#------------------------------------------------------------------------------
#$Date: 2023-07-27 01:02:32 +0300 (Thu, 27 Jul 2023) $
#$Revision: 285355 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131938.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131938
loop_
_publ_author_name
'Riesinger, Christoph'
'Erhard, Alexander'
'Scheer, Manfred'
_publ_section_title
;
 Ring Expansion vs. Addition -- Reactivity of a cyclo-P4 Complex Towards
 Pnictogenium Cations
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03369D
_journal_year                    2023
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-15
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-10 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                111.931(2)
_cell_angle_beta                 96.332(2)
_cell_angle_gamma                90.449(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8387(3)
_cell_length_b                   17.1357(3)
_cell_length_c                   20.9703(5)
_cell_measurement_reflns_used    22606
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.5730
_cell_measurement_theta_min      3.7470
_cell_volume                     3916.65(16)
_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)'
_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_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
_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_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_description       plate
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.159
_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_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0381
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13175
_reflns_number_total             15015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03369d2.cif
_cod_data_source_block           cr574_cua
_cod_database_code               7131938
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
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'
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
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_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_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) . . . . ?
