#------------------------------------------------------------------------------
#$Date: 2023-07-27 01:02:32 +0300 (Thu, 27 Jul 2023) $
#$Revision: 285355 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131937.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_7131937
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         '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
_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                109.867(3)
_cell_angle_beta                 91.228(3)
_cell_angle_gamma                98.222(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6596(4)
_cell_length_b                   16.9425(5)
_cell_length_c                   21.4058(7)
_cell_measurement_reflns_used    13446
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.8120
_cell_measurement_theta_min      4.1020
_cell_volume                     3588.2(2)
_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      123.00(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_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
_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_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.183
_refine_diff_density_min         -1.936
_refine_diff_density_rms         0.158
_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_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0545
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9897
_reflns_number_total             12796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03369d2.cif
_cod_data_source_block           cr426_cua_abs
_cod_database_code               7131937
_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
 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)
;
_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
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
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'
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
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_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_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) . . . . ?
