani 1 1 d . . . . .
O8 O 0.1987(4) 0.2248(3) 0.72704(16) 0.0539(9) Uani 1 1 d . . . . .
O4 O -0.4032(3) 0.4630(2) 0.76283(15) 0.0430(7) Uani 1 1 d . . . . .
F12 F -0.0318(10) 0.3509(10) 0.8764(7) 0.060(3) Uani 0.695(14) 1 d . . P A 1
F14 F 0.0350(15) -0.1815(10) 0.8350(5) 0.047(2) Uani 0.656(19) 1 d . . P A 1
F16 F 0.1995(15) -0.1447(15) 0.9117(9) 0.058(3) Uani 0.656(19) 1 d . U P A 1
F18 F -0.0909(6) -0.0078(4) 0.6383(3) 0.0656(15) Uani 0.857(9) 1 d . . P B 1
F20 F 0.1588(5) 0.0382(4) 0.6231(3) 0.0707(14) Uani 0.857(9) 1 d . . P B 1
F22 F -0.1732(6) 0.1067(4) 0.5778(3) 0.0621(14) Uani 0.857(9) 1 d . . P B 1
F24 F -0.2748(17) 0.2578(11) 0.7763(9) 0.079(4) Uani 0.695(14) 1 d . U P A 1
F26 F -0.1845(4) 0.2656(3) 0.6400(2) 0.0592(12) Uani 0.857(9) 1 d . U P B 1
O1 O -0.0836(3) 0.5751(3) 0.82624(15) 0.0492(8) Uani 1 1 d . . . . .
F28 F 0.0894(8) 0.1087(5) 0.5377(4) 0.0654(17) Uani 0.857(9) 1 d . . P B 1
F30 F 0.2175(4) 0.3982(3) 0.6657(2) 0.0572(10) Uani 0.805(5) 1 d . U P C 1
F32 F -0.2304(8) 0.2320(5) 0.9611(3) 0.0546(16) Uani 0.695(14) 1 d . U P A 1
F34 F 0.243(2) 0.0083(12) 0.8955(7) 0.079(4) Uani 0.656(19) 1 d . . P A 1
F36 F 0.5338(14) 0.2664(9) 0.6935(7) 0.089(3) Uani 0.805(5) 1 d . . P C 1
F38 F 0.0082(4) 0.3034(2) 0.6388(2) 0.0528(11) Uani 0.857(9) 1 d . . P B 1
F40 F 0.3855(8) 0.4229(8) 0.7039(5) 0.075(3) Uani 0.805(5) 1 d . U P C 1
F42 F -0.3598(14) 0.2136(8) 0.8687(6) 0.063(3) Uani 0.695(14) 1 d . U P A 1
F44 F -0.2277(12) 0.3722(8) 0.8633(8) 0.068(2) Uani 0.695(14) 1 d . U P A 1
F46 F -0.2301(4) 0.0853(4) 0.6799(2) 0.0617(12) Uani 0.857(9) 1 d . U P B 1
F48 F -0.2459(19) 0.1161(8) 0.8194(10) 0.072(3) Uani 0.695(14) 1 d . U P A 1
F50 F -0.0350(7) 0.1777(4) 0.9473(4) 0.0538(15) Uani 0.695(14) 1 d . . P A 1
F52 F 0.3956(10) -0.0642(9) 0.8029(4) 0.060(2) Uani 0.656(19) 1 d . . P A 1
F54 F 0.2924(8) -0.1841(6) 0.7928(4) 0.060(2) Uani 0.656(19) 1 d . . P A 1
F56 F 0.2343(5) 0.2347(4) 0.84394(19) 0.0684(13) Uani 0.805(5) 1 d . U P C 1
F7 F 0.4039(5) 0.2865(4) 0.6221(2) 0.0751(14) Uani 0.805(5) 1 d . . P C 1
O2 O 0.1706(8) 0.0469(4) 0.7829(5) 0.0338(16) Uani 0.656(19) 1 d . . P A 1
F29 F 0.0479(8) -0.0323(8) 0.9140(4) 0.062(2) Uani 0.656(19) 1 d . . P A 1
F15 F -0.1878(8) 0.0929(3) 0.9421(3) 0.0590(17) Uani 0.695(14) 1 d . . P A 1
O5 O -0.0251(5) 0.1710(6) 0.8260(3) 0.0432(17) Uani 0.695(14) 1 d . . P A 1
F31 F -0.0763(8) 0.3530(6) 0.7791(3) 0.070(2) Uani 0.695(14) 1 d . . P A 1
C20 C 0.1053(4) 0.6971(3) 0.63181(19) 0.0329(8) Uani 1 1 d . . . . .
C26 C 0.0756(4) 0.8008(3) 0.6102(2) 0.0381(9) Uani 1 1 d . . . . .
H26A H 0.056698 0.811256 0.566361 0.057 Uiso 1 1 calc R U . . .
H26B H 0.150743 0.836101 0.611478 0.057 Uiso 1 1 calc R U . . .
H26C H 0.000320 0.821624 0.638991 0.057 Uiso 1 1 calc R U . . .
F2 F 0.1941(5) 0.4022(4) 0.7656(3) 0.0863(15) Uani 0.805(5) 1 d . U P C 1
F33 F 0.3187(6) -0.0692(7) 0.7190(2) 0.062(2) Uani 0.656(19) 1 d . . P A 1
C56 C -0.0190(4) 0.1420(3) 0.63945(19) 0.0336(8) Uani 1 1 d . . . . .
F17 F 0.4206(6) 0.1498(4) 0.6823(3) 0.0877(18) Uani 0.805(5) 1 d . . P C 1
C30 C -0.3411(4) 0.5218(3) 0.74077(19) 0.0330(8) Uani 1 1 d . . . . .
C28 C -0.1300(4) 0.5970(3) 0.7809(2) 0.0378(9) Uani 1 1 d . . . . .
C8 C -0.0105(4) 0.6399(3) 0.63235(18) 0.0296(8) Uani 1 1 d . . . . .
F35 F 0.4057(5) 0.1584(3) 0.8057(3) 0.0802(16) Uani 0.805(5) 1 d . U P C 1
C4 C -0.1339(4) 0.5117(3) 0.6430(2) 0.0342(9) Uani 1 1 d . . . . .
H4 H -0.165223 0.450567 0.656355 0.041 Uiso 1 1 calc R U . . .
C57 C 0.3045(4) 0.2674(3) 0.7327(2) 0.0392(10) Uani 1 1 d . . . . .
C1 C -0.1856(4) 0.5832(3) 0.59880(18) 0.0331(8) Uani 1 1 d . . . . .
C6 C -0.0296(4) 0.5451(3) 0.6637(2) 0.0337(8) Uani 1 1 d . . . . .
H6 H 0.020351 0.510632 0.693709 0.040 Uiso 1 1 calc R U . . .
C29 C -0.130(2) 0.2149(8) 0.8528(9) 0.0383(19) Uani 0.695(14) 1 d . U P A 1
C10 C -0.1082(4) 0.6621(3) 0.59283(18) 0.0302(8) Uani 1 1 d . . . . .
H10 H -0.120168 0.720737 0.566365 0.036 Uiso 1 1 calc R U . . .
C32 C -0.6132(4) 0.6221(3) 0.8995(2) 0.0356(9) Uani 1 1 d . . . . .
H32 H -0.641766 0.689277 0.889371 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1060(5) 0.1158(4) 0.5959(2) 0.0485(11) Uani 1 1 d . . . . .
C34 C -0.6584(4) 0.5669(4) 0.8539(2) 0.0419(10) Uani 1 1 d . . . . .
H34A H -0.622580 0.501849 0.861481 0.050 Uiso 1 1 calc R U . . .
H34B H -0.625289 0.594994 0.808976 0.050 Uiso 1 1 calc R U . . .
C31 C -0.0590(5) 0.2459(3) 0.6172(3) 0.0453(11) Uani 1 1 d . . . . .
C22 C 0.2171(4) 0.6635(3) 0.5830(2) 0.0428(10) Uani 1 1 d . . . . .
H22A H 0.190678 0.672899 0.540692 0.064 Uiso 1 1 calc R U . . .
H22B H 0.237574 0.597044 0.596816 0.064 Uiso 1 1 calc R U . . .
H22C H 0.293809 0.699174 0.580639 0.064 Uiso 1 1 calc R U . . .
C2 C 0.170609 -0.042760 0.813420 0.0392(15) Uani 0.656(19) 1 d . U P A 1
C42 C -0.6684(5) 0.5815(4) 0.9691(2) 0.0458(11) Uani 1 1 d . . . . .
H42A H -0.632024 0.517169 0.980142 0.055 Uiso 1 1 calc R U . . .
H42B H -0.642606 0.619558 0.998204 0.055 Uiso 1 1 calc R U . . .
C36 C -0.8066(4) 0.5669(4) 0.8640(2) 0.0430(10) Uani 1 1 d . . . . .
H36A H -0.842356 0.631496 0.853387 0.052 Uiso 1 1 calc R U . . .
H36B H -0.833794 0.529398 0.834931 0.052 Uiso 1 1 calc R U . . .
C12 C -0.2827(5) 0.5714(3) 0.5556(2) 0.0426(10) Uani 1 1 d . . . . .
C24 C 0.1496(4) 0.6814(3) 0.6970(2) 0.0406(10) Uani 1 1 d . . . . .
H24A H 0.230853 0.712655 0.693137 0.061 Uiso 1 1 calc R U . . .
H24B H 0.163438 0.614366 0.711794 0.061 Uiso 1 1 calc R U . . .
H24C H 0.083035 0.707075 0.727953 0.061 Uiso 1 1 calc R U . . .
C14 C -0.2011(7) 0.5413(5) 0.4953(3) 0.0652(16) Uani 1 1 d . . . . .
H14A H -0.142139 0.590589 0.473522 0.098 Uiso 1 1 calc R U . . .
H14B H -0.258623 0.530592 0.466210 0.098 Uiso 1 1 calc R U . . .
H14C H -0.150580 0.483680 0.507682 0.098 Uiso 1 1 calc R U . . .
C33 C 0.0579(18) -0.0984(13) 0.8039(10) 0.040(3) Uani 0.656(19) 1 d . U P A 1
C44 C -0.3879(5) 0.7036(4) 0.9426(2) 0.0478(11) Uani 1 1 d . . . . .
H44 H -0.418066 0.676102 0.988507 0.057 Uiso 1 1 calc R U . . .
C17 C -0.1298(5) 0.0804(4) 0.6340(2) 0.0477(11) Uani 1 1 d . . . . .
C16 C -0.3570(5) 0.6627(4) 0.5364(2) 0.0524(12) Uani 1 1 d . . . . .
H16A H -0.413195 0.680070 0.574284 0.079 Uiso 1 1 calc R U . . .
H16B H -0.410158 0.655199 0.504547 0.079 Uiso 1 1 calc R U . . .
H16C H -0.295682 0.711791 0.517896 0.079 Uiso 1 1 calc R U . . .
C46 C -0.4564(6) 0.7971(4) 0.9318(3) 0.0570(13) Uani 1 1 d . . . . .
H46A H -0.551222 0.789788 0.939446 0.068 Uiso 1 1 calc R U . . .
H46B H -0.430262 0.828193 0.886912 0.068 Uiso 1 1 calc R U . . .
C38 C -0.8599(5) 0.5264(4) 0.9331(2) 0.0525(12) Uani 1 1 d . . . . .
H38A H -0.955832 0.528749 0.939235 0.063 Uiso 1 1 calc R U . . .
H38B H -0.829526 0.460224 0.942630 0.063 Uiso 1 1 calc R U . . .
C35 C -0.1143(12) 0.3233(10) 0.8410(6) 0.045(2) Uani 0.695(14) 1 d . U P A 1
C9 C 0.1698(16) -0.0488(9) 0.8849(7) 0.046(2) Uani 0.656(19) 1 d . U P A 1
C40 C -0.8160(5) 0.5804(5) 0.9786(3) 0.0589(14) Uani 1 1 d . . . . .
H40A H -0.849288 0.551738 1.023349 0.071 Uiso 1 1 calc R U . . .
H40B H -0.852508 0.645322 0.971326 0.071 Uiso 1 1 calc R U . . .
C54 C -0.2400(5) 0.7090(5) 0.9356(3) 0.0574(14) Uani 1 1 d . . . . .
H54A H -0.200120 0.645613 0.945849 0.069 Uiso 1 1 calc R U . . .
H54B H -0.204000 0.735630 0.890726 0.069 Uiso 1 1 calc R U . . .
C37 C -0.2530(12) 0.2037(7) 0.8284(6) 0.040(2) Uani 0.695(14) 1 d . U P A 1
C18 C -0.3783(6) 0.4965(5) 0.5880(3) 0.0675(17) Uani 1 1 d . . . . .
H18A H -0.330372 0.438144 0.601695 0.101 Uiso 1 1 calc R U . . .
H18B H -0.433280 0.486452 0.557565 0.101 Uiso 1 1 calc R U . . .
H18C H -0.432541 0.516709 0.625390 0.101 Uiso 1 1 calc R U . . .
C19 C 0.2749(8) 0.3747(6) 0.7155(4) 0.0500(17) Uani 0.805(5) 1 d . U P C 1
C39 C 0.4208(8) 0.2413(6) 0.6809(5) 0.0603(19) Uani 0.805(5) 1 d . U P C 1
C48 C -0.4216(7) 0.8574(5) 0.9781(3) 0.0763(19) Uani 1 1 d . . . . .
H48A H -0.462262 0.920801 0.968914 0.092 Uiso 1 1 calc R U . . .
H48B H -0.456640 0.829646 1.022840 0.092 Uiso 1 1 calc R U . . .
C5 C 0.2974(12) -0.0939(10) 0.7826(6) 0.045(2) Uani 0.656(19) 1 d . U P A 1
C41 C -0.1468(11) 0.1799(7) 0.9274(5) 0.042(2) Uani 0.695(14) 1 d . U P A 1
C21 C 0.3394(8) 0.2445(6) 0.7999(4) 0.0587(18) Uani 0.805(5) 1 d . U P C 1
C50 C -0.2772(8) 0.8641(6) 0.9713(3) 0.091(3) Uani 1 1 d . . . . .
H50A H -0.243928 0.898723 0.928114 0.109 Uiso 1 1 calc R U . . .
H50B H -0.258069 0.899810 1.003319 0.109 Uiso 1 1 calc R U . . .
C52 C -0.2080(7) 0.7698(6) 0.9805(3) 0.078(2) Uani 1 1 d . . . . .
H52A H -0.233006 0.738219 1.025397 0.093 Uiso 1 1 calc R U . . .
H52B H -0.113289 0.777722 0.972744 0.093 Uiso 1 1 calc R U . . .
F9 F -0.049(4) 0.349(2) 0.8710(17) 0.099(13) Uani 0.305(14) 1 d . . P A 2
F37 F -0.262(4) 0.232(3) 0.7726(16) 0.072(7) Uani 0.305(14) 1 d . U P A 2
F19 F -0.179(2) 0.2089(13) 0.9601(9) 0.068(5) Uani 0.305(14) 1 d . U P A 2
F39 F -0.350(4) 0.182(2) 0.8782(18) 0.091(8) Uani 0.305(14) 1 d . U P A 2
F5 F -0.262(4) 0.351(2) 0.864(2) 0.108(9) Uani 0.305(14) 1 d . U P A 2
F41 F -0.241(5) 0.085(2) 0.822(2) 0.079(7) Uani 0.305(14) 1 d . U P A 2
F21 F 0.0197(15) 0.1808(9) 0.9198(7) 0.052(3) Uani 0.305(14) 1 d . . P A 2
F43 F -0.1263(14) 0.0877(8) 0.9175(7) 0.059(3) Uani 0.305(14) 1 d . . P A 2
O3 O -0.0204(8) 0.2210(10) 0.7997(5) 0.026(3) Uani 0.305(14) 1 d D . P A 2
F11 F -0.1254(13) 0.3907(8) 0.7907(5) 0.052(3) Uani 0.305(14) 1 d . . P A 2
C43 C -0.129(5) 0.2346(19) 0.850(2) 0.038(3) Uani 0.305(14) 1 d D U P A 2
C11 C -0.145(3) 0.3399(19) 0.8507(14) 0.041(4) Uani 0.305(14) 1 d D U P A 2
C45 C -0.250(3) 0.169(2) 0.8293(16) 0.043(4) Uani 0.305(14) 1 d . U P A 2
C23 C -0.100(2) 0.1757(18) 0.9126(11) 0.041(3) Uani 0.305(14) 1 d . U P A 2
F45 F 0.057(2) -0.0986(18) 0.7407(11) 0.046(6) Uani 0.344(19) 1 d . . P A 2
F23 F -0.066(4) -0.063(3) 0.8250(18) 0.062(7) Uani 0.344(19) 1 d . . P A 2
F47 F 0.060(4) -0.178(2) 0.8386(16) 0.096(12) Uani 0.344(19) 1 d . . P A 2
F3 F 0.237(3) -0.140(3) 0.9056(19) 0.076(7) Uani 0.344(19) 1 d . U P A 2
F49 F 0.233(4) -0.0113(16) 0.9122(11) 0.054(5) Uani 0.344(19) 1 d . . P A 2
F25 F 0.388(3) -0.034(3) 0.8088(18) 0.146(15) Uani 0.344(19) 1 d . . P A 2
F51 F 0.315(2) -0.1531(15) 0.7822(14) 0.139(12) Uani 0.344(19) 1 d . . P A 2
O7 O 0.1218(17) 0.0503(7) 0.8105(8) 0.034(3) Uani 0.344(19) 1 d . . P A 2
F13 F 0.0459(16) -0.0764(14) 0.9285(7) 0.061(4) Uani 0.344(19) 1 d . . P A 2
F53 F 0.2915(13) -0.0169(14) 0.7201(5) 0.058(4) Uani 0.344(19) 1 d . . P A 2
C47 C 0.1600(16) -0.0438(9) 0.8176(7) 0.040(2) Uani 0.344(19) 1 d . U P A 2
C3 C 0.039(4) -0.086(3) 0.7966(19) 0.038(3) Uani 0.344(19) 1 d . U P A 2
C49 C 0.162(3) -0.0751(16) 0.8930(13) 0.039(3) Uani 0.344(19) 1 d . U P A 2
C25 C 0.286(3) -0.0620(16) 0.7769(13) 0.045(3) Uani 0.344(19) 1 d . U P A 2
F6A F 0.221(2) 0.130(3) 0.6085(14) 0.068(10) Uani 0.143(9) 1 d . . P B 2
F28A F 0.112(6) 0.145(2) 0.533(3) 0.073(13) Uani 0.143(9) 1 d . . P B 2
F20A F 0.123(3) 0.0140(17) 0.5972(11) 0.056(7) Uani 0.143(9) 1 d . . P B 2
F18A F -0.121(5) -0.005(3) 0.6697(18) 0.086(13) Uani 0.143(9) 1 d . . P B 2
F46A F -0.236(2) 0.129(2) 0.6470(18) 0.080(7) Uani 0.143(9) 1 d . U P B 2
F22A F -0.124(4) 0.069(3) 0.5720(18) 0.077(10) Uani 0.143(9) 1 d . . P B 2
F26A F -0.119(3) 0.2730(17) 0.6611(13) 0.068(7) Uani 0.143(9) 1 d . U P B 2
F8A F -0.085(7) 0.258(5) 0.565(4) 0.11(3) Uani 0.143(9) 1 d . . P B 2
F38A F 0.068(3) 0.2886(13) 0.6015(13) 0.059(7) Uani 0.143(9) 1 d . . P B 2
F30A F 0.318(2) 0.3683(14) 0.6396(9) 0.074(4) Uani 0.195(5) 1 d . U P C 2
F36A F 0.523(5) 0.291(3) 0.696(2) 0.087(18) Uani 0.195(5) 1 d D . P C 2
F40A F 0.349(3) 0.426(3) 0.7205(19) 0.055(5) Uani 0.195(5) 1 d . U P C 2
F56A F 0.2208(17) 0.3307(16) 0.8294(10) 0.074(4) Uani 0.195(5) 1 d . U P C 2
F7A F 0.441(3) 0.198(3) 0.6513(12) 0.14(2) Uani 0.195(5) 1 d D . P C 2
F2A F 0.168(2) 0.3949(13) 0.7154(13) 0.076(4) Uani 0.195(5) 1 d . U P C 2
F17A F 0.469(3) 0.1463(15) 0.7491(13) 0.132(14) Uani 0.195(5) 1 d D . P C 2
F35A F 0.299(3) 0.1845(18) 0.8437(10) 0.075(4) Uani 0.195(5) 1 d . U P C 2
C19A C 0.305(4) 0.358(3) 0.694(2) 0.060(4) Uani 0.195(5) 1 d . U P C 2
C39A C 0.439(3) 0.2210(18) 0.7088(12) 0.059(5) Uani 0.195(5) 1 d D U P C 2
C21A C 0.291(5) 0.283(3) 0.813(2) 0.067(4) Uani 0.195(5) 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ta1 P1 2.6184(11) . ?
Ta1 P3 2.5793(11) . ?
Ta1 P2 2.6521(11) . ?
Ta1 P4 2.6389(11) . ?
Ta1 C30 2.131(4) . ?
Ta1 C28 2.090(4) . ?
Ta1 C8 2.406(4) . ?
Ta1 C4 2.396(4) . ?
Ta1 C1 2.392(4) . ?
Ta1 C6 2.397(4) . ?
Ta1 C10 2.369(4) . ?
As02 P1 2.3484(12) . ?
As02 C32 1.976(4) . ?
As02 C44 1.994(5) . ?
P1 P2 2.1415(15) . ?
P1 P4 2.1449(15) . ?
Al1 O6 1.720(3) . ?
Al1 O8 1.711(3) . ?
Al1 O2 1.720(5) . ?
Al1 O5 1.724(5) . ?
Al1 O3 1.702(9) . ?
Al1 O7 1.698(10) . ?
P3 P2 2.1696(16) . ?
P3 P4 2.1763(16) . ?
F1 C33 1.36(2) . ?
F4 C33 1.39(3) . ?
F6 C15 1.348(7) . ?
F8 C31 1.334(10) . ?
F10 C21 1.313(8) . ?
F10 C21A 1.36(4) . ?
O6 C56 1.341(5) . ?
O8 C57 1.346(5) . ?
O4 C30 1.102(5) . ?
F12 C35 1.373(19) . ?
F14 C33 1.29(2) . ?
F16 C9 1.45(2) . ?
F18 C17 1.313(8) . ?
F20 C15 1.308(7) . ?
F22 C17 1.345(7) . ?
F24 C37 1.29(2) . ?
F26 C31 1.350(7) . ?
O1 C28 1.147(5) . ?
F28 C15 1.315(9) . ?
F30 C19 1.300(9) . ?
F32 C41 1.324(11) . ?
F34 C9 1.25(2) . ?
F36 C39 1.351(15) . ?
F38 C31 1.328(6) . ?
F40 C19 1.363(12) . ?
F42 C37 1.306(18) . ?
F44 C35 1.398(16) . ?
F46 C17 1.318(7) . ?
F48 C37 1.322(12) . ?
F50 C41 1.313(11) . ?
F52 C5 1.315(17) . ?
F54 C5 1.298(13) . ?
F56 C21 1.320(10) . ?
F7 C39 1.349(10) . ?
O2 C2 1.353(6) . ?
F29 C9 1.347(17) . ?
F15 C41 1.335(11) . ?
O5 C29 1.33(2) . ?
F31 C35 1.321(14) . ?
C20 C26 1.525(6) . ?
C20 C8 1.521(5) . ?
C20 C22 1.545(6) . ?
C20 C24 1.526(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
F2 C19 1.351(9) . ?
F33 C5 1.332(13) . ?
C56 C15 1.539(7) . ?
C56 C31 1.554(6) . ?
C56 C17 1.554(6) . ?
F17 C39 1.329(10) . ?
C8 C6 1.437(6) . ?
C8 C10 1.425(6) . ?
F35 C21 1.385(11) . ?
C4 H4 0.9500 . ?
C4 C1 1.421(6) . ?
C4 C6 1.401(6) . ?
C57 C19 1.562(9) . ?
C57 C39 1.575(10) . ?
C57 C21 1.525(8) . ?
C57 C19A 1.43(4) . ?
C57 C39A 1.56(3) . ?
C57 C21A 1.76(4) . ?
C1 C10 1.432(6) . ?
C1 C12 1.531(6) . ?
C6 H6 0.9500 . ?
C29 C35 1.572(14) . ?
C29 C37 1.50(3) . ?
C29 C41 1.58(2) . ?
C10 H10 0.9500 . ?
C32 H32 1.0000 . ?
C32 C34 1.531(6) . ?
C32 C42 1.533(6) . ?
C15 F6A 1.32(2) . ?
C15 F28A 1.33(5) . ?
C15 F20A 1.48(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C36 1.532(6) . ?
C31 F26A 1.15(3) . ?
C31 F8A 1.18(8) . ?
C31 F38A 1.47(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C2 C33 1.55(2) . ?
C2 C9 1.521(16) . ?
C2 C5 1.578(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C40 1.527(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C38 1.519(6) . ?
C12 C14 1.540(7) . ?
C12 C16 1.520(7) . ?
C12 C18 1.525(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C46 1.493(8) . ?
C44 C54 1.539(7) . ?
C17 F18A 1.34(5) . ?
C17 F46A 1.29(3) . ?
C17 F22A 1.36(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C48 1.547(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C40 1.513(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C52 1.517(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C50 1.505(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C52 1.504(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
F9 C11 1.19(5) . ?
F37 C45 1.41(5) . ?
F19 C23 1.34(2) . ?
F39 C45 1.38(5) . ?
F5 C11 1.22(4) . ?
F41 C45 1.26(3) . ?
F21 C23 1.30(3) . ?
F43 C23 1.32(3) . ?
O3 C43 1.45(5) . ?
F11 C11 1.35(3) . ?
C43 C11 1.537(19) . ?
C43 C45 1.80(7) . ?
C43 C23 1.53(5) . ?
F45 C3 1.23(5) . ?
F23 C3 1.23(6) . ?
F47 C3 1.50(5) . ?
F3 C49 1.21(5) . ?
F49 C49 1.39(4) . ?
F25 C25 1.49(4) . ?
F51 C25 1.33(2) . ?
O7 C47 1.390(17) . ?
F13 C49 1.32(3) . ?
F53 C25 1.27(3) . ?
C47 C3 1.62(4) . ?
C47 C49 1.60(3) . ?
C47 C25 1.48(3) . ?
F30A C19A 1.13(5) . ?
F36A C39A 1.35(2) . ?
F40A C19A 1.39(6) . ?
F56A C21A 1.04(5) . ?
F7A C39A 1.337(19) . ?
F2A C19A 1.53(5) . ?
F17A C39A 1.318(19) . ?
F35A C21A 1.47(5) . ?

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
P1 Ta1 P2 47.94(3) . . ?
P1 Ta1 P4 48.15(3) . . ?
P3 Ta1 P1 66.81(4) . . ?
P3 Ta1 P2 48.98(4) . . ?
P3 Ta1 P4 49.28(4) . . ?
P4 Ta1 P2 75.18(3) . . ?
C30 Ta1 P1 77.72(11) . . ?
C30 Ta1 P3 123.67(11) . . ?
C30 Ta1 P2 124.86(11) . . ?
C30 Ta1 P4 74.41(11) . . ?
C30 Ta1 C8 130.81(14) . . ?
C30 Ta1 C4 74.97(15) . . ?
C30 Ta1 C1 90.00(14) . . ?
C30 Ta1 C6 97.40(15) . . ?
C30 Ta1 C10 124.94(14) . . ?
C28 Ta1 P1 76.12(12) . . ?
C28 Ta1 P3 123.38(13) . . ?
C28 Ta1 P2 74.40(13) . . ?
C28 Ta1 P4 123.26(12) . . ?
C28 Ta1 C30 85.62(16) . . ?
C28 Ta1 C8 89.99(15) . . ?
C28 Ta1 C4 99.42(16) . . ?
C28 Ta1 C1 132.30(16) . . ?
C28 Ta1 C6 75.96(16) . . ?
C28 Ta1 C10 124.69(15) . . ?
C8 Ta1 P1 147.78(9) . . ?
C8 Ta1 P3 99.23(10) . . ?
C8 Ta1 P2 100.57(10) . . ?
C8 Ta1 P4 142.22(10) . . ?
C4 Ta1 P1 152.59(10) . . ?
C4 Ta1 P3 132.38(10) . . ?
C4 Ta1 P2 157.65(11) . . ?
C4 Ta1 P4 124.12(11) . . ?
C4 Ta1 C8 57.50(14) . . ?
C4 Ta1 C6 34.00(14) . . ?
C1 Ta1 P1 148.55(11) . . ?
C1 Ta1 P3 98.15(11) . . ?
C1 Ta1 P2 140.45(10) . . ?
C1 Ta1 P4 100.80(11) . . ?
C1 Ta1 C8 58.45(13) . . ?
C1 Ta1 C4 34.54(15) . . ?
C1 Ta1 C6 57.55(15) . . ?
C6 Ta1 P1 151.94(11) . . ?
C6 Ta1 P3 133.53(10) . . ?
C6 Ta1 P2 125.04(10) . . ?
C6 Ta1 P4 157.38(11) . . ?
C6 Ta1 C8 34.82(14) . . ?
C10 Ta1 P1 146.85(10) . . ?
C10 Ta1 P3 80.06(10) . . ?
C10 Ta1 P2 108.30(10) . . ?
C10 Ta1 P4 109.91(10) . . ?
C10 Ta1 C8 34.71(14) . . ?
C10 Ta1 C4 57.06(14) . . ?
C10 Ta1 C1 35.02(13) . . ?
C10 Ta1 C6 57.15(14) . . ?
C32 As02 P1 96.01(13) . . ?
C32 As02 C44 101.5(2) . . ?
C44 As02 P1 97.33(15) . . ?
As02 P1 Ta1 118.00(5) . . ?
P2 P1 Ta1 66.85(4) . . ?
P2 P1 As02 129.91(6) . . ?
P2 P1 P4 97.70(6) . . ?
P4 P1 Ta1 66.42(4) . . ?
P4 P1 As02 131.15(6) . . ?
O6 Al1 O2 108.8(3) . . ?
O6 Al1 O5 110.7(2) . . ?
O8 Al1 O6 109.88(16) . . ?
O8 Al1 O2 102.1(3) . . ?
O8 Al1 O5 116.9(3) . . ?
O2 Al1 O5 107.8(5) . . ?
O3 Al1 O6 103.7(4) . . ?
O3 Al1 O8 96.2(4) . . ?
O7 Al1 O6 116.1(4) . . ?
O7 Al1 O8 117.4(5) . . ?
O7 Al1 O3 110.8(8) . . ?
P2 P3 Ta1 67.26(4) . . ?
P2 P3 P4 95.91(6) . . ?
P4 P3 Ta1 66.79(4) . . ?
P1 P2 Ta1 65.21(4) . . ?
P1 P2 P3 83.18(6) . . ?
P3 P2 Ta1 63.76(4) . . ?
P1 P4 Ta1 65.42(4) . . ?
P1 P4 P3 82.94(6) . . ?
P3 P4 Ta1 63.93(4) . . ?
C56 O6 Al1 150.7(3) . . ?
C57 O8 Al1 149.5(3) . . ?
C2 O2 Al1 147.4(6) . . ?
C29 O5 Al1 151.3(9) . . ?
C26 C20 C22 108.9(4) . . ?
C26 C20 C24 109.9(3) . . ?
C8 C20 C26 111.1(3) . . ?
C8 C20 C22 106.6(3) . . ?
C8 C20 C24 112.2(3) . . ?
C24 C20 C22 108.0(4) . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C56 C15 111.1(4) . . ?
O6 C56 C31 109.9(4) . . ?
O6 C56 C17 108.4(3) . . ?
C15 C56 C31 109.2(4) . . ?
C15 C56 C17 109.5(4) . . ?
C17 C56 C31 108.6(4) . . ?
O4 C30 Ta1 178.8(4) . . ?
O1 C28 Ta1 178.4(4) . . ?
C20 C8 Ta1 129.8(3) . . ?
C6 C8 Ta1 72.2(2) . . ?
C6 C8 C20 126.4(4) . . ?
C10 C8 Ta1 71.2(2) . . ?
C10 C8 C20 127.1(4) . . ?
C10 C8 C6 105.6(3) . . ?
Ta1 C4 H4 120.9 . . ?
C1 C4 Ta1 72.5(2) . . ?
C1 C4 H4 125.3 . . ?
C6 C4 Ta1 73.0(2) . . ?
C6 C4 H4 125.3 . . ?
C6 C4 C1 109.5(4) . . ?
O8 C57 C19 107.0(4) . . ?
O8 C57 C39 108.8(5) . . ?
O8 C57 C21 113.1(4) . . ?
O8 C57 C19A 108.3(16) . . ?
O8 C57 C39A 116.8(10) . . ?
O8 C57 C21A 108.3(13) . . ?
C19 C57 C39 107.2(5) . . ?
C21 C57 C19 109.2(5) . . ?
C21 C57 C39 111.3(6) . . ?
C19A C57 C39A 104(2) . . ?
C19A C57 C21A 108(2) . . ?
C39A C57 C21A 111.3(19) . . ?
C4 C1 Ta1 72.9(2) . . ?
C4 C1 C10 105.8(4) . . ?
C4 C1 C12 126.4(4) . . ?
C10 C1 Ta1 71.6(2) . . ?
C10 C1 C12 126.5(4) . . ?
C12 C1 Ta1 130.3(3) . . ?
Ta1 C6 H6 120.3 . . ?
C8 C6 Ta1 72.9(2) . . ?
C8 C6 H6 125.5 . . ?
C4 C6 Ta1 73.0(2) . . ?
C4 C6 C8 108.9(4) . . ?
C4 C6 H6 125.5 . . ?
O5 C29 C35 111.5(13) . . ?
O5 C29 C37 115.4(14) . . ?
O5 C29 C41 107.6(12) . . ?
C35 C29 C41 107.1(13) . . ?
C37 C29 C35 104.6(11) . . ?
C37 C29 C41 110.3(14) . . ?
Ta1 C10 H10 119.3 . . ?
C8 C10 Ta1 74.1(2) . . ?
C8 C10 C1 110.2(4) . . ?
C8 C10 H10 124.9 . . ?
C1 C10 Ta1 73.4(2) . . ?
C1 C10 H10 124.9 . . ?
As02 C32 H32 110.1 . . ?
C34 C32 As02 109.7(3) . . ?
C34 C32 H32 110.1 . . ?
C34 C32 C42 110.0(4) . . ?
C42 C32 As02 106.8(3) . . ?
C42 C32 H32 110.1 . . ?
F6 C15 C56 108.7(4) . . ?
F20 C15 F6 108.4(5) . . ?
F20 C15 F28 110.1(6) . . ?
F20 C15 C56 109.7(4) . . ?
F28 C15 F6 105.6(5) . . ?
F28 C15 C56 114.1(5) . . ?
F6A C15 C56 120.7(12) . . ?
F6A C15 F28A 106(3) . . ?
F6A C15 F20A 98(2) . . ?
F28A C15 C56 117(3) . . ?
F28A C15 F20A 99.8(19) . . ?
F20A C15 C56 112.1(11) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 C36 110.8(4) . . ?
H34A C34 H34B 108.1 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
F8 C31 F26 105.0(6) . . ?
F8 C31 C56 113.8(6) . . ?
F26 C31 C56 111.8(4) . . ?
F38 C31 F8 108.4(6) . . ?
F38 C31 F26 105.3(5) . . ?
F38 C31 C56 111.9(4) . . ?
F26A C31 C56 107.4(11) . . ?
F26A C31 F8A 127(4) . . ?
F26A C31 F38A 109(2) . . ?
F8A C31 C56 111(4) . . ?
F8A C31 F38A 98(3) . . ?
F38A C31 C56 101.2(9) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C2 C33 114.3(6) . . ?
O2 C2 C9 111.3(5) . . ?
O2 C2 C5 107.2(5) . . ?
C33 C2 C5 104.9(9) . . ?
C9 C2 C33 109.1(9) . . ?
C9 C2 C5 109.8(7) . . ?
C32 C42 H42A 109.5 . . ?
C32 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C40 C42 C32 110.7(4) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C34 C36 H36A 109.6 . . ?
C34 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C38 C36 C34 110.4(4) . . ?
C38 C36 H36A 109.6 . . ?
C38 C36 H36B 109.6 . . ?
C1 C12 C14 105.7(4) . . ?
C16 C12 C1 111.2(4) . . ?
C16 C12 C14 109.3(4) . . ?
C16 C12 C18 109.4(5) . . ?
C18 C12 C1 111.7(4) . . ?
C18 C12 C14 109.5(4) . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F1 C33 F4 101.0(15) . . ?
F1 C33 C2 107.7(14) . . ?
F4 C33 C2 108.3(15) . . ?
F14 C33 F1 106.0(17) . . ?
F14 C33 F4 109.2(17) . . ?
F14 C33 C2 122.4(14) . . ?
As02 C44 H44 105.8 . . ?
C46 C44 As02 117.7(3) . . ?
C46 C44 H44 105.8 . . ?
C46 C44 C54 113.1(5) . . ?
C54 C44 As02 107.7(3) . . ?
C54 C44 H44 105.8 . . ?
F18 C17 F22 107.8(5) . . ?
F18 C17 F46 106.9(5) . . ?
F18 C17 C56 111.3(4) . . ?
F22 C17 C56 111.6(4) . . ?
F46 C17 F22 107.1(5) . . ?
F46 C17 C56 111.9(4) . . ?
F18A C17 C56 111.4(19) . . ?
F18A C17 F22A 108(2) . . ?
F46A C17 C56 105.7(15) . . ?
F46A C17 F18A 116(2) . . ?
F46A C17 F22A 105(2) . . ?
F22A C17 C56 110(2) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C44 C46 H46A 109.8 . . ?
C44 C46 H46B 109.8 . . ?
C44 C46 C48 109.5(5) . . ?
H46A C46 H46B 108.2 . . ?
C48 C46 H46A 109.8 . . ?
C48 C46 H46B 109.8 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C38 C36 110.6(4) . . ?
C40 C38 H38A 109.5 . . ?
C40 C38 H38B 109.5 . . ?
F12 C35 F44 99.5(11) . . ?
F12 C35 C29 114.1(13) . . ?
F44 C35 C29 112.8(13) . . ?
F31 C35 F12 110.6(11) . . ?
F31 C35 F44 110.5(12) . . ?
F31 C35 C29 109.2(10) . . ?
F16 C9 C2 108.2(12) . . ?
F34 C9 F16 114.1(16) . . ?
F34 C9 F29 109.5(15) . . ?
F34 C9 C2 111.7(10) . . ?
F29 C9 F16 103.8(10) . . ?
F29 C9 C2 109.2(12) . . ?
C42 C40 H40A 109.4 . . ?
C42 C40 H40B 109.4 . . ?
C38 C40 C42 111.3(4) . . ?
C38 C40 H40A 109.4 . . ?
C38 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C44 C54 H54A 109.7 . . ?
C44 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C52 C54 C44 109.8(5) . . ?
C52 C54 H54A 109.7 . . ?
C52 C54 H54B 109.7 . . ?
F24 C37 F42 103.3(12) . . ?
F24 C37 F48 109.0(15) . . ?
F24 C37 C29 117.9(13) . . ?
F42 C37 F48 106.4(13) . . ?
F42 C37 C29 115.1(14) . . ?
F48 C37 C29 104.6(13) . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F30 C19 F40 107.5(8) . . ?
F30 C19 F2 106.9(7) . . ?
F30 C19 C57 113.4(6) . . ?
F40 C19 C57 111.3(8) . . ?
F2 C19 F40 109.2(8) . . ?
F2 C19 C57 108.3(6) . . ?
F36 C39 C57 110.3(9) . . ?
F7 C39 F36 108.4(9) . . ?
F7 C39 C57 109.9(6) . . ?
F17 C39 F36 111.6(9) . . ?
F17 C39 F7 109.2(8) . . ?
F17 C39 C57 107.5(7) . . ?
C46 C48 H48A 109.4 . . ?
C46 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C50 C48 C46 111.2(5) . . ?
C50 C48 H48A 109.4 . . ?
C50 C48 H48B 109.4 . . ?
F52 C5 F33 106.0(9) . . ?
F52 C5 C2 107.1(10) . . ?
F54 C5 F52 113.7(11) . . ?
F54 C5 F33 104.9(10) . . ?
F54 C5 C2 113.8(9) . . ?
F33 C5 C2 111.1(7) . . ?
F32 C41 F15 107.4(9) . . ?
F32 C41 C29 113.8(10) . . ?
F50 C41 F32 107.8(9) . . ?
F50 C41 F15 106.8(7) . . ?
F50 C41 C29 110.3(10) . . ?
F15 C41 C29 110.4(9) . . ?
F10 C21 F56 109.9(7) . . ?
F10 C21 F35 106.0(6) . . ?
F10 C21 C57 115.5(5) . . ?
F56 C21 F35 106.0(6) . . ?
F56 C21 C57 111.0(6) . . ?
F35 C21 C57 107.8(7) . . ?
C48 C50 H50A 109.1 . . ?
C48 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C52 C50 C48 112.3(6) . . ?
C52 C50 H50A 109.1 . . ?
C52 C50 H50B 109.1 . . ?
C54 C52 H52A 109.2 . . ?
C54 C52 H52B 109.2 . . ?
C50 C52 C54 111.9(6) . . ?
C50 C52 H52A 109.2 . . ?
C50 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C43 O3 Al1 149.0(14) . . ?
O3 C43 C11 107(2) . . ?
O3 C43 C45 101(3) . . ?
O3 C43 C23 108(3) . . ?
C11 C43 C45 124(4) . . ?
C23 C43 C11 114(3) . . ?
C23 C43 C45 102(2) . . ?
F9 C11 F5 140(4) . . ?
F9 C11 F11 104(3) . . ?
F9 C11 C43 99(3) . . ?
F5 C11 F11 100(3) . . ?
F5 C11 C43 102(3) . . ?
F11 C11 C43 112(2) . . ?
F37 C45 C43 93(3) . . ?
F39 C45 F37 111(3) . . ?
F39 C45 C43 99(3) . . ?
F41 C45 F37 113(4) . . ?
F41 C45 F39 110(4) . . ?
F41 C45 C43 128(4) . . ?
F19 C23 C43 107(3) . . ?
F21 C23 F19 109(2) . . ?
F21 C23 F43 109.5(18) . . ?
F21 C23 C43 112(2) . . ?
F43 C23 F19 106.9(19) . . ?
F43 C23 C43 112(2) . . ?
C47 O7 Al1 146.2(12) . . ?
O7 C47 C3 100.8(16) . . ?
O7 C47 C49 104.6(13) . . ?
O7 C47 C25 112.8(13) . . ?
C49 C47 C3 111.4(19) . . ?
C25 C47 C3 113(2) . . ?
C25 C47 C49 113.4(17) . . ?
F45 C3 F23 123(4) . . ?
F45 C3 F47 108(3) . . ?
F45 C3 C47 115(3) . . ?
F23 C3 F47 99(3) . . ?
F23 C3 C47 113(4) . . ?
F47 C3 C47 91(2) . . ?
F3 C49 F49 94(3) . . ?
F3 C49 F13 117(2) . . ?
F3 C49 C47 114(3) . . ?
F49 C49 C47 108.1(17) . . ?
F13 C49 F49 108(2) . . ?
F13 C49 C47 113(2) . . ?
F51 C25 F25 100(2) . . ?
F51 C25 C47 111.0(19) . . ?
F53 C25 F25 111(2) . . ?
F53 C25 F51 116(2) . . ?
F53 C25 C47 111.8(17) . . ?
C47 C25 F25 106(2) . . ?
C57 C19A F2A 101(3) . . ?
F30A C19A C57 123(4) . . ?
F30A C19A F40A 117(4) . . ?
F30A C19A F2A 106(3) . . ?
F40A C19A C57 114(4) . . ?
F40A C19A F2A 87(3) . . ?
F36A C39A C57 105(3) . . ?
F7A C39A C57 110(2) . . ?
F7A C39A F36A 103(3) . . ?
F17A C39A C57 112(2) . . ?
F17A C39A F36A 116(3) . . ?
F17A C39A F7A 109(3) . . ?
F10 C21A C57 100(3) . . ?
F10 C21A F35A 97(3) . . ?
F56A C21A F10 116(4) . . ?
F56A C21A C57 118(3) . . ?
F56A C21A F35A 123(4) . . ?
F35A C21A C57 99(3) . . ?

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
Ta1 C8 C6 C4 64.6(3) . . . . ?
Ta1 C8 C10 C1 -65.1(3) . . . . ?
Ta1 C4 C1 C10 64.6(3) . . . . ?
Ta1 C4 C1 C12 -127.9(4) . . . . ?
Ta1 C4 C6 C8 -64.6(3) . . . . ?
Ta1 C1 C10 C8 65.5(3) . . . . ?
Ta1 C1 C12 C14 176.6(3) . . . . ?
Ta1 C1 C12 C16 58.1(5) . . . . ?
Ta1 C1 C12 C18 -64.4(6) . . . . ?
As02 C32 C34 C36 174.1(3) . . . . ?
As02 C32 C42 C40 -175.2(4) . . . . ?
As02 C44 C46 C48 177.3(4) . . . . ?
As02 C44 C54 C52 -172.4(4) . . . . ?
Al1 O6 C56 C15 54.4(8) . . . . ?
Al1 O6 C56 C31 -66.7(8) . . . . ?
Al1 O6 C56 C17 174.8(5) . . . . ?
Al1 O8 C57 C19 -127.1(7) . . . . ?
Al1 O8 C57 C39 117.5(7) . . . . ?
Al1 O8 C57 C21 -6.7(10) . . . . ?
Al1 O8 C57 C19A -151(2) . . . . ?
Al1 O8 C57 C39A 92.1(13) . . . . ?
Al1 O8 C57 C21A -35(2) . . . . ?
Al1 O2 C2 C33 37.5(15) . . . . ?
Al1 O2 C2 C9 -86.6(12) . . . . ?
Al1 O2 C2 C5 153.3(12) . . . . ?
Al1 O5 C29 C35 -66(2) . . . . ?
Al1 O5 C29 C37 54(2) . . . . ?
Al1 O5 C29 C41 177.2(10) . . . . ?
Al1 O3 C43 C11 177(2) . . . . ?
Al1 O3 C43 C45 -52(5) . . . . ?
Al1 O3 C43 C23 55(5) . . . . ?
Al1 O7 C47 C3 -59(3) . . . . ?
Al1 O7 C47 C49 -175(2) . . . . ?
Al1 O7 C47 C25 61(3) . . . . ?
O6 Al1 O8 C57 -169.0(7) . . . . ?
O6 Al1 O2 C2 -69.6(12) . . . . ?
O6 Al1 O5 C29 -44.6(18) . . . . ?
O6 Al1 O3 C43 85(4) . . . . ?
O6 Al1 O7 C47 35(2) . . . . ?
O6 C56 C15 F6 -76.0(5) . . . . ?
O6 C56 C15 F20 42.3(6) . . . . ?
O6 C56 C15 F28 166.4(5) . . . . ?
O6 C56 C15 F6A -35(2) . . . . ?
O6 C56 C15 F28A -165(2) . . . . ?
O6 C56 C15 F20A 80.1(14) . . . . ?
O6 C56 C31 F8 165.0(5) . . . . ?
O6 C56 C31 F26 -76.2(5) . . . . ?
O6 C56 C31 F38 41.7(6) . . . . ?
O6 C56 C31 F26A -32(2) . . . . ?
O6 C56 C31 F8A -174(4) . . . . ?
O6 C56 C31 F38A 82.4(11) . . . . ?
O6 C56 C17 F18 -74.6(6) . . . . ?
O6 C56 C17 F22 165.0(5) . . . . ?
O6 C56 C17 F46 44.9(6) . . . . ?
O6 C56 C17 F18A -42(2) . . . . ?
O6 C56 C17 F46A 85.6(19) . . . . ?
O6 C56 C17 F22A -161.2(19) . . . . ?
O8 Al1 O6 C56 4.8(7) . . . . ?
O8 Al1 O2 C2 174.3(11) . . . . ?
O8 Al1 O5 C29 82.3(17) . . . . ?
O8 Al1 O3 C43 -162(4) . . . . ?
O8 Al1 O7 C47 -98(2) . . . . ?
O8 C57 C19 F30 -43.0(7) . . . . ?
O8 C57 C19 F40 -164.4(7) . . . . ?
O8 C57 C19 F2 75.5(6) . . . . ?
O8 C57 C39 F36 -167.3(8) . . . . ?
O8 C57 C39 F7 73.2(7) . . . . ?
O8 C57 C39 F17 -45.5(7) . . . . ?
O8 C57 C21 F10 -161.1(6) . . . . ?
O8 C57 C21 F56 -35.1(9) . . . . ?
O8 C57 C21 F35 80.6(6) . . . . ?
O8 C57 C19A F30A -67(4) . . . . ?
O8 C57 C19A F40A 142(3) . . . . ?
O8 C57 C19A F2A 50(3) . . . . ?
O8 C57 C39A F36A 157(2) . . . . ?
O8 C57 C39A F7A 46(2) . . . . ?
O8 C57 C39A F17A -76(2) . . . . ?
O8 C57 C21A F10 164.8(19) . . . . ?
O8 C57 C21A F56A -69(4) . . . . ?
O8 C57 C21A F35A 66(3) . . . . ?
O2 Al1 O6 C56 -106.3(7) . . . . ?
O2 Al1 O8 C57 -53.5(8) . . . . ?
O2 Al1 O5 C29 -163.5(17) . . . . ?
O2 C2 C33 F1 64.6(14) . . . . ?
O2 C2 C33 F4 -43.9(16) . . . . ?
O2 C2 C33 F14 -172.3(14) . . . . ?
O2 C2 C9 F16 -167.1(9) . . . . ?
O2 C2 C9 F34 -40.7(16) . . . . ?
O2 C2 C9 F29 80.5(9) . . . . ?
O2 C2 C5 F52 73.1(8) . . . . ?
O2 C2 C5 F54 -160.4(8) . . . . ?
O2 C2 C5 F33 -42.2(10) . . . . ?
O5 Al1 O6 C56 135.4(7) . . . . ?
O5 Al1 O8 C57 63.8(8) . . . . ?
O5 Al1 O2 C2 50.6(12) . . . . ?
O5 C29 C35 F12 -73.2(16) . . . . ?
O5 C29 C35 F44 174.3(14) . . . . ?
O5 C29 C35 F31 51.0(16) . . . . ?
O5 C29 C37 F24 -83.1(13) . . . . ?
O5 C29 C37 F42 154.5(11) . . . . ?
O5 C29 C37 F48 38.1(18) . . . . ?
O5 C29 C41 F32 166.1(10) . . . . ?
O5 C29 C41 F50 44.8(13) . . . . ?
O5 C29 C41 F15 -73.1(14) . . . . ?
C20 C8 C6 Ta1 126.8(4) . . . . ?
C20 C8 C6 C4 -168.6(4) . . . . ?
C20 C8 C10 Ta1 -126.2(4) . . . . ?
C20 C8 C10 C1 168.8(4) . . . . ?
C26 C20 C8 Ta1 -67.3(4) . . . . ?
C26 C20 C8 C6 -164.2(4) . . . . ?
C26 C20 C8 C10 28.7(5) . . . . ?
C4 C1 C10 Ta1 -65.4(3) . . . . ?
C4 C1 C10 C8 0.1(4) . . . . ?
C4 C1 C12 C14 -85.0(5) . . . . ?
C4 C1 C12 C16 156.5(4) . . . . ?
C4 C1 C12 C18 34.0(7) . . . . ?
C1 C4 C6 Ta1 63.8(3) . . . . ?
C1 C4 C6 C8 -0.7(5) . . . . ?
C6 C8 C10 Ta1 64.6(3) . . . . ?
C6 C8 C10 C1 -0.5(4) . . . . ?
C6 C4 C1 Ta1 -64.1(3) . . . . ?
C6 C4 C1 C10 0.4(4) . . . . ?
C6 C4 C1 C12 168.0(4) . . . . ?
C10 C8 C6 Ta1 -63.8(3) . . . . ?
C10 C8 C6 C4 0.7(4) . . . . ?
C10 C1 C12 C14 80.1(6) . . . . ?
C10 C1 C12 C16 -38.4(6) . . . . ?
C10 C1 C12 C18 -160.9(5) . . . . ?
C32 C34 C36 C38 -57.6(5) . . . . ?
C32 C42 C40 C38 56.8(6) . . . . ?
C15 C56 C31 F8 42.9(6) . . . . ?
C15 C56 C31 F26 161.7(4) . . . . ?
C15 C56 C31 F38 -80.5(5) . . . . ?
C15 C56 C31 F26A -154(2) . . . . ?
C15 C56 C31 F8A 64(4) . . . . ?
C15 C56 C31 F38A -39.8(12) . . . . ?
C15 C56 C17 F18 46.8(6) . . . . ?
C15 C56 C17 F22 -73.6(6) . . . . ?
C15 C56 C17 F46 166.3(4) . . . . ?
C15 C56 C17 F18A 80(2) . . . . ?
C15 C56 C17 F46A -153.0(19) . . . . ?
C15 C56 C17 F22A -39.8(19) . . . . ?
C34 C32 C42 C40 -56.2(5) . . . . ?
C34 C36 C38 C40 57.3(6) . . . . ?
C31 C56 C15 F6 45.4(5) . . . . ?
C31 C56 C15 F20 163.8(5) . . . . ?
C31 C56 C15 F28 -72.1(6) . . . . ?
C31 C56 C15 F6A 87(2) . . . . ?
C31 C56 C15 F28A -44(2) . . . . ?
C31 C56 C15 F20A -158.4(14) . . . . ?
C31 C56 C17 F18 166.0(5) . . . . ?
C31 C56 C17 F22 45.5(6) . . . . ?
C31 C56 C17 F46 -74.5(5) . . . . ?
C31 C56 C17 F18A -161(2) . . . . ?
C31 C56 C17 F46A -33.9(19) . . . . ?
C31 C56 C17 F22A 79.4(19) . . . . ?
C22 C20 C8 Ta1 174.2(3) . . . . ?
C22 C20 C8 C6 77.3(5) . . . . ?
C22 C20 C8 C10 -89.9(5) . . . . ?
C42 C32 C34 C36 56.9(5) . . . . ?
C36 C38 C40 C42 -57.2(7) . . . . ?
C12 C1 C10 Ta1 127.0(4) . . . . ?
C12 C1 C10 C8 -167.5(4) . . . . ?
C24 C20 C8 Ta1 56.1(5) . . . . ?
C24 C20 C8 C6 -40.8(5) . . . . ?
C24 C20 C8 C10 152.1(4) . . . . ?
C33 C2 C9 F16 65.9(14) . . . . ?
C33 C2 C9 F34 -167.7(15) . . . . ?
C33 C2 C9 F29 -46.4(10) . . . . ?
C33 C2 C5 F52 -165.0(9) . . . . ?
C33 C2 C5 F54 -38.5(12) . . . . ?
C33 C2 C5 F33 79.7(11) . . . . ?
C44 C46 C48 C50 55.2(8) . . . . ?
C44 C54 C52 C50 -53.7(7) . . . . ?
C17 C56 C15 F6 164.2(4) . . . . ?
C17 C56 C15 F20 -77.4(6) . . . . ?
C17 C56 C15 F28 46.7(6) . . . . ?
C17 C56 C15 F6A -154(2) . . . . ?
C17 C56 C15 F28A 75(2) . . . . ?
C17 C56 C15 F20A -39.6(14) . . . . ?
C17 C56 C31 F8 -76.5(6) . . . . ?
C17 C56 C31 F26 42.3(6) . . . . ?
C17 C56 C31 F38 160.2(5) . . . . ?
C17 C56 C31 F26A 87(2) . . . . ?
C17 C56 C31 F8A -56(4) . . . . ?
C17 C56 C31 F38A -159.1(11) . . . . ?
C46 C44 C54 C52 55.8(6) . . . . ?
C46 C48 C50 C52 -55.4(8) . . . . ?
C35 C29 C37 F24 39.8(19) . . . . ?
C35 C29 C37 F42 -82.6(15) . . . . ?
C35 C29 C37 F48 161.1(13) . . . . ?
C35 C29 C41 F32 46.1(15) . . . . ?
C35 C29 C41 F50 -75.3(15) . . . . ?
C35 C29 C41 F15 166.9(10) . . . . ?
C9 C2 C33 F1 -170.2(12) . . . . ?
C9 C2 C33 F4 81.4(13) . . . . ?
C9 C2 C33 F14 -47.1(19) . . . . ?
C9 C2 C5 F52 -47.9(9) . . . . ?
C9 C2 C5 F54 78.6(11) . . . . ?
C9 C2 C5 F33 -163.3(9) . . . . ?
C54 C44 C46 C48 -56.1(6) . . . . ?
C37 C29 C35 F12 161.4(12) . . . . ?
C37 C29 C35 F44 48.9(18) . . . . ?
C37 C29 C35 F31 -74.4(15) . . . . ?
C37 C29 C41 F32 -67.2(13) . . . . ?
C37 C29 C41 F50 171.5(9) . . . . ?
C37 C29 C41 F15 53.6(15) . . . . ?
C19 C57 C39 F36 77.3(9) . . . . ?
C19 C57 C39 F7 -42.2(8) . . . . ?
C19 C57 C39 F17 -160.9(6) . . . . ?
C19 C57 C21 F10 -41.9(9) . . . . ?
C19 C57 C21 F56 84.0(8) . . . . ?
C19 C57 C21 F35 -160.3(5) . . . . ?
C39 C57 C19 F30 73.5(7) . . . . ?
C39 C57 C19 F40 -47.9(9) . . . . ?
C39 C57 C19 F2 -168.0(6) . . . . ?
C39 C57 C21 F10 76.1(9) . . . . ?
C39 C57 C21 F56 -157.9(7) . . . . ?
C39 C57 C21 F35 -42.2(7) . . . . ?
C48 C50 C52 C54 55.2(8) . . . . ?
C5 C2 C33 F1 -52.6(13) . . . . ?
C5 C2 C33 F4 -161.1(12) . . . . ?
C5 C2 C33 F14 70.5(18) . . . . ?
C5 C2 C9 F16 -48.6(13) . . . . ?
C5 C2 C9 F34 77.9(15) . . . . ?
C5 C2 C9 F29 -160.9(8) . . . . ?
C41 C29 C35 F12 44.3(17) . . . . ?
C41 C29 C35 F44 -68.2(16) . . . . ?
C41 C29 C35 F31 168.6(12) . . . . ?
C41 C29 C37 F24 154.7(12) . . . . ?
C41 C29 C37 F42 32.3(15) . . . . ?
C41 C29 C37 F48 -84.1(17) . . . . ?
C21 C57 C19 F30 -165.8(6) . . . . ?
C21 C57 C19 F40 72.7(8) . . . . ?
C21 C57 C19 F2 -47.4(7) . . . . ?
C21 C57 C39 F36 -42.1(10) . . . . ?
C21 C57 C39 F7 -161.5(6) . . . . ?
C21 C57 C39 F17 79.8(8) . . . . ?
O3 Al1 O6 C56 106.7(8) . . . . ?
O3 Al1 O8 C57 84.0(8) . . . . ?
O3 Al1 O7 C47 153(2) . . . . ?
O3 C43 C11 F9 -69(4) . . . . ?
O3 C43 C11 F5 146(4) . . . . ?
O3 C43 C11 F11 40(4) . . . . ?
O3 C43 C45 F37 -69(3) . . . . ?
O3 C43 C45 F39 179(2) . . . . ?
O3 C43 C45 F41 54(5) . . . . ?
O3 C43 C23 F19 162(2) . . . . ?
O3 C43 C23 F21 42(3) . . . . ?
O3 C43 C23 F43 -81(3) . . . . ?
C11 C43 C45 F37 50(4) . . . . ?
C11 C43 C45 F39 -62(4) . . . . ?
C11 C43 C45 F41 173(4) . . . . ?
C11 C43 C23 F19 44(4) . . . . ?
C11 C43 C23 F21 -76(4) . . . . ?
C11 C43 C23 F43 160(3) . . . . ?
C45 C43 C11 F9 175(4) . . . . ?
C45 C43 C11 F5 30(5) . . . . ?
C45 C43 C11 F11 -76(4) . . . . ?
C45 C43 C23 F19 -92(3) . . . . ?
C45 C43 C23 F21 148(2) . . . . ?
C45 C43 C23 F43 25(3) . . . . ?
C23 C43 C11 F9 50(4) . . . . ?
C23 C43 C11 F5 -95(4) . . . . ?
C23 C43 C11 F11 159(3) . . . . ?
C23 C43 C45 F37 -180(3) . . . . ?
C23 C43 C45 F39 68(3) . . . . ?
C23 C43 C45 F41 -57(5) . . . . ?
O7 Al1 O6 C56 -131.5(10) . . . . ?
O7 Al1 O8 C57 -33.4(10) . . . . ?
O7 Al1 O3 C43 -40(4) . . . . ?
O7 C47 C3 F45 97(3) . . . . ?
O7 C47 C3 F23 -52(3) . . . . ?
O7 C47 C3 F47 -152(2) . . . . ?
O7 C47 C49 F3 -153(3) . . . . ?
O7 C47 C49 F49 -50(3) . . . . ?
O7 C47 C49 F13 69(2) . . . . ?
O7 C47 C25 F25 76(2) . . . . ?
O7 C47 C25 F51 -176(2) . . . . ?
O7 C47 C25 F53 -45(2) . . . . ?
C3 C47 C49 F3 99(3) . . . . ?
C3 C47 C49 F49 -158(3) . . . . ?
C3 C47 C49 F13 -39(2) . . . . ?
C3 C47 C25 F25 -170(2) . . . . ?
C3 C47 C25 F51 -63(3) . . . . ?
C3 C47 C25 F53 68(2) . . . . ?
C49 C47 C3 F45 -152(3) . . . . ?
C49 C47 C3 F23 59(3) . . . . ?
C49 C47 C3 F47 -41(3) . . . . ?
C49 C47 C25 F25 -43(2) . . . . ?
C49 C47 C25 F51 65(3) . . . . ?
C49 C47 C25 F53 -163.8(17) . . . . ?
C25 C47 C3 F45 -23(3) . . . . ?
C25 C47 C3 F23 -172(2) . . . . ?
C25 C47 C3 F47 88(3) . . . . ?
C25 C47 C49 F3 -30(3) . . . . ?
C25 C47 C49 F49 73(3) . . . . ?
C25 C47 C49 F13 -167.3(17) . . . . ?
C19A C57 C39A F36A 38(3) . . . . ?
C19A C57 C39A F7A -73(3) . . . . ?
C19A C57 C39A F17A 165(2) . . . . ?
C19A C57 C21A F10 -78(3) . . . . ?
C19A C57 C21A F56A 48(4) . . . . ?
C19A C57 C21A F35A -177(3) . . . . ?
C39A C57 C19A F30A 58(4) . . . . ?
C39A C57 C19A F40A -93(4) . . . . ?
C39A C57 C19A F2A 175(2) . . . . ?
C39A C57 C21A F10 35(3) . . . . ?
C39A C57 C21A F56A 161(3) . . . . ?
C39A C57 C21A F35A -64(3) . . . . ?
C21A C57 C19A F30A 176(4) . . . . ?
C21A C57 C19A F40A 25(4) . . . . ?
C21A C57 C19A F2A -66(3) . . . . ?
C21A C57 C39A F36A -78(3) . . . . ?
C21A C57 C39A F7A 171(2) . . . . ?
C21A C57 C39A F17A 49(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 48 electrons were 
found in a volume of 224Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.4[C6H4F2] per Asymmetric Unit 
which account for 46 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 224.1 47.6 '0.8 C6H4F2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.731
_oxdiff_exptl_absorpt_empirical_full_min 0.685
# start Validation Reply Form
_vrf_PLAT971_cr888_cua_abs       
;
PROBLEM: Check Calcd Resid. Dens.  1.20Ang From As02            3.30 eA-3  
RESPONSE: The residual density at As02 arises from disorder
of the ligand, which cannot be further resolved.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3000
_database_code_depnum_ccdc_archive 'CCDC 2280523'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-07-10 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H64 O3 P9 Ta2, Al C16 F36 O4'
_chemical_formula_sum            'C57 H64 Al F36 O7 P9 Ta2'
_chemical_formula_weight         2212.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C57H64O7F36AlP9Ta2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.59941(8)
_cell_length_b                   16.56789(7)
_cell_length_c                   16.90000(7)
_cell_angle_alpha                112.5307(4)
_cell_angle_beta                 99.2052(4)
_cell_angle_gamma                91.6604(4)
_cell_volume                     3962.89(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    122681
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.6810
_cell_measurement_theta_min      2.8560
_shelx_estimated_absorpt_T_max   0.421
_shelx_estimated_absorpt_T_min   0.171
_exptl_absorpt_coefficient_mu    8.043
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 2 0.0806
-2 -1 0 0.0733
2 1 0 0.0604
1 0 0 0.0726
-2 1 0 0.0892
-1 2 0 0.1249
0 -1 0 0.1400
-2 1 -1 0.0681
-2 2 -1 0.0712
-1 1 -1 0.0586
0 1 -1 0.0371
-1 -1 0 0.0858
0 -1 1 0.1859
-1 -1 2 0.1417
1 1 -1 0.0591
2 2 -1 0.0565
0 0 -1 0.1475
-1 0 2 0.1175

_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0020 0.0012 1.9984 -0.0283 -0.1668 -0.1712
-2.0007 -1.0009 0.0011 0.0708 -0.0198 0.2221
2.0007 1.0009 -0.0011 -0.0708 0.0198 -0.2221
1.0003 0.0003 -0.0004 -0.0686 0.0039 -0.0734
-2.0007 0.9997 0.0006 0.2038 0.0043 0.0715
-1.0004 2.0002 -0.0001 0.2017 0.0202 -0.0772
0.0000 -1.0003 0.0003 -0.0665 -0.0121 0.0753
-2.0016 0.9992 -0.9988 0.1836 0.0897 0.1204
-2.0016 1.9995 -0.9991 0.2501 0.1017 0.0451
-1.0012 0.9995 -0.9992 0.1150 0.0935 0.0470
-0.0009 0.9998 -0.9997 0.0464 0.0974 -0.0264
-1.0003 -1.0006 0.0007 0.0021 -0.0159 0.1487
0.0009 -0.9998 0.9997 -0.0464 -0.0974 0.0264
-0.9987 -0.9997 1.9995 0.0424 -0.1866 0.0509
0.9995 1.0001 -1.0001 -0.0223 0.1013 -0.0998
1.9998 2.0007 -1.0008 -0.0244 0.1172 -0.2485
-0.0008 -0.0004 -0.9994 -0.0202 0.0853 0.0489
-0.9987 0.0006 1.9992 0.1090 -0.1745 -0.0244

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            148006
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.063
_diffrn_reflns_theta_min         2.881
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  37.00   0.50    0.10    --   18.00  92.00 137.18   50
  2  ω    -98.00 -53.00   0.50    0.10    --  -63.81   0.00 120.00   90
  3  ω    -96.00 -71.00   0.50    0.10    --  -63.81   0.00 -30.00   50
  4  ω    -51.00 -26.00   0.50    0.10    --  -63.81   0.00 -30.00   50
  5  ω      2.00  27.00   0.50    0.10    --   10.00  95.00-139.34   50
  6  ω     16.00  41.00   0.50    0.10    --   18.00  86.00-114.89   50
  7  ω     17.00  42.00   0.50    0.10    --   22.00  90.00 -74.19   50
  8  ω     13.00  38.00   0.50    0.10    --   18.00  90.00  21.55   50
  9  ω     17.00  42.00   0.50    0.10    --   22.00  90.00  76.33   50
 10  ω    -15.00  10.00   0.50    0.10    --   -2.00 102.00  66.44   50
 11  ω    -49.00 -23.00   0.50    0.10    --  -10.00 144.00 116.50   52
 12  ω    -68.00 -43.00   0.50    0.10    --  -78.02 137.00 139.44   50
 13  ω   -113.00 -86.00   0.50    0.10    --  -78.02 137.00 139.44   54
 14  ω    -65.00 -40.00   0.50    0.10    --  -78.02 137.00  58.36   50
 15  ω   -112.00 -39.00   0.50    0.10    --  -78.02 135.00  86.31  146
 16  ω   -113.00 -87.00   0.50    0.10    --  -78.02 137.00  58.36   52
 17  ω   -117.00 -37.00   0.50    0.10    --  -78.02 143.00   9.90  160
 18  ω   -112.00 -42.00   0.50    0.10    --  -78.02 135.00 -44.31  140
 19  ω   -107.00 -82.00   0.50    0.10    --  -78.02 127.00 -72.96   50
 20  ω    -62.00 -37.00   0.50    0.10    --  -78.02 127.00  41.26   50
 21  ω    -71.00 -25.00   0.50    0.10    --  -63.81 125.00   0.00   92
 22  ω    -56.00 -31.00   0.50    0.10    --  -73.38 125.00 -30.00   50
 23  ω    -67.00 -38.00   0.50    0.10    --  -78.02 127.00 -72.96   58
 24  ω   -120.00 -50.00   0.50    0.10    --  -78.02 148.00-164.07  140
 25  ω    -47.00 -22.00   0.50    0.10    --  -10.00 142.00-125.44   50
 26  ω   -100.00 -75.00   0.50    0.10    --  -73.38 125.00 -30.00   50
 27  ω    -83.00 -36.00   0.50    0.10    --  -76.77 125.00-180.00   94
 28  ω   -100.00 -42.00   0.50    0.10    --  -73.38 125.00   0.00  116
 29  ω   -100.00 -41.00   0.50    0.10    --  -73.38 125.00  60.00  118
 30  ω    -73.00 -30.00   0.50    0.10    --  -63.81 125.00 120.00   86
 31  ω   -100.00 -56.00   0.50    0.10    --  -73.38 125.00 150.00   88
 32  ω    -65.00 -30.00   0.50    0.10    --  -63.81 125.00-120.00   70
 33  ω     29.00  54.00   0.50    0.10    --   26.00  77.00-113.47   50
 34  ω     37.00  62.00   0.50    0.10    --   34.00  77.00 -71.73   50
 35  ω     37.00  62.00   0.50    0.10    --   34.00  77.00  90.51   50
 36  ω     33.00  58.00   0.50    0.10    --   30.00  77.00 152.43   50
 37  ω     41.00  66.00   0.50    0.10    --   38.00  77.00 170.44   50
 38  ω     41.00  66.00   0.50    0.10    --   38.00  77.00 139.57   50
 39  ω     53.00  78.00   0.50    0.10    --   50.00  77.00  25.91   50
 40  ω     42.00  67.00   0.50    0.10    --   38.00  76.00  61.39   50
 41  ω     34.00  59.00   0.50    0.10    --   30.00  76.00  32.26   50
 42  ω     38.00  63.00   0.50    0.10    --   34.00  76.00   5.93   50
 43  ω     38.00  63.00   0.50    0.10    --   34.00  76.00 -25.96   50
 44  ω     34.00  59.00   0.50    0.10    --   30.00  76.00 -10.83   50
 45  ω     50.00  75.00   0.50    0.10    --   46.00  76.00 -41.54   50
 46  ω     38.00  63.00   0.50    0.10    --   34.00  76.00 -54.35   50
 47  ω     43.00  68.00   0.50    0.10    --   38.00  75.00 -70.26   50
 48  ω     38.00  63.00   0.50    0.10    --   34.00  76.00-101.66   50
 49  ω     43.00  68.00   0.50    0.10    --   38.00  75.00-135.55   50
 50  ω     39.00  64.00   0.50    0.10    --   34.00  75.00-143.42   50
 51  ω     35.00  60.00   0.50    0.10    --   30.00  75.00-154.15   50
 52  ω     27.00  52.00   0.50    0.10    --   22.00  75.00-143.46   50
 53  ω     43.00  68.00   0.50    0.10    --   38.00  74.00   9.95   50
 54  ω     52.00  77.00   0.50    0.10    --   46.00  72.00 -67.11   50
 55  ω     52.00  77.00   0.50    0.10    --   46.00  72.00   2.50   50
 56  ω     47.00  72.00   0.50    0.10    --   42.00  74.00  93.37   50
 57  ω     39.00  64.00   0.50    0.10    --   34.00  75.00 120.67   50
 58  ω     35.00  60.00   0.50    0.10    --   30.00  74.00 177.64   50
 59  ω     52.00  77.00   0.50    0.10    --   46.00  72.00 172.89   50
 60  ω     48.00  73.00   0.50    0.10    --   42.00  72.00 125.88   50
 61  ω     52.00  77.00   0.50    0.10    --   46.00  72.00  25.60   50
 62  ω     54.00  79.00   0.50    0.10    --   46.00  68.00 109.45   50
 63  ω     53.00  78.00   0.50    0.10    --   46.00  70.00 -11.69   50
 64  ω     53.00  78.00   0.50    0.10    --   46.00  71.00 -77.68   50
 65  ω     52.00  77.00   0.50    0.10    --   46.00  72.00-164.00   50
 66  ω     50.00  75.00   0.50    0.10    --   42.00  69.00-105.41   50
 67  ω     54.00  79.00   0.50    0.10    --   46.00  68.00  99.22   50
 68  ω     54.00  79.00   0.50    0.10    --   46.00  68.00 129.24   50
 69  ω     73.00 102.00   0.50    0.10    --   70.00  77.00  81.01   58
 70  ω     76.00 107.00   0.50    0.10    --   70.00  74.00 174.78   62
 71  ω     68.00  93.00   0.50    0.10    --   62.00  73.00  66.04   50
 72  ω     68.00  93.00   0.50    0.10    --   62.00  73.00  24.17   50
 73  ω     76.00 101.00   0.50    0.10    --   70.00  73.00-116.89   50
 74  ω     76.00 106.00   0.50    0.10    --   70.00  75.00-144.96   60
 75  ω     60.00  85.00   0.50    0.10    --   54.00  72.00-144.96   50
 76  ω     60.00  85.00   0.50    0.10    --   54.00  72.00-166.21   50
 77  ω     60.00  85.00   0.50    0.10    --   54.00  72.00-119.71   50
 78  ω     68.00  93.00   0.50    0.10    --   62.00  72.00 -48.34   50
 79  ω     64.00  89.00   0.50    0.10    --   58.00  72.00  45.80   50
 80  ω     64.00  89.00   0.50    0.10    --   58.00  72.00 -91.28   50
 81  ω     68.00  93.00   0.50    0.10    --   62.00  72.00  73.10   50
 82  ω     65.00  90.00   0.50    0.10    --   58.00  71.00  90.69   50
 83  ω     68.00  93.00   0.50    0.10    --   62.00  72.00 125.14   50
 84  ω     69.00  94.00   0.50    0.10    --   62.00  71.00 147.40   50
 85  ω     64.00  89.00   0.50    0.10    --   58.00  72.00 173.51   50
 86  ω     69.00  94.00   0.50    0.10    --   62.00  71.00 112.13   50
 87  ω     69.00  94.00   0.50    0.10    --   62.00  71.00  47.81   50
 88  ω     69.00  94.00   0.50    0.10    --   62.00  71.00  -4.39   50
 89  ω     65.00  90.00   0.50    0.10    --   58.00  70.00 -26.20   50
 90  ω     65.00  90.00   0.50    0.10    --   58.00  71.00 -63.15   50
 91  ω     61.00  86.00   0.50    0.10    --   54.00  71.00-107.08   50
 92  ω     65.00  90.00   0.50    0.10    --   58.00  70.00-136.45   50
 93  ω     61.00  86.00   0.50    0.10    --   54.00  70.00-134.45   50
 94  ω     65.00  90.00   0.50    0.10    --   58.00  70.00 -57.09   50
 95  ω     73.00  98.00   0.50    0.10    --   66.00  70.00  78.97   50
 96  ω     61.00  86.00   0.50    0.10    --   54.00  70.00 142.13   50
 97  ω     69.00  94.00   0.50    0.10    --   62.00  70.00 179.81   50
 98  ω     65.00  90.00   0.50    0.10    --   58.00  70.00 166.34   50
 99  ω     69.00  96.00   0.50    0.10    --   62.00  70.00 103.92   54
100  ω     69.00  94.00   0.50    0.10    --   62.00  70.00 -15.64   50
101  ω     37.00  99.00   0.50    0.10    --   62.92   0.00  60.00  124
102  ω     28.00  98.00   0.50    0.10    --   62.92   0.00   0.00  140
103  ω     43.00 106.00   0.50    0.10    --   62.92  15.00 -60.00  126
104  ω     38.00 110.00   0.50    0.10    --   72.89   0.00-120.00  144
105  ω     28.00  95.00   0.50    0.10    --   62.92   0.00-150.00  134
106  ω     29.00  83.00   0.50    0.10    --   62.92-125.00 -90.00  108
107  ω     44.00  72.00   0.50    0.10    --   75.66-125.00-150.00   56
108  ω     65.00  99.00   0.50    0.10    --   72.89-125.00 -30.00   68
109  ω     36.00  62.00   0.50    0.10    --   72.89-125.00 -30.00   52
110  ω     29.00  71.00   0.50    0.10    --   62.92 -95.00 -30.00   84
111  ω     36.00  79.00   0.50    0.10    --   72.89 -95.00 -30.00   86
112  ω     26.00  63.00   0.50    0.10    --   62.92 -95.00 120.00   74
113  ω   -112.00 -79.00   0.50    0.10    --  -78.00 -80.00-147.48   66
114  ω   -102.00 -76.00   0.50    0.10    --  -70.00 -75.00 -96.73   52
115  ω   -101.00 -75.00   0.50    0.10    --  -70.00 -75.00-127.27   52
116  ω   -101.00 -75.00   0.50    0.10    --  -70.00 -74.00 -89.67   52
117  ω   -106.00 -78.00   0.50    0.10    --  -74.00 -75.00 -34.51   56
118  ω   -100.00 -75.00   0.50    0.10    --  -70.00 -74.00 -74.33   50
119  ω    -96.00 -70.00   0.50    0.10    --  -66.00 -75.00  29.87   52
120  ω   -101.00 -75.00   0.50    0.10    --  -70.00 -74.00   7.50   52
121  ω   -105.00 -79.00   0.50    0.10    --  -74.00 -74.00  29.03   52
122  ω   -106.00 -75.00   0.50    0.10    --  -70.00 -74.00  69.20   62
123  ω   -102.00 -74.00   0.50    0.10    --  -70.00 -75.00 122.21   56
124  ω   -102.00 -74.00   0.50    0.10    --  -70.00 -75.00 147.63   56
125  ω   -105.00 -75.00   0.50    0.10    --  -70.00 -73.00 163.15   60
126  ω   -102.00 -76.00   0.50    0.10    --  -70.00 -72.00 -29.00   52
127  ω   -109.00 -83.00   0.50    0.10    --  -74.00 -66.00 -20.43   52
128  ω   -113.00 -88.00   0.50    0.10    --  -78.02 -58.00 -16.61   50
129  ω   -106.00 -80.00   0.50    0.10    --  -70.00 -64.00 -65.89   52
130  ω   -102.00 -76.00   0.50    0.10    --  -70.00 -74.00-153.14   52
131  ω   -103.00 -77.00   0.50    0.10    --  -70.00 -73.00-168.79   52
132  ω   -121.00 -96.00   0.50    0.10    --  -78.02 -54.00-111.38   50
133  ω   -106.00 -76.00   0.50    0.10    --  -70.00 -73.00 -81.93   60
134  ω   -105.00 -66.00   0.50    0.10    --  -63.81 -15.00   0.00   78
135  ω    -61.00 -34.00   0.50    0.10    --  -63.81 -15.00   0.00   54
136  ω    -66.00 -41.00   0.50    0.10    --  -38.00 -77.00  36.03   50
137  ω   -115.00 -86.00   0.50    0.10    --  -76.77-125.00   0.00   58
138  ω   -116.00 -81.00   0.50    0.10    --  -76.77-125.00  90.00   70
139  ω   -107.00 -79.00   0.50    0.10    --  -76.77-125.00 150.00   56
140  ω   -118.00 -85.00   0.50    0.10    --  -76.77-125.00  60.00   66
141  ω    -82.00 -57.00   0.50    0.10    --  -50.00 -71.00  40.33   50
142  ω    -82.00 -57.00   0.50    0.10    --  -50.00 -70.00 -78.75   50
143  ω   -118.00 -82.00   0.50    0.10    --  -76.77-125.00-180.00   72
144  ω   -117.00 -91.00   0.50    0.10    --  -76.77-125.00-150.00   52
145  ω   -116.00 -88.00   0.50    0.10    --  -76.77-125.00 -90.00   56
146  ω   -115.00 -87.00   0.50    0.10    --  -76.77-125.00 -30.00   56
147  ω   -116.00 -87.00   0.50    0.10    --  -76.77-125.00  30.00   58
148  ω   -118.00 -90.00   0.50    0.10    --  -76.77-125.00 120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0686248000
_diffrn_orient_matrix_UB_12      0.0664966000
_diffrn_orient_matrix_UB_13      0.0202006000
_diffrn_orient_matrix_UB_21      0.0038246000
_diffrn_orient_matrix_UB_22      0.0120260000
_diffrn_orient_matrix_UB_23      -0.0853968000
_diffrn_orient_matrix_UB_31      -0.0733779000
_diffrn_orient_matrix_UB_32      -0.0752863000
_diffrn_orient_matrix_UB_33      -0.0488398000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15487
_reflns_number_total             15538
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.886
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         15538
_refine_ls_number_restraints     660
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+6.5433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0628
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
F38 \\sim F42 \\sim F44 \\sim F48 \\sim F50 \\sim F27 \\sim F7 \\sim F15 \\sim
F33 \\sim C60 \\sim C41 \\sim C23 \\sim C13 \\sim F45 \\sim F23 \\sim F47 \\sim
F3 \\sim F49 \\sim F25 \\sim F51 \\sim F13 \\sim F53 \\sim C15 \\sim C61 \\sim
C31: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
1.7A
F40 \\sim F46 \\sim F52 \\sim F54 \\sim F29 \\sim F31 \\sim F2 \\sim F17 \\sim
F35 \\sim C63 \\sim C3 \\sim C51 \\sim C27 \\sim F9 \\sim F37 \\sim F19 \\sim
F39 \\sim F5 \\sim F41 \\sim F21 \\sim F43 \\sim F11 \\sim C57 \\sim C29 \\sim
C59 \\sim O3 \\sim O7: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
2. Others
 Sof(F9)=Sof(F37)=Sof(F19)=Sof(F39)=Sof(F5)=Sof(F41)=Sof(F21)=Sof(F43)=
 Sof(F11)=Sof(C57)=Sof(C29)=Sof(C59)=Sof(O7)=1-FVAR(1)
 Sof(O3)=Sof(F40)=Sof(F46)=Sof(F52)=Sof(F54)=Sof(F29)=Sof(F31)=Sof(F2)=
 Sof(F17)=Sof(F35)=Sof(C3)=Sof(C51)=Sof(C27)=FVAR(1)
 Sof(F45)=Sof(F23)=Sof(F47)=Sof(F3)=Sof(F49)=Sof(F25)=Sof(F51)=Sof(F13)=
 Sof(F53)=Sof(C15)=Sof(C61)=Sof(C31)=1-FVAR(2)
 Sof(F38)=Sof(F42)=Sof(F44)=Sof(F48)=Sof(F50)=Sof(F27)=Sof(F7)=Sof(F15)=
 Sof(F33)=Sof(C41)=Sof(C23)=Sof(C13)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C20(H20), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C33(H33A,H33B), C37(H37A,H37B), C5(H5A,H5B), C43(H43A,H43B),
 C11(H11A,H11B), C45(H45A,H45B), C49(H49A,H49B), C25(H25A,H25B), C55(H55A,H55B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C18(H18), C26(H26), C28(H28), C42(H42)
3.d Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C62(H62A,H62B,
 H62C), C2(H2A,H2B,H2C), C35(H35A,H35B,H35C), C19(H19A,H19B,H19C), C39(H39A,
 H39B,H39C), C21(H21A,H21B,H21C), C47(H47A,H47B,H47C), C53(H53A,H53B,H53C),
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ta1 Ta 0.23635(2) 0.69861(2) 0.10415(2) 0.01765(4) Uani 1 1 d . . . . .
Ta2 Ta 0.42291(2) 0.50918(2) 0.20960(2) 0.01705(4) Uani 1 1 d . . . . .
P1 P 0.52117(4) 0.64092(4) 0.20179(4) 0.01971(13) Uani 1 1 d . . . . .
P4 P 0.56258(4) 0.53848(4) 0.33630(4) 0.02087(13) Uani 1 1 d . . . . .
P6 P 0.60828(4) 0.65452(4) 0.31979(4) 0.01875(13) Uani 1 1 d . . . . .
P8 P 0.57402(4) 0.44636(4) 0.20979(4) 0.02180(13) Uani 1 1 d . . . . .
P9 P 0.39043(4) 0.66770(5) 0.05454(4) 0.02263(14) Uani 1 1 d . . . . .
P5 P 0.34198(4) 0.57443(4) 0.10147(4) 0.01942(13) Uani 1 1 d . . . . .
P3 P 0.27612(5) 0.62190(5) -0.04808(4) 0.02384(14) Uani 1 1 d . . . . .
P7 P 0.22723(5) 0.52939(5) -0.00027(4) 0.02413(14) Uani 1 1 d . . . . .
P2 P 0.54080(4) 0.50917(4) 0.11832(4) 0.02127(13) Uani 1 1 d . . . . .
Al1 Al 0.17449(5) 0.85536(5) 0.65987(5) 0.01985(15) Uani 1 1 d . . . . .
F1 F 0.05859(12) 0.81307(13) 0.35097(12) 0.0401(4) Uani 1 1 d . . . . .
F4 F 0.25444(13) 0.76368(13) 0.48917(13) 0.0432(5) Uani 1 1 d . . . . .
F6 F 0.08107(12) 0.99152(12) 0.48232(13) 0.0396(4) Uani 1 1 d . . . . .
F8 F 0.17940(13) 0.95350(13) 0.40239(12) 0.0407(4) Uani 1 1 d . . . . .
F10 F 0.00161(13) 1.03837(14) 0.89781(13) 0.0459(5) Uani 1 1 d . . . . .
F12 F 0.08159(14) 0.72872(12) 0.42124(13) 0.0433(5) Uani 1 1 d . . . . .
F14 F 0.22775(13) 0.78746(14) 0.37107(12) 0.0435(5) Uani 1 1 d . . . . .
F16 F 0.00445(12) 0.83680(13) 0.46622(13) 0.0429(5) Uani 1 1 d . . . . .
F18 F 0.21617(13) 1.02063(13) 0.54159(13) 0.0430(5) Uani 1 1 d . . . . .
O1 O 0.15872(13) 0.88893(13) 0.57431(13) 0.0286(4) Uani 1 1 d . . . . .
F20 F 0.14203(13) 1.05330(14) 0.91906(12) 0.0441(5) Uani 1 1 d . . . . .
O4 O 0.37098(14) 0.67856(14) 0.36117(13) 0.0312(4) Uani 1 1 d . . . . .
F22 F -0.08151(13) 0.99916(14) 0.72996(14) 0.0486(5) Uani 1 1 d . . . . .
F24 F 0.07432(14) 0.92689(13) 0.88400(12) 0.0431(5) Uani 1 1 d . . . . .
F26 F 0.05028(15) 1.13319(13) 0.80836(15) 0.0499(5) Uani 1 1 d . . . . .
O6 O 0.38279(14) 0.80312(14) 0.27526(14) 0.0333(5) Uani 1 1 d . . . . .
F28 F -0.05481(14) 0.87994(14) 0.74672(14) 0.0496(5) Uani 1 1 d . . . . .
F30 F 0.06671(16) 1.05608(15) 0.67727(14) 0.0512(5) Uani 1 1 d . . . . .
F32 F 0.30990(12) 0.88190(15) 0.48599(15) 0.0493(5) Uani 1 1 d . . . . .
F34 F -0.02339(14) 0.89900(15) 0.63564(13) 0.0511(5) Uani 1 1 d . . . . .
O8 O 0.12994(14) 0.92455(14) 0.74451(13) 0.0338(5) Uani 1 1 d . . . . .
O2 O 0.14766(15) 0.59493(16) 0.20205(16) 0.0385(5) Uani 1 1 d . . . . .
O5 O 0.28384(14) 0.85428(16) 0.69698(15) 0.0367(5) Uani 1 1 d . . . . .
F36 F 0.17547(14) 1.09177(15) 0.78367(16) 0.0516(5) Uani 1 1 d . . . . .
O3 O 0.1209(3) 0.7506(4) 0.6224(4) 0.0297(10) Uani 0.801(5) 1 d . U P A 1
F38 F 0.5061(19) 0.854(2) 0.7486(17) 0.049(4) Uani 0.41(3) 1 d . U P B 1
F40 F 0.1233(3) 0.5206(3) 0.5527(3) 0.0483(9) Uani 0.801(5) 1 d . U P A 1
F42 F 0.4633(14) 1.0267(19) 0.7884(18) 0.074(6) Uani 0.41(3) 1 d . U P B 1
F44 F 0.4339(17) 0.9350(15) 0.6554(18) 0.086(6) Uani 0.41(3) 1 d . U P B 1
F46 F 0.1561(4) 0.6021(5) 0.7312(6) 0.0570(16) Uani 0.801(5) 1 d . U P A 1
F48 F 0.4141(13) 0.7796(14) 0.6413(14) 0.086(5) Uani 0.41(3) 1 d . U P B 1
F50 F 0.3327(14) 1.0214(15) 0.719(2) 0.092(6) Uani 0.41(3) 1 d . U P B 1
F52 F 0.1859(3) 0.6131(2) 0.5133(3) 0.0577(10) Uani 0.801(5) 1 d . U P A 1
C1 C 0.39193(17) 0.61984(18) 0.30816(17) 0.0229(5) Uani 1 1 d . . . . .
F54 F 0.0474(2) 0.58890(18) 0.48416(18) 0.0536(9) Uani 0.801(5) 1 d . U P A 1
C4 C 0.18000(19) 0.63145(19) 0.16792(19) 0.0273(6) Uani 1 1 d . . . . .
F27 F 0.3096(16) 0.867(2) 0.8551(14) 0.089(6) Uani 0.41(3) 1 d . U P B 1
F7 F 0.4090(13) 0.7686(18) 0.7627(19) 0.089(5) Uani 0.41(3) 1 d . U P B 1
C6 C 0.33205(18) 0.76474(18) 0.21503(18) 0.0243(6) Uani 1 1 d . . . . .
F29 F -0.0083(2) 0.5855(2) 0.6413(3) 0.0590(10) Uani 0.801(5) 1 d . U P A 1
C8 C 0.21404(17) 0.84322(17) 0.10683(17) 0.0216(5) Uani 1 1 d . . . . .
F15 F 0.4362(17) 0.937(2) 0.8923(18) 0.076(6) Uani 0.41(3) 1 d . U P B 1
C10 C 0.16471(17) 0.77998(17) 0.02785(17) 0.0215(5) Uani 1 1 d . . . . .
H10 H 0.175833 0.769776 -0.028688 0.026 Uiso 1 1 calc R U . . .
F31 F -0.0393(2) 0.6922(2) 0.6029(3) 0.0616(10) Uani 0.801(5) 1 d . U P A 1
F2 F 0.2561(2) 0.6521(3) 0.6810(3) 0.0684(12) Uani 0.801(5) 1 d . U P A 1
C12 C 0.28621(17) 0.41859(18) 0.14009(19) 0.0241(5) Uani 1 1 d . . . . .
H12 H 0.248852 0.428984 0.095474 0.029 Uiso 1 1 calc R U . . .
C14 C 0.09614(17) 0.73398(18) 0.04538(18) 0.0230(5) Uani 1 1 d . . . . .
F33 F 0.3234(18) 1.0014(19) 0.8725(17) 0.077(6) Uani 0.41(3) 1 d . U P B 1
C16 C 0.27820(19) 0.91809(19) 0.11453(19) 0.0275(6) Uani 1 1 d . . . . .
C18 C 0.10565(18) 0.76788(18) 0.13767(19) 0.0246(6) Uani 1 1 d . . . . .
H18 H 0.069825 0.749209 0.169159 0.029 Uiso 1 1 calc R U . . .
C20 C 0.58414(19) 0.75302(17) 0.40721(17) 0.0239(5) Uani 1 1 d . . . . .
H20 H 0.520833 0.744662 0.408966 0.029 Uiso 1 1 calc R U . . .
C22 C 0.15783(18) 0.87164(19) 0.48948(18) 0.0244(6) Uani 1 1 d . . . . .
C24 C 0.35207(17) 0.35898(17) 0.12643(18) 0.0224(5) Uani 1 1 d . . . . .
F17 F 0.1900(4) 0.7423(2) 0.7768(3) 0.0727(14) Uani 0.801(5) 1 d . U P A 1
C26 C 0.39131(18) 0.36553(17) 0.21107(18) 0.0226(5) Uani 1 1 d . . . . .
H26 H 0.438351 0.334125 0.222733 0.027 Uiso 1 1 calc R U . . .
C28 C 0.17654(18) 0.83351(18) 0.17512(18) 0.0238(5) Uani 1 1 d . . . . .
H28 H 0.196272 0.866041 0.235790 0.029 Uiso 1 1 calc R U . . .
F35 F 0.0185(3) 0.7199(2) 0.7361(3) 0.0676(12) Uani 0.801(5) 1 d . U P A 1
C30 C 0.72643(17) 0.66866(18) 0.31975(17) 0.0221(5) Uani 1 1 d . . . . .
H30 H 0.750480 0.724230 0.370770 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1585(2) 0.9603(2) 0.4787(2) 0.0304(6) Uani 1 1 d . . . . .
C34 C 0.01875(18) 0.6751(2) -0.0207(2) 0.0304(6) Uani 1 1 d . . . . .
C36 C 0.35020(18) 0.42568(18) 0.27568(19) 0.0239(6) Uani 1 1 d . . . . .
C38 C 0.0739(2) 0.8122(2) 0.4313(2) 0.0314(6) Uani 1 1 d . . . . .
C40 C 0.2387(2) 0.8254(2) 0.4582(2) 0.0334(7) Uani 1 1 d . . . . .
C42 C 0.28532(17) 0.45950(19) 0.22986(19) 0.0246(6) Uani 1 1 d . . . . .
H42 H 0.247953 0.502347 0.255733 0.030 Uiso 1 1 calc R U . . .
C44 C 0.3546(2) 0.4318(2) 0.3688(2) 0.0296(6) Uani 1 1 d . . . . .
C46 C 0.0715(2) 0.9996(2) 0.8693(2) 0.0345(7) Uani 1 1 d . . . . .
C48 C 0.5976(2) 0.83675(18) 0.39060(18) 0.0280(6) Uani 1 1 d . . . . .
H48A H 0.660197 0.849489 0.391314 0.034 Uiso 1 1 calc R U . . .
H48B H 0.564295 0.828496 0.332597 0.034 Uiso 1 1 calc R U . . .
C50 C 0.06877(19) 0.98001(19) 0.77136(19) 0.0289(6) Uani 1 1 d . . . . .
C52 C 0.36097(19) 0.28710(19) 0.04014(19) 0.0273(6) Uani 1 1 d . . . . .
C54 C 0.3166(2) 0.9746(2) 0.2098(2) 0.0403(8) Uani 1 1 d . . . . .
H54A H 0.355065 1.024030 0.213047 0.060 Uiso 1 1 calc R U . . .
H54B H 0.350131 0.939068 0.236046 0.060 Uiso 1 1 calc R U . . .
H54C H 0.269242 0.996986 0.241513 0.060 Uiso 1 1 calc R U . . .
C56 C 0.4339(2) 0.3903(2) 0.3964(2) 0.0336(7) Uani 1 1 d . . . . .
H56A H 0.428201 0.327510 0.359245 0.050 Uiso 1 1 calc R U . . .
H56B H 0.437430 0.397914 0.457326 0.050 Uiso 1 1 calc R U . . .
H56C H 0.486993 0.418808 0.390403 0.050 Uiso 1 1 calc R U . . .
C58 C 0.2255(2) 0.9748(2) 0.0745(3) 0.0457(9) Uani 1 1 d . . . . .
H58A H 0.177030 0.995113 0.105239 0.069 Uiso 1 1 calc R U . . .
H58B H 0.202401 0.939802 0.012744 0.069 Uiso 1 1 calc R U . . .
H58C H 0.263513 1.025601 0.080206 0.069 Uiso 1 1 calc R U . . .
C60 C 0.36069(19) 0.8959(2) 0.7477(2) 0.0346(7) Uani 1 1 d . U . . .
C62 C 0.3561(2) 0.5263(2) 0.4350(2) 0.0381(7) Uani 1 1 d . . . . .
H62A H 0.409940 0.560308 0.438406 0.057 Uiso 1 1 calc R U . . .
H62B H 0.353549 0.525856 0.492444 0.057 Uiso 1 1 calc R U . . .
H62C H 0.305625 0.553022 0.416563 0.057 Uiso 1 1 calc R U . . .
C63 C 0.1125(2) 0.6740(2) 0.6322(2) 0.0353(7) Uani 1 1 d . U . . .
C2 C 0.3531(2) 0.8854(2) 0.0654(2) 0.0392(7) Uani 1 1 d . . . . .
H2A H 0.388343 0.935688 0.066104 0.059 Uiso 1 1 calc R U . . .
H2B H 0.329029 0.846249 0.004943 0.059 Uiso 1 1 calc R U . . .
H2C H 0.389670 0.853414 0.093679 0.059 Uiso 1 1 calc R U . . .
C33 C 0.5665(2) 0.9135(2) 0.4614(2) 0.0369(7) Uani 1 1 d . . . . .
H33A H 0.578250 0.968184 0.452547 0.044 Uiso 1 1 calc R U . . .
H33B H 0.502633 0.903027 0.456344 0.044 Uiso 1 1 calc R U . . .
C17 C -0.0241(2) 0.9389(2) 0.7202(2) 0.0390(8) Uani 1 1 d . . . . .
C35 C 0.4460(2) 0.2448(2) 0.0466(2) 0.0354(7) Uani 1 1 d . . . . .
H35A H 0.495580 0.289798 0.065468 0.053 Uiso 1 1 calc R U . . .
H35B H 0.449711 0.199849 -0.010591 0.053 Uiso 1 1 calc R U . . .
H35C H 0.447397 0.217622 0.089001 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0904(2) 1.0665(2) 0.7601(2) 0.0378(7) Uani 1 1 d . . . . .
C37 C 0.6352(2) 0.7647(2) 0.49713(19) 0.0345(7) Uani 1 1 d . . . . .
H37A H 0.626359 0.710061 0.506951 0.041 Uiso 1 1 calc R U . . .
H37B H 0.698338 0.776912 0.499849 0.041 Uiso 1 1 calc R U . . .
C19 C -0.0405(2) 0.7368(2) -0.0468(3) 0.0476(9) Uani 1 1 d . . . . .
H19A H -0.059424 0.778413 0.005017 0.071 Uiso 1 1 calc R U . . .
H19B H -0.091718 0.702156 -0.089514 0.071 Uiso 1 1 calc R U . . .
H19C H -0.008169 0.769068 -0.072387 0.071 Uiso 1 1 calc R U . . .
C39 C 0.2707(2) 0.3783(3) 0.3666(3) 0.0449(9) Uani 1 1 d . . . . .
H39A H 0.219464 0.404793 0.349254 0.067 Uiso 1 1 calc R U . . .
H39B H 0.270341 0.378602 0.424631 0.067 Uiso 1 1 calc R U . . .
H39C H 0.269094 0.317728 0.324511 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6120(2) 0.9250(2) 0.5525(2) 0.0352(7) Uani 1 1 d . . . . .
H5A H 0.674684 0.943842 0.560426 0.042 Uiso 1 1 calc R U . . .
H5B H 0.586569 0.971715 0.596476 0.042 Uiso 1 1 calc R U . . .
C41 C 0.423(3) 0.831(2) 0.726(3) 0.052(5) Uani 0.41(3) 1 d . U P B 1
C21 C 0.0458(2) 0.6105(2) -0.1032(2) 0.0456(9) Uani 1 1 d . . . . .
H21A H 0.079898 0.642832 -0.127556 0.068 Uiso 1 1 calc R U . . .
H21B H -0.006409 0.578871 -0.146148 0.068 Uiso 1 1 calc R U . . .
H21C H 0.081376 0.568525 -0.088769 0.068 Uiso 1 1 calc R U . . .
C43 C 0.7764(2) 0.5963(2) 0.3331(3) 0.0471(10) Uani 1 1 d . . . . .
H43A H 0.754583 0.539443 0.284271 0.057 Uiso 1 1 calc R U . . .
H43B H 0.767152 0.591713 0.387846 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6031(3) 0.8410(2) 0.5676(2) 0.0407(8) Uani 1 1 d . . . . .
H11A H 0.541074 0.826293 0.567467 0.049 Uiso 1 1 calc R U . . .
H11B H 0.637250 0.849991 0.625426 0.049 Uiso 1 1 calc R U . . .
C45 C 0.7426(2) 0.6821(3) 0.2391(2) 0.0432(8) Uani 1 1 d . . . . .
H45A H 0.712008 0.732160 0.234578 0.052 Uiso 1 1 calc R U . . .
H45B H 0.718926 0.628975 0.186406 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4001(17) 0.9741(17) 0.7262(16) 0.037(3) Uani 0.41(3) 1 d . U P B 1
C47 C -0.0303(3) 0.6251(3) 0.0189(3) 0.0580(11) Uani 1 1 d . . . . .
H47A H 0.009368 0.590173 0.040420 0.087 Uiso 1 1 calc R U . . .
H47B H -0.078301 0.586056 -0.025367 0.087 Uiso 1 1 calc R U . . .
H47C H -0.053960 0.666588 0.067449 0.087 Uiso 1 1 calc R U . . .
C3 C 0.1178(4) 0.5976(3) 0.5450(4) 0.0382(11) Uani 0.801(5) 1 d . U P A 1
C49 C 0.8743(2) 0.6162(3) 0.3375(3) 0.0502(10) Uani 1 1 d . . . . .
H49A H 0.897078 0.670237 0.389589 0.060 Uiso 1 1 calc R U . . .
H49B H 0.905905 0.567267 0.343344 0.060 Uiso 1 1 calc R U . . .
C25 C 0.8407(2) 0.7005(3) 0.2438(3) 0.0510(10) Uani 1 1 d . . . . .
H25A H 0.850345 0.704975 0.189039 0.061 Uiso 1 1 calc R U . . .
H25B H 0.862856 0.757324 0.292514 0.061 Uiso 1 1 calc R U . . .
C51 C 0.1794(9) 0.6677(9) 0.7054(7) 0.053(3) Uani 0.801(5) 1 d . U P A 1
C13 C 0.361(2) 0.928(3) 0.851(2) 0.052(5) Uani 0.41(3) 1 d . U P B 1
C53 C 0.2845(3) 0.2173(2) 0.0170(3) 0.0546(11) Uani 1 1 d . . . . .
H53A H 0.287543 0.194840 0.063152 0.082 Uiso 1 1 calc R U . . .
H53B H 0.287492 0.168991 -0.038323 0.082 Uiso 1 1 calc R U . . .
H53C H 0.229429 0.243401 0.011424 0.082 Uiso 1 1 calc R U . . .
C27 C 0.0181(4) 0.6679(4) 0.6527(5) 0.0472(13) Uani 0.801(5) 1 d . U P A 1
C55 C 0.8905(2) 0.6283(3) 0.2572(3) 0.0499(10) Uani 1 1 d . . . . .
H55A H 0.872307 0.572590 0.205694 0.060 Uiso 1 1 calc R U . . .
H55B H 0.953696 0.643102 0.262775 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3570(3) 0.3219(2) -0.0322(2) 0.0442(9) Uani 1 1 d . . . . .
H7A H 0.301637 0.347352 -0.038755 0.066 Uiso 1 1 calc R U . . .
H7B H 0.360999 0.273616 -0.087154 0.066 Uiso 1 1 calc R U . . .
H7C H 0.405648 0.367157 -0.016794 0.066 Uiso 1 1 calc R U . . .
F9 F 0.1681(13) 0.5320(11) 0.5697(13) 0.056(4) Uani 0.199(5) 1 d . U P A 2
F37 F 0.1252(18) 0.607(2) 0.729(2) 0.056(6) Uani 0.199(5) 1 d . U P A 2
F19 F 0.2431(13) 0.6396(11) 0.5693(11) 0.082(5) Uani 0.199(5) 1 d . U P A 2
F39 F 0.1201(15) 0.5955(8) 0.4865(10) 0.064(4) Uani 0.199(5) 1 d . U P A 2
F5 F 0.0019(14) 0.5568(12) 0.5949(12) 0.083(5) Uani 0.199(5) 1 d . U P A 2
F41 F -0.0242(12) 0.6543(13) 0.5464(13) 0.087(5) Uani 0.199(5) 1 d . U P A 2
F21 F 0.2484(12) 0.6783(13) 0.7333(13) 0.073(4) Uani 0.199(5) 1 d . U P A 2
F43 F 0.1400(13) 0.7401(12) 0.7870(10) 0.071(5) Uani 0.199(5) 1 d . U P A 2
F11 F -0.0148(13) 0.6918(14) 0.6888(15) 0.076(5) Uani 0.199(5) 1 d . U P A 2
C57 C 0.167(2) 0.6091(14) 0.5642(17) 0.048(4) Uani 0.199(5) 1 d . U P A 2
C29 C 0.164(4) 0.670(4) 0.724(3) 0.046(6) Uani 0.199(5) 1 d . U P A 2
C59 C 0.016(2) 0.637(2) 0.615(2) 0.058(5) Uani 0.199(5) 1 d . U P A 2
F45 F 0.5108(14) 0.8634(16) 0.7700(15) 0.062(4) Uani 0.59(3) 1 d . U P B 2
F23 F 0.4558(10) 1.0220(12) 0.7775(10) 0.059(3) Uani 0.59(3) 1 d . U P B 2
F47 F 0.4216(10) 0.9339(6) 0.6438(9) 0.051(2) Uani 0.59(3) 1 d . U P B 2
F3 F 0.4197(7) 0.7719(6) 0.6528(9) 0.059(3) Uani 0.59(3) 1 d . U P B 2
F49 F 0.3301(7) 1.0113(6) 0.7007(8) 0.047(2) Uani 0.59(3) 1 d . U P B 2
F25 F 0.2983(8) 0.8937(12) 0.8683(8) 0.066(3) Uani 0.59(3) 1 d . U P B 2
F51 F 0.4131(7) 0.7763(10) 0.7810(10) 0.075(4) Uani 0.59(3) 1 d . U P B 2
F13 F 0.4284(9) 0.9601(14) 0.9004(12) 0.069(4) Uani 0.59(3) 1 d . U P B 2
F53 F 0.3158(12) 1.0184(11) 0.8584(11) 0.072(4) Uani 0.59(3) 1 d . U P B 2
C15 C 0.4272(17) 0.8215(14) 0.7355(18) 0.043(3) Uani 0.59(3) 1 d . U P B 2
C61 C 0.3897(14) 0.9639(12) 0.7197(12) 0.053(4) Uani 0.59(3) 1 d . U P B 2
C31 C 0.3501(14) 0.9406(18) 0.8412(16) 0.052(4) Uani 0.59(3) 1 d . U P B 2
O7 O 0.1506(15) 0.7505(19) 0.6314(19) 0.049(5) Uani 0.199(5) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ta1 P9 2.6701(7) . ?
Ta1 P5 2.6643(6) . ?
Ta1 P3 2.5825(7) . ?
Ta1 P7 2.6645(7) . ?
Ta1 C4 2.083(3) . ?
Ta1 C6 2.092(3) . ?
Ta1 C8 2.415(3) . ?
Ta1 C10 2.385(3) . ?
Ta1 C14 2.437(3) . ?
Ta1 C18 2.409(3) . ?
Ta1 C28 2.394(3) . ?
Ta2 P1 2.6874(7) . ?
Ta2 P4 2.6865(7) . ?
Ta2 P8 2.6042(7) . ?
Ta2 P5 2.6376(6) . ?
Ta2 P2 2.5824(7) . ?
Ta2 C1 2.083(3) . ?
Ta2 C12 2.417(3) . ?
Ta2 C24 2.460(3) . ?
Ta2 C26 2.427(3) . ?
Ta2 C36 2.438(3) . ?
Ta2 C42 2.398(3) . ?
P1 P6 2.1552(9) . ?
P1 P2 2.1599(9) . ?
P4 P6 2.1628(9) . ?
P4 P8 2.1376(10) . ?
P6 C20 1.831(3) . ?
P6 C30 1.851(3) . ?
P8 P2 2.1792(10) . ?
P9 P5 2.1567(10) . ?
P9 P3 2.1649(10) . ?
P5 P7 2.1614(9) . ?
P3 P7 2.1593(10) . ?
Al1 O1 1.724(2) . ?
Al1 O8 1.718(2) . ?
Al1 O5 1.724(2) . ?
Al1 O3 1.737(6) . ?
Al1 O7 1.63(3) . ?
F1 C38 1.346(4) . ?
F4 C40 1.327(4) . ?
F6 C32 1.329(4) . ?
F8 C32 1.345(3) . ?
F10 C46 1.343(4) . ?
F12 C38 1.339(4) . ?
F14 C40 1.341(4) . ?
F16 C38 1.317(4) . ?
F18 C32 1.328(4) . ?
O1 C22 1.348(3) . ?
F20 C46 1.335(4) . ?
O4 C1 1.140(3) . ?
F22 C17 1.341(4) . ?
F24 C46 1.321(4) . ?
F26 C9 1.338(4) . ?
O6 C6 1.133(3) . ?
F28 C17 1.326(4) . ?
F30 C9 1.331(4) . ?
F32 C40 1.329(4) . ?
F34 C17 1.328(4) . ?
O8 C50 1.353(3) . ?
O2 C4 1.138(4) . ?
O5 C60 1.348(4) . ?
F36 C9 1.330(4) . ?
O3 C63 1.347(8) . ?
F38 C41 1.30(5) . ?
F40 C3 1.336(6) . ?
F42 C23 1.32(3) . ?
F44 C23 1.33(4) . ?
F46 C51 1.375(16) . ?
F48 C41 1.33(5) . ?
F50 C23 1.35(3) . ?
F52 C3 1.324(7) . ?
F54 C3 1.341(7) . ?
F27 C13 1.31(5) . ?
F7 C41 1.42(5) . ?
F29 C27 1.347(6) . ?
C8 C10 1.423(4) . ?
C8 C16 1.523(4) . ?
C8 C28 1.433(4) . ?
F15 C13 1.23(4) . ?
C10 H10 0.9500 . ?
C10 C14 1.428(4) . ?
F31 C27 1.307(7) . ?
F2 C51 1.328(13) . ?
C12 H12 0.9500 . ?
C12 C24 1.430(4) . ?
C12 C42 1.407(4) . ?
C14 C18 1.421(4) . ?
C14 C34 1.524(4) . ?
F33 C13 1.31(4) . ?
C16 C54 1.527(4) . ?
C16 C58 1.539(4) . ?
C16 C2 1.533(4) . ?
C18 H18 0.9500 . ?
C18 C28 1.409(4) . ?
C20 H20 1.0000 . ?
C20 C48 1.532(4) . ?
C20 C37 1.536(4) . ?
C22 C32 1.548(4) . ?
C22 C38 1.556(4) . ?
C22 C40 1.555(4) . ?
C24 C26 1.425(4) . ?
C24 C52 1.519(4) . ?
F17 C51 1.340(13) . ?
C26 H26 0.9500 . ?
C26 C36 1.423(4) . ?
C28 H28 0.9500 . ?
F35 C27 1.341(8) . ?
C30 H30 1.0000 . ?
C30 C43 1.517(4) . ?
C30 C45 1.521(4) . ?
C34 C19 1.537(4) . ?
C34 C21 1.529(4) . ?
C34 C47 1.507(5) . ?
C36 C42 1.433(4) . ?
C36 C44 1.528(4) . ?
C42 H42 0.9500 . ?
C44 C56 1.527(4) . ?
C44 C62 1.533(5) . ?
C44 C39 1.546(4) . ?
C46 C50 1.553(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C33 1.530(4) . ?
C50 C17 1.550(5) . ?
C50 C9 1.550(5) . ?
C52 C35 1.526(4) . ?
C52 C53 1.529(4) . ?
C52 C7 1.532(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 C41 1.45(4) . ?
C60 C23 1.606(19) . ?
C60 C13 1.62(3) . ?
C60 C15 1.61(2) . ?
C60 C61 1.465(19) . ?
C60 C31 1.50(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C3 1.547(6) . ?
C63 C51 1.524(15) . ?
C63 C27 1.576(8) . ?
C63 C57 1.62(3) . ?
C63 C29 1.65(6) . ?
C63 C59 1.55(3) . ?
C63 O7 1.39(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C5 1.527(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C11 1.530(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C11 1.513(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C49 1.536(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C25 1.534(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C55 1.504(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C55 1.514(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
F9 C57 1.32(3) . ?
F37 C29 1.22(7) . ?
F19 C57 1.25(3) . ?
F39 C57 1.33(3) . ?
F5 C59 1.24(3) . ?
F41 C59 1.36(3) . ?
F21 C29 1.30(6) . ?
F43 C29 1.36(6) . ?
F11 C59 1.41(3) . ?
F45 C15 1.39(3) . ?
F23 C61 1.36(2) . ?
F47 C61 1.37(3) . ?
F3 C15 1.30(3) . ?
F49 C61 1.31(2) . ?
F25 C31 1.35(3) . ?
F51 C15 1.30(3) . ?
F13 C31 1.39(2) . ?
F53 C31 1.35(3) . ?

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
P5 Ta1 P9 47.70(2) . . ?
P5 Ta1 P7 47.86(2) . . ?
P3 Ta1 P9 48.65(2) . . ?
P3 Ta1 P5 68.84(2) . . ?
P3 Ta1 P7 48.57(2) . . ?
P7 Ta1 P9 72.17(2) . . ?
C4 Ta1 P9 123.39(8) . . ?
C4 Ta1 P5 76.11(8) . . ?
C4 Ta1 P3 123.35(8) . . ?
C4 Ta1 P7 74.87(8) . . ?
C4 Ta1 C6 91.10(11) . . ?
C4 Ta1 C8 128.99(10) . . ?
C4 Ta1 C10 127.22(10) . . ?
C4 Ta1 C14 93.20(10) . . ?
C4 Ta1 C18 75.12(10) . . ?
C4 Ta1 C28 94.94(10) . . ?
C6 Ta1 P9 73.34(8) . . ?
C6 Ta1 P5 77.88(7) . . ?
C6 Ta1 P3 121.60(8) . . ?
C6 Ta1 P7 125.63(7) . . ?
C6 Ta1 C8 84.87(10) . . ?
C6 Ta1 C10 118.93(10) . . ?
C6 Ta1 C14 134.14(10) . . ?
C6 Ta1 C18 104.90(10) . . ?
C6 Ta1 C28 77.06(10) . . ?
C8 Ta1 P9 103.99(7) . . ?
C8 Ta1 P5 150.07(7) . . ?
C8 Ta1 P3 101.06(7) . . ?
C8 Ta1 P7 143.82(6) . . ?
C8 Ta1 C14 57.76(9) . . ?
C10 Ta1 P9 107.17(7) . . ?
C10 Ta1 P5 147.33(7) . . ?
C10 Ta1 P3 78.63(7) . . ?
C10 Ta1 P7 110.73(7) . . ?
C10 Ta1 C8 34.47(9) . . ?
C10 Ta1 C14 34.44(9) . . ?
C10 Ta1 C18 56.54(9) . . ?
C10 Ta1 C28 56.81(9) . . ?
C14 Ta1 P9 136.45(7) . . ?
C14 Ta1 P5 147.07(7) . . ?
C14 Ta1 P3 93.14(7) . . ?
C14 Ta1 P7 99.44(7) . . ?
C18 Ta1 P9 161.10(7) . . ?
C18 Ta1 P5 151.14(7) . . ?
C18 Ta1 P3 127.24(7) . . ?
C18 Ta1 P7 120.59(7) . . ?
C18 Ta1 C8 57.28(9) . . ?
C18 Ta1 C14 34.10(9) . . ?
C28 Ta1 P9 131.03(7) . . ?
C28 Ta1 P5 153.18(7) . . ?
C28 Ta1 P3 134.01(7) . . ?
C28 Ta1 P7 154.43(7) . . ?
C28 Ta1 C8 34.66(9) . . ?
C28 Ta1 C14 57.09(9) . . ?
C28 Ta1 C18 34.12(10) . . ?
P4 Ta2 P1 76.28(2) . . ?
P8 Ta2 P1 79.86(2) . . ?
P8 Ta2 P4 47.63(2) . . ?
P8 Ta2 P5 128.32(2) . . ?
P5 Ta2 P1 67.59(2) . . ?
P5 Ta2 P4 143.11(2) . . ?
P2 Ta2 P1 48.34(2) . . ?
P2 Ta2 P4 82.78(2) . . ?
P2 Ta2 P8 49.69(2) . . ?
P2 Ta2 P5 78.96(2) . . ?
C1 Ta2 P1 76.87(8) . . ?
C1 Ta2 P4 79.02(7) . . ?
C1 Ta2 P8 125.47(7) . . ?
C1 Ta2 P5 85.62(7) . . ?
C1 Ta2 P2 124.96(8) . . ?
C1 Ta2 C12 105.26(10) . . ?
C1 Ta2 C24 134.38(10) . . ?
C1 Ta2 C26 119.07(10) . . ?
C1 Ta2 C36 85.48(10) . . ?
C1 Ta2 C42 77.46(10) . . ?
C12 Ta2 P1 140.86(7) . . ?
C12 Ta2 P4 142.85(7) . . ?
C12 Ta2 P8 123.27(7) . . ?
C12 Ta2 P5 73.57(7) . . ?
C12 Ta2 P2 119.75(7) . . ?
C12 Ta2 C24 34.08(9) . . ?
C12 Ta2 C26 55.95(9) . . ?
C12 Ta2 C36 56.70(9) . . ?
C24 Ta2 P1 144.59(7) . . ?
C24 Ta2 P4 119.76(6) . . ?
C24 Ta2 P8 89.19(6) . . ?
C24 Ta2 P5 94.86(6) . . ?
C24 Ta2 P2 99.62(7) . . ?
C26 Ta2 P1 156.36(7) . . ?
C26 Ta2 P4 89.21(7) . . ?
C26 Ta2 P8 76.58(7) . . ?
C26 Ta2 P5 127.35(7) . . ?
C26 Ta2 P2 112.06(7) . . ?
C26 Ta2 C24 33.89(9) . . ?
C26 Ta2 C36 34.00(9) . . ?
C36 Ta2 P1 157.95(7) . . ?
C36 Ta2 P4 87.56(7) . . ?
C36 Ta2 P8 100.37(7) . . ?
C36 Ta2 P5 124.65(7) . . ?
C36 Ta2 P2 145.04(7) . . ?
C36 Ta2 C24 57.05(9) . . ?
C42 Ta2 P1 147.19(7) . . ?
C42 Ta2 P4 118.09(7) . . ?
C42 Ta2 P8 132.27(7) . . ?
C42 Ta2 P5 90.41(7) . . ?
C42 Ta2 P2 153.63(7) . . ?
C42 Ta2 C12 33.99(10) . . ?
C42 Ta2 C24 56.93(9) . . ?
C42 Ta2 C26 56.39(9) . . ?
C42 Ta2 C36 34.45(9) . . ?
P6 P1 Ta2 90.98(3) . . ?
P6 P1 P2 99.97(4) . . ?
P2 P1 Ta2 63.29(3) . . ?
P6 P4 Ta2 90.84(3) . . ?
P8 P4 Ta2 64.17(2) . . ?
P8 P4 P6 96.52(4) . . ?
P1 P6 P4 100.47(4) . . ?
C20 P6 P1 107.17(9) . . ?
C20 P6 P4 109.85(9) . . ?
C20 P6 C30 106.54(13) . . ?
C30 P6 P1 116.30(9) . . ?
C30 P6 P4 116.15(9) . . ?
P4 P8 Ta2 68.21(3) . . ?
P4 P8 P2 107.64(4) . . ?
P2 P8 Ta2 64.64(2) . . ?
P5 P9 Ta1 66.01(2) . . ?
P5 P9 P3 86.70(4) . . ?
P3 P9 Ta1 63.56(2) . . ?
Ta2 P5 Ta1 138.93(3) . . ?
P9 P5 Ta1 66.29(2) . . ?
P9 P5 Ta2 130.17(3) . . ?
P9 P5 P7 93.37(4) . . ?
P7 P5 Ta1 66.07(2) . . ?
P7 P5 Ta2 133.76(4) . . ?
P9 P3 Ta1 67.79(3) . . ?
P7 P3 Ta1 67.70(3) . . ?
P7 P3 P9 93.20(4) . . ?
P5 P7 Ta1 66.07(2) . . ?
P3 P7 Ta1 63.73(3) . . ?
P3 P7 P5 86.73(4) . . ?
P1 P2 Ta2 68.37(3) . . ?
P1 P2 P8 103.05(4) . . ?
P8 P2 Ta2 65.68(3) . . ?
O1 Al1 O5 111.49(11) . . ?
O1 Al1 O3 107.2(2) . . ?
O8 Al1 O1 110.04(10) . . ?
O8 Al1 O5 108.75(11) . . ?
O8 Al1 O3 109.0(2) . . ?
O5 Al1 O3 110.26(17) . . ?
O7 Al1 O1 114.2(11) . . ?
O7 Al1 O8 116.5(10) . . ?
O7 Al1 O5 94.8(8) . . ?
C22 O1 Al1 149.54(19) . . ?
C50 O8 Al1 148.5(2) . . ?
C60 O5 Al1 150.5(2) . . ?
C63 O3 Al1 147.9(3) . . ?
O4 C1 Ta2 176.7(2) . . ?
O2 C4 Ta1 178.7(3) . . ?
O6 C6 Ta1 177.7(2) . . ?
C10 C8 Ta1 71.59(15) . . ?
C10 C8 C16 125.8(2) . . ?
C10 C8 C28 105.5(2) . . ?
C16 C8 Ta1 131.37(18) . . ?
C28 C8 Ta1 71.83(15) . . ?
C28 C8 C16 127.3(2) . . ?
Ta1 C10 H10 118.3 . . ?
C8 C10 Ta1 73.93(15) . . ?
C8 C10 H10 124.7 . . ?
C8 C10 C14 110.6(2) . . ?
C14 C10 Ta1 74.77(15) . . ?
C14 C10 H10 124.7 . . ?
Ta2 C12 H12 119.6 . . ?
C24 C12 Ta2 74.62(15) . . ?
C24 C12 H12 125.3 . . ?
C42 C12 Ta2 72.27(15) . . ?
C42 C12 H12 125.3 . . ?
C42 C12 C24 109.5(2) . . ?
C10 C14 Ta1 70.79(14) . . ?
C10 C14 C34 126.6(3) . . ?
C18 C14 Ta1 71.86(15) . . ?
C18 C14 C10 105.7(2) . . ?
C18 C14 C34 126.7(3) . . ?
C34 C14 Ta1 130.94(18) . . ?
C8 C16 C54 111.2(2) . . ?
C8 C16 C58 106.3(2) . . ?
C8 C16 C2 112.5(2) . . ?
C54 C16 C58 108.8(3) . . ?
C54 C16 C2 108.9(3) . . ?
C2 C16 C58 109.2(3) . . ?
Ta1 C18 H18 120.0 . . ?
C14 C18 Ta1 74.04(15) . . ?
C14 C18 H18 125.3 . . ?
C28 C18 Ta1 72.35(15) . . ?
C28 C18 C14 109.3(2) . . ?
C28 C18 H18 125.3 . . ?
P6 C20 H20 106.8 . . ?
C48 C20 P6 113.06(19) . . ?
C48 C20 H20 106.8 . . ?
C48 C20 C37 110.6(2) . . ?
C37 C20 P6 112.3(2) . . ?
C37 C20 H20 106.8 . . ?
O1 C22 C32 107.5(2) . . ?
O1 C22 C38 110.9(2) . . ?
O1 C22 C40 111.8(2) . . ?
C32 C22 C38 108.8(2) . . ?
C32 C22 C40 109.1(2) . . ?
C40 C22 C38 108.6(2) . . ?
C12 C24 Ta2 71.30(15) . . ?
C12 C24 C52 126.2(2) . . ?
C26 C24 Ta2 71.77(15) . . ?
C26 C24 C12 105.5(2) . . ?
C26 C24 C52 126.4(2) . . ?
C52 C24 Ta2 133.51(19) . . ?
Ta2 C26 H26 119.1 . . ?
C24 C26 Ta2 74.34(15) . . ?
C24 C26 H26 124.7 . . ?
C36 C26 Ta2 73.45(15) . . ?
C36 C26 C24 110.5(2) . . ?
C36 C26 H26 124.7 . . ?
Ta1 C28 H28 119.2 . . ?
C8 C28 Ta1 73.50(15) . . ?
C8 C28 H28 125.5 . . ?
C18 C28 Ta1 73.53(15) . . ?
C18 C28 C8 108.9(2) . . ?
C18 C28 H28 125.5 . . ?
P6 C30 H30 106.4 . . ?
C43 C30 P6 113.7(2) . . ?
C43 C30 H30 106.4 . . ?
C43 C30 C45 111.8(3) . . ?
C45 C30 P6 111.45(19) . . ?
C45 C30 H30 106.4 . . ?
F6 C32 F8 107.3(2) . . ?
F6 C32 C22 111.5(2) . . ?
F8 C32 C22 112.3(2) . . ?
F18 C32 F6 107.2(3) . . ?
F18 C32 F8 107.2(2) . . ?
F18 C32 C22 111.2(2) . . ?
C14 C34 C19 105.9(2) . . ?
C14 C34 C21 112.5(2) . . ?
C21 C34 C19 107.9(3) . . ?
C47 C34 C14 111.0(3) . . ?
C47 C34 C19 109.9(3) . . ?
C47 C34 C21 109.5(3) . . ?
C26 C36 Ta2 72.55(15) . . ?
C26 C36 C42 106.0(2) . . ?
C26 C36 C44 126.1(2) . . ?
C42 C36 Ta2 71.23(15) . . ?
C42 C36 C44 125.6(2) . . ?
C44 C36 Ta2 134.5(2) . . ?
F1 C38 C22 112.4(3) . . ?
F12 C38 F1 107.0(2) . . ?
F12 C38 C22 110.3(2) . . ?
F16 C38 F1 107.6(2) . . ?
F16 C38 F12 107.8(3) . . ?
F16 C38 C22 111.5(2) . . ?
F4 C40 F14 108.0(3) . . ?
F4 C40 F32 107.5(3) . . ?
F4 C40 C22 110.5(2) . . ?
F14 C40 C22 112.1(2) . . ?
F32 C40 F14 107.3(3) . . ?
F32 C40 C22 111.3(3) . . ?
Ta2 C42 H42 118.1 . . ?
C12 C42 Ta2 73.74(15) . . ?
C12 C42 C36 108.6(2) . . ?
C12 C42 H42 125.7 . . ?
C36 C42 Ta2 74.31(15) . . ?
C36 C42 H42 125.7 . . ?
C36 C44 C62 112.9(2) . . ?
C36 C44 C39 105.6(3) . . ?
C56 C44 C36 110.8(2) . . ?
C56 C44 C62 109.7(3) . . ?
C56 C44 C39 109.0(3) . . ?
C62 C44 C39 108.7(3) . . ?
F10 C46 C50 112.2(3) . . ?
F20 C46 F10 107.0(3) . . ?
F20 C46 C50 111.2(3) . . ?
F24 C46 F10 107.7(3) . . ?
F24 C46 F20 107.2(3) . . ?
F24 C46 C50 111.2(2) . . ?
C20 C48 H48A 109.8 . . ?
C20 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
C33 C48 C20 109.4(2) . . ?
C33 C48 H48A 109.8 . . ?
C33 C48 H48B 109.8 . . ?
O8 C50 C46 107.4(2) . . ?
O8 C50 C17 111.8(3) . . ?
O8 C50 C9 109.6(3) . . ?
C17 C50 C46 108.6(3) . . ?
C9 C50 C46 109.7(3) . . ?
C9 C50 C17 109.6(3) . . ?
C24 C52 C35 112.1(2) . . ?
C24 C52 C53 106.3(3) . . ?
C24 C52 C7 111.6(2) . . ?
C35 C52 C53 108.7(3) . . ?
C35 C52 C7 108.3(3) . . ?
C53 C52 C7 109.7(3) . . ?
C16 C54 H54A 109.5 . . ?
C16 C54 H54B 109.5 . . ?
C16 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C44 C56 H56A 109.5 . . ?
C44 C56 H56B 109.5 . . ?
C44 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C16 C58 H58A 109.5 . . ?
C16 C58 H58B 109.5 . . ?
C16 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O5 C60 C41 104.9(16) . . ?
O5 C60 C23 115.1(10) . . ?
O5 C60 C13 114.1(13) . . ?
O5 C60 C15 105.9(9) . . ?
O5 C60 C61 109.2(8) . . ?
O5 C60 C31 110.3(9) . . ?
C41 C60 C23 104(2) . . ?
C41 C60 C13 108(2) . . ?
C23 C60 C13 110.3(18) . . ?
C61 C60 C15 111.9(14) . . ?
C61 C60 C31 107.6(13) . . ?
C31 C60 C15 111.9(13) . . ?
C44 C62 H62A 109.5 . . ?
C44 C62 H62B 109.5 . . ?
C44 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O3 C63 C3 109.0(4) . . ?
O3 C63 C51 114.3(6) . . ?
O3 C63 C27 104.9(4) . . ?
C3 C63 C27 109.1(4) . . ?
C51 C63 C3 109.8(6) . . ?
C51 C63 C27 109.5(5) . . ?
C57 C63 C29 100(2) . . ?
C59 C63 C57 112.0(15) . . ?
C59 C63 C29 109(2) . . ?
O7 C63 C57 94.8(14) . . ?
O7 C63 C29 104(2) . . ?
O7 C63 C59 131.9(15) . . ?
C16 C2 H2A 109.5 . . ?
C16 C2 H2B 109.5 . . ?
C16 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C48 C33 H33A 109.3 . . ?
C48 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C5 C33 C48 111.6(3) . . ?
C5 C33 H33A 109.3 . . ?
C5 C33 H33B 109.3 . . ?
F22 C17 C50 112.2(3) . . ?
F28 C17 F22 106.9(3) . . ?
F28 C17 F34 107.9(3) . . ?
F28 C17 C50 111.5(3) . . ?
F34 C17 F22 107.6(3) . . ?
F34 C17 C50 110.4(3) . . ?
C52 C35 H35A 109.5 . . ?
C52 C35 H35B 109.5 . . ?
C52 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F26 C9 C50 112.8(3) . . ?
F30 C9 F26 107.6(3) . . ?
F30 C9 C50 110.8(3) . . ?
F36 C9 F26 106.6(3) . . ?
F36 C9 F30 107.6(3) . . ?
F36 C9 C50 111.2(3) . . ?
C20 C37 H37A 109.8 . . ?
C20 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C11 C37 C20 109.2(3) . . ?
C11 C37 H37A 109.8 . . ?
C11 C37 H37B 109.8 . . ?
C34 C19 H19A 109.5 . . ?
C34 C19 H19B 109.5 . . ?
C34 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C44 C39 H39A 109.5 . . ?
C44 C39 H39B 109.5 . . ?
C44 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C5 H5A 109.2 . . ?
C33 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C11 C5 C33 112.0(3) . . ?
C11 C5 H5A 109.2 . . ?
C11 C5 H5B 109.2 . . ?
F38 C41 F48 103(3) . . ?
F38 C41 F7 104(3) . . ?
F38 C41 C60 121(3) . . ?
F48 C41 F7 102(3) . . ?
F48 C41 C60 116(3) . . ?
F7 C41 C60 110(3) . . ?
C34 C21 H21A 109.5 . . ?
C34 C21 H21B 109.5 . . ?
C34 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C43 H43A 109.6 . . ?
C30 C43 H43B 109.6 . . ?
C30 C43 C49 110.1(3) . . ?
H43A C43 H43B 108.2 . . ?
C49 C43 H43A 109.6 . . ?
C49 C43 H43B 109.6 . . ?
C37 C11 H11A 109.4 . . ?
C37 C11 H11B 109.4 . . ?
C5 C11 C37 111.4(3) . . ?
C5 C11 H11A 109.4 . . ?
C5 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C30 C45 H45A 109.6 . . ?
C30 C45 H45B 109.6 . . ?
C30 C45 C25 110.5(3) . . ?
H45A C45 H45B 108.1 . . ?
C25 C45 H45A 109.6 . . ?
C25 C45 H45B 109.6 . . ?
F42 C23 F44 108(2) . . ?
F42 C23 F50 108(2) . . ?
F42 C23 C60 113.6(17) . . ?
F44 C23 F50 117(2) . . ?
F44 C23 C60 105.4(19) . . ?
F50 C23 C60 104.9(18) . . ?
C34 C47 H47A 109.5 . . ?
C34 C47 H47B 109.5 . . ?
C34 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
F40 C3 F54 107.6(4) . . ?
F40 C3 C63 112.6(4) . . ?
F52 C3 F40 108.4(4) . . ?
F52 C3 F54 105.9(5) . . ?
F52 C3 C63 111.0(4) . . ?
F54 C3 C63 111.0(4) . . ?
C43 C49 H49A 109.4 . . ?
C43 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C55 C49 C43 111.1(3) . . ?
C55 C49 H49A 109.4 . . ?
C55 C49 H49B 109.4 . . ?
C45 C25 H25A 109.4 . . ?
C45 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C55 C25 C45 111.0(3) . . ?
C55 C25 H25A 109.4 . . ?
C55 C25 H25B 109.4 . . ?
F46 C51 C63 113.6(9) . . ?
F2 C51 F46 107.1(11) . . ?
F2 C51 F17 108.5(9) . . ?
F2 C51 C63 110.6(7) . . ?
F17 C51 F46 105.9(8) . . ?
F17 C51 C63 110.9(11) . . ?
F27 C13 F33 109(3) . . ?
F27 C13 C60 103(2) . . ?
F15 C13 F27 114(3) . . ?
F15 C13 F33 114(3) . . ?
F15 C13 C60 111(3) . . ?
F33 C13 C60 105(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
F29 C27 C63 111.3(5) . . ?
F31 C27 F29 108.0(5) . . ?
F31 C27 F35 108.6(6) . . ?
F31 C27 C63 111.9(5) . . ?
F35 C27 F29 107.5(6) . . ?
F35 C27 C63 109.4(5) . . ?
C49 C55 C25 111.3(3) . . ?
C49 C55 H55A 109.4 . . ?
C49 C55 H55B 109.4 . . ?
C25 C55 H55A 109.4 . . ?
C25 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C52 C7 H7A 109.5 . . ?
C52 C7 H7B 109.5 . . ?
C52 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F9 C57 C63 111.4(19) . . ?
F9 C57 F39 106(2) . . ?
F19 C57 C63 115.0(18) . . ?
F19 C57 F9 110(2) . . ?
F19 C57 F39 109(2) . . ?
F39 C57 C63 104(2) . . ?
F37 C29 C63 104(4) . . ?
F37 C29 F21 122(6) . . ?
F37 C29 F43 103(3) . . ?
F21 C29 C63 114(3) . . ?
F21 C29 F43 108(4) . . ?
F43 C29 C63 104(4) . . ?
F5 C59 C63 117(2) . . ?
F5 C59 F41 107(3) . . ?
F5 C59 F11 116(3) . . ?
F41 C59 C63 106(2) . . ?
F41 C59 F11 107(2) . . ?
F11 C59 C63 103(2) . . ?
F45 C15 C60 107.8(18) . . ?
F3 C15 C60 109.6(14) . . ?
F3 C15 F45 111(2) . . ?
F51 C15 C60 110(2) . . ?
F51 C15 F45 106.3(18) . . ?
F51 C15 F3 112.0(19) . . ?
F23 C61 C60 113.9(14) . . ?
F23 C61 F47 103.2(16) . . ?
F47 C61 C60 115.3(13) . . ?
F49 C61 C60 116.9(16) . . ?
F49 C61 F23 106.0(14) . . ?
F49 C61 F47 99.7(15) . . ?
F25 C31 C60 114.8(17) . . ?
F25 C31 F13 104.3(18) . . ?
F25 C31 F53 105(2) . . ?
F13 C31 C60 113.4(18) . . ?
F53 C31 C60 113.1(17) . . ?
F53 C31 F13 105.0(18) . . ?
C63 O7 Al1 158(2) . . ?

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
Ta1 C8 C10 C14 66.43(18) . . . . ?
Ta1 C8 C16 C54 -85.3(3) . . . . ?
Ta1 C8 C16 C58 156.6(2) . . . . ?
Ta1 C8 C16 C2 37.1(4) . . . . ?
Ta1 C8 C28 C18 -65.54(18) . . . . ?
Ta1 C10 C14 C18 63.89(17) . . . . ?
Ta1 C10 C14 C34 -127.3(3) . . . . ?
Ta1 C14 C18 C28 64.25(18) . . . . ?
Ta1 C14 C34 C19 -167.1(2) . . . . ?
Ta1 C14 C34 C21 -49.4(4) . . . . ?
Ta1 C14 C34 C47 73.6(4) . . . . ?
Ta1 C18 C28 C8 65.52(18) . . . . ?
Ta2 C12 C24 C26 64.11(18) . . . . ?
Ta2 C12 C24 C52 -130.8(3) . . . . ?
Ta2 C12 C42 C36 -66.74(19) . . . . ?
Ta2 C24 C26 C36 65.12(19) . . . . ?
Ta2 C24 C52 C35 73.1(3) . . . . ?
Ta2 C24 C52 C53 -168.2(3) . . . . ?
Ta2 C24 C52 C7 -48.7(4) . . . . ?
Ta2 C26 C36 C42 63.86(18) . . . . ?
Ta2 C26 C36 C44 -132.8(3) . . . . ?
Ta2 C36 C42 C12 66.36(19) . . . . ?
Ta2 C36 C44 C56 -80.2(3) . . . . ?
Ta2 C36 C44 C62 43.3(4) . . . . ?
Ta2 C36 C44 C39 162.0(2) . . . . ?
P1 P6 C20 C48 -60.2(2) . . . . ?
P1 P6 C20 C37 173.78(19) . . . . ?
P1 P6 C30 C43 -118.9(2) . . . . ?
P1 P6 C30 C45 8.6(3) . . . . ?
P4 P6 C20 C48 -168.52(18) . . . . ?
P4 P6 C20 C37 65.5(2) . . . . ?
P4 P6 C30 C43 -1.0(3) . . . . ?
P4 P6 C30 C45 126.5(2) . . . . ?
P6 C20 C48 C33 173.8(2) . . . . ?
P6 C20 C37 C11 -172.8(2) . . . . ?
P6 C30 C43 C49 -176.7(3) . . . . ?
P6 C30 C45 C25 175.8(3) . . . . ?
Al1 O1 C22 C32 -164.4(3) . . . . ?
Al1 O1 C22 C38 76.7(4) . . . . ?
Al1 O1 C22 C40 -44.6(5) . . . . ?
Al1 O8 C50 C46 169.0(3) . . . . ?
Al1 O8 C50 C17 49.9(5) . . . . ?
Al1 O8 C50 C9 -71.9(5) . . . . ?
Al1 O5 C60 C41 -176.3(18) . . . . ?
Al1 O5 C60 C23 -62.9(12) . . . . ?
Al1 O5 C60 C13 66.1(16) . . . . ?
Al1 O5 C60 C15 175.2(12) . . . . ?
Al1 O5 C60 C61 -64.1(10) . . . . ?
Al1 O5 C60 C31 53.9(12) . . . . ?
Al1 O3 C63 C3 -127.2(8) . . . . ?
Al1 O3 C63 C51 -3.9(11) . . . . ?
Al1 O3 C63 C27 116.1(8) . . . . ?
F10 C46 C50 O8 -166.5(3) . . . . ?
F10 C46 C50 C17 -45.4(3) . . . . ?
F10 C46 C50 C9 74.4(3) . . . . ?
O1 Al1 O8 C50 28.9(5) . . . . ?
O1 Al1 O5 C60 85.4(5) . . . . ?
O1 Al1 O3 C63 158.9(8) . . . . ?
O1 Al1 O7 C63 -129(5) . . . . ?
O1 C22 C32 F6 -75.0(3) . . . . ?
O1 C22 C32 F8 164.6(2) . . . . ?
O1 C22 C32 F18 44.5(3) . . . . ?
O1 C22 C38 F1 163.0(2) . . . . ?
O1 C22 C38 F12 -77.8(3) . . . . ?
O1 C22 C38 F16 42.0(3) . . . . ?
O1 C22 C40 F4 43.0(3) . . . . ?
O1 C22 C40 F14 163.5(3) . . . . ?
O1 C22 C40 F32 -76.3(3) . . . . ?
F20 C46 C50 O8 73.6(3) . . . . ?
F20 C46 C50 C17 -165.3(3) . . . . ?
F20 C46 C50 C9 -45.5(3) . . . . ?
F24 C46 C50 O8 -45.8(3) . . . . ?
F24 C46 C50 C17 75.3(3) . . . . ?
F24 C46 C50 C9 -164.9(3) . . . . ?
O8 Al1 O1 C22 -164.1(4) . . . . ?
O8 Al1 O5 C60 -36.1(5) . . . . ?
O8 Al1 O3 C63 -82.0(8) . . . . ?
O8 Al1 O7 C63 1(6) . . . . ?
O8 C50 C17 F22 -164.3(3) . . . . ?
O8 C50 C17 F28 75.8(3) . . . . ?
O8 C50 C17 F34 -44.2(4) . . . . ?
O8 C50 C9 F26 -160.8(3) . . . . ?
O8 C50 C9 F30 78.6(3) . . . . ?
O8 C50 C9 F36 -41.1(4) . . . . ?
O5 Al1 O1 C22 75.1(4) . . . . ?
O5 Al1 O8 C50 151.3(4) . . . . ?
O5 Al1 O3 C63 37.3(9) . . . . ?
O5 Al1 O7 C63 115(5) . . . . ?
O5 C60 C41 F38 165(3) . . . . ?
O5 C60 C41 F48 41(3) . . . . ?
O5 C60 C41 F7 -74(3) . . . . ?
O5 C60 C23 F42 164.9(17) . . . . ?
O5 C60 C23 F44 -77.3(19) . . . . ?
O5 C60 C23 F50 47(2) . . . . ?
O5 C60 C13 F27 34(2) . . . . ?
O5 C60 C13 F15 156(2) . . . . ?
O5 C60 C13 F33 -80(3) . . . . ?
O5 C60 C15 F45 166.5(16) . . . . ?
O5 C60 C15 F3 46(2) . . . . ?
O5 C60 C15 F51 -77.9(17) . . . . ?
O5 C60 C61 F23 166.4(13) . . . . ?
O5 C60 C61 F47 -74.6(16) . . . . ?
O5 C60 C61 F49 42.2(15) . . . . ?
O5 C60 C31 F25 40.6(17) . . . . ?
O5 C60 C31 F13 160.4(15) . . . . ?
O5 C60 C31 F53 -80.1(17) . . . . ?
O3 Al1 O1 C22 -45.7(4) . . . . ?
O3 Al1 O8 C50 -88.5(5) . . . . ?
O3 Al1 O5 C60 -155.6(5) . . . . ?
O3 C63 C3 F40 170.5(4) . . . . ?
O3 C63 C3 F52 48.8(6) . . . . ?
O3 C63 C3 F54 -68.8(5) . . . . ?
O3 C63 C51 F46 162.5(7) . . . . ?
O3 C63 C51 F2 -77.1(10) . . . . ?
O3 C63 C51 F17 43.4(9) . . . . ?
O3 C63 C27 F29 163.6(5) . . . . ?
O3 C63 C27 F31 42.7(6) . . . . ?
O3 C63 C27 F35 -77.7(5) . . . . ?
C8 C10 C14 Ta1 -65.89(18) . . . . ?
C8 C10 C14 C18 -2.0(3) . . . . ?
C8 C10 C14 C34 166.8(2) . . . . ?
C10 C8 C16 C54 178.0(3) . . . . ?
C10 C8 C16 C58 59.9(4) . . . . ?
C10 C8 C16 C2 -59.6(4) . . . . ?
C10 C8 C28 Ta1 64.16(17) . . . . ?
C10 C8 C28 C18 -1.4(3) . . . . ?
C10 C14 C18 Ta1 -63.16(17) . . . . ?
C10 C14 C18 C28 1.1(3) . . . . ?
C10 C14 C34 C19 -71.2(4) . . . . ?
C10 C14 C34 C21 46.4(4) . . . . ?
C10 C14 C34 C47 169.5(3) . . . . ?
C12 C24 C26 Ta2 -63.79(18) . . . . ?
C12 C24 C26 C36 1.3(3) . . . . ?
C12 C24 C52 C35 171.6(3) . . . . ?
C12 C24 C52 C53 -69.8(4) . . . . ?
C12 C24 C52 C7 49.8(4) . . . . ?
C14 C18 C28 Ta1 -65.34(18) . . . . ?
C14 C18 C28 C8 0.2(3) . . . . ?
C16 C8 C10 Ta1 128.2(3) . . . . ?
C16 C8 C10 C14 -165.3(2) . . . . ?
C16 C8 C28 Ta1 -128.6(3) . . . . ?
C16 C8 C28 C18 165.8(2) . . . . ?
C18 C14 C34 C19 95.3(4) . . . . ?
C18 C14 C34 C21 -147.0(3) . . . . ?
C18 C14 C34 C47 -24.0(4) . . . . ?
C20 P6 C30 C43 121.7(3) . . . . ?
C20 P6 C30 C45 -110.7(2) . . . . ?
C20 C48 C33 C5 55.8(4) . . . . ?
C20 C37 C11 C5 -57.1(4) . . . . ?
C24 C12 C42 Ta2 65.91(19) . . . . ?
C24 C12 C42 C36 -0.8(3) . . . . ?
C24 C26 C36 Ta2 -65.69(19) . . . . ?
C24 C26 C36 C42 -1.8(3) . . . . ?
C24 C26 C36 C44 161.5(3) . . . . ?
C26 C24 C52 C35 -26.3(4) . . . . ?
C26 C24 C52 C53 92.3(4) . . . . ?
C26 C24 C52 C7 -148.2(3) . . . . ?
C26 C36 C42 Ta2 -64.75(18) . . . . ?
C26 C36 C42 C12 1.6(3) . . . . ?
C26 C36 C44 C56 21.1(4) . . . . ?
C26 C36 C44 C62 144.6(3) . . . . ?
C26 C36 C44 C39 -96.7(3) . . . . ?
C28 C8 C10 Ta1 -64.32(17) . . . . ?
C28 C8 C10 C14 2.1(3) . . . . ?
C28 C8 C16 C54 13.3(4) . . . . ?
C28 C8 C16 C58 -104.9(3) . . . . ?
C28 C8 C16 C2 135.7(3) . . . . ?
C30 P6 C20 C48 64.9(2) . . . . ?
C30 P6 C20 C37 -61.1(2) . . . . ?
C30 C43 C49 C55 -56.4(4) . . . . ?
C30 C45 C25 C55 55.2(4) . . . . ?
C32 C22 C38 F1 44.8(3) . . . . ?
C32 C22 C38 F12 164.1(2) . . . . ?
C32 C22 C38 F16 -76.1(3) . . . . ?
C32 C22 C40 F4 161.9(2) . . . . ?
C32 C22 C40 F14 -77.6(3) . . . . ?
C32 C22 C40 F32 42.5(3) . . . . ?
C34 C14 C18 Ta1 128.0(3) . . . . ?
C34 C14 C18 C28 -167.7(3) . . . . ?
C38 C22 C32 F6 45.2(3) . . . . ?
C38 C22 C32 F8 -75.2(3) . . . . ?
C38 C22 C32 F18 164.7(2) . . . . ?
C38 C22 C40 F4 -79.6(3) . . . . ?
C38 C22 C40 F14 40.9(3) . . . . ?
C38 C22 C40 F32 161.0(2) . . . . ?
C40 C22 C32 F6 163.6(2) . . . . ?
C40 C22 C32 F8 43.1(3) . . . . ?
C40 C22 C32 F18 -76.9(3) . . . . ?
C40 C22 C38 F1 -73.8(3) . . . . ?
C40 C22 C38 F12 45.4(3) . . . . ?
C40 C22 C38 F16 165.2(2) . . . . ?
C42 C12 C24 Ta2 -64.40(19) . . . . ?
C42 C12 C24 C26 -0.3(3) . . . . ?
C42 C12 C24 C52 164.8(3) . . . . ?
C42 C36 C44 C56 -178.7(3) . . . . ?
C42 C36 C44 C62 -55.2(4) . . . . ?
C42 C36 C44 C39 63.5(4) . . . . ?
C44 C36 C42 Ta2 131.8(3) . . . . ?
C44 C36 C42 C12 -161.8(3) . . . . ?
C46 C50 C17 F22 77.4(3) . . . . ?
C46 C50 C17 F28 -42.6(3) . . . . ?
C46 C50 C17 F34 -162.6(3) . . . . ?
C46 C50 C9 F26 -43.1(4) . . . . ?
C46 C50 C9 F30 -163.8(3) . . . . ?
C46 C50 C9 F36 76.6(3) . . . . ?
C48 C20 C37 C11 59.9(3) . . . . ?
C48 C33 C5 C11 -54.1(4) . . . . ?
C52 C24 C26 Ta2 131.1(3) . . . . ?
C52 C24 C26 C36 -163.8(3) . . . . ?
C33 C5 C11 C37 54.6(4) . . . . ?
C17 C50 C9 F26 76.1(3) . . . . ?
C17 C50 C9 F30 -44.5(3) . . . . ?
C17 C50 C9 F36 -164.2(3) . . . . ?
C9 C50 C17 F22 -42.5(4) . . . . ?
C9 C50 C17 F28 -162.5(3) . . . . ?
C9 C50 C17 F34 77.5(3) . . . . ?
C37 C20 C48 C33 -59.3(3) . . . . ?
C41 C60 C23 F42 -81(3) . . . . ?
C41 C60 C23 F44 37(3) . . . . ?
C41 C60 C23 F50 161(2) . . . . ?
C41 C60 C13 F27 -82(3) . . . . ?
C41 C60 C13 F15 40(4) . . . . ?
C41 C60 C13 F33 164(3) . . . . ?
C43 C30 C45 C25 -55.7(4) . . . . ?
C43 C49 C55 C25 57.0(4) . . . . ?
C45 C30 C43 C49 56.0(4) . . . . ?
C45 C25 C55 C49 -56.4(4) . . . . ?
C23 C60 C41 F38 44(4) . . . . ?
C23 C60 C41 F48 -81(3) . . . . ?
C23 C60 C41 F7 164(2) . . . . ?
C23 C60 C13 F27 165(2) . . . . ?
C23 C60 C13 F15 -73(3) . . . . ?
C23 C60 C13 F33 51(3) . . . . ?
C3 C63 C51 F46 -74.7(9) . . . . ?
C3 C63 C51 F2 45.7(10) . . . . ?
C3 C63 C51 F17 166.2(6) . . . . ?
C3 C63 C27 F29 46.9(6) . . . . ?
C3 C63 C27 F31 -74.0(5) . . . . ?
C3 C63 C27 F35 165.6(4) . . . . ?
C51 C63 C3 F40 44.5(7) . . . . ?
C51 C63 C3 F52 -77.2(7) . . . . ?
C51 C63 C3 F54 165.3(6) . . . . ?
C51 C63 C27 F29 -73.3(8) . . . . ?
C51 C63 C27 F31 165.8(7) . . . . ?
C51 C63 C27 F35 45.4(7) . . . . ?
C13 C60 C41 F38 -73(4) . . . . ?
C13 C60 C41 F48 162(3) . . . . ?
C13 C60 C41 F7 47(3) . . . . ?
C13 C60 C23 F42 34(3) . . . . ?
C13 C60 C23 F44 152(2) . . . . ?
C13 C60 C23 F50 -84(2) . . . . ?
C27 C63 C3 F40 -75.5(5) . . . . ?
C27 C63 C3 F52 162.8(5) . . . . ?
C27 C63 C3 F54 45.3(5) . . . . ?
C27 C63 C51 F46 45.1(10) . . . . ?
C27 C63 C51 F2 165.5(7) . . . . ?
C27 C63 C51 F17 -74.0(8) . . . . ?
C57 C63 C29 F37 -89(3) . . . . ?
C57 C63 C29 F21 46(5) . . . . ?
C57 C63 C29 F43 163(3) . . . . ?
C57 C63 C59 F5 40(3) . . . . ?
C57 C63 C59 F41 -79(2) . . . . ?
C57 C63 C59 F11 168.6(17) . . . . ?
C57 C63 O7 Al1 -172(5) . . . . ?
C29 C63 C57 F9 55(3) . . . . ?
C29 C63 C57 F19 -71(3) . . . . ?
C29 C63 C57 F39 169(3) . . . . ?
C29 C63 C59 F5 -69(3) . . . . ?
C29 C63 C59 F41 171(3) . . . . ?
C29 C63 C59 F11 59(3) . . . . ?
C29 C63 O7 Al1 -71(6) . . . . ?
C59 C63 C57 F9 -61(3) . . . . ?
C59 C63 C57 F19 173(2) . . . . ?
C59 C63 C57 F39 53(2) . . . . ?
C59 C63 C29 F37 28(4) . . . . ?
C59 C63 C29 F21 164(4) . . . . ?
C59 C63 C29 F43 -79(4) . . . . ?
C59 C63 O7 Al1 62(6) . . . . ?
C15 C60 C61 F23 -76.6(19) . . . . ?
C15 C60 C61 F47 42.4(19) . . . . ?
C15 C60 C61 F49 159.1(15) . . . . ?
C15 C60 C31 F25 -77.1(18) . . . . ?
C15 C60 C31 F13 43(2) . . . . ?
C15 C60 C31 F53 162.2(17) . . . . ?
C61 C60 C15 F45 48(2) . . . . ?
C61 C60 C15 F3 -73(2) . . . . ?
C61 C60 C15 F51 163.2(15) . . . . ?
C61 C60 C31 F25 159.6(15) . . . . ?
C61 C60 C31 F13 -81(2) . . . . ?
C61 C60 C31 F53 39(2) . . . . ?
C31 C60 C15 F45 -73(2) . . . . ?
C31 C60 C15 F3 165.9(17) . . . . ?
C31 C60 C15 F51 42(2) . . . . ?
C31 C60 C61 F23 47(2) . . . . ?
C31 C60 C61 F47 165.7(15) . . . . ?
C31 C60 C61 F49 -77.5(16) . . . . ?
O7 Al1 O1 C22 -30.9(10) . . . . ?
O7 Al1 O8 C50 -103.1(11) . . . . ?
O7 Al1 O5 C60 -156.2(11) . . . . ?
O7 C63 C57 F9 160(2) . . . . ?
O7 C63 C57 F19 34(2) . . . . ?
O7 C63 C57 F39 -86(2) . . . . ?
O7 C63 C29 F37 173(3) . . . . ?
O7 C63 C29 F21 -51(5) . . . . ?
O7 C63 C29 F43 66(3) . . . . ?
O7 C63 C59 F5 159(2) . . . . ?
O7 C63 C59 F41 40(3) . . . . ?
O7 C63 C59 F11 -72(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.424
_oxdiff_exptl_absorpt_empirical_full_min 0.721
