# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

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

data_p21c_a
_database_code_depnum_ccdc_archive 'CCDC 2193049'
loop_
_audit_author_name
_audit_author_address
'Philipp Dabringhaus'
;University of Freiburg
Germany
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V107 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C92 H90 Al8 F72 Ga2 O8'
_chemical_formula_moiety         'C16 Al F36 O4, C30 H45 Al3 Ga'
_chemical_formula_weight         3046.75
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   44.352(11)
_cell_length_b                   18.147(4)
_cell_length_c                   30.839(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.490(9)
_cell_angle_gamma                90
_cell_volume                     24234(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9678
_cell_measurement_theta_min      2.319
_cell_measurement_theta_max      28.524
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'layering of a solution of the complex salt in fluorobenzene with pentanes atroom temperature'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             12159
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            525980
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_theta_min         1.310
_diffrn_reflns_theta_max         29.643
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             66650
_reflns_number_gt                46923
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15 Patch 4/2021-03-15 && APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+17.1763P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         66650
_refine_ls_number_parameters     4996
_refine_ls_number_restraints     125086
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      0.869
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_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
Ga1 Ga 0.09848(2) 0.80663(2) 0.33496(2) 0.02418(5) Uani 1 1 d . . . . .
Ga2 Ga 0.13880(2) 0.79647(2) 0.43042(2) 0.03042(5) Uani 1 1 d . . . . .
Ga3 Ga 0.36495(2) 0.30640(2) 0.09521(2) 0.02364(5) Uani 1 1 d . . . . .
Ga4 Ga 0.60257(2) -0.21431(2) 0.30543(2) 0.02769(5) Uani 1 1 d . . . . .
Al1 Al 0.06113(2) 0.90364(3) 0.29560(2) 0.02375(12) Uani 1 1 d . . . . .
Al6 Al 0.17342(2) 0.68628(3) 0.45316(2) 0.02476(12) Uani 1 1 d . . . . .
Al7 Al 0.36753(2) 0.26870(3) 0.01712(2) 0.02545(12) Uani 1 1 d . . . . .
Al8 Al 0.32150(2) 0.37718(3) 0.04571(2) 0.02675(13) Uani 1 1 d . . . . .
Al9 Al 0.32211(2) 0.21212(3) 0.07450(2) 0.02237(12) Uani 1 1 d . . . . .
Al10 Al 0.60627(2) -0.18280(4) 0.22695(2) 0.02981(14) Uani 1 1 d . . . . .
Al11 Al 0.55887(2) -0.12510(3) 0.27922(2) 0.02516(12) Uani 1 1 d . . . . .
Al12 Al 0.56228(2) -0.29307(3) 0.25443(2) 0.02435(12) Uani 1 1 d . . . . .
Al13 Al 0.19135(2) 0.31416(3) 0.27178(2) 0.01702(10) Uani 1 1 d . . . . .
Al14 Al 0.07660(2) 0.27910(3) 0.50726(2) 0.01680(10) Uani 1 1 d . . . . .
Al15 Al 0.30968(2) -0.18349(3) 0.23275(2) 0.01813(11) Uani 1 1 d . . . . .
Al16 Al 0.42682(2) -0.28212(3) 0.49216(2) 0.01827(11) Uani 1 1 d . . . . .
Al2 Al 0.05171(2) 0.73536(3) 0.29468(2) 0.03068(14) Uani 1 1 d . . . . .
Al3 Al 0.10439(2) 0.79999(3) 0.25507(2) 0.02663(13) Uani 1 1 d . . . . .
Al4 Al 0.19039(2) 0.84709(3) 0.46997(2) 0.03277(15) Uani 1 1 d . . . . .
Al5 Al 0.14097(2) 0.78305(3) 0.51286(2) 0.02615(12) Uani 1 1 d . . . . .
O1_1 O 0.4468(4) -0.3537(10) 0.5237(4) 0.0228(18) Uani 0.607(4) 1 d D U P A 1
C1_1 C 0.46040(14) -0.3760(4) 0.5652(3) 0.0270(12) Uani 0.607(4) 1 d D U P A 1
C2_1 C 0.44719(11) -0.3362(3) 0.60102(16) 0.0406(11) Uani 0.607(4) 1 d D U P A
1
F1_1 F 0.45861(11) -0.26794(19) 0.60776(9) 0.0676(11) Uani 0.607(4) 1 d D U P A
1
F2_1 F 0.4540(4) -0.3674(8) 0.6408(3) 0.051(2) Uani 0.607(4) 1 d D U P A 1
F3_1 F 0.41675(15) -0.3298(4) 0.5879(3) 0.0606(18) Uani 0.607(4) 1 d D U P A 1
C3_1 C 0.45455(10) -0.4595(2) 0.56795(15) 0.0405(10) Uani 0.607(4) 1 d D U P A
1
F4_1 F 0.45855(18) -0.4937(5) 0.5315(3) 0.0557(14) Uani 0.607(4) 1 d D U P A 1
F5_1 F 0.42563(6) -0.4725(2) 0.57145(11) 0.0588(9) Uani 0.607(4) 1 d D U P A 1
F6_1 F 0.47262(18) -0.4916(5) 0.6027(2) 0.062(2) Uani 0.607(4) 1 d D U P A 1
C4_1 C 0.49569(8) -0.3626(3) 0.57385(14) 0.0427(10) Uani 0.607(4) 1 d D U P A 1
F7_1 F 0.50922(9) -0.4107(3) 0.55143(18) 0.0621(13) Uani 0.607(4) 1 d D U P A 1
F8_1 F 0.50961(19) -0.3693(5) 0.6167(3) 0.065(2) Uani 0.607(4) 1 d D U P A 1
F9_1 F 0.5032(2) -0.3026(4) 0.5587(3) 0.084(2) Uani 0.607(4) 1 d D U P A 1
O1_2 O 0.42889(3) -0.30042(8) 0.43825(4) 0.0251(3) Uani 1 1 d D U . B 1
C1_2 C 0.44703(5) -0.32231(13) 0.41082(7) 0.0315(5) Uani 1 1 d D U . B 1
C2_2 C 0.45712(6) -0.40354(16) 0.41980(8) 0.0501(7) Uani 1 1 d D U . B 1
F1_2 F 0.48126(4) -0.40857(12) 0.45435(5) 0.0727(6) Uani 1 1 d D U . B 1
F2_2 F 0.46521(4) -0.43485(10) 0.38432(5) 0.0668(5) Uani 1 1 d D U . B 1
F3_2 F 0.43428(4) -0.44341(8) 0.42877(5) 0.0555(4) Uani 1 1 d D U . B 1
C3_2 C 0.42769(5) -0.31460(14) 0.36283(7) 0.0358(5) Uani 1 1 d D U . B 1
F4_2 F 0.41294(3) -0.25077(8) 0.35789(4) 0.0424(3) Uani 1 1 d D U . B 1
F5_2 F 0.40705(3) -0.36894(8) 0.35354(4) 0.0425(3) Uani 1 1 d D U . B 1
F6_2 F 0.44532(3) -0.31652(10) 0.33243(4) 0.0558(4) Uani 1 1 d D U . B 1
C4_2 C 0.47651(6) -0.2736(2) 0.41684(9) 0.0552(8) Uani 1 1 d D U . B 1
F7_2 F 0.47009(4) -0.20813(11) 0.39665(6) 0.0704(5) Uani 1 1 d D U . B 1
F8_2 F 0.49890(3) -0.30562(13) 0.40036(5) 0.0757(6) Uani 1 1 d D U . B 1
F9_2 F 0.48818(3) -0.26141(10) 0.45991(5) 0.0548(4) Uani 1 1 d D U . B 1
O1_3 O 0.38834(3) -0.28145(7) 0.49434(4) 0.0228(3) Uani 1 1 d D U . C 1
C1_3 C 0.35993(4) -0.31095(11) 0.48109(6) 0.0230(4) Uani 1 1 d D U . C 1
C2_3 C 0.34464(5) -0.31323(14) 0.52183(7) 0.0343(5) Uani 1 1 d D U . C 1
F1_3 F 0.35602(3) -0.36907(9) 0.54829(5) 0.0534(4) Uani 1 1 d D U . C 1
F2_3 F 0.31399(3) -0.32278(10) 0.51027(5) 0.0513(4) Uani 1 1 d D U . C 1
F3_3 F 0.34997(3) -0.25215(9) 0.54508(5) 0.0480(4) Uani 1 1 d D U . C 1
C3_3 C 0.34047(5) -0.26156(13) 0.44441(7) 0.0353(5) Uani 1 1 d D U . C 1
F4_3 F 0.35631(3) -0.24492(10) 0.41439(4) 0.0529(4) Uani 1 1 d D U . C 1
F5_3 F 0.33319(3) -0.19829(8) 0.46207(5) 0.0500(4) Uani 1 1 d D U . C 1
F6_3 F 0.31408(3) -0.29343(9) 0.42437(5) 0.0523(4) Uani 1 1 d D U . C 1
C4_3 C 0.36106(5) -0.39043(13) 0.46250(8) 0.0381(5) Uani 1 1 d D U . C 1
F7_3 F 0.36532(4) -0.38938(9) 0.42103(5) 0.0552(4) Uani 1 1 d D U . C 1
F8_3 F 0.33512(3) -0.42807(8) 0.46196(6) 0.0537(4) Uani 1 1 d D U . C 1
F9_3 F 0.38438(3) -0.42790(8) 0.48683(6) 0.0557(4) Uani 1 1 d D U . C 1
O1_4 O 0.4418(4) -0.2004(5) 0.5117(7) 0.026(2) Uani 0.538(4) 1 d D U P A 1
C1_4 C 0.44061(16) -0.1258(5) 0.5122(2) 0.0271(15) Uani 0.538(4) 1 d D U P A 1
C2_4 C 0.41793(10) -0.0969(2) 0.46971(13) 0.0350(10) Uani 0.538(4) 1 d D U P A
1
F1_4 F 0.38874(16) -0.1042(5) 0.47326(17) 0.0457(13) Uani 0.538(4) 1 d D U P A
1
F2_4 F 0.42256(12) -0.0257(3) 0.4616(2) 0.0528(12) Uani 0.538(4) 1 d D U P A 1
F3_4 F 0.4213(3) -0.1347(7) 0.4343(3) 0.0408(17) Uani 0.538(4) 1 d D U P A 1
C3_4 C 0.47325(10) -0.0927(2) 0.51384(17) 0.0415(11) Uani 0.538(4) 1 d D U P A
1
F4_4 F 0.4951(3) -0.1266(9) 0.5430(4) 0.045(2) Uani 0.538(4) 1 d D U P A 1
F5_4 F 0.48086(13) -0.0977(4) 0.47466(16) 0.0517(13) Uani 0.538(4) 1 d D U P A
1
F6_4 F 0.4745(3) -0.0209(4) 0.5259(3) 0.0550(17) Uani 0.538(4) 1 d D U P A 1
C4_4 C 0.42907(10) -0.0993(2) 0.55352(13) 0.0329(9) Uani 0.538(4) 1 d D U P A 1
F7_4 F 0.45146(9) -0.1037(2) 0.59027(12) 0.0459(9) Uani 0.538(4) 1 d D U P A 1
F8_4 F 0.4190(2) -0.0295(4) 0.5499(2) 0.0443(14) Uani 0.538(4) 1 d D U P A 1
F9_4 F 0.4060(4) -0.1413(10) 0.5602(5) 0.038(2) Uani 0.538(4) 1 d D U P A 1
O1_5 O 0.32710(3) -0.13272(7) 0.27872(4) 0.0241(3) Uani 1 1 d D U . D 1
C1_5 C 0.32369(4) -0.08129(11) 0.30896(6) 0.0244(4) Uani 1 1 d D U . D 1
C2_5 C 0.31636(6) -0.00484(12) 0.28679(8) 0.0357(5) Uani 1 1 d D U . D 1
F1_5 F 0.28710(3) -0.00146(8) 0.26479(5) 0.0437(3) Uani 1 1 d D U . D 1
F2_5 F 0.32096(4) 0.05014(7) 0.31629(5) 0.0509(4) Uani 1 1 d D U . D 1
F3_5 F 0.33405(4) 0.00817(8) 0.25778(5) 0.0470(4) Uani 1 1 d D U . D 1
C3_5 C 0.35458(5) -0.07701(13) 0.34423(7) 0.0331(5) Uani 1 1 d D U . D 1
F4_5 F 0.36602(3) -0.14302(8) 0.35481(4) 0.0388(3) Uani 1 1 d D U . D 1
F5_5 F 0.37568(3) -0.03897(8) 0.32861(5) 0.0474(4) Uani 1 1 d D U . D 1
F6_5 F 0.35120(3) -0.04351(9) 0.38154(4) 0.0501(4) Uani 1 1 d D U . D 1
C4_5 C 0.29724(5) -0.10215(12) 0.33245(7) 0.0297(4) Uani 1 1 d D U . D 1
F7_5 F 0.30574(3) -0.15602(8) 0.36160(4) 0.0405(3) Uani 1 1 d D U . D 1
F8_5 F 0.28815(3) -0.04511(8) 0.35404(4) 0.0427(3) Uani 1 1 d D U . D 1
F9_5 F 0.27257(3) -0.12566(8) 0.30310(4) 0.0367(3) Uani 1 1 d D U . D 1
O1_6 O 0.28556(7) -0.25284(15) 0.24405(13) 0.0236(6) Uani 0.873(3) 1 d D U P D
1
C1_6 C 0.28349(6) -0.32325(17) 0.25754(9) 0.0275(5) Uani 0.873(3) 1 d D U P D 1
C2_6 C 0.24844(6) -0.34125(14) 0.25034(10) 0.0391(6) Uani 0.873(3) 1 d D U P D
1
F1_6 F 0.23629(5) -0.35193(11) 0.20739(7) 0.0516(5) Uani 0.873(3) 1 d D U P D 1
F2_6 F 0.24268(5) -0.40124(11) 0.27186(8) 0.0491(5) Uani 0.873(3) 1 d D U P D 1
F3_6 F 0.23289(6) -0.28618(18) 0.26222(11) 0.0550(8) Uani 0.873(3) 1 d D U P D
1
C3_6 C 0.29856(7) -0.33154(16) 0.30765(9) 0.0432(6) Uani 0.873(3) 1 d D U P D 1
F4_6 F 0.32525(7) -0.29704(19) 0.31705(11) 0.0523(7) Uani 0.873(3) 1 d D U P D
1
F5_6 F 0.28061(11) -0.3000(3) 0.33236(10) 0.0660(10) Uani 0.873(3) 1 d D U P D
1
F6_6 F 0.30303(6) -0.40190(14) 0.31990(9) 0.0572(7) Uani 0.873(3) 1 d D U P D 1
C4_6 C 0.29875(6) -0.37814(13) 0.23024(9) 0.0332(5) Uani 0.873(3) 1 d D U P D 1
F7_6 F 0.32944(4) -0.37856(11) 0.24480(8) 0.0463(5) Uani 0.873(3) 1 d D U P D 1
F8_6 F 0.28918(8) -0.44712(15) 0.23291(18) 0.0424(7) Uani 0.873(3) 1 d D U P D
1
F9_6 F 0.29297(10) -0.3589(3) 0.18783(13) 0.0457(9) Uani 0.873(3) 1 d D U P D 1
O1_7 O 0.28748(3) -0.12371(7) 0.19564(4) 0.0261(3) Uani 1 1 d D U . E 1
C1_7 C 0.26414(4) -0.11120(11) 0.16046(6) 0.0254(4) Uani 1 1 d D U . E 1
C2_7 C 0.26242(5) -0.17126(12) 0.12421(7) 0.0306(4) Uani 1 1 d D U . E 1
F1_7 F 0.28469(3) -0.16203(8) 0.10177(4) 0.0438(3) Uani 1 1 d D U . E 1
F2_7 F 0.23538(3) -0.17048(7) 0.09407(4) 0.0380(3) Uani 1 1 d D U . E 1
F3_7 F 0.26584(3) -0.23771(7) 0.14200(4) 0.0399(3) Uani 1 1 d D U . E 1
C3_7 C 0.23298(5) -0.10845(13) 0.17555(8) 0.0355(5) Uani 1 1 d D U . E 1
F4_7 F 0.23569(3) -0.07402(9) 0.21396(5) 0.0465(4) Uani 1 1 d D U . E 1
F5_7 F 0.22258(3) -0.17648(8) 0.18046(5) 0.0463(3) Uani 1 1 d D U . E 1
F6_7 F 0.21083(3) -0.07367(9) 0.14615(5) 0.0511(4) Uani 1 1 d D U . E 1
C4_7 C 0.27025(5) -0.03477(12) 0.14081(7) 0.0361(5) Uani 1 1 d D U . E 1
F7_7 F 0.26458(4) 0.01973(7) 0.16695(5) 0.0477(4) Uani 1 1 d D U . E 1
F8_7 F 0.25273(4) -0.02361(8) 0.10030(5) 0.0512(4) Uani 1 1 d D U . E 1
F9_7 F 0.29950(3) -0.02931(8) 0.13800(5) 0.0454(3) Uani 1 1 d D U . E 1
O1_8 O 0.33809(3) -0.22402(8) 0.21063(4) 0.0255(3) Uani 1 1 d D U . F 1
C1_8 C 0.36578(5) -0.21792(11) 0.19968(6) 0.0251(4) Uani 1 1 d D U . F 1
C2_8 C 0.39211(5) -0.22928(13) 0.24128(8) 0.0360(5) Uani 1 1 d D U . F 1
F1_8 F 0.39636(3) -0.16851(8) 0.26620(5) 0.0454(3) Uani 1 1 d D U . F 1
F2_8 F 0.41910(3) -0.24549(9) 0.23072(6) 0.0564(4) Uani 1 1 d D U . F 1
F3_8 F 0.38528(3) -0.28385(8) 0.26603(5) 0.0471(4) Uani 1 1 d D U . F 1
C3_8 C 0.36743(6) -0.27976(12) 0.16507(7) 0.0355(5) Uani 1 1 d D U . F 1
F4_8 F 0.34130(4) -0.28346(8) 0.13451(4) 0.0462(4) Uani 1 1 d D U . F 1
F5_8 F 0.37160(3) -0.34562(7) 0.18502(5) 0.0429(3) Uani 1 1 d D U . F 1
F6_8 F 0.39038(4) -0.26971(8) 0.14418(5) 0.0548(4) Uani 1 1 d D U . F 1
C4_8 C 0.36944(5) -0.14189(12) 0.17856(7) 0.0337(5) Uani 1 1 d D U . F 1
F7_8 F 0.35257(4) -0.13780(8) 0.13736(4) 0.0487(4) Uani 1 1 d D U . F 1
F8_8 F 0.39878(3) -0.12698(8) 0.17727(6) 0.0523(4) Uani 1 1 d D U . F 1
F9_8 F 0.35984(3) -0.08824(7) 0.20183(4) 0.0363(3) Uani 1 1 d D U . F 1
O1_9 O 0.21945(5) 0.35935(10) 0.31033(6) 0.0274(4) Uani 0.9053(19) 1 d D U P G
1
C1_9 C 0.23119(6) 0.37684(14) 0.35299(8) 0.0239(4) Uani 0.9053(19) 1 d D U P G
1
C2_9 C 0.21240(6) 0.43922(16) 0.36891(8) 0.0398(6) Uani 0.9053(19) 1 d D U P G
1
F1_9 F 0.18606(4) 0.41405(15) 0.37725(7) 0.0590(6) Uani 0.9053(19) 1 d D U P G
1
F2_9 F 0.22808(4) 0.47183(10) 0.40578(5) 0.0544(5) Uani 0.9053(19) 1 d D U P G
1
F3_9 F 0.20542(5) 0.49114(10) 0.33764(6) 0.0602(5) Uani 0.9053(19) 1 d D U P G
1
C3_9 C 0.26480(7) 0.40366(18) 0.35580(10) 0.0355(6) Uani 0.9053(19) 1 d D U P G
1
F4_9 F 0.27986(5) 0.35830(13) 0.33404(6) 0.0504(5) Uani 0.9053(19) 1 d D U P G
1
F5_9 F 0.26511(6) 0.47006(12) 0.33808(7) 0.0507(6) Uani 0.9053(19) 1 d D U P G
1
F6_9 F 0.28126(6) 0.40672(15) 0.39801(8) 0.0458(7) Uani 0.9053(19) 1 d D U P G
1
C4_9 C 0.23160(6) 0.30906(15) 0.38385(8) 0.0355(5) Uani 0.9053(19) 1 d D U P G
1
F7_9 F 0.25354(4) 0.26167(9) 0.37964(5) 0.0510(4) Uani 0.9053(19) 1 d D U P G 1
F8_9 F 0.23673(4) 0.32807(10) 0.42707(5) 0.0476(4) Uani 0.9053(19) 1 d D U P G
1
F9_9 F 0.20507(4) 0.27383(11) 0.37430(5) 0.0528(5) Uani 0.9053(19) 1 d D U P G
1
O1_10 O 0.15663(9) 0.3391(3) 0.2815(2) 0.0199(9) Uani 0.7312(16) 1 d D U P G 1
C1_10 C 0.12665(7) 0.31906(17) 0.27689(10) 0.0210(6) Uani 0.7312(16) 1 d D U P
G 1
C2_10 C 0.11092(9) 0.3794(2) 0.29908(14) 0.0349(9) Uani 0.7312(16) 1 d D U P G
1
F1_10 F 0.11886(9) 0.3757(2) 0.34250(11) 0.0636(11) Uani 0.7312(16) 1 d D U P G
1
F2_10 F 0.07992(9) 0.3757(3) 0.2879(2) 0.0444(13) Uani 0.7312(16) 1 d D U P G 1
F3_10 F 0.11931(4) 0.44588(10) 0.28739(10) 0.0604(7) Uani 0.7312(16) 1 d D U P
G 1
C3_10 C 0.11024(11) 0.3129(3) 0.22728(15) 0.0443(12) Uani 0.7312(16) 1 d D U P
G 1
F4_10 F 0.12771(13) 0.2808(3) 0.20390(19) 0.0673(17) Uani 0.7312(16) 1 d D U P
G 1
F5_10 F 0.10339(5) 0.37820(16) 0.20920(7) 0.0705(8) Uani 0.7312(16) 1 d D U P G
1
F6_10 F 0.08372(5) 0.27425(18) 0.22146(8) 0.0574(8) Uani 0.7312(16) 1 d D U P G
1
C4_10 C 0.12378(7) 0.24428(17) 0.30022(11) 0.0371(7) Uani 0.7312(16) 1 d D U P
G 1
F7_10 F 0.12812(5) 0.18812(11) 0.27477(10) 0.0684(8) Uani 0.7312(16) 1 d D U P
G 1
F8_10 F 0.09575(4) 0.23569(11) 0.30953(7) 0.0434(5) Uani 0.7312(16) 1 d D U P G
1
F9_10 F 0.14464(4) 0.23930(13) 0.33753(8) 0.0620(7) Uani 0.7312(16) 1 d D U P G
1
O1_11 O 0.19506(9) 0.34223(18) 0.21901(12) 0.0204(7) Uani 0.7621(17) 1 d D U P
G 1
C1_11 C 0.19834(6) 0.39893(15) 0.19210(9) 0.0215(5) Uani 0.7621(17) 1 d D U P G
1
C2_11 C 0.18019(7) 0.46872(15) 0.20170(10) 0.0316(6) Uani 0.7621(17) 1 d D U P
G 1
F1_11 F 0.14974(4) 0.45971(10) 0.18618(7) 0.0476(5) Uani 0.7621(17) 1 d D U P G
1
F2_11 F 0.18823(4) 0.52924(9) 0.18341(6) 0.0397(4) Uani 0.7621(17) 1 d D U P G
1
F3_11 F 0.18440(5) 0.47980(10) 0.24507(6) 0.0441(5) Uani 0.7621(17) 1 d D U P G
1
C3_11 C 0.23285(6) 0.41969(15) 0.19816(9) 0.0286(5) Uani 0.7621(17) 1 d D U P G
1
F4_11 F 0.25018(5) 0.36019(11) 0.19601(9) 0.0399(5) Uani 0.7621(17) 1 d D U P G
1
F5_11 F 0.24332(6) 0.45097(12) 0.23721(7) 0.0409(6) Uani 0.7621(17) 1 d D U P G
1
F6_11 F 0.23832(5) 0.46662(10) 0.16717(6) 0.0376(4) Uani 0.7621(17) 1 d D U P G
1
C4_11 C 0.18527(6) 0.37353(15) 0.14362(8) 0.0261(5) Uani 0.7621(17) 1 d D U P G
1
F7_11 F 0.20418(4) 0.32449(10) 0.13024(6) 0.0346(4) Uani 0.7621(17) 1 d D U P G
1
F8_11 F 0.18233(5) 0.42955(10) 0.11460(5) 0.0402(4) Uani 0.7621(17) 1 d D U P G
1
F9_11 F 0.15814(6) 0.34248(16) 0.13959(12) 0.0360(6) Uani 0.7621(17) 1 d D U P
G 1
O1_12 O 0.19601(11) 0.2194(2) 0.27524(16) 0.0249(8) Uani 0.7249(17) 1 d D U P G
1
C1_12 C 0.21056(7) 0.15937(15) 0.26346(10) 0.0272(6) Uani 0.7249(17) 1 d D U P
G 1
C2_12 C 0.19573(10) 0.1361(2) 0.21523(13) 0.0380(8) Uani 0.7249(17) 1 d D U P G
1
F1_12 F 0.20503(5) 0.18110(11) 0.18630(6) 0.0460(5) Uani 0.7249(17) 1 d D U P G
1
F2_12 F 0.20319(6) 0.06769(12) 0.20573(8) 0.0521(6) Uani 0.7249(17) 1 d D U P G
1
F3_12 F 0.16541(5) 0.13946(16) 0.20835(8) 0.0560(6) Uani 0.7249(17) 1 d D U P G
1
C3_12 C 0.20717(8) 0.09634(16) 0.29609(11) 0.0375(7) Uani 0.7249(17) 1 d D U P
G 1
F4_12 F 0.21335(7) 0.11973(16) 0.33797(8) 0.0500(7) Uani 0.7249(17) 1 d D U P G
1
F5_12 F 0.17825(7) 0.07091(16) 0.28758(11) 0.0552(8) Uani 0.7249(17) 1 d D U P
G 1
F6_12 F 0.22523(13) 0.0386(2) 0.2932(2) 0.0613(14) Uani 0.7249(17) 1 d D U P G
1
C4_12 C 0.24566(7) 0.17443(16) 0.26722(11) 0.0325(6) Uani 0.7249(17) 1 d D U P
G 1
F7_12 F 0.26127(8) 0.1720(2) 0.30929(11) 0.0485(8) Uani 0.7249(17) 1 d D U P G
1
F8_12 F 0.25865(5) 0.12604(10) 0.24435(7) 0.0432(5) Uani 0.7249(17) 1 d D U P G
1
F9_12 F 0.24976(4) 0.24095(10) 0.25204(7) 0.0418(5) Uani 0.7249(17) 1 d D U P G
1
O1_13 O 0.06786(3) 0.20557(7) 0.53793(5) 0.0273(3) Uani 1 1 d D U . H 1
C1_13 C 0.05243(4) 0.14154(11) 0.53769(6) 0.0248(4) Uani 1 1 d D U . H 1
C2_13 C 0.05899(6) 0.08892(12) 0.50119(8) 0.0366(5) Uani 1 1 d D U . H 1
F1_13 F 0.08749(4) 0.06054(8) 0.51311(5) 0.0499(4) Uani 1 1 d D U . H 1
F2_13 F 0.03918(4) 0.03318(8) 0.49279(5) 0.0529(4) Uani 1 1 d D U . H 1
F3_13 F 0.05779(4) 0.12555(7) 0.46343(4) 0.0422(3) Uani 1 1 d D U . H 1
C3_13 C 0.01719(5) 0.15609(13) 0.52927(8) 0.0367(5) Uani 1 1 d D U . H 1
F4_13 F 0.01113(4) 0.21562(9) 0.55055(5) 0.0519(4) Uani 1 1 d D U . H 1
F5_13 F 0.00521(3) 0.16690(8) 0.48624(5) 0.0452(3) Uani 1 1 d D U . H 1
F6_13 F 0.00177(3) 0.09983(9) 0.54245(6) 0.0548(4) Uani 1 1 d D U . H 1
C4_13 C 0.06346(5) 0.10520(12) 0.58388(7) 0.0340(5) Uani 1 1 d D U . H 1
F7_13 F 0.05104(4) 0.13926(8) 0.61435(4) 0.0479(4) Uani 1 1 d D U . H 1
F8_13 F 0.05534(4) 0.03395(7) 0.58399(5) 0.0466(4) Uani 1 1 d D U . H 1
F9_13 F 0.09373(3) 0.10846(8) 0.59724(5) 0.0464(4) Uani 1 1 d D U . H 1
O1_14 O 0.10550(4) 0.25804(10) 0.47994(6) 0.0217(4) Uani 0.889(4) 1 d D U P H 1
C1_14 C 0.13572(6) 0.24869(14) 0.48016(8) 0.0211(4) Uani 0.889(4) 1 d D U P H 1
C2_14 C 0.15004(6) 0.32288(15) 0.46875(10) 0.0284(5) Uani 0.889(4) 1 d D U P H
1
F1_14 F 0.14026(9) 0.3385(2) 0.42581(8) 0.0367(6) Uani 0.889(4) 1 d D U P H 1
F2_14 F 0.18089(4) 0.32073(12) 0.47671(7) 0.0404(5) Uani 0.889(4) 1 d D U P H 1
F3_14 F 0.14202(5) 0.37754(8) 0.49240(5) 0.0375(4) Uani 0.889(4) 1 d D U P H 1
C3_14 C 0.15423(7) 0.22103(17) 0.52598(9) 0.0277(5) Uani 0.889(4) 1 d D U P H 1
F4_14 F 0.13883(8) 0.16849(18) 0.54156(9) 0.0427(7) Uani 0.889(4) 1 d D U P H 1
F5_14 F 0.15905(5) 0.27599(12) 0.55545(6) 0.0393(5) Uani 0.889(4) 1 d D U P H 1
F6_14 F 0.18209(7) 0.19479(16) 0.52413(12) 0.0344(5) Uani 0.889(4) 1 d D U P H
1
C4_14 C 0.13782(6) 0.19093(14) 0.44383(8) 0.0268(5) Uani 0.889(4) 1 d D U P H 1
F7_14 F 0.13170(5) 0.12357(9) 0.45734(6) 0.0385(4) Uani 0.889(4) 1 d D U P H 1
F8_14 F 0.16568(5) 0.18808(11) 0.43414(6) 0.0404(4) Uani 0.889(4) 1 d D U P H 1
F9_14 F 0.11727(4) 0.20484(9) 0.40684(5) 0.0354(4) Uani 0.889(4) 1 d D U P H 1
O1_15 O 0.04413(3) 0.30056(9) 0.46766(5) 0.0325(3) Uani 1 1 d D U . I 1
C1_15 C 0.03095(5) 0.33732(12) 0.43026(6) 0.0286(4) Uani 1 1 d D U . I 1
C2_15 C 0.01151(7) 0.28168(15) 0.39706(8) 0.0506(7) Uani 1 1 d D U . I 1
F1_15 F -0.01439(4) 0.26384(11) 0.41109(6) 0.0730(6) Uani 1 1 d D U . I 1
F2_15 F 0.00278(4) 0.31054(8) 0.35605(4) 0.0549(4) Uani 1 1 d D U . I 1
F3_15 F 0.02695(5) 0.22116(9) 0.39430(6) 0.0722(6) Uani 1 1 d D U . I 1
C3_15 C 0.05504(6) 0.37352(18) 0.40779(10) 0.0573(8) Uani 1 1 d D U . I 1
F4_15 F 0.07718(4) 0.40504(10) 0.43843(6) 0.0706(6) Uani 1 1 d D U . I 1
F5_15 F 0.06816(4) 0.32203(13) 0.38654(6) 0.0806(6) Uani 1 1 d D U . I 1
F6_15 F 0.04279(4) 0.42658(11) 0.37907(6) 0.0718(6) Uani 1 1 d D U . I 1
C4_15 C 0.00919(7) 0.39676(17) 0.44150(9) 0.0548(7) Uani 1 1 d D U . I 1
F7_15 F 0.02617(5) 0.45538(10) 0.46056(6) 0.0810(6) Uani 1 1 d D U . I 1
F8_15 F -0.01130(4) 0.42027(10) 0.40550(5) 0.0622(5) Uani 1 1 d D U . I 1
F9_15 F -0.00684(4) 0.37211(12) 0.47010(6) 0.0742(6) Uani 1 1 d D U . I 1
O1_16 O 0.08972(7) 0.35104(10) 0.54298(6) 0.0233(5) Uani 0.857(7) 1 d D U P H 1
C1_16 C 0.08984(7) 0.38757(17) 0.58096(10) 0.0234(6) Uani 0.857(7) 1 d D U P H
1
C2_16 C 0.09670(10) 0.3353(2) 0.62157(12) 0.0294(7) Uani 0.857(7) 1 d D U P H 1
F1_16 F 0.07199(9) 0.2955(2) 0.62406(13) 0.0359(7) Uani 0.857(7) 1 d D U P H 1
F2_16 F 0.10503(15) 0.3720(4) 0.66002(15) 0.0408(10) Uani 0.857(7) 1 d D U P H
1
F3_16 F 0.11919(8) 0.2891(2) 0.61836(13) 0.0445(9) Uani 0.857(7) 1 d D U P H 1
C3_16 C 0.11589(9) 0.44678(19) 0.58624(12) 0.0399(8) Uani 0.857(7) 1 d D U P H
1
F4_16 F 0.11454(8) 0.48147(13) 0.54766(9) 0.0518(7) Uani 0.857(7) 1 d D U P H 1
F5_16 F 0.14336(5) 0.41668(15) 0.59845(10) 0.0565(6) Uani 0.857(7) 1 d D U P H
1
F6_16 F 0.11270(10) 0.4983(2) 0.61634(11) 0.0600(9) Uani 0.857(7) 1 d D U P H 1
C4_16 C 0.05818(8) 0.4255(2) 0.57876(12) 0.0330(7) Uani 0.857(7) 1 d D U P H 1
F7_16 F 0.05463(14) 0.4844(2) 0.55260(17) 0.0583(13) Uani 0.857(7) 1 d D U P H
1
F8_16 F 0.05437(9) 0.4475(2) 0.61888(11) 0.0413(7) Uani 0.857(7) 1 d D U P H 1
F9_16 F 0.03521(5) 0.37991(16) 0.56236(8) 0.0448(6) Uani 0.857(7) 1 d D U P H 1
C1_17 C 0.13344(5) 0.72113(11) 0.57109(7) 0.0285(4) Uani 1 1 d D U . J 1
C2_17 C 0.14611(5) 0.79136(12) 0.58593(7) 0.0292(4) Uani 1 1 d D U . J 1
C3_17 C 0.12482(5) 0.84629(12) 0.56563(7) 0.0330(5) Uani 1 1 d D U . J 1
C4_17 C 0.09925(5) 0.81066(13) 0.53854(8) 0.0361(5) Uani 1 1 d D U . J 1
C5_17 C 0.10430(5) 0.73297(13) 0.54200(7) 0.0334(5) Uani 1 1 d D U . J 1
C6_17 C 0.08301(6) 0.67406(17) 0.51883(9) 0.0534(7) Uani 1 1 d D U . J 1
H6A_17 H 0.072498 0.691644 0.489392 0.080 Uiso 1 1 calc R U . J 1
H6B_17 H 0.067644 0.662321 0.536345 0.080 Uiso 1 1 calc R U . J 1
H6C_17 H 0.094974 0.629759 0.515638 0.080 Uiso 1 1 calc R U . J 1
C7_17 C 0.07119(6) 0.84865(19) 0.51149(10) 0.0586(8) Uani 1 1 d D U . J 1
H7A_17 H 0.077587 0.893109 0.497835 0.088 Uiso 1 1 calc R U . J 1
H7B_17 H 0.057226 0.862291 0.530830 0.088 Uiso 1 1 calc R U . J 1
H7C_17 H 0.060506 0.815252 0.488198 0.088 Uiso 1 1 calc R U . J 1
C8_17 C 0.12816(7) 0.92819(13) 0.57387(10) 0.0501(7) Uani 1 1 d D U . J 1
H8A_17 H 0.121963 0.954605 0.545631 0.075 Uiso 1 1 calc R U . J 1
H8B_17 H 0.149738 0.939739 0.587366 0.075 Uiso 1 1 calc R U . J 1
H8C_17 H 0.114961 0.943393 0.593976 0.075 Uiso 1 1 calc R U . J 1
C9_17 C 0.17545(5) 0.80282(14) 0.62007(8) 0.0402(5) Uani 1 1 d D U . J 1
H9A_17 H 0.192295 0.775756 0.611272 0.060 Uiso 1 1 calc R U . J 1
H9B_17 H 0.172764 0.784712 0.648935 0.060 Uiso 1 1 calc R U . J 1
H9C_17 H 0.180463 0.855471 0.622307 0.060 Uiso 1 1 calc R U . J 1
C10_17 C 0.14831(6) 0.64878(12) 0.58695(8) 0.0405(5) Uani 1 1 d D U . J 1
H10A_17 H 0.139017 0.609476 0.566607 0.061 Uiso 1 1 calc R U . J 1
H10B_17 H 0.145114 0.638263 0.616800 0.061 Uiso 1 1 calc R U . J 1
H10C_17 H 0.170497 0.651428 0.587784 0.061 Uiso 1 1 calc R U . J 1
C1_18 C 0.20189(9) 0.95699(18) 0.44538(11) 0.0342(8) Uani 0.758(5) 1 d D U P K
1
C2_18 C 0.20329(16) 0.9606(4) 0.49175(15) 0.0335(12) Uani 0.758(5) 1 d D U P K
1
C3_18 C 0.22640(17) 0.9102(4) 0.51333(17) 0.0381(12) Uani 0.758(5) 1 d D U P K
1
C4_18 C 0.23880(8) 0.8750(2) 0.48022(18) 0.0411(10) Uani 0.758(5) 1 d D U P K 1
C5_18 C 0.22418(9) 0.9042(2) 0.43826(14) 0.0408(9) Uani 0.758(5) 1 d D U P K 1
C6_18 C 0.23033(12) 0.8844(3) 0.39359(15) 0.0741(16) Uani 0.758(5) 1 d D U P K
1
H6A_18 H 0.211555 0.863796 0.374803 0.111 Uiso 0.758(5) 1 calc R U P K 1
H6B_18 H 0.246963 0.847876 0.397361 0.111 Uiso 0.758(5) 1 calc R U P K 1
H6C_18 H 0.236472 0.928718 0.379507 0.111 Uiso 0.758(5) 1 calc R U P K 1
C7_18 C 0.26549(8) 0.8217(2) 0.4903(2) 0.0732(17) Uani 0.758(5) 1 d D U P K 1
H7A_18 H 0.266473 0.793904 0.463376 0.110 Uiso 0.758(5) 1 calc R U P K 1
H7B_18 H 0.262540 0.787561 0.513615 0.110 Uiso 0.758(5) 1 calc R U P K 1
H7C_18 H 0.284786 0.849061 0.500349 0.110 Uiso 0.758(5) 1 calc R U P K 1
C8_18 C 0.23585(12) 0.8988(3) 0.56296(16) 0.0577(14) Uani 0.758(5) 1 d D U P K
1
H8A_18 H 0.238331 0.846024 0.569393 0.087 Uiso 0.758(5) 1 calc R U P K 1
H8B_18 H 0.219884 0.918901 0.577179 0.087 Uiso 0.758(5) 1 calc R U P K 1
H8C_18 H 0.255452 0.924176 0.574497 0.087 Uiso 0.758(5) 1 calc R U P K 1
C9_18 C 0.1840(2) 1.0105(5) 0.5137(2) 0.0547(16) Uani 0.758(5) 1 d D U P K 1
H9A_18 H 0.191616 1.061214 0.513590 0.082 Uiso 0.758(5) 1 calc R U P K 1
H9B_18 H 0.185331 0.994465 0.544380 0.082 Uiso 0.758(5) 1 calc R U P K 1
H9C_18 H 0.162429 1.008494 0.497374 0.082 Uiso 0.758(5) 1 calc R U P K 1
C10_18 C 0.18025(10) 1.0002(2) 0.40977(13) 0.0548(11) Uani 0.758(5) 1 d D U P K
1
H10A_18 H 0.176397 0.972363 0.381877 0.082 Uiso 0.758(5) 1 calc R U P K 1
H10B_18 H 0.189648 1.047749 0.405463 0.082 Uiso 0.758(5) 1 calc R U P K 1
H10C_18 H 0.160680 1.008434 0.418885 0.082 Uiso 0.758(5) 1 calc R U P K 1
C1_19 C 0.18786(4) 0.57240(10) 0.47213(6) 0.0247(4) Uani 1 1 d D U . L 1
C2_19 C 0.21233(5) 0.60933(11) 0.45736(7) 0.0286(4) Uani 1 1 d D U . L 1
C3_19 C 0.20129(5) 0.62914(12) 0.41199(7) 0.0331(5) Uani 1 1 d D U . L 1
C4_19 C 0.17031(5) 0.60464(11) 0.39888(7) 0.0313(5) Uani 1 1 d D U . L 1
C5_19 C 0.16191(5) 0.56950(10) 0.43570(7) 0.0271(4) Uani 1 1 d D U . L 1
C6_19 C 0.13112(5) 0.53534(13) 0.43559(9) 0.0418(6) Uani 1 1 d D U . L 1
H6A_19 H 0.114703 0.570678 0.423713 0.063 Uiso 1 1 calc R U . L 1
H6B_19 H 0.130043 0.521979 0.466004 0.063 Uiso 1 1 calc R U . L 1
H6C_19 H 0.128499 0.491041 0.416977 0.063 Uiso 1 1 calc R U . L 1
C7_19 C 0.14950(7) 0.61412(15) 0.35372(8) 0.0499(7) Uani 1 1 d D U . L 1
H7A_19 H 0.155807 0.657932 0.339350 0.075 Uiso 1 1 calc R U . L 1
H7B_19 H 0.128119 0.620032 0.356891 0.075 Uiso 1 1 calc R U . L 1
H7C_19 H 0.151022 0.570578 0.335524 0.075 Uiso 1 1 calc R U . L 1
C8_19 C 0.21956(7) 0.66635(16) 0.38251(10) 0.0572(8) Uani 1 1 d D U . L 1
H8A_19 H 0.224361 0.630610 0.361154 0.086 Uiso 1 1 calc R U . L 1
H8B_19 H 0.238808 0.685808 0.400666 0.086 Uiso 1 1 calc R U . L 1
H8C_19 H 0.207418 0.706887 0.366482 0.086 Uiso 1 1 calc R U . L 1
C9_19 C 0.24477(5) 0.61806(14) 0.48362(10) 0.0463(6) Uani 1 1 d D U . L 1
H9A_19 H 0.256809 0.574165 0.479822 0.069 Uiso 1 1 calc R U . L 1
H9B_19 H 0.244549 0.624189 0.515125 0.069 Uiso 1 1 calc R U . L 1
H9C_19 H 0.254170 0.661552 0.473095 0.069 Uiso 1 1 calc R U . L 1
C10_19 C 0.19054(6) 0.53569(12) 0.51642(7) 0.0372(5) Uani 1 1 d D U . L 1
H10A_19 H 0.169858 0.526987 0.521824 0.056 Uiso 1 1 calc R U . L 1
H10B_19 H 0.202181 0.567560 0.539815 0.056 Uiso 1 1 calc R U . L 1
H10C_19 H 0.201339 0.488544 0.516542 0.056 Uiso 1 1 calc R U . L 1
C1_20 C 0.03571(6) 0.64030(14) 0.32937(11) 0.0531(7) Uani 1 1 d D U . M 1
C2_20 C 0.01054(5) 0.68951(12) 0.31639(8) 0.0362(5) Uani 1 1 d D U . M 1
C3_20 C 0.00409(5) 0.69409(11) 0.26919(7) 0.0297(4) Uani 1 1 d D U . M 1
C4_20 C 0.02517(5) 0.64825(12) 0.25302(10) 0.0426(6) Uani 1 1 d D U . M 1
C5_20 C 0.04471(5) 0.61472(13) 0.29071(12) 0.0586(8) Uani 1 1 d D U . M 1
C6_20 C 0.06988(7) 0.56003(16) 0.28828(18) 0.1075(19) Uani 1 1 d D U . M 1
H6A_20 H 0.060926 0.517224 0.270753 0.161 Uiso 1 1 calc R U . M 1
H6B_20 H 0.079809 0.544100 0.318336 0.161 Uiso 1 1 calc R U . M 1
H6C_20 H 0.085256 0.583226 0.274158 0.161 Uiso 1 1 calc R U . M 1
C7_20 C 0.02395(7) 0.63351(17) 0.20479(11) 0.0661(9) Uani 1 1 d D U . M 1
H7A_20 H 0.004832 0.607151 0.191850 0.099 Uiso 1 1 calc R U . M 1
H7B_20 H 0.041741 0.603390 0.201875 0.099 Uiso 1 1 calc R U . M 1
H7C_20 H 0.024468 0.680348 0.189159 0.099 Uiso 1 1 calc R U . M 1
C8_20 C -0.02205(5) 0.73420(14) 0.23951(8) 0.0409(5) Uani 1 1 d D U . M 1
H8A_20 H -0.013867 0.766225 0.219195 0.061 Uiso 1 1 calc R U . M 1
H8B_20 H -0.032991 0.764149 0.257636 0.061 Uiso 1 1 calc R U . M 1
H8C_20 H -0.036372 0.698421 0.222314 0.061 Uiso 1 1 calc R U . M 1
C9_20 C -0.00660(7) 0.72694(18) 0.34717(9) 0.0577(8) Uani 1 1 d D U . M 1
H9A_20 H -0.024277 0.753873 0.329739 0.087 Uiso 1 1 calc R U . M 1
H9B_20 H 0.007230 0.761492 0.366287 0.087 Uiso 1 1 calc R U . M 1
H9C_20 H -0.013938 0.689899 0.365588 0.087 Uiso 1 1 calc R U . M 1
C10_20 C 0.04954(8) 0.6200(2) 0.37681(13) 0.0984(16) Uani 1 1 d D U . M 1
H10A_20 H 0.065280 0.581881 0.377532 0.148 Uiso 1 1 calc R U . M 1
H10B_20 H 0.033299 0.601279 0.390954 0.148 Uiso 1 1 calc R U . M 1
H10C_20 H 0.059040 0.663702 0.392854 0.148 Uiso 1 1 calc R U . M 1
C1_21 C 0.06225(6) 1.02142(12) 0.31617(8) 0.0369(5) Uani 1 1 d D U . N 1
C2_21 C 0.05373(5) 1.01735(11) 0.26920(7) 0.0319(5) Uani 1 1 d D U . N 1
C3_21 C 0.02554(5) 0.97763(11) 0.25781(7) 0.0324(5) Uani 1 1 d D U . N 1
C4_21 C 0.01657(5) 0.95777(12) 0.29744(8) 0.0348(5) Uani 1 1 d D U . N 1
C5_21 C 0.03935(6) 0.98436(12) 0.33353(7) 0.0373(5) Uani 1 1 d D U . N 1
C6_21 C 0.03866(10) 0.97665(19) 0.38187(9) 0.0784(12) Uani 1 1 d D U . N 1
H6A_21 H 0.028967 1.020355 0.391630 0.118 Uiso 1 1 calc R U . N 1
H6B_21 H 0.059810 0.971868 0.399418 0.118 Uiso 1 1 calc R U . N 1
H6C_21 H 0.026767 0.932716 0.386066 0.118 Uiso 1 1 calc R U . N 1
C7_21 C -0.01286(7) 0.91933(17) 0.30095(14) 0.0732(11) Uani 1 1 d D U . N 1
H7A_21 H -0.027855 0.955742 0.306654 0.110 Uiso 1 1 calc R U . N 1
H7B_21 H -0.008555 0.883721 0.325400 0.110 Uiso 1 1 calc R U . N 1
H7C_21 H -0.021345 0.893494 0.273077 0.110 Uiso 1 1 calc R U . N 1
C8_21 C 0.00789(7) 0.96366(16) 0.21116(9) 0.0607(9) Uani 1 1 d D U . N 1
H8A_21 H -0.002982 1.008695 0.199135 0.091 Uiso 1 1 calc R U . N 1
H8B_21 H -0.007125 0.924092 0.211284 0.091 Uiso 1 1 calc R U . N 1
H8C_21 H 0.022272 0.949108 0.192636 0.091 Uiso 1 1 calc R U . N 1
C9_21 C 0.06950(8) 1.05456(15) 0.23663(11) 0.0634(9) Uani 1 1 d D U . N 1
H9A_21 H 0.066993 1.024537 0.209676 0.095 Uiso 1 1 calc R U . N 1
H9B_21 H 0.091534 1.060212 0.249940 0.095 Uiso 1 1 calc R U . N 1
H9C_21 H 0.060261 1.103204 0.229046 0.095 Uiso 1 1 calc R U . N 1
C10_21 C 0.09028(8) 1.05937(17) 0.34323(13) 0.0782(11) Uani 1 1 d D U . N 1
H10A_21 H 0.106102 1.063704 0.325575 0.117 Uiso 1 1 calc R U . N 1
H10B_21 H 0.098448 1.030487 0.370048 0.117 Uiso 1 1 calc R U . N 1
H10C_21 H 0.084529 1.108619 0.351679 0.117 Uiso 1 1 calc R U . N 1
C1_22 C 0.11098(6) 0.75041(13) 0.19226(7) 0.0360(5) Uani 1 1 d D U . O 1
C2_22 C 0.10620(5) 0.82744(12) 0.18612(7) 0.0296(4) Uani 1 1 d D U . O 1
C3_22 C 0.13115(5) 0.86386(12) 0.21503(7) 0.0313(4) Uani 1 1 d D U . O 1
C4_22 C 0.15097(5) 0.81006(14) 0.23921(7) 0.0364(5) Uani 1 1 d D U . O 1
C5_22 C 0.13884(6) 0.73995(13) 0.22515(8) 0.0390(5) Uani 1 1 d D U . O 1
C6_22 C 0.15341(8) 0.66681(17) 0.23987(11) 0.0654(9) Uani 1 1 d D U . O 1
H6A_22 H 0.137288 0.631261 0.242606 0.098 Uiso 1 1 calc R U . O 1
H6B_22 H 0.167738 0.672488 0.268697 0.098 Uiso 1 1 calc R U . O 1
H6C_22 H 0.164696 0.648977 0.217919 0.098 Uiso 1 1 calc R U . O 1
C7_22 C 0.17984(6) 0.8276(2) 0.27367(9) 0.0581(8) Uani 1 1 d D U . O 1
H7A_22 H 0.196677 0.839373 0.258849 0.087 Uiso 1 1 calc R U . O 1
H7B_22 H 0.185612 0.784832 0.293109 0.087 Uiso 1 1 calc R U . O 1
H7C_22 H 0.175948 0.869921 0.291421 0.087 Uiso 1 1 calc R U . O 1
C8_22 C 0.13660(7) 0.94560(15) 0.21903(10) 0.0534(7) Uani 1 1 d D U . O 1
H8A_22 H 0.154537 0.958479 0.206771 0.080 Uiso 1 1 calc R U . O 1
H8B_22 H 0.140484 0.959917 0.250388 0.080 Uiso 1 1 calc R U . O 1
H8C_22 H 0.118339 0.971661 0.202534 0.080 Uiso 1 1 calc R U . O 1
C9_22 C 0.08030(6) 0.86326(16) 0.15349(8) 0.0463(6) Uani 1 1 d D U . O 1
H9A_22 H 0.084407 0.859960 0.123576 0.069 Uiso 1 1 calc R U . O 1
H9B_22 H 0.078724 0.915162 0.161481 0.069 Uiso 1 1 calc R U . O 1
H9C_22 H 0.060861 0.838021 0.154109 0.069 Uiso 1 1 calc R U . O 1
C10_22 C 0.09195(8) 0.69190(17) 0.16471(10) 0.0621(9) Uani 1 1 d D U . O 1
H10A_22 H 0.070381 0.708041 0.156464 0.093 Uiso 1 1 calc R U . O 1
H10B_22 H 0.093245 0.646148 0.181899 0.093 Uiso 1 1 calc R U . O 1
H10C_22 H 0.099796 0.683285 0.137777 0.093 Uiso 1 1 calc R U . O 1
C1_23 C 0.29975(7) 0.46817(17) 0.07732(10) 0.0264(6) Uani 0.863(5) 1 d D U P P
1
C2_23 C 0.31447(6) 0.49999(14) 0.04540(10) 0.0289(6) Uani 0.863(5) 1 d D U P P
1
C3_23 C 0.30082(7) 0.47095(17) 0.00291(10) 0.0321(7) Uani 0.863(5) 1 d D U P P
1
C4_23 C 0.27701(7) 0.42011(18) 0.00878(10) 0.0312(7) Uani 0.863(5) 1 d D U P P
1
C5_23 C 0.27637(9) 0.4195(2) 0.05464(11) 0.0278(7) Uani 0.863(5) 1 d D U P P 1
C6_23 C 0.25458(13) 0.3771(3) 0.07648(19) 0.0456(13) Uani 0.863(5) 1 d D U P P
1
H6A_23 H 0.237683 0.409437 0.080473 0.068 Uiso 0.863(5) 1 calc R U P P 1
H6B_23 H 0.265724 0.359110 0.105491 0.068 Uiso 0.863(5) 1 calc R U P P 1
H6C_23 H 0.246125 0.335213 0.057708 0.068 Uiso 0.863(5) 1 calc R U P P 1
C7_23 C 0.25536(8) 0.3796(2) -0.02775(11) 0.0494(9) Uani 0.863(5) 1 d D U P P 1
H7A_23 H 0.237621 0.411107 -0.040029 0.074 Uiso 0.863(5) 1 calc R U P P 1
H7B_23 H 0.248158 0.334470 -0.015770 0.074 Uiso 0.863(5) 1 calc R U P P 1
H7C_23 H 0.266201 0.366851 -0.051243 0.074 Uiso 0.863(5) 1 calc R U P P 1
C8_23 C 0.30689(9) 0.4946(2) -0.04090(11) 0.0542(10) Uani 0.863(5) 1 d D U P P
1
H8A_23 H 0.304168 0.452497 -0.061258 0.081 Uiso 0.863(5) 1 calc R U P P 1
H8B_23 H 0.328088 0.513089 -0.036685 0.081 Uiso 0.863(5) 1 calc R U P P 1
H8C_23 H 0.292387 0.533772 -0.053434 0.081 Uiso 0.863(5) 1 calc R U P P 1
C9_23 C 0.33992(7) 0.55692(16) 0.05525(14) 0.0489(9) Uani 0.863(5) 1 d D U P P
1
H9A_23 H 0.348626 0.563947 0.028923 0.073 Uiso 0.863(5) 1 calc R U P P 1
H9B_23 H 0.356152 0.539988 0.080074 0.073 Uiso 0.863(5) 1 calc R U P P 1
H9C_23 H 0.331473 0.603720 0.063148 0.073 Uiso 0.863(5) 1 calc R U P P 1
C10_23 C 0.30742(8) 0.48383(18) 0.12636(10) 0.0405(7) Uani 0.863(5) 1 d D U P P
1
H10A_23 H 0.329191 0.498035 0.135489 0.061 Uiso 0.863(5) 1 calc R U P P 1
H10B_23 H 0.303691 0.439564 0.142625 0.061 Uiso 0.863(5) 1 calc R U P P 1
H10C_23 H 0.294380 0.524117 0.132915 0.061 Uiso 0.863(5) 1 calc R U P P 1
C1_24 C 0.38133(5) 0.31578(12) -0.04194(7) 0.0289(4) Uani 1 1 d D U . Q 1
C2_24 C 0.36111(5) 0.25513(13) -0.05520(7) 0.0338(5) Uani 1 1 d D U . Q 1
C3_24 C 0.37581(6) 0.19088(12) -0.03443(8) 0.0377(5) Uani 1 1 d D U . Q 1
C4_24 C 0.40500(5) 0.21216(12) -0.00799(8) 0.0345(5) Uani 1 1 d D U . Q 1
C5_24 C 0.40827(5) 0.28900(12) -0.01259(7) 0.0289(4) Uani 1 1 d D U . Q 1
C6_24 C 0.43594(6) 0.33479(17) 0.00801(9) 0.0492(7) Uani 1 1 d D U . Q 1
H6A_24 H 0.449545 0.339653 -0.012988 0.074 Uiso 1 1 calc R U . Q 1
H6B_24 H 0.447176 0.310794 0.035198 0.074 Uiso 1 1 calc R U . Q 1
H6C_24 H 0.429112 0.383768 0.015239 0.074 Uiso 1 1 calc R U . Q 1
C7_24 C 0.42883(7) 0.16172(18) 0.01923(11) 0.0633(9) Uani 1 1 d D U . Q 1
H7A_24 H 0.444205 0.148477 0.002026 0.095 Uiso 1 1 calc R U . Q 1
H7B_24 H 0.418715 0.116964 0.026778 0.095 Uiso 1 1 calc R U . Q 1
H7C_24 H 0.439058 0.186949 0.046558 0.095 Uiso 1 1 calc R U . Q 1
C8_24 C 0.36399(9) 0.11339(15) -0.04271(12) 0.0683(10) Uani 1 1 d D U . Q 1
H8A_24 H 0.341398 0.113450 -0.047922 0.102 Uiso 1 1 calc R U . Q 1
H8B_24 H 0.372485 0.082767 -0.016770 0.102 Uiso 1 1 calc R U . Q 1
H8C_24 H 0.370390 0.093422 -0.068850 0.102 Uiso 1 1 calc R U . Q 1
C9_24 C 0.33011(6) 0.2576(2) -0.08732(9) 0.0586(8) Uani 1 1 d D U . Q 1
H9A_24 H 0.323815 0.309044 -0.093282 0.088 Uiso 1 1 calc R U . Q 1
H9B_24 H 0.314726 0.231981 -0.074346 0.088 Uiso 1 1 calc R U . Q 1
H9C_24 H 0.331696 0.233453 -0.115158 0.088 Uiso 1 1 calc R U . Q 1
C10_24 C 0.37600(7) 0.39452(14) -0.05673(10) 0.0501(7) Uani 1 1 d D U . Q 1
H10A_24 H 0.391145 0.408656 -0.074119 0.075 Uiso 1 1 calc R U . Q 1
H10B_24 H 0.378256 0.426558 -0.030647 0.075 Uiso 1 1 calc R U . Q 1
H10C_24 H 0.355110 0.399692 -0.075084 0.075 Uiso 1 1 calc R U . Q 1
C1_25 C 0.32025(5) 0.12615(11) 0.12482(6) 0.0264(4) Uani 1 1 d D U . R 1
C2_25 C 0.29119(5) 0.16283(11) 0.11487(6) 0.0266(4) Uani 1 1 d D U . R 1
C3_25 C 0.27808(4) 0.15167(11) 0.06885(6) 0.0258(4) Uani 1 1 d D U . R 1
C4_25 C 0.29901(5) 0.10785(11) 0.05064(6) 0.0258(4) Uani 1 1 d D U . R 1
C5_25 C 0.32509(5) 0.09174(10) 0.08535(6) 0.0255(4) Uani 1 1 d D U . R 1
C6_25 C 0.35249(5) 0.04551(12) 0.08176(8) 0.0376(5) Uani 1 1 d D U . R 1
H6A_25 H 0.351277 0.032503 0.050590 0.056 Uiso 1 1 calc R U . R 1
H6B_25 H 0.352605 0.000446 0.099310 0.056 Uiso 1 1 calc R U . R 1
H6C_25 H 0.371494 0.073384 0.093049 0.056 Uiso 1 1 calc R U . R 1
C7_25 C 0.29268(6) 0.07883(13) 0.00399(7) 0.0386(5) Uani 1 1 d D U . R 1
H7A_25 H 0.289277 0.120171 -0.016948 0.058 Uiso 1 1 calc R U . R 1
H7B_25 H 0.274223 0.047580 -0.001100 0.058 Uiso 1 1 calc R U . R 1
H7C_25 H 0.310389 0.049784 -0.000453 0.058 Uiso 1 1 calc R U . R 1
C8_25 C 0.24614(5) 0.17278(14) 0.04451(8) 0.0381(5) Uani 1 1 d D U . R 1
H8A_25 H 0.247044 0.193241 0.015407 0.057 Uiso 1 1 calc R U . R 1
H8B_25 H 0.237695 0.209791 0.061751 0.057 Uiso 1 1 calc R U . R 1
H8C_25 H 0.232849 0.129071 0.040484 0.057 Uiso 1 1 calc R U . R 1
C9_25 C 0.27658(6) 0.20264(13) 0.14774(8) 0.0392(5) Uani 1 1 d D U . R 1
H9A_25 H 0.257340 0.225917 0.132152 0.059 Uiso 1 1 calc R U . R 1
H9B_25 H 0.290777 0.240511 0.162917 0.059 Uiso 1 1 calc R U . R 1
H9C_25 H 0.272086 0.167470 0.169621 0.059 Uiso 1 1 calc R U . R 1
C10_25 C 0.34132(6) 0.12073(13) 0.16977(7) 0.0394(5) Uani 1 1 d D U . R 1
H10A_25 H 0.362838 0.122571 0.166681 0.059 Uiso 1 1 calc R U . R 1
H10B_25 H 0.337583 0.074118 0.183775 0.059 Uiso 1 1 calc R U . R 1
H10C_25 H 0.337319 0.161959 0.188269 0.059 Uiso 1 1 calc R U . R 1
C1_26 C 0.55513(17) -0.4031(5) 0.2821(2) 0.0269(13) Uani 0.607(13) 1 d D U P S
1
C2_26 C 0.56057(18) -0.4129(5) 0.2391(2) 0.0300(14) Uani 0.607(13) 1 d D U P S
1
C3_26 C 0.5366(2) -0.3767(6) 0.2082(2) 0.0309(15) Uani 0.607(13) 1 d D U P S 1
C4_26 C 0.5162(3) -0.3445(9) 0.2326(3) 0.0283(14) Uani 0.607(13) 1 d D U P S 1
C5_26 C 0.5276(2) -0.3605(6) 0.2780(2) 0.0258(13) Uani 0.607(13) 1 d D U P S 1
C6_26 C 0.51420(19) -0.3354(4) 0.3159(2) 0.0507(17) Uani 0.607(13) 1 d D U P S
1
H6A_26 H 0.496689 -0.302563 0.304852 0.076 Uiso 0.607(13) 1 calc R U P S 1
H6B_26 H 0.529971 -0.308935 0.337449 0.076 Uiso 0.607(13) 1 calc R U P S 1
H6C_26 H 0.507134 -0.378271 0.330305 0.076 Uiso 0.607(13) 1 calc R U P S 1
C7_26 C 0.48680(18) -0.3049(6) 0.2121(3) 0.0546(19) Uani 0.607(13) 1 d D U P S
1
H7A_26 H 0.490998 -0.268179 0.190878 0.082 Uiso 0.607(13) 1 calc R U P S 1
H7B_26 H 0.478666 -0.280248 0.235443 0.082 Uiso 0.607(13) 1 calc R U P S 1
H7C_26 H 0.471563 -0.340449 0.196649 0.082 Uiso 0.607(13) 1 calc R U P S 1
C8_26 C 0.5313(2) -0.3815(6) 0.1585(2) 0.058(2) Uani 0.607(13) 1 d D U P S 1
H8A_26 H 0.517020 -0.422033 0.147816 0.087 Uiso 0.607(13) 1 calc R U P S 1
H8B_26 H 0.551025 -0.390651 0.149901 0.087 Uiso 0.607(13) 1 calc R U P S 1
H8C_26 H 0.522479 -0.335110 0.145281 0.087 Uiso 0.607(13) 1 calc R U P S 1
C9_26 C 0.58628(17) -0.4588(4) 0.2282(4) 0.057(2) Uani 0.607(13) 1 d D U P S 1
H9A_26 H 0.581124 -0.511165 0.229382 0.085 Uiso 0.607(13) 1 calc R U P S 1
H9B_26 H 0.605526 -0.448612 0.249777 0.085 Uiso 0.607(13) 1 calc R U P S 1
H9C_26 H 0.588910 -0.446474 0.198274 0.085 Uiso 0.607(13) 1 calc R U P S 1
C10_26 C 0.57400(17) -0.4320(4) 0.3256(2) 0.0562(19) Uani 0.607(13) 1 d D U P S
1
H10A_26 H 0.591390 -0.460950 0.319897 0.084 Uiso 0.607(13) 1 calc R U P S 1
H10B_26 H 0.560975 -0.463258 0.339884 0.084 Uiso 0.607(13) 1 calc R U P S 1
H10C_26 H 0.581842 -0.390504 0.345118 0.084 Uiso 0.607(13) 1 calc R U P S 1
C1_27 C 0.51467(5) -0.07744(12) 0.28737(8) 0.0383(5) Uani 1 1 d D U . T 1
C2_27 C 0.52483(5) -0.03986(12) 0.25263(7) 0.0356(5) Uani 1 1 d D U . T 1
C3_27 C 0.55325(5) -0.00437(11) 0.27116(7) 0.0323(5) Uani 1 1 d D U . T 1
C4_27 C 0.56071(5) -0.02040(11) 0.31753(7) 0.0322(5) Uani 1 1 d D U . T 1
C5_27 C 0.53700(6) -0.06512(12) 0.32771(7) 0.0353(5) Uani 1 1 d D U . T 1
C6_27 C 0.53584(8) -0.09459(16) 0.37276(9) 0.0564(8) Uani 1 1 d D U . T 1
H6A_27 H 0.525528 -0.142659 0.369581 0.085 Uiso 1 1 calc R U . T 1
H6B_27 H 0.524329 -0.060281 0.387653 0.085 Uiso 1 1 calc R U . T 1
H6C_27 H 0.556899 -0.100066 0.390488 0.085 Uiso 1 1 calc R U . T 1
C7_27 C 0.58951(7) 0.00578(15) 0.34900(8) 0.0506(7) Uani 1 1 d D U . T 1
H7A_27 H 0.606929 0.003979 0.334161 0.076 Uiso 1 1 calc R U . T 1
H7B_27 H 0.593823 -0.026126 0.375256 0.076 Uiso 1 1 calc R U . T 1
H7C_27 H 0.586534 0.056537 0.358088 0.076 Uiso 1 1 calc R U . T 1
C8_27 C 0.57177(7) 0.04415(14) 0.24731(9) 0.0501(7) Uani 1 1 d D U . T 1
H8A_27 H 0.565541 0.035315 0.215265 0.075 Uiso 1 1 calc R U . T 1
H8B_27 H 0.593777 0.032901 0.257498 0.075 Uiso 1 1 calc R U . T 1
H8C_27 H 0.568089 0.095923 0.253582 0.075 Uiso 1 1 calc R U . T 1
C9_27 C 0.50772(7) -0.03596(15) 0.20506(9) 0.0560(8) Uani 1 1 d D U . T 1
H9A_27 H 0.522129 -0.023075 0.186247 0.084 Uiso 1 1 calc R U . T 1
H9B_27 H 0.491540 0.001673 0.201952 0.084 Uiso 1 1 calc R U . T 1
H9C_27 H 0.498301 -0.083915 0.195917 0.084 Uiso 1 1 calc R U . T 1
C10_27 C 0.48437(6) -0.11671(17) 0.28317(13) 0.0658(9) Uani 1 1 d D U . T 1
H10A_27 H 0.478571 -0.139734 0.253803 0.099 Uiso 1 1 calc R U . T 1
H10B_27 H 0.468424 -0.081276 0.286792 0.099 Uiso 1 1 calc R U . T 1
H10C_27 H 0.486352 -0.154733 0.306179 0.099 Uiso 1 1 calc R U . T 1
O1_29 O 0.1522(2) 0.3223(7) 0.2817(6) 0.021(2) Uani 0.2688(16) 1 d D U P G 2
C1_29 C 0.12312(18) 0.3461(4) 0.2658(2) 0.0234(15) Uani 0.2688(16) 1 d D U P G
2
C2_29 C 0.1061(2) 0.2907(5) 0.2309(3) 0.027(2) Uani 0.2688(16) 1 d D U P G 2
F1_29 F 0.09879(13) 0.2296(3) 0.2518(2) 0.0475(14) Uani 0.2688(16) 1 d D U P G
2
F2_29 F 0.07987(13) 0.3189(4) 0.2076(2) 0.0421(14) Uani 0.2688(16) 1 d D U P G
2
F3_29 F 0.1255(3) 0.2650(6) 0.2063(5) 0.041(3) Uani 0.2688(16) 1 d D U P G 2
C3_29 C 0.12214(16) 0.4231(4) 0.2425(2) 0.0313(15) Uani 0.2688(16) 1 d D U P G
2
F4_29 F 0.14403(13) 0.4673(3) 0.2656(2) 0.0549(16) Uani 0.2688(16) 1 d D U P G
2
F5_29 F 0.12735(11) 0.4174(3) 0.20209(15) 0.0376(12) Uani 0.2688(16) 1 d D U P
G 2
F6_29 F 0.09492(12) 0.4561(3) 0.2392(2) 0.0521(15) Uani 0.2688(16) 1 d D U P G
2
C4_29 C 0.1066(2) 0.3523(5) 0.3050(3) 0.0297(19) Uani 0.2688(16) 1 d D U P G 2
F7_29 F 0.1163(2) 0.4101(5) 0.3299(3) 0.056(3) Uani 0.2688(16) 1 d D U P G 2
F8_29 F 0.0759(2) 0.3580(9) 0.2909(4) 0.033(3) Uani 0.2688(16) 1 d D U P G 2
F9_29 F 0.11292(11) 0.2942(3) 0.33141(16) 0.0432(14) Uani 0.2688(16) 1 d D U P
G 2
O1_30 O 0.2022(4) 0.2252(8) 0.2809(8) 0.027(2) Uani 0.173(2) 1 d D U P G 2
C1_30 C 0.2007(2) 0.1508(6) 0.2760(3) 0.0334(14) Uani 0.173(2) 1 d D U P G 2
C2_30 C 0.1977(3) 0.1324(7) 0.2263(4) 0.0380(19) Uani 0.173(2) 1 d D U P G 2
F1_30 F 0.2254(2) 0.1381(5) 0.2153(3) 0.045(2) Uani 0.173(2) 1 d D U P G 2
F2_30 F 0.1885(3) 0.0628(5) 0.2169(4) 0.053(2) Uani 0.173(2) 1 d D U P G 2
F3_30 F 0.1777(2) 0.1780(5) 0.1999(3) 0.0424(19) Uani 0.173(2) 1 d D U P G 2
C3_30 C 0.1717(3) 0.1218(7) 0.2918(4) 0.0359(18) Uani 0.173(2) 1 d D U P G 2
F4_30 F 0.1681(3) 0.1545(6) 0.3287(3) 0.042(2) Uani 0.173(2) 1 d D U P G 2
F5_30 F 0.1459(2) 0.1336(5) 0.2607(4) 0.041(2) Uani 0.173(2) 1 d D U P G 2
F6_30 F 0.1735(3) 0.0494(5) 0.2997(4) 0.038(2) Uani 0.173(2) 1 d D U P G 2
C4_30 C 0.2297(3) 0.1145(7) 0.3051(4) 0.0420(17) Uani 0.173(2) 1 d D U P G 2
F7_30 F 0.2283(3) 0.1123(7) 0.3472(3) 0.051(2) Uani 0.173(2) 1 d D U P G 2
F8_30 F 0.2317(5) 0.0438(9) 0.2931(9) 0.046(3) Uani 0.173(2) 1 d D U P G 2
F9_30 F 0.2555(3) 0.1471(7) 0.3014(5) 0.047(3) Uani 0.173(2) 1 d D U P G 2
O1_31 O 0.1902(3) 0.3573(7) 0.2243(4) 0.024(2) Uani 0.2379(17) 1 d D U P G 2
C1_31 C 0.20556(19) 0.3782(5) 0.1931(3) 0.0275(13) Uani 0.2379(17) 1 d D U P G
2
C2_31 C 0.1988(2) 0.4617(5) 0.1837(3) 0.0470(15) Uani 0.2379(17) 1 d D U P G 2
F1_31 F 0.17059(15) 0.4696(5) 0.1566(3) 0.076(2) Uani 0.2379(17) 1 d D U P G 2
F2_31 F 0.21890(18) 0.4915(4) 0.1628(3) 0.077(2) Uani 0.2379(17) 1 d D U P G 2
F3_31 F 0.1998(2) 0.4977(4) 0.2222(3) 0.0744(19) Uani 0.2379(17) 1 d D U P G 2
C3_31 C 0.24098(19) 0.3681(5) 0.2103(3) 0.0294(15) Uani 0.2379(17) 1 d D U P G
2
F4_31 F 0.24702(13) 0.3044(4) 0.2305(2) 0.0543(17) Uani 0.2379(17) 1 d D U P G
2
F5_31 F 0.25206(17) 0.4162(5) 0.2404(2) 0.0464(17) Uani 0.2379(17) 1 d D U P G
2
F6_31 F 0.25647(15) 0.3716(4) 0.1772(2) 0.0408(16) Uani 0.2379(17) 1 d D U P G
2
C4_31 C 0.1944(2) 0.3315(6) 0.1496(3) 0.0499(16) Uani 0.2379(17) 1 d D U P G 2
F7_31 F 0.20795(19) 0.2667(4) 0.1545(3) 0.085(2) Uani 0.2379(17) 1 d D U P G 2
F8_31 F 0.2005(2) 0.3694(7) 0.1152(2) 0.081(2) Uani 0.2379(17) 1 d D U P G 2
F9_31 F 0.1648(2) 0.3180(7) 0.1431(5) 0.068(3) Uani 0.2379(17) 1 d D U P G 2
O1_32 O 0.4447(5) -0.1972(6) 0.5112(7) 0.021(2) Uani 0.462(4) 1 d D U P A 2
C1_32 C 0.44265(19) -0.1229(6) 0.5104(3) 0.0293(17) Uani 0.462(4) 1 d D U P A 2
C2_32 C 0.44442(13) -0.0919(3) 0.46405(17) 0.0411(12) Uani 0.462(4) 1 d D U P A
2
F1_32 F 0.47272(15) -0.0968(5) 0.45706(19) 0.0539(15) Uani 0.462(4) 1 d D U P A
2
F2_32 F 0.43660(16) -0.0207(3) 0.4601(3) 0.0645(18) Uani 0.462(4) 1 d D U P A 2
F3_32 F 0.4259(4) -0.1286(9) 0.4322(5) 0.049(3) Uani 0.462(4) 1 d D U P A 2
C3_32 C 0.41246(11) -0.0966(2) 0.52270(16) 0.0323(11) Uani 0.462(4) 1 d D U P A
2
F4_32 F 0.4061(4) -0.1362(11) 0.5558(6) 0.036(2) Uani 0.462(4) 1 d D U P A 2
F5_32 F 0.38859(18) -0.1030(6) 0.48828(19) 0.0411(14) Uani 0.462(4) 1 d D U P A
2
F6_32 F 0.4139(3) -0.0258(4) 0.5356(2) 0.0441(16) Uani 0.462(4) 1 d D U P A 2
C4_32 C 0.47082(12) -0.0953(3) 0.54551(19) 0.0429(13) Uani 0.462(4) 1 d D U P A
2
F7_32 F 0.46603(11) -0.1039(3) 0.58651(15) 0.0506(11) Uani 0.462(4) 1 d D U P A
2
F8_32 F 0.4767(4) -0.0237(5) 0.5410(3) 0.061(2) Uani 0.462(4) 1 d D U P A 2
F9_32 F 0.4957(4) -0.1342(12) 0.5425(6) 0.059(4) Uani 0.462(4) 1 d D U P A 2
O1_33 O 0.4494(6) -0.3447(15) 0.5249(6) 0.024(3) Uani 0.393(4) 1 d D U P A 2
C1_33 C 0.4625(2) -0.3679(5) 0.5664(4) 0.0286(19) Uani 0.393(4) 1 d D U P A 2
C2_33 C 0.47548(16) -0.4458(3) 0.5641(2) 0.0456(15) Uani 0.393(4) 1 d D U P A 2
F1_33 F 0.50140(19) -0.4443(4) 0.5492(3) 0.077(2) Uani 0.393(4) 1 d D U P A 2
F2_33 F 0.4808(3) -0.4807(6) 0.6039(3) 0.048(2) Uani 0.393(4) 1 d D U P A 2
F3_33 F 0.4545(3) -0.4871(8) 0.5374(4) 0.078(4) Uani 0.393(4) 1 d D U P A 2
C3_33 C 0.43873(16) -0.3672(4) 0.5964(3) 0.0424(17) Uani 0.393(4) 1 d D U P A 2
F4_33 F 0.4231(2) -0.3043(5) 0.5906(5) 0.057(3) Uani 0.393(4) 1 d D U P A 2
F5_33 F 0.41961(9) -0.4247(4) 0.58788(15) 0.0605(15) Uani 0.393(4) 1 d D U P A
2
F6_33 F 0.4520(5) -0.3729(13) 0.6391(4) 0.056(4) Uani 0.393(4) 1 d D U P A 2
C4_33 C 0.48921(15) -0.3143(4) 0.5865(2) 0.0484(16) Uani 0.393(4) 1 d D U P A 2
F7_33 F 0.47871(15) -0.2527(3) 0.59946(16) 0.0660(16) Uani 0.393(4) 1 d D U P A
2
F8_33 F 0.5087(4) -0.3457(8) 0.6209(4) 0.060(3) Uani 0.393(4) 1 d D U P A 2
F9_33 F 0.5040(3) -0.2903(5) 0.5583(3) 0.0446(18) Uani 0.393(4) 1 d D U P A 2
O1_34 O 0.1126(3) 0.2865(8) 0.4973(5) 0.024(2) Uani 0.111(4) 1 d D U P H 2
C1_34 C 0.1378(3) 0.2559(8) 0.4859(5) 0.0256(16) Uani 0.111(4) 1 d D U P H 2
C2_34 C 0.1559(4) 0.3180(9) 0.4680(6) 0.032(2) Uani 0.111(4) 1 d D U P H 2
F1_34 F 0.1396(7) 0.3495(17) 0.4317(7) 0.041(4) Uani 0.111(4) 1 d D U P H 2
F2_34 F 0.1832(3) 0.2954(10) 0.4627(6) 0.044(3) Uani 0.111(4) 1 d D U P H 2
F3_34 F 0.1605(4) 0.3746(7) 0.4958(5) 0.049(3) Uani 0.111(4) 1 d D U P H 2
C3_34 C 0.1587(5) 0.2227(11) 0.5284(6) 0.032(2) Uani 0.111(4) 1 d D U P H 2
F4_34 F 0.1424(7) 0.1818(15) 0.5507(8) 0.042(4) Uani 0.111(4) 1 d D U P H 2
F5_34 F 0.1724(4) 0.2750(10) 0.5557(5) 0.043(3) Uani 0.111(4) 1 d D U P H 2
F6_34 F 0.1804(6) 0.1795(15) 0.5185(11) 0.044(4) Uani 0.111(4) 1 d D U P H 2
C4_34 C 0.1287(4) 0.1959(8) 0.4504(5) 0.030(2) Uani 0.111(4) 1 d D U P H 2
F7_34 F 0.1193(4) 0.1340(7) 0.4674(6) 0.049(3) Uani 0.111(4) 1 d D U P H 2
F8_34 F 0.1515(4) 0.1762(9) 0.4309(5) 0.046(3) Uani 0.111(4) 1 d D U P H 2
F9_34 F 0.1046(3) 0.2174(7) 0.4191(5) 0.043(3) Uani 0.111(4) 1 d D U P H 2
O1_35 O 0.0727(5) 0.3507(6) 0.5396(3) 0.029(3) Uani 0.143(7) 1 d D U P H 2
C1_35 C 0.0824(4) 0.3901(8) 0.5777(5) 0.027(3) Uani 0.143(7) 1 d D U P H 2
C2_35 C 0.1099(4) 0.4399(9) 0.5728(6) 0.041(3) Uani 0.143(7) 1 d D U P H 2
F1_35 F 0.1358(4) 0.4004(9) 0.5780(7) 0.060(4) Uani 0.143(7) 1 d D U P H 2
F2_35 F 0.1157(5) 0.4926(11) 0.6036(7) 0.052(4) Uani 0.143(7) 1 d D U P H 2
F3_35 F 0.1038(4) 0.4698(9) 0.5322(6) 0.060(4) Uani 0.143(7) 1 d D U P H 2
C3_35 C 0.0551(4) 0.4391(10) 0.5842(7) 0.037(3) Uani 0.143(7) 1 d D U P H 2
F4_35 F 0.0287(3) 0.4012(9) 0.5756(6) 0.047(3) Uani 0.143(7) 1 d D U P H 2
F5_35 F 0.0538(7) 0.4960(12) 0.5564(10) 0.039(4) Uani 0.143(7) 1 d D U P H 2
F6_35 F 0.0583(7) 0.4663(15) 0.6248(8) 0.059(6) Uani 0.143(7) 1 d D U P H 2
C4_35 C 0.0928(5) 0.3398(11) 0.6183(6) 0.030(3) Uani 0.143(7) 1 d D U P H 2
F7_35 F 0.0686(6) 0.3113(14) 0.6317(9) 0.046(5) Uani 0.143(7) 1 d D U P H 2
F8_35 F 0.1090(9) 0.376(2) 0.6535(8) 0.040(6) Uani 0.143(7) 1 d D U P H 2
F9_35 F 0.1103(5) 0.2843(12) 0.6103(8) 0.039(4) Uani 0.143(7) 1 d D U P H 2
O1_36 O 0.2177(5) 0.3356(9) 0.3186(5) 0.024(3) Uani 0.0947(19) 1 d D U P G 2
C1_36 C 0.2284(4) 0.3817(8) 0.3529(5) 0.0306(16) Uani 0.0947(19) 1 d D U P G 2
C2_36 C 0.2247(3) 0.3431(8) 0.3966(5) 0.0395(19) Uani 0.0947(19) 1 d D U P G 2
F1_36 F 0.2482(4) 0.2958(9) 0.4092(6) 0.055(3) Uani 0.0947(19) 1 d D U P G 2
F2_36 F 0.2235(3) 0.3931(8) 0.4282(4) 0.048(3) Uani 0.0947(19) 1 d D U P G 2
F3_36 F 0.1970(3) 0.3102(10) 0.3896(5) 0.046(3) Uani 0.0947(19) 1 d D U P G 2
C3_36 C 0.2107(4) 0.4566(8) 0.3482(5) 0.039(2) Uani 0.0947(19) 1 d D U P G 2
F4_36 F 0.2058(4) 0.4813(7) 0.3064(4) 0.043(3) Uani 0.0947(19) 1 d D U P G 2
F5_36 F 0.1842(3) 0.4420(10) 0.3600(6) 0.046(4) Uani 0.0947(19) 1 d D U P G 2
F6_36 F 0.2271(3) 0.5084(8) 0.3736(5) 0.052(3) Uani 0.0947(19) 1 d D U P G 2
C4_36 C 0.2629(4) 0.3993(11) 0.3556(7) 0.036(2) Uani 0.0947(19) 1 d D U P G 2
F7_36 F 0.2650(6) 0.4508(10) 0.3253(6) 0.039(3) Uani 0.0947(19) 1 d D U P G 2
F8_36 F 0.2762(6) 0.4262(14) 0.3955(7) 0.040(4) Uani 0.0947(19) 1 d D U P G 2
F9_36 F 0.2776(5) 0.3385(10) 0.3480(7) 0.045(3) Uani 0.0947(19) 1 d D U P G 2
C1_37 C 0.2448(2) 0.8659(5) 0.5053(3) 0.030(2) Uani 0.242(5) 1 d D U P K 2
C2_37 C 0.2391(2) 0.8817(5) 0.4591(3) 0.030(2) Uani 0.242(5) 1 d D U P K 2
C3_37 C 0.2169(3) 0.9383(6) 0.4498(3) 0.040(3) Uani 0.242(5) 1 d D U P K 2
C4_37 C 0.2095(5) 0.9594(12) 0.4911(5) 0.043(4) Uani 0.242(5) 1 d D U P K 2
C5_37 C 0.2253(5) 0.9113(11) 0.5247(4) 0.030(3) Uani 0.242(5) 1 d D U P K 2
C6_37 C 0.2264(4) 0.9145(13) 0.5743(5) 0.075(6) Uani 0.242(5) 1 d D U P K 2
H6A_37 H 0.230811 0.865343 0.587210 0.113 Uiso 0.242(5) 1 calc R U P K 2
H6B_37 H 0.206393 0.931535 0.579139 0.113 Uiso 0.242(5) 1 calc R U P K 2
H6C_37 H 0.242607 0.948815 0.588452 0.113 Uiso 0.242(5) 1 calc R U P K 2
C7_37 C 0.1859(6) 1.0156(14) 0.4979(8) 0.068(7) Uani 0.242(5) 1 d D U P K 2
H7A_37 H 0.186180 1.057464 0.477920 0.102 Uiso 0.242(5) 1 calc R U P K 2
H7B_37 H 0.190940 1.032839 0.528778 0.102 Uiso 0.242(5) 1 calc R U P K 2
H7C_37 H 0.165370 0.993093 0.491554 0.102 Uiso 0.242(5) 1 calc R U P K 2
C8_37 C 0.2036(4) 0.9743(8) 0.4059(4) 0.077(5) Uani 0.242(5) 1 d D U P K 2
H8A_37 H 0.201065 0.937379 0.382237 0.116 Uiso 0.242(5) 1 calc R U P K 2
H8B_37 H 0.217700 1.013051 0.400236 0.116 Uiso 0.242(5) 1 calc R U P K 2
H8C_37 H 0.183530 0.996086 0.406669 0.116 Uiso 0.242(5) 1 calc R U P K 2
C9_37 C 0.2557(3) 0.8433(8) 0.4277(5) 0.076(5) Uani 0.242(5) 1 d D U P K 2
H9A_37 H 0.242147 0.841422 0.398035 0.115 Uiso 0.242(5) 1 calc R U P K 2
H9B_37 H 0.261030 0.793106 0.438282 0.115 Uiso 0.242(5) 1 calc R U P K 2
H9C_37 H 0.274522 0.870504 0.426365 0.115 Uiso 0.242(5) 1 calc R U P K 2
C10_37 C 0.2679(2) 0.8113(6) 0.5311(5) 0.051(3) Uani 0.242(5) 1 d D U P K 2
H10A_37 H 0.273891 0.775936 0.510504 0.077 Uiso 0.242(5) 1 calc R U P K 2
H10B_37 H 0.258409 0.784929 0.552510 0.077 Uiso 0.242(5) 1 calc R U P K 2
H10C_37 H 0.286202 0.837843 0.546999 0.077 Uiso 0.242(5) 1 calc R U P K 2
O1_39 O 0.2913(6) -0.2544(11) 0.2481(10) 0.030(3) Uani 0.127(3) 1 d D U P D 2
C1_39 C 0.2878(3) -0.3254(9) 0.2603(5) 0.0336(16) Uani 0.127(3) 1 d D U P D 2
C2_39 C 0.2798(3) -0.3748(8) 0.2185(5) 0.0395(19) Uani 0.127(3) 1 d D U P D 2
F1_39 F 0.2506(3) -0.3662(7) 0.1974(5) 0.049(3) Uani 0.127(3) 1 d D U P D 2
F2_39 F 0.2824(7) -0.4466(10) 0.2290(12) 0.044(4) Uani 0.127(3) 1 d D U P D 2
F3_39 F 0.2981(6) -0.362(2) 0.1906(9) 0.037(3) Uani 0.127(3) 1 d D U P D 2
C3_39 C 0.3185(3) -0.3510(8) 0.2910(5) 0.0416(19) Uani 0.127(3) 1 d D U P D 2
F4_39 F 0.3331(6) -0.2986(14) 0.3165(9) 0.064(5) Uani 0.127(3) 1 d D U P D 2
F5_39 F 0.3387(3) -0.3718(9) 0.2667(5) 0.055(3) Uani 0.127(3) 1 d D U P D 2
F6_39 F 0.3158(4) -0.4101(10) 0.3153(6) 0.051(3) Uani 0.127(3) 1 d D U P D 2
C4_39 C 0.2628(3) -0.3295(8) 0.2881(5) 0.0451(18) Uani 0.127(3) 1 d D U P D 2
F7_39 F 0.2747(6) -0.3061(18) 0.3297(7) 0.050(3) Uani 0.127(3) 1 d D U P D 2
F8_39 F 0.2532(3) -0.3986(7) 0.2913(5) 0.048(3) Uani 0.127(3) 1 d D U P D 2
F9_39 F 0.2394(5) -0.2862(13) 0.2763(7) 0.051(3) Uani 0.127(3) 1 d D U P D 2
C1_41 C 0.60727(10) -0.1276(3) 0.16404(18) 0.0297(10) Uani 0.596(4) 1 d D U P U
1
C2_41 C 0.63459(12) -0.1093(3) 0.19593(17) 0.0432(12) Uani 0.596(4) 1 d D U P U
1
C3_41 C 0.65075(10) -0.1752(4) 0.21024(18) 0.0508(14) Uani 0.596(4) 1 d D U P U
1
C4_41 C 0.63329(16) -0.2341(3) 0.1860(2) 0.0486(15) Uani 0.596(4) 1 d D U P U 1
C5_41 C 0.60638(17) -0.2051(3) 0.1582(2) 0.0373(14) Uani 0.596(4) 1 d D U P U 1
C6_41 C 0.58087(15) -0.2428(3) 0.12527(18) 0.0604(16) Uani 0.596(4) 1 d D U P U
1
H6A_41 H 0.580638 -0.224465 0.095301 0.091 Uiso 0.596(4) 1 calc R U P U 1
H6B_41 H 0.560969 -0.232192 0.132880 0.091 Uiso 0.596(4) 1 calc R U P U 1
H6C_41 H 0.584427 -0.296106 0.126268 0.091 Uiso 0.596(4) 1 calc R U P U 1
C7_41 C 0.6422(2) -0.3136(3) 0.1904(3) 0.096(3) Uani 0.596(4) 1 d D U P U 1
H7A_41 H 0.661118 -0.321141 0.179402 0.143 Uiso 0.596(4) 1 calc R U P U 1
H7B_41 H 0.625522 -0.343564 0.172880 0.143 Uiso 0.596(4) 1 calc R U P U 1
H7C_41 H 0.645768 -0.328262 0.221647 0.143 Uiso 0.596(4) 1 calc R U P U 1
C8_41 C 0.68066(11) -0.1814(6) 0.2441(2) 0.099(3) Uani 0.596(4) 1 d D U P U 1
H8A_41 H 0.697563 -0.162217 0.231495 0.148 Uiso 0.596(4) 1 calc R U P U 1
H8B_41 H 0.684621 -0.233230 0.252299 0.148 Uiso 0.596(4) 1 calc R U P U 1
H8C_41 H 0.679270 -0.152807 0.270554 0.148 Uiso 0.596(4) 1 calc R U P U 1
C9_41 C 0.64616(17) -0.0334(4) 0.2121(2) 0.090(2) Uani 0.596(4) 1 d D U P U 1
H9A_41 H 0.665409 -0.022884 0.202511 0.135 Uiso 0.596(4) 1 calc R U P U 1
H9B_41 H 0.649950 -0.031793 0.244545 0.135 Uiso 0.596(4) 1 calc R U P U 1
H9C_41 H 0.630601 0.003586 0.199523 0.135 Uiso 0.596(4) 1 calc R U P U 1
C10_41 C 0.58524(12) -0.0715(3) 0.13934(16) 0.0478(12) Uani 0.596(4) 1 d D U P
U 1
H10A_41 H 0.586667 -0.070918 0.108067 0.072 Uiso 0.596(4) 1 calc R U P U 1
H10B_41 H 0.590520 -0.022678 0.152368 0.072 Uiso 0.596(4) 1 calc R U P U 1
H10C_41 H 0.564126 -0.084231 0.141427 0.072 Uiso 0.596(4) 1 calc R U P U 1
C1_38 C 0.62504(19) -0.2451(5) 0.1725(3) 0.0339(17) Uani 0.404(4) 1 d D U P U 2
C2_38 C 0.6059(2) -0.1849(6) 0.1540(3) 0.044(2) Uani 0.404(4) 1 d D U P U 2
C3_38 C 0.6190(2) -0.1184(5) 0.1720(3) 0.052(2) Uani 0.404(4) 1 d D U P U 2
C4_38 C 0.64704(19) -0.1363(4) 0.2023(3) 0.0406(16) Uani 0.404(4) 1 d D U P U 2
C5_38 C 0.65068(15) -0.2136(4) 0.2019(2) 0.0254(13) Uani 0.404(4) 1 d D U P U 2
C6_38 C 0.67767(15) -0.2534(5) 0.2290(2) 0.059(2) Uani 0.404(4) 1 d D U P U 2
H6A_38 H 0.672419 -0.305435 0.231391 0.089 Uiso 0.404(4) 1 calc R U P U 2
H6B_38 H 0.683057 -0.231534 0.258756 0.089 Uiso 0.404(4) 1 calc R U P U 2
H6C_38 H 0.695302 -0.249212 0.214720 0.089 Uiso 0.404(4) 1 calc R U P U 2
C7_38 C 0.6696(2) -0.0824(6) 0.2297(4) 0.092(3) Uani 0.404(4) 1 d D U P U 2
H7A_38 H 0.682898 -0.061368 0.211188 0.139 Uiso 0.404(4) 1 calc R U P U 2
H7B_38 H 0.682427 -0.108226 0.254998 0.139 Uiso 0.404(4) 1 calc R U P U 2
H7C_38 H 0.658176 -0.042745 0.240482 0.139 Uiso 0.404(4) 1 calc R U P U 2
C8_38 C 0.6080(3) -0.0419(6) 0.1595(4) 0.117(4) Uani 0.404(4) 1 d D U P U 2
H8A_38 H 0.616568 -0.024963 0.134527 0.176 Uiso 0.404(4) 1 calc R U P U 2
H8B_38 H 0.614800 -0.008941 0.184946 0.176 Uiso 0.404(4) 1 calc R U P U 2
H8C_38 H 0.585393 -0.041596 0.150926 0.176 Uiso 0.404(4) 1 calc R U P U 2
C9_38 C 0.5773(2) -0.1945(8) 0.1187(3) 0.098(3) Uani 0.404(4) 1 d D U P U 2
H9A_38 H 0.566436 -0.147255 0.113107 0.148 Uiso 0.404(4) 1 calc R U P U 2
H9B_38 H 0.563800 -0.230832 0.128426 0.148 Uiso 0.404(4) 1 calc R U P U 2
H9C_38 H 0.582820 -0.211730 0.091292 0.148 Uiso 0.404(4) 1 calc R U P U 2
C10_38 C 0.6216(2) -0.3268(4) 0.1647(3) 0.063(2) Uani 0.404(4) 1 d D U P U 2
H10A_38 H 0.601128 -0.337169 0.146124 0.095 Uiso 0.404(4) 1 calc R U P U 2
H10B_38 H 0.623766 -0.352214 0.193217 0.095 Uiso 0.404(4) 1 calc R U P U 2
H10C_38 H 0.637543 -0.344112 0.149586 0.095 Uiso 0.404(4) 1 calc R U P U 2
O1_28 O 0.1949(6) 0.2242(9) 0.2618(7) 0.027(2) Uani 0.1004(18) 1 d D U P G 3
C1_28 C 0.2002(3) 0.1537(8) 0.2761(4) 0.0345(15) Uani 0.1004(18) 1 d D U P G 3
C2_28 C 0.2300(3) 0.1499(8) 0.3134(5) 0.0395(19) Uani 0.1004(18) 1 d D U P G 3
F1_28 F 0.2239(3) 0.1739(7) 0.3512(4) 0.045(3) Uani 0.1004(18) 1 d D U P G 3
F2_28 F 0.2399(4) 0.0811(7) 0.3201(6) 0.052(3) Uani 0.1004(18) 1 d D U P G 3
F3_28 F 0.2516(4) 0.1940(9) 0.3025(7) 0.050(3) Uani 0.1004(18) 1 d D U P G 3
C3_28 C 0.2046(4) 0.1051(8) 0.2366(5) 0.0385(19) Uani 0.1004(18) 1 d D U P G 3
F4_28 F 0.1826(4) 0.1184(9) 0.2006(5) 0.049(3) Uani 0.1004(18) 1 d D U P G 3
F5_28 F 0.2328(3) 0.1168(9) 0.2287(6) 0.043(3) Uani 0.1004(18) 1 d D U P G 3
F6_28 F 0.2032(4) 0.0334(6) 0.2464(6) 0.051(3) Uani 0.1004(18) 1 d D U P G 3
C4_28 C 0.1720(4) 0.1252(9) 0.2935(6) 0.038(2) Uani 0.1004(18) 1 d D U P G 3
F7_28 F 0.1487(5) 0.1090(10) 0.2592(7) 0.049(4) Uani 0.1004(18) 1 d D U P G 3
F8_28 F 0.1781(5) 0.0646(9) 0.3177(6) 0.050(3) Uani 0.1004(18) 1 d D U P G 3
F9_28 F 0.1624(5) 0.1735(10) 0.3199(6) 0.039(4) Uani 0.1004(18) 1 d D U P G 3
C1_40 C 0.5490(3) -0.3929(7) 0.2880(3) 0.030(2) Uani 0.393(13) 1 d D U P S 2
C2_40 C 0.5608(3) -0.4179(7) 0.2515(4) 0.031(2) Uani 0.393(13) 1 d D U P S 2
C3_40 C 0.5411(3) -0.3895(8) 0.2124(4) 0.030(2) Uani 0.393(13) 1 d D U P S 2
C4_40 C 0.5180(5) -0.3458(15) 0.2254(4) 0.032(2) Uani 0.393(13) 1 d D U P S 2
C5_40 C 0.5226(4) -0.3482(10) 0.2725(4) 0.032(2) Uani 0.393(13) 1 d D U P S 2
C6_40 C 0.5035(3) -0.3137(8) 0.3014(4) 0.060(3) Uani 0.393(13) 1 d D U P S 2
H6A_40 H 0.485607 -0.289058 0.282820 0.090 Uiso 0.393(13) 1 calc R U P S 2
H6B_40 H 0.515968 -0.277434 0.321051 0.090 Uiso 0.393(13) 1 calc R U P S 2
H6C_40 H 0.496370 -0.351828 0.319336 0.090 Uiso 0.393(13) 1 calc R U P S 2
C7_40 C 0.4906(3) -0.3100(9) 0.1949(4) 0.057(3) Uani 0.393(13) 1 d D U P S 2
H7A_40 H 0.496380 -0.295056 0.167234 0.086 Uiso 0.393(13) 1 calc R U P S 2
H7B_40 H 0.484207 -0.266527 0.209480 0.086 Uiso 0.393(13) 1 calc R U P S 2
H7C_40 H 0.473457 -0.345176 0.188159 0.086 Uiso 0.393(13) 1 calc R U P S 2
C8_40 C 0.5419(3) -0.4072(8) 0.1647(4) 0.058(3) Uani 0.393(13) 1 d D U P S 2
H8A_40 H 0.525711 -0.443205 0.152943 0.087 Uiso 0.393(13) 1 calc R U P S 2
H8B_40 H 0.562088 -0.427708 0.163401 0.087 Uiso 0.393(13) 1 calc R U P S 2
H8C_40 H 0.538293 -0.362043 0.146865 0.087 Uiso 0.393(13) 1 calc R U P S 2
C9_40 C 0.5882(2) -0.4676(6) 0.2517(5) 0.055(3) Uani 0.393(13) 1 d D U P S 2
H9A_40 H 0.580862 -0.517609 0.243156 0.082 Uiso 0.393(13) 1 calc R U P S 2
H9B_40 H 0.601425 -0.468624 0.281620 0.082 Uiso 0.393(13) 1 calc R U P S 2
H9C_40 H 0.599967 -0.448960 0.230622 0.082 Uiso 0.393(13) 1 calc R U P S 2
C10_40 C 0.5630(3) -0.4092(7) 0.3365(3) 0.052(3) Uani 0.393(13) 1 d D U P S 2
H10A_40 H 0.574311 -0.455947 0.338738 0.078 Uiso 0.393(13) 1 calc R U P S 2
H10B_40 H 0.546579 -0.412632 0.353067 0.078 Uiso 0.393(13) 1 calc R U P S 2
H10C_40 H 0.577276 -0.369445 0.348858 0.078 Uiso 0.393(13) 1 calc R U P S 2
C1_42 C 0.2764(5) 0.4174(11) 0.0510(6) 0.035(4) Uani 0.137(5) 1 d D U P P 2
C2_42 C 0.2721(4) 0.4001(9) 0.0052(5) 0.035(3) Uani 0.137(5) 1 d D U P P 2
C3_42 C 0.2929(4) 0.4442(9) -0.0125(5) 0.039(3) Uani 0.137(5) 1 d D U P P 2
C4_42 C 0.3099(4) 0.4877(10) 0.0225(6) 0.040(3) Uani 0.137(5) 1 d D U P P 2
C5_42 C 0.2993(5) 0.4733(11) 0.0618(6) 0.039(3) Uani 0.137(5) 1 d D U P P 2
C6_42 C 0.3101(6) 0.5054(14) 0.1071(7) 0.063(5) Uani 0.137(5) 1 d D U P P 2
H6A_42 H 0.325627 0.543478 0.106214 0.094 Uiso 0.137(5) 1 calc R U P P 2
H6B_42 H 0.319245 0.466469 0.127873 0.094 Uiso 0.137(5) 1 calc R U P P 2
H6C_42 H 0.292555 0.527317 0.117045 0.094 Uiso 0.137(5) 1 calc R U P P 2
C7_42 C 0.3346(4) 0.5433(11) 0.0192(11) 0.073(5) Uani 0.137(5) 1 d D U P P 2
H7A_42 H 0.338886 0.541505 -0.010609 0.110 Uiso 0.137(5) 1 calc R U P P 2
H7B_42 H 0.353434 0.531694 0.041268 0.110 Uiso 0.137(5) 1 calc R U P P 2
H7C_42 H 0.327434 0.592756 0.024877 0.110 Uiso 0.137(5) 1 calc R U P P 2
C8_42 C 0.2938(5) 0.4462(14) -0.0612(6) 0.066(5) Uani 0.137(5) 1 d D U P P 2
H8A_42 H 0.291292 0.396213 -0.073438 0.099 Uiso 0.137(5) 1 calc R U P P 2
H8B_42 H 0.313766 0.466146 -0.064544 0.099 Uiso 0.137(5) 1 calc R U P P 2
H8C_42 H 0.277138 0.477669 -0.077242 0.099 Uiso 0.137(5) 1 calc R U P P 2
C9_42 C 0.2493(5) 0.3459(12) -0.0205(7) 0.056(5) Uani 0.137(5) 1 d D U P P 2
H9A_42 H 0.232599 0.372778 -0.040317 0.084 Uiso 0.137(5) 1 calc R U P P 2
H9B_42 H 0.240575 0.315909 0.000211 0.084 Uiso 0.137(5) 1 calc R U P P 2
H9C_42 H 0.259734 0.313877 -0.038189 0.084 Uiso 0.137(5) 1 calc R U P P 2
C10_42 C 0.2583(8) 0.3833(18) 0.0818(10) 0.045(6) Uani 0.137(5) 1 d D U P P 2
H10A_42 H 0.236399 0.381226 0.067107 0.068 Uiso 0.137(5) 1 calc R U P P 2
H10B_42 H 0.260775 0.413161 0.108869 0.068 Uiso 0.137(5) 1 calc R U P P 2
H10C_42 H 0.265928 0.333314 0.089665 0.068 Uiso 0.137(5) 1 calc R U P P 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
Ga1 Al2 2.5306(8) . ?
Ga1 Al3 2.5364(9) . ?
Ga1 Al1 2.5392(7) . ?
Ga2 Al4 2.5219(9) . ?
Ga2 Al6 2.5266(7) . ?
Ga2 Al5 2.5350(9) . ?
Ga3 Al7 2.5299(8) . ?
Ga3 Al9 2.5341(7) . ?
Ga3 Al8 2.5341(7) . ?
Ga4 Al11 2.5206(7) . ?
Ga4 Al10 2.5263(9) . ?
Ga4 Al12 2.5483(8) . ?
Al1 C3_21 2.204(2) . ?
Al1 C2_21 2.216(2) . ?
Al1 C4_21 2.219(2) . ?
Al1 C5_21 2.222(2) . ?
Al1 C1_21 2.227(2) . ?
Al6 C2_19 2.202(2) . ?
Al6 C1_19 2.205(2) . ?
Al6 C3_19 2.212(2) . ?
Al6 C4_19 2.217(2) . ?
Al6 C5_19 2.219(2) . ?
Al7 C2_24 2.200(2) . ?
Al7 C1_24 2.215(2) . ?
Al7 C3_24 2.216(2) . ?
Al7 C5_24 2.226(2) . ?
Al7 C4_24 2.229(2) . ?
Al8 C5_42 2.12(2) . ?
Al8 C4_42 2.155(18) . ?
Al8 C1_42 2.17(2) . ?
Al8 C4_23 2.197(3) . ?
Al8 C5_23 2.216(4) . ?
Al8 C3_23 2.226(3) . ?
Al8 C1_23 2.239(3) . ?
Al8 C2_23 2.250(3) . ?
Al8 C3_42 2.309(14) . ?
Al8 C2_42 2.313(18) . ?
Al9 C4_25 2.201(2) . ?
Al9 C5_25 2.210(2) . ?
Al9 C3_25 2.213(2) . ?
Al9 C1_25 2.2145(19) . ?
Al9 C2_25 2.229(2) . ?
Al10 C4_41 2.133(6) . ?
Al10 C3_41 2.149(5) . ?
Al10 C5_41 2.161(8) . ?
Al10 C2_41 2.189(4) . ?
Al10 C1_41 2.193(5) . ?
Al10 C3_38 2.229(8) . ?
Al10 C2_38 2.248(10) . ?
Al10 C4_38 2.271(7) . ?
Al10 C1_38 2.322(9) . ?
Al10 C5_38 2.334(6) . ?
Al11 C2_27 2.193(2) . ?
Al11 C1_27 2.206(2) . ?
Al11 C3_27 2.213(2) . ?
Al11 C4_27 2.230(2) . ?
Al11 C5_27 2.234(2) . ?
Al12 C4_40 2.19(3) . ?
Al12 C5_40 2.199(19) . ?
Al12 C5_26 2.207(11) . ?
Al12 C4_26 2.216(16) . ?
Al12 C1_26 2.220(9) . ?
Al12 C3_26 2.220(10) . ?
Al12 C2_26 2.223(9) . ?
Al12 C1_40 2.228(13) . ?
Al12 C3_40 2.258(15) . ?
Al12 C2_40 2.267(13) . ?
Al13 O1_31 1.653(11) . ?
Al13 O1_28 1.675(17) . ?
Al13 O1_30 1.691(15) . ?
Al13 O1_10 1.693(5) . ?
Al13 O1_36 1.693(16) . ?
Al13 O1_9 1.7317(19) . ?
Al13 O1_12 1.733(4) . ?
Al13 O1_11 1.747(3) . ?
Al13 O1_29 1.833(13) . ?
Al14 O1_35 1.670(11) . ?
Al14 O1_34 1.693(12) . ?
Al14 O1_15 1.7195(15) . ?
Al14 O1_14 1.7219(16) . ?
Al14 O1_16 1.726(2) . ?
Al14 O1_13 1.7276(14) . ?
Al15 O1_39 1.65(2) . ?
Al15 O1_8 1.7221(14) . ?
Al15 O1_7 1.7231(14) . ?
Al15 O1_5 1.7268(14) . ?
Al15 O1_6 1.735(3) . ?
Al16 O1_4 1.683(13) . ?
Al16 O1_33 1.696(19) . ?
Al16 O1_2 1.7173(14) . ?
Al16 O1_3 1.7223(14) . ?
Al16 O1_1 1.745(13) . ?
Al16 O1_32 1.775(14) . ?
Al2 C4_20 2.209(2) . ?
Al2 C5_20 2.211(2) . ?
Al2 C3_20 2.219(2) . ?
Al2 C1_20 2.225(2) . ?
Al2 C2_20 2.237(2) . ?
Al3 C2_22 2.202(2) . ?
Al3 C1_22 2.212(2) . ?
Al3 C3_22 2.216(2) . ?
Al3 C4_22 2.231(2) . ?
Al3 C5_22 2.232(2) . ?
Al4 C4_18 2.162(4) . ?
Al4 C3_18 2.174(9) . ?
Al4 C3_37 2.196(9) . ?
Al4 C2_18 2.204(7) . ?
Al4 C5_18 2.216(3) . ?
Al4 C1_18 2.232(3) . ?
Al4 C4_37 2.25(3) . ?
Al4 C5_37 2.34(2) . ?
Al4 C2_37 2.344(9) . ?
Al4 C1_37 2.447(9) . ?
Al5 C1_17 2.204(2) . ?
Al5 C5_17 2.216(2) . ?
Al5 C2_17 2.220(2) . ?
Al5 C4_17 2.222(2) . ?
Al5 C3_17 2.232(2) . ?
O1_1 C1_1 1.353(8) . ?
C1_1 C2_1 1.538(7) . ?
C1_1 C3_1 1.543(7) . ?
C1_1 C4_1 1.549(6) . ?
C2_1 F2_1 1.324(8) . ?
C2_1 F3_1 1.328(7) . ?
C2_1 F1_1 1.338(6) . ?
C3_1 F6_1 1.326(7) . ?
C3_1 F4_1 1.329(8) . ?
C3_1 F5_1 1.332(5) . ?
C4_1 F9_1 1.258(7) . ?
C4_1 F7_1 1.333(7) . ?
C4_1 F8_1 1.338(7) . ?
O1_2 C1_2 1.348(2) . ?
C1_2 C3_2 1.548(3) . ?
C1_2 C2_2 1.548(4) . ?
C1_2 C4_2 1.556(3) . ?
C2_2 F3_2 1.322(3) . ?
C2_2 F1_2 1.340(3) . ?
C2_2 F2_2 1.349(3) . ?
C3_2 F4_2 1.323(3) . ?
C3_2 F5_2 1.334(3) . ?
C3_2 F6_2 1.345(2) . ?
C4_2 F9_2 1.335(3) . ?
C4_2 F8_2 1.342(3) . ?
C4_2 F7_2 1.343(4) . ?
O1_3 C1_3 1.349(2) . ?
C1_3 C3_3 1.551(3) . ?
C1_3 C2_3 1.552(3) . ?
C1_3 C4_3 1.557(3) . ?
C2_3 F3_3 1.313(3) . ?
C2_3 F1_3 1.330(3) . ?
C2_3 F2_3 1.340(2) . ?
C3_3 F4_3 1.313(3) . ?
C3_3 F6_3 1.332(3) . ?
C3_3 F5_3 1.340(3) . ?
C4_3 F9_3 1.327(3) . ?
C4_3 F7_3 1.333(3) . ?
C4_3 F8_3 1.335(3) . ?
O1_4 C1_4 1.355(9) . ?
C1_4 C4_4 1.549(8) . ?
C1_4 C3_4 1.558(8) . ?
C1_4 C2_4 1.560(8) . ?
C2_4 F3_4 1.325(9) . ?
C2_4 F1_4 1.329(8) . ?
C2_4 F2_4 1.341(6) . ?
C3_4 F4_4 1.324(10) . ?
C3_4 F5_4 1.326(7) . ?
C3_4 F6_4 1.354(8) . ?
C4_4 F9_4 1.328(10) . ?
C4_4 F7_4 1.338(5) . ?
C4_4 F8_4 1.339(7) . ?
O1_5 C1_5 1.351(2) . ?
C1_5 C2_5 1.550(3) . ?
C1_5 C4_5 1.553(3) . ?
C1_5 C3_5 1.556(3) . ?
C2_5 F1_5 1.329(3) . ?
C2_5 F3_5 1.333(3) . ?
C2_5 F2_5 1.336(2) . ?
C3_5 F4_5 1.314(3) . ?
C3_5 F5_5 1.334(3) . ?
C3_5 F6_5 1.338(2) . ?
C4_5 F7_5 1.326(3) . ?
C4_5 F9_5 1.330(2) . ?
C4_5 F8_5 1.339(2) . ?
O1_6 C1_6 1.353(3) . ?
C1_6 C4_6 1.551(4) . ?
C1_6 C3_6 1.553(4) . ?
C1_6 C2_6 1.557(4) . ?
C2_6 F3_6 1.311(4) . ?
C2_6 F2_6 1.328(3) . ?
C2_6 F1_6 1.332(3) . ?
C3_6 F4_6 1.315(4) . ?
C3_6 F6_6 1.334(3) . ?
C3_6 F5_6 1.343(5) . ?
C4_6 F9_6 1.324(5) . ?
C4_6 F8_6 1.330(4) . ?
C4_6 F7_6 1.338(3) . ?
O1_7 C1_7 1.347(2) . ?
C1_7 C2_7 1.551(3) . ?
C1_7 C3_7 1.552(3) . ?
C1_7 C4_7 1.561(3) . ?
C2_7 F3_7 1.320(2) . ?
C2_7 F1_7 1.334(3) . ?
C2_7 F2_7 1.349(2) . ?
C3_7 F4_7 1.322(3) . ?
C3_7 F5_7 1.338(3) . ?
C3_7 F6_7 1.342(3) . ?
C4_7 F9_7 1.323(3) . ?
C4_7 F7_7 1.334(3) . ?
C4_7 F8_7 1.336(2) . ?
O1_8 C1_8 1.347(2) . ?
C1_8 C4_8 1.549(3) . ?
C1_8 C2_8 1.551(3) . ?
C1_8 C3_8 1.561(3) . ?
C2_8 F3_8 1.325(3) . ?
C2_8 F1_8 1.334(3) . ?
C2_8 F2_8 1.339(3) . ?
C3_8 F4_8 1.328(3) . ?
C3_8 F6_8 1.330(3) . ?
C3_8 F5_8 1.339(3) . ?
C4_8 F7_8 1.330(3) . ?
C4_8 F9_8 1.333(2) . ?
C4_8 F8_8 1.338(3) . ?
O1_9 C1_9 1.344(3) . ?
C1_9 C2_9 1.547(3) . ?
C1_9 C3_9 1.553(3) . ?
C1_9 C4_9 1.553(3) . ?
C2_9 F1_9 1.330(3) . ?
C2_9 F3_9 1.336(3) . ?
C2_9 F2_9 1.336(3) . ?
C3_9 F5_9 1.324(3) . ?
C3_9 F4_9 1.330(3) . ?
C3_9 F6_9 1.349(3) . ?
C4_9 F9_9 1.315(3) . ?
C4_9 F7_9 1.326(3) . ?
C4_9 F8_9 1.348(3) . ?
O1_10 C1_10 1.356(5) . ?
C1_10 C2_10 1.536(5) . ?
C1_10 C3_10 1.550(5) . ?
C1_10 C4_10 1.554(4) . ?
C2_10 F1_10 1.311(5) . ?
C2_10 F3_10 1.336(4) . ?
C2_10 F2_10 1.345(5) . ?
C3_10 F4_10 1.305(6) . ?
C3_10 F5_10 1.316(5) . ?
C3_10 F6_10 1.348(4) . ?
C4_10 F9_10 1.315(4) . ?
C4_10 F7_10 1.326(4) . ?
C4_10 F8_10 1.344(3) . ?
O1_11 C1_11 1.349(4) . ?
C1_11 C3_11 1.548(4) . ?
C1_11 C4_11 1.552(4) . ?
C1_11 C2_11 1.563(4) . ?
C2_11 F2_11 1.318(3) . ?
C2_11 F3_11 1.325(3) . ?
C2_11 F1_11 1.342(3) . ?
C3_11 F5_11 1.321(3) . ?
C3_11 F4_11 1.335(3) . ?
C3_11 F6_11 1.341(3) . ?
C4_11 F9_11 1.310(4) . ?
C4_11 F8_11 1.342(3) . ?
C4_11 F7_11 1.347(3) . ?
O1_12 C1_12 1.354(5) . ?
C1_12 C2_12 1.549(5) . ?
C1_12 C3_12 1.552(4) . ?
C1_12 C4_12 1.560(4) . ?
C2_12 F3_12 1.317(5) . ?
C2_12 F2_12 1.333(4) . ?
C2_12 F1_12 1.339(5) . ?
C3_12 F4_12 1.330(4) . ?
C3_12 F6_12 1.334(5) . ?
C3_12 F5_12 1.335(4) . ?
C4_12 F9_12 1.321(3) . ?
C4_12 F7_12 1.333(5) . ?
C4_12 F8_12 1.333(3) . ?
O1_13 C1_13 1.348(2) . ?
C1_13 C4_13 1.550(3) . ?
C1_13 C3_13 1.551(3) . ?
C1_13 C2_13 1.551(3) . ?
C2_13 F2_13 1.328(3) . ?
C2_13 F3_13 1.332(3) . ?
C2_13 F1_13 1.341(3) . ?
C3_13 F4_13 1.321(3) . ?
C3_13 F5_13 1.333(3) . ?
C3_13 F6_13 1.340(3) . ?
C4_13 F9_13 1.317(3) . ?
C4_13 F7_13 1.339(3) . ?
C4_13 F8_13 1.342(2) . ?
O1_14 C1_14 1.350(3) . ?
C1_14 C4_14 1.552(3) . ?
C1_14 C3_14 1.556(3) . ?
C1_14 C2_14 1.561(3) . ?
C2_14 F3_14 1.325(3) . ?
C2_14 F1_14 1.332(3) . ?
C2_14 F2_14 1.338(3) . ?
C3_14 F4_14 1.322(3) . ?
C3_14 F5_14 1.335(3) . ?
C3_14 F6_14 1.337(3) . ?
C4_14 F9_14 1.321(3) . ?
C4_14 F8_14 1.333(3) . ?
C4_14 F7_14 1.338(3) . ?
O1_15 C1_15 1.351(2) . ?
C1_15 C4_15 1.536(3) . ?
C1_15 C3_15 1.541(3) . ?
C1_15 C2_15 1.559(3) . ?
C2_15 F3_15 1.307(3) . ?
C2_15 F2_15 1.346(3) . ?
C2_15 F1_15 1.351(3) . ?
C3_15 F4_15 1.335(3) . ?
C3_15 F6_15 1.341(3) . ?
C3_15 F5_15 1.344(4) . ?
C4_15 F9_15 1.325(3) . ?
C4_15 F8_15 1.343(3) . ?
C4_15 F7_15 1.361(4) . ?
O1_16 C1_16 1.345(3) . ?
C1_16 C2_16 1.548(4) . ?
C1_16 C4_16 1.552(4) . ?
C1_16 C3_16 1.560(4) . ?
C2_16 F3_16 1.323(4) . ?
C2_16 F1_16 1.329(4) . ?
C2_16 F2_16 1.341(4) . ?
C3_16 F5_16 1.314(4) . ?
C3_16 F4_16 1.336(4) . ?
C3_16 F6_16 1.346(3) . ?
C4_16 F9_16 1.325(4) . ?
C4_16 F7_16 1.328(4) . ?
C4_16 F8_16 1.345(3) . ?
C1_17 C5_17 1.421(3) . ?
C1_17 C2_17 1.428(3) . ?
C1_17 C10_17 1.503(3) . ?
C2_17 C3_17 1.422(3) . ?
C2_17 C9_17 1.501(3) . ?
C3_17 C4_17 1.411(3) . ?
C3_17 C8_17 1.510(3) . ?
C4_17 C5_17 1.428(3) . ?
C4_17 C7_17 1.507(3) . ?
C5_17 C6_17 1.501(3) . ?
C6_17 H6A_17 0.9800 . ?
C6_17 H6B_17 0.9800 . ?
C6_17 H6C_17 0.9800 . ?
C7_17 H7A_17 0.9800 . ?
C7_17 H7B_17 0.9800 . ?
C7_17 H7C_17 0.9800 . ?
C8_17 H8A_17 0.9800 . ?
C8_17 H8B_17 0.9800 . ?
C8_17 H8C_17 0.9800 . ?
C9_17 H9A_17 0.9800 . ?
C9_17 H9B_17 0.9800 . ?
C9_17 H9C_17 0.9800 . ?
C10_17 H10A_17 0.9800 . ?
C10_17 H10B_17 0.9800 . ?
C10_17 H10C_17 0.9800 . ?
C1_18 C2_18 1.420(5) . ?
C1_18 C5_18 1.428(5) . ?
C1_18 C10_18 1.512(5) . ?
C2_18 C3_18 1.426(5) . ?
C2_18 C9_18 1.504(6) . ?
C3_18 C4_18 1.413(6) . ?
C3_18 C8_18 1.511(5) . ?
C4_18 C5_18 1.418(6) . ?
C4_18 C7_18 1.508(5) . ?
C5_18 C6_18 1.504(5) . ?
C6_18 H6A_18 0.9800 . ?
C6_18 H6B_18 0.9800 . ?
C6_18 H6C_18 0.9800 . ?
C7_18 H7A_18 0.9800 . ?
C7_18 H7B_18 0.9800 . ?
C7_18 H7C_18 0.9800 . ?
C8_18 H8A_18 0.9800 . ?
C8_18 H8B_18 0.9800 . ?
C8_18 H8C_18 0.9800 . ?
C9_18 H9A_18 0.9800 . ?
C9_18 H9B_18 0.9800 . ?
C9_18 H9C_18 0.9800 . ?
C10_18 H10A_18 0.9800 . ?
C10_18 H10B_18 0.9800 . ?
C10_18 H10C_18 0.9800 . ?
C1_19 C5_19 1.425(3) . ?
C1_19 C2_19 1.431(3) . ?
C1_19 C10_19 1.501(3) . ?
C2_19 C3_19 1.425(3) . ?
C2_19 C9_19 1.499(3) . ?
C3_19 C4_19 1.417(3) . ?
C3_19 C8_19 1.502(3) . ?
C4_19 C5_19 1.420(3) . ?
C4_19 C7_19 1.505(3) . ?
C5_19 C6_19 1.499(3) . ?
C6_19 H6A_19 0.9800 . ?
C6_19 H6B_19 0.9800 . ?
C6_19 H6C_19 0.9800 . ?
C7_19 H7A_19 0.9800 . ?
C7_19 H7B_19 0.9800 . ?
C7_19 H7C_19 0.9800 . ?
C8_19 H8A_19 0.9800 . ?
C8_19 H8B_19 0.9800 . ?
C8_19 H8C_19 0.9800 . ?
C9_19 H9A_19 0.9800 . ?
C9_19 H9B_19 0.9800 . ?
C9_19 H9C_19 0.9800 . ?
C10_19 H10A_19 0.9800 . ?
C10_19 H10B_19 0.9800 . ?
C10_19 H10C_19 0.9800 . ?
C1_20 C5_20 1.415(4) . ?
C1_20 C2_20 1.418(3) . ?
C1_20 C10_20 1.505(4) . ?
C2_20 C3_20 1.424(3) . ?
C2_20 C9_20 1.501(4) . ?
C3_20 C4_20 1.420(3) . ?
C3_20 C8_20 1.501(3) . ?
C4_20 C5_20 1.427(4) . ?
C4_20 C7_20 1.501(4) . ?
C5_20 C6_20 1.508(4) . ?
C6_20 H6A_20 0.9800 . ?
C6_20 H6B_20 0.9800 . ?
C6_20 H6C_20 0.9800 . ?
C7_20 H7A_20 0.9800 . ?
C7_20 H7B_20 0.9800 . ?
C7_20 H7C_20 0.9800 . ?
C8_20 H8A_20 0.9800 . ?
C8_20 H8B_20 0.9800 . ?
C8_20 H8C_20 0.9800 . ?
C9_20 H9A_20 0.9800 . ?
C9_20 H9B_20 0.9800 . ?
C9_20 H9C_20 0.9800 . ?
C10_20 H10A_20 0.9800 . ?
C10_20 H10B_20 0.9800 . ?
C10_20 H10C_20 0.9800 . ?
C1_21 C5_21 1.416(3) . ?
C1_21 C2_21 1.418(3) . ?
C1_21 C10_21 1.506(3) . ?
C2_21 C3_21 1.420(3) . ?
C2_21 C9_21 1.503(3) . ?
C3_21 C4_21 1.411(3) . ?
C3_21 C8_21 1.503(3) . ?
C4_21 C5_21 1.416(3) . ?
C4_21 C7_21 1.504(3) . ?
C5_21 C6_21 1.504(3) . ?
C6_21 H6A_21 0.9800 . ?
C6_21 H6B_21 0.9800 . ?
C6_21 H6C_21 0.9800 . ?
C7_21 H7A_21 0.9800 . ?
C7_21 H7B_21 0.9800 . ?
C7_21 H7C_21 0.9800 . ?
C8_21 H8A_21 0.9800 . ?
C8_21 H8B_21 0.9800 . ?
C8_21 H8C_21 0.9800 . ?
C9_21 H9A_21 0.9800 . ?
C9_21 H9B_21 0.9800 . ?
C9_21 H9C_21 0.9800 . ?
C10_21 H10A_21 0.9800 . ?
C10_21 H10B_21 0.9800 . ?
C10_21 H10C_21 0.9800 . ?
C1_22 C2_22 1.420(3) . ?
C1_22 C5_22 1.432(3) . ?
C1_22 C10_22 1.500(3) . ?
C2_22 C3_22 1.425(3) . ?
C2_22 C9_22 1.502(3) . ?
C3_22 C4_22 1.414(3) . ?
C3_22 C8_22 1.504(3) . ?
C4_22 C5_22 1.413(3) . ?
C4_22 C7_22 1.510(3) . ?
C5_22 C6_22 1.503(3) . ?
C6_22 H6A_22 0.9800 . ?
C6_22 H6B_22 0.9800 . ?
C6_22 H6C_22 0.9800 . ?
C7_22 H7A_22 0.9800 . ?
C7_22 H7B_22 0.9800 . ?
C7_22 H7C_22 0.9800 . ?
C8_22 H8A_22 0.9800 . ?
C8_22 H8B_22 0.9800 . ?
C8_22 H8C_22 0.9800 . ?
C9_22 H9A_22 0.9800 . ?
C9_22 H9B_22 0.9800 . ?
C9_22 H9C_22 0.9800 . ?
C10_22 H10A_22 0.9800 . ?
C10_22 H10B_22 0.9800 . ?
C10_22 H10C_22 0.9800 . ?
C1_23 C2_23 1.417(3) . ?
C1_23 C5_23 1.425(4) . ?
C1_23 C10_23 1.504(4) . ?
C2_23 C3_23 1.421(4) . ?
C2_23 C9_23 1.512(4) . ?
C3_23 C4_23 1.443(4) . ?
C3_23 C8_23 1.497(4) . ?
C4_23 C5_23 1.421(4) . ?
C4_23 C7_23 1.504(4) . ?
C5_23 C6_23 1.504(4) . ?
C6_23 H6A_23 0.9800 . ?
C6_23 H6B_23 0.9800 . ?
C6_23 H6C_23 0.9800 . ?
C7_23 H7A_23 0.9800 . ?
C7_23 H7B_23 0.9800 . ?
C7_23 H7C_23 0.9800 . ?
C8_23 H8A_23 0.9800 . ?
C8_23 H8B_23 0.9800 . ?
C8_23 H8C_23 0.9800 . ?
C9_23 H9A_23 0.9800 . ?
C9_23 H9B_23 0.9800 . ?
C9_23 H9C_23 0.9800 . ?
C10_23 H10A_23 0.9800 . ?
C10_23 H10B_23 0.9800 . ?
C10_23 H10C_23 0.9800 . ?
C1_24 C5_24 1.420(3) . ?
C1_24 C2_24 1.423(3) . ?
C1_24 C10_24 1.503(3) . ?
C2_24 C3_24 1.419(3) . ?
C2_24 C9_24 1.511(3) . ?
C3_24 C4_24 1.426(3) . ?
C3_24 C8_24 1.503(3) . ?
C4_24 C5_24 1.412(3) . ?
C4_24 C7_24 1.509(3) . ?
C5_24 C6_24 1.504(3) . ?
C6_24 H6A_24 0.9800 . ?
C6_24 H6B_24 0.9800 . ?
C6_24 H6C_24 0.9800 . ?
C7_24 H7A_24 0.9800 . ?
C7_24 H7B_24 0.9800 . ?
C7_24 H7C_24 0.9800 . ?
C8_24 H8A_24 0.9800 . ?
C8_24 H8B_24 0.9800 . ?
C8_24 H8C_24 0.9800 . ?
C9_24 H9A_24 0.9800 . ?
C9_24 H9B_24 0.9800 . ?
C9_24 H9C_24 0.9800 . ?
C10_24 H10A_24 0.9800 . ?
C10_24 H10B_24 0.9800 . ?
C10_24 H10C_24 0.9800 . ?
C1_25 C2_25 1.424(3) . ?
C1_25 C5_25 1.425(3) . ?
C1_25 C10_25 1.498(3) . ?
C2_25 C3_25 1.427(3) . ?
C2_25 C9_25 1.501(3) . ?
C3_25 C4_25 1.426(3) . ?
C3_25 C8_25 1.503(3) . ?
C4_25 C5_25 1.426(3) . ?
C4_25 C7_25 1.500(3) . ?
C5_25 C6_25 1.500(3) . ?
C6_25 H6A_25 0.9800 . ?
C6_25 H6B_25 0.9800 . ?
C6_25 H6C_25 0.9800 . ?
C7_25 H7A_25 0.9800 . ?
C7_25 H7B_25 0.9800 . ?
C7_25 H7C_25 0.9800 . ?
C8_25 H8A_25 0.9800 . ?
C8_25 H8B_25 0.9800 . ?
C8_25 H8C_25 0.9800 . ?
C9_25 H9A_25 0.9800 . ?
C9_25 H9B_25 0.9800 . ?
C9_25 H9C_25 0.9800 . ?
C10_25 H10A_25 0.9800 . ?
C10_25 H10B_25 0.9800 . ?
C10_25 H10C_25 0.9800 . ?
C1_26 C2_26 1.409(6) . ?
C1_26 C5_26 1.426(6) . ?
C1_26 C10_26 1.513(7) . ?
C2_26 C3_26 1.425(7) . ?
C2_26 C9_26 1.508(7) . ?
C3_26 C4_26 1.423(7) . ?
C3_26 C8_26 1.503(7) . ?
C4_26 C5_26 1.413(7) . ?
C4_26 C7_26 1.503(7) . ?
C5_26 C6_26 1.493(6) . ?
C6_26 H6A_26 0.9800 . ?
C6_26 H6B_26 0.9800 . ?
C6_26 H6C_26 0.9800 . ?
C7_26 H7A_26 0.9800 . ?
C7_26 H7B_26 0.9800 . ?
C7_26 H7C_26 0.9800 . ?
C8_26 H8A_26 0.9800 . ?
C8_26 H8B_26 0.9800 . ?
C8_26 H8C_26 0.9800 . ?
C9_26 H9A_26 0.9800 . ?
C9_26 H9B_26 0.9800 . ?
C9_26 H9C_26 0.9800 . ?
C10_26 H10A_26 0.9800 . ?
C10_26 H10B_26 0.9800 . ?
C10_26 H10C_26 0.9800 . ?
C1_27 C2_27 1.423(3) . ?
C1_27 C5_27 1.430(3) . ?
C1_27 C10_27 1.502(3) . ?
C2_27 C3_27 1.421(3) . ?
C2_27 C9_27 1.501(3) . ?
C3_27 C4_27 1.426(3) . ?
C3_27 C8_27 1.501(3) . ?
C4_27 C5_27 1.416(3) . ?
C4_27 C7_27 1.504(3) . ?
C5_27 C6_27 1.500(3) . ?
C6_27 H6A_27 0.9800 . ?
C6_27 H6B_27 0.9800 . ?
C6_27 H6C_27 0.9800 . ?
C7_27 H7A_27 0.9800 . ?
C7_27 H7B_27 0.9800 . ?
C7_27 H7C_27 0.9800 . ?
C8_27 H8A_27 0.9800 . ?
C8_27 H8B_27 0.9800 . ?
C8_27 H8C_27 0.9800 . ?
C9_27 H9A_27 0.9800 . ?
C9_27 H9B_27 0.9800 . ?
C9_27 H9C_27 0.9800 . ?
C10_27 H10A_27 0.9800 . ?
C10_27 H10B_27 0.9800 . ?
C10_27 H10C_27 0.9800 . ?
O1_29 C1_29 1.349(11) . ?
C1_29 C2_29 1.545(10) . ?
C1_29 C4_29 1.547(9) . ?
C1_29 C3_29 1.566(9) . ?
C2_29 F2_29 1.332(10) . ?
C2_29 F3_29 1.350(10) . ?
C2_29 F1_29 1.357(9) . ?
C3_29 F5_29 1.321(8) . ?
C3_29 F6_29 1.332(8) . ?
C3_29 F4_29 1.339(8) . ?
C4_29 F7_29 1.314(10) . ?
C4_29 F9_29 1.324(9) . ?
C4_29 F8_29 1.343(10) . ?
O1_30 C1_30 1.358(12) . ?
C1_30 C4_30 1.548(11) . ?
C1_30 C2_30 1.548(11) . ?
C1_30 C3_30 1.560(11) . ?
C2_30 F2_30 1.340(12) . ?
C2_30 F1_30 1.348(12) . ?
C2_30 F3_30 1.351(12) . ?
C3_30 F4_30 1.321(11) . ?
C3_30 F6_30 1.335(11) . ?
C3_30 F5_30 1.341(11) . ?
C4_30 F7_30 1.312(11) . ?
C4_30 F9_30 1.319(11) . ?
C4_30 F8_30 1.344(12) . ?
O1_31 C1_31 1.345(11) . ?
C1_31 C3_31 1.556(10) . ?
C1_31 C2_31 1.560(10) . ?
C1_31 C4_31 1.575(10) . ?
C2_31 F2_31 1.326(9) . ?
C2_31 F3_31 1.347(10) . ?
C2_31 F1_31 1.353(9) . ?
C3_31 F5_31 1.292(10) . ?
C3_31 F4_31 1.313(9) . ?
C3_31 F6_31 1.350(8) . ?
C4_31 F9_31 1.306(10) . ?
C4_31 F7_31 1.315(11) . ?
C4_31 F8_31 1.340(10) . ?
O1_32 C1_32 1.352(10) . ?
C1_32 C3_32 1.544(9) . ?
C1_32 C4_32 1.549(9) . ?
C1_32 C2_32 1.553(9) . ?
C2_32 F3_32 1.317(10) . ?
C2_32 F1_32 1.321(8) . ?
C2_32 F2_32 1.337(7) . ?
C3_32 F4_32 1.327(11) . ?
C3_32 F5_32 1.332(7) . ?
C3_32 F6_32 1.343(8) . ?
C4_32 F9_32 1.332(11) . ?
C4_32 F7_32 1.336(7) . ?
C4_32 F8_32 1.338(9) . ?
O1_33 C1_33 1.355(11) . ?
C1_33 C2_33 1.535(10) . ?
C1_33 C3_33 1.545(10) . ?
C1_33 C4_33 1.555(10) . ?
C2_33 F1_33 1.327(9) . ?
C2_33 F3_33 1.331(11) . ?
C2_33 F2_33 1.357(9) . ?
C3_33 F6_33 1.325(11) . ?
C3_33 F4_33 1.328(10) . ?
C3_33 F5_33 1.334(9) . ?
C4_33 F9_33 1.274(10) . ?
C4_33 F7_33 1.306(8) . ?
C4_33 F8_33 1.342(10) . ?
O1_34 C1_34 1.363(13) . ?
C1_34 C4_34 1.536(12) . ?
C1_34 C2_34 1.551(12) . ?
C1_34 C3_34 1.553(12) . ?
C2_34 F2_34 1.321(13) . ?
C2_34 F1_34 1.323(13) . ?
C2_34 F3_34 1.326(13) . ?
C3_34 F6_34 1.326(13) . ?
C3_34 F5_34 1.327(13) . ?
C3_34 F4_34 1.328(13) . ?
C4_34 F9_34 1.333(12) . ?
C4_34 F8_34 1.334(12) . ?
C4_34 F7_34 1.341(12) . ?
O1_35 C1_35 1.365(12) . ?
C1_35 C4_35 1.538(12) . ?
C1_35 C3_35 1.548(12) . ?
C1_35 C2_35 1.552(12) . ?
C2_35 F1_35 1.333(12) . ?
C2_35 F2_35 1.333(12) . ?
C2_35 F3_35 1.337(12) . ?
C3_35 F6_35 1.325(12) . ?
C3_35 F4_35 1.334(13) . ?
C3_35 F5_35 1.336(13) . ?
C4_35 F9_35 1.329(13) . ?
C4_35 F7_35 1.333(13) . ?
C4_35 F8_35 1.337(13) . ?
O1_36 C1_36 1.353(13) . ?
C1_36 C4_36 1.547(12) . ?
C1_36 C2_36 1.557(12) . ?
C1_36 C3_36 1.561(12) . ?
C2_36 F2_36 1.340(12) . ?
C2_36 F1_36 1.341(12) . ?
C2_36 F3_36 1.342(12) . ?
C3_36 F5_36 1.331(13) . ?
C3_36 F6_36 1.335(12) . ?
C3_36 F4_36 1.337(13) . ?
C4_36 F9_36 1.329(13) . ?
C4_36 F8_36 1.336(13) . ?
C4_36 F7_36 1.337(13) . ?
C1_37 C5_37 1.417(11) . ?
C1_37 C2_37 1.419(10) . ?
C1_37 C10_37 1.521(10) . ?
C2_37 C3_37 1.411(10) . ?
C2_37 C9_37 1.506(10) . ?
C3_37 C4_37 1.431(12) . ?
C3_37 C8_37 1.503(10) . ?
C4_37 C5_37 1.418(12) . ?
C4_37 C7_37 1.510(12) . ?
C5_37 C6_37 1.522(11) . ?
C6_37 H6A_37 0.9800 . ?
C6_37 H6B_37 0.9800 . ?
C6_37 H6C_37 0.9800 . ?
C7_37 H7A_37 0.9800 . ?
C7_37 H7B_37 0.9800 . ?
C7_37 H7C_37 0.9800 . ?
C8_37 H8A_37 0.9800 . ?
C8_37 H8B_37 0.9800 . ?
C8_37 H8C_37 0.9800 . ?
C9_37 H9A_37 0.9800 . ?
C9_37 H9B_37 0.9800 . ?
C9_37 H9C_37 0.9800 . ?
C10_37 H10A_37 0.9800 . ?
C10_37 H10B_37 0.9800 . ?
C10_37 H10C_37 0.9800 . ?
O1_39 C1_39 1.359(13) . ?
C1_39 C4_39 1.544(12) . ?
C1_39 C2_39 1.547(12) . ?
C1_39 C3_39 1.551(12) . ?
C2_39 F1_39 1.325(12) . ?
C2_39 F3_39 1.328(13) . ?
C2_39 F2_39 1.342(13) . ?
C3_39 F4_39 1.311(13) . ?
C3_39 F6_39 1.328(12) . ?
C3_39 F5_39 1.339(12) . ?
C4_39 F9_39 1.290(12) . ?
C4_39 F8_39 1.335(12) . ?
C4_39 F7_39 1.344(13) . ?
C1_41 C5_41 1.419(6) . ?
C1_41 C2_41 1.425(6) . ?
C1_41 C10_41 1.500(6) . ?
C2_41 C3_41 1.414(7) . ?
C2_41 C9_41 1.516(7) . ?
C3_41 C4_41 1.432(8) . ?
C3_41 C8_41 1.505(6) . ?
C4_41 C5_41 1.413(8) . ?
C4_41 C7_41 1.495(7) . ?
C5_41 C6_41 1.510(7) . ?
C6_41 H6A_41 0.9800 . ?
C6_41 H6B_41 0.9800 . ?
C6_41 H6C_41 0.9800 . ?
C7_41 H7A_41 0.9800 . ?
C7_41 H7B_41 0.9800 . ?
C7_41 H7C_41 0.9800 . ?
C8_41 H8A_41 0.9800 . ?
C8_41 H8B_41 0.9800 . ?
C8_41 H8C_41 0.9800 . ?
C9_41 H9A_41 0.9800 . ?
C9_41 H9B_41 0.9800 . ?
C9_41 H9C_41 0.9800 . ?
C10_41 H10A_41 0.9800 . ?
C10_41 H10B_41 0.9800 . ?
C10_41 H10C_41 0.9800 . ?
C1_38 C5_38 1.412(8) . ?
C1_38 C2_38 1.425(9) . ?
C1_38 C10_38 1.504(9) . ?
C2_38 C3_38 1.403(10) . ?
C2_38 C9_38 1.493(9) . ?
C3_38 C4_38 1.420(9) . ?
C3_38 C8_38 1.495(9) . ?
C4_38 C5_38 1.413(7) . ?
C4_38 C7_38 1.520(9) . ?
C5_38 C6_38 1.489(7) . ?
C6_38 H6A_38 0.9800 . ?
C6_38 H6B_38 0.9800 . ?
C6_38 H6C_38 0.9800 . ?
C7_38 H7A_38 0.9800 . ?
C7_38 H7B_38 0.9800 . ?
C7_38 H7C_38 0.9800 . ?
C8_38 H8A_38 0.9800 . ?
C8_38 H8B_38 0.9800 . ?
C8_38 H8C_38 0.9800 . ?
C9_38 H9A_38 0.9800 . ?
C9_38 H9B_38 0.9800 . ?
C9_38 H9C_38 0.9800 . ?
C10_38 H10A_38 0.9800 . ?
C10_38 H10B_38 0.9800 . ?
C10_38 H10C_38 0.9800 . ?
O1_28 C1_28 1.356(13) . ?
C1_28 C3_28 1.551(12) . ?
C1_28 C4_28 1.552(12) . ?
C1_28 C2_28 1.555(12) . ?
C2_28 F2_28 1.326(12) . ?
C2_28 F1_28 1.327(12) . ?
C2_28 F3_28 1.343(12) . ?
C3_28 F4_28 1.334(12) . ?
C3_28 F6_28 1.341(12) . ?
C3_28 F5_28 1.342(12) . ?
C4_28 F8_28 1.324(13) . ?
C4_28 F9_28 1.327(13) . ?
C4_28 F7_28 1.342(13) . ?
C1_40 C2_40 1.416(9) . ?
C1_40 C5_40 1.420(9) . ?
C1_40 C10_40 1.518(9) . ?
C2_40 C3_40 1.424(9) . ?
C2_40 C9_40 1.511(10) . ?
C3_40 C4_40 1.420(10) . ?
C3_40 C8_40 1.512(10) . ?
C4_40 C5_40 1.423(10) . ?
C4_40 C7_40 1.514(10) . ?
C5_40 C6_40 1.495(10) . ?
C6_40 H6A_40 0.9800 . ?
C6_40 H6B_40 0.9800 . ?
C6_40 H6C_40 0.9800 . ?
C7_40 H7A_40 0.9800 . ?
C7_40 H7B_40 0.9800 . ?
C7_40 H7C_40 0.9800 . ?
C8_40 H8A_40 0.9800 . ?
C8_40 H8B_40 0.9800 . ?
C8_40 H8C_40 0.9800 . ?
C9_40 H9A_40 0.9800 . ?
C9_40 H9B_40 0.9800 . ?
C9_40 H9C_40 0.9800 . ?
C10_40 H10A_40 0.9800 . ?
C10_40 H10B_40 0.9800 . ?
C10_40 H10C_40 0.9800 . ?
C1_42 C2_42 1.419(12) . ?
C1_42 C5_42 1.423(12) . ?
C1_42 C10_42 1.504(13) . ?
C2_42 C3_42 1.414(12) . ?
C2_42 C9_42 1.509(12) . ?
C3_42 C4_42 1.417(12) . ?
C3_42 C8_42 1.513(12) . ?
C4_42 C5_42 1.416(12) . ?
C4_42 C7_42 1.507(12) . ?
C5_42 C6_42 1.494(12) . ?
C6_42 H6A_42 0.9800 . ?
C6_42 H6B_42 0.9800 . ?
C6_42 H6C_42 0.9800 . ?
C7_42 H7A_42 0.9800 . ?
C7_42 H7B_42 0.9800 . ?
C7_42 H7C_42 0.9800 . ?
C8_42 H8A_42 0.9800 . ?
C8_42 H8B_42 0.9800 . ?
C8_42 H8C_42 0.9800 . ?
C9_42 H9A_42 0.9800 . ?
C9_42 H9B_42 0.9800 . ?
C9_42 H9C_42 0.9800 . ?
C10_42 H10A_42 0.9800 . ?
C10_42 H10B_42 0.9800 . ?
C10_42 H10C_42 0.9800 . ?

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
Al2 Ga1 Al3 75.22(3) . . ?
Al2 Ga1 Al1 74.86(3) . . ?
Al3 Ga1 Al1 76.25(2) . . ?
Al4 Ga2 Al6 73.77(3) . . ?
Al4 Ga2 Al5 73.51(2) . . ?
Al6 Ga2 Al5 75.91(2) . . ?
Al7 Ga3 Al9 76.31(2) . . ?
Al7 Ga3 Al8 75.44(2) . . ?
Al9 Ga3 Al8 76.07(3) . . ?
Al11 Ga4 Al10 75.66(2) . . ?
Al11 Ga4 Al12 76.96(3) . . ?
Al10 Ga4 Al12 73.62(2) . . ?
C3_21 Al1 C2_21 37.47(8) . . ?
C3_21 Al1 C4_21 37.22(8) . . ?
C2_21 Al1 C4_21 62.30(8) . . ?
C3_21 Al1 C5_21 62.19(8) . . ?
C2_21 Al1 C5_21 62.15(8) . . ?
C4_21 Al1 C5_21 37.20(9) . . ?
C3_21 Al1 C1_21 62.30(8) . . ?
C2_21 Al1 C1_21 37.21(8) . . ?
C4_21 Al1 C1_21 62.16(9) . . ?
C5_21 Al1 C1_21 37.13(9) . . ?
C3_21 Al1 Ga1 173.64(6) . . ?
C2_21 Al1 Ga1 148.27(7) . . ?
C4_21 Al1 Ga1 141.94(7) . . ?
C5_21 Al1 Ga1 121.22(6) . . ?
C1_21 Al1 Ga1 123.86(6) . . ?
C2_19 Al6 C1_19 37.91(8) . . ?
C2_19 Al6 C3_19 37.66(8) . . ?
C1_19 Al6 C3_19 63.04(8) . . ?
C2_19 Al6 C4_19 62.66(8) . . ?
C1_19 Al6 C4_19 62.69(8) . . ?
C3_19 Al6 C4_19 37.33(8) . . ?
C2_19 Al6 C5_19 62.92(8) . . ?
C1_19 Al6 C5_19 37.58(7) . . ?
C3_19 Al6 C5_19 62.66(8) . . ?
C4_19 Al6 C5_19 37.35(8) . . ?
C2_19 Al6 Ga2 160.03(6) . . ?
C1_19 Al6 Ga2 160.01(6) . . ?
C3_19 Al6 Ga2 126.39(6) . . ?
C4_19 Al6 Ga2 112.61(6) . . ?
C5_19 Al6 Ga2 126.48(6) . . ?
C2_24 Al7 C1_24 37.60(8) . . ?
C2_24 Al7 C3_24 37.50(9) . . ?
C1_24 Al7 C3_24 62.46(8) . . ?
C2_24 Al7 C5_24 62.61(8) . . ?
C1_24 Al7 C5_24 37.29(8) . . ?
C3_24 Al7 C5_24 62.29(8) . . ?
C2_24 Al7 C4_24 62.56(9) . . ?
C1_24 Al7 C4_24 62.13(8) . . ?
C3_24 Al7 C4_24 37.42(9) . . ?
C5_24 Al7 C4_24 36.95(8) . . ?
C2_24 Al7 Ga3 166.56(7) . . ?
C1_24 Al7 Ga3 139.11(6) . . ?
C3_24 Al7 Ga3 154.69(7) . . ?
C5_24 Al7 Ga3 123.70(6) . . ?
C4_24 Al7 Ga3 130.22(7) . . ?
C5_42 Al8 C4_42 38.7(4) . . ?
C5_42 Al8 C1_42 38.8(4) . . ?
C4_42 Al8 C1_42 63.5(6) . . ?
C4_23 Al8 C5_23 37.56(11) . . ?
C4_23 Al8 C3_23 38.07(11) . . ?
C5_23 Al8 C3_23 62.69(12) . . ?
C4_23 Al8 C1_23 62.67(11) . . ?
C5_23 Al8 C1_23 37.29(10) . . ?
C3_23 Al8 C1_23 62.18(10) . . ?
C4_23 Al8 C2_23 62.51(10) . . ?
C5_23 Al8 C2_23 61.90(11) . . ?
C3_23 Al8 C2_23 37.00(10) . . ?
C1_23 Al8 C2_23 36.79(9) . . ?
C5_42 Al8 C3_42 62.7(5) . . ?
C4_42 Al8 C3_42 36.8(3) . . ?
C1_42 Al8 C3_42 61.3(5) . . ?
C5_42 Al8 C2_42 62.8(5) . . ?
C4_42 Al8 C2_42 61.5(5) . . ?
C1_42 Al8 C2_42 36.7(4) . . ?
C3_42 Al8 C2_42 35.6(4) . . ?
C5_42 Al8 Ga3 127.5(5) . . ?
C4_42 Al8 Ga3 140.2(5) . . ?
C1_42 Al8 Ga3 136.0(5) . . ?
C4_23 Al8 Ga3 166.62(10) . . ?
C5_23 Al8 Ga3 133.67(10) . . ?
C3_23 Al8 Ga3 155.07(9) . . ?
C1_23 Al8 Ga3 117.04(8) . . ?
C2_23 Al8 Ga3 126.25(8) . . ?
C3_42 Al8 Ga3 162.6(3) . . ?
C2_42 Al8 Ga3 157.6(4) . . ?
C4_25 Al9 C5_25 37.72(7) . . ?
C4_25 Al9 C3_25 37.70(8) . . ?
C5_25 Al9 C3_25 62.92(8) . . ?
C4_25 Al9 C1_25 62.84(7) . . ?
C5_25 Al9 C1_25 37.58(7) . . ?
C3_25 Al9 C1_25 62.63(7) . . ?
C4_25 Al9 C2_25 62.85(7) . . ?
C5_25 Al9 C2_25 62.78(8) . . ?
C3_25 Al9 C2_25 37.47(7) . . ?
C1_25 Al9 C2_25 37.38(8) . . ?
C4_25 Al9 Ga3 159.08(6) . . ?
C5_25 Al9 Ga3 127.75(6) . . ?
C3_25 Al9 Ga3 162.78(6) . . ?
C1_25 Al9 Ga3 116.01(6) . . ?
C2_25 Al9 Ga3 130.43(6) . . ?
C4_41 Al10 C3_41 39.1(2) . . ?
C4_41 Al10 C5_41 38.4(2) . . ?
C3_41 Al10 C5_41 65.1(2) . . ?
C4_41 Al10 C2_41 63.8(2) . . ?
C3_41 Al10 C2_41 38.04(18) . . ?
C5_41 Al10 C2_41 64.0(2) . . ?
C4_41 Al10 C1_41 63.5(2) . . ?
C3_41 Al10 C1_41 64.08(16) . . ?
C5_41 Al10 C1_41 38.02(18) . . ?
C2_41 Al10 C1_41 37.95(15) . . ?
C3_38 Al10 C2_38 36.5(3) . . ?
C3_38 Al10 C4_38 36.8(2) . . ?
C2_38 Al10 C4_38 60.3(3) . . ?
C3_38 Al10 C1_38 61.1(3) . . ?
C2_38 Al10 C1_38 36.3(3) . . ?
C4_38 Al10 C1_38 60.2(3) . . ?
C3_38 Al10 C5_38 60.2(2) . . ?
C2_38 Al10 C5_38 59.2(3) . . ?
C4_38 Al10 C5_38 35.71(19) . . ?
C1_38 Al10 C5_38 35.3(2) . . ?
C4_41 Al10 Ga4 129.00(15) . . ?
C3_41 Al10 Ga4 119.85(13) . . ?
C5_41 Al10 Ga4 155.85(15) . . ?
C2_41 Al10 Ga4 135.96(14) . . ?
C1_41 Al10 Ga4 165.69(14) . . ?
C3_38 Al10 Ga4 157.9(3) . . ?
C2_38 Al10 Ga4 165.3(3) . . ?
C4_38 Al10 Ga4 128.8(2) . . ?
C1_38 Al10 Ga4 133.6(2) . . ?
C5_38 Al10 Ga4 119.81(16) . . ?
C2_27 Al11 C1_27 37.74(9) . . ?
C2_27 Al11 C3_27 37.62(8) . . ?
C1_27 Al11 C3_27 62.83(9) . . ?
C2_27 Al11 C4_27 62.64(8) . . ?
C1_27 Al11 C4_27 62.43(8) . . ?
C3_27 Al11 C4_27 37.45(7) . . ?
C2_27 Al11 C5_27 62.81(9) . . ?
C1_27 Al11 C5_27 37.57(8) . . ?
C3_27 Al11 C5_27 62.49(8) . . ?
C4_27 Al11 C5_27 37.00(8) . . ?
C2_27 Al11 Ga4 172.94(7) . . ?
C1_27 Al11 Ga4 148.85(7) . . ?
C3_27 Al11 Ga4 137.05(7) . . ?
C4_27 Al11 Ga4 116.10(6) . . ?
C5_27 Al11 Ga4 120.89(7) . . ?
C4_40 Al12 C5_40 37.8(4) . . ?
C5_26 Al12 C4_26 37.3(3) . . ?
C5_26 Al12 C1_26 37.6(2) . . ?
C4_26 Al12 C1_26 62.5(3) . . ?
C5_26 Al12 C3_26 62.4(3) . . ?
C4_26 Al12 C3_26 37.4(2) . . ?
C1_26 Al12 C3_26 62.4(3) . . ?
C5_26 Al12 C2_26 62.2(3) . . ?
C4_26 Al12 C2_26 62.4(3) . . ?
C1_26 Al12 C2_26 37.0(2) . . ?
C3_26 Al12 C2_26 37.4(2) . . ?
C4_40 Al12 C1_40 62.1(6) . . ?
C5_40 Al12 C1_40 37.4(3) . . ?
C4_40 Al12 C3_40 37.2(4) . . ?
C5_40 Al12 C3_40 62.4(5) . . ?
C1_40 Al12 C3_40 61.2(4) . . ?
C4_40 Al12 C2_40 62.1(6) . . ?
C5_40 Al12 C2_40 62.5(4) . . ?
C1_40 Al12 C2_40 36.7(3) . . ?
C3_40 Al12 C2_40 36.7(3) . . ?
C4_40 Al12 Ga4 160.6(3) . . ?
C5_40 Al12 Ga4 126.3(4) . . ?
C5_26 Al12 Ga4 123.6(2) . . ?
C4_26 Al12 Ga4 154.4(2) . . ?
C1_26 Al12 Ga4 114.00(19) . . ?
C3_26 Al12 Ga4 166.7(2) . . ?
C2_26 Al12 Ga4 131.8(2) . . ?
C1_40 Al12 Ga4 112.9(3) . . ?
C3_40 Al12 Ga4 159.7(3) . . ?
C2_40 Al12 Ga4 126.5(3) . . ?
O1_31 Al13 O1_30 123.5(9) . . ?
O1_31 Al13 O1_36 122.0(8) . . ?
O1_30 Al13 O1_36 87.6(9) . . ?
O1_10 Al13 O1_9 107.4(2) . . ?
O1_10 Al13 O1_12 110.8(2) . . ?
O1_9 Al13 O1_12 111.66(15) . . ?
O1_10 Al13 O1_11 111.1(3) . . ?
O1_9 Al13 O1_11 107.63(15) . . ?
O1_12 Al13 O1_11 108.2(2) . . ?
O1_31 Al13 O1_29 105.2(7) . . ?
O1_30 Al13 O1_29 107.2(8) . . ?
O1_36 Al13 O1_29 110.0(9) . . ?
O1_35 Al14 O1_34 105.7(9) . . ?
O1_15 Al14 O1_14 107.50(8) . . ?
O1_15 Al14 O1_16 113.38(11) . . ?
O1_14 Al14 O1_16 107.24(11) . . ?
O1_15 Al14 O1_13 108.12(7) . . ?
O1_14 Al14 O1_13 112.06(8) . . ?
O1_16 Al14 O1_13 108.62(8) . . ?
O1_8 Al15 O1_7 111.57(7) . . ?
O1_8 Al15 O1_5 108.51(7) . . ?
O1_7 Al15 O1_5 107.41(7) . . ?
O1_8 Al15 O1_6 107.79(13) . . ?
O1_7 Al15 O1_6 107.54(11) . . ?
O1_5 Al15 O1_6 114.07(14) . . ?
O1_4 Al16 O1_2 114.6(7) . . ?
O1_4 Al16 O1_3 107.4(7) . . ?
O1_2 Al16 O1_3 107.46(7) . . ?
O1_4 Al16 O1_1 110.1(8) . . ?
O1_2 Al16 O1_1 105.6(6) . . ?
O1_3 Al16 O1_1 111.7(6) . . ?
O1_33 Al16 O1_32 102.7(11) . . ?
C4_20 Al2 C5_20 37.67(10) . . ?
C4_20 Al2 C3_20 37.41(8) . . ?
C5_20 Al2 C3_20 62.26(8) . . ?
C4_20 Al2 C1_20 62.60(11) . . ?
C5_20 Al2 C1_20 37.20(12) . . ?
C3_20 Al2 C1_20 62.00(8) . . ?
C4_20 Al2 C2_20 62.68(9) . . ?
C5_20 Al2 C2_20 62.24(10) . . ?
C3_20 Al2 C2_20 37.27(8) . . ?
C1_20 Al2 C2_20 37.05(9) . . ?
C4_20 Al2 Ga1 158.16(7) . . ?
C5_20 Al2 Ga1 128.58(7) . . ?
C3_20 Al2 Ga1 164.36(6) . . ?
C1_20 Al2 Ga1 118.23(8) . . ?
C2_20 Al2 Ga1 132.75(7) . . ?
C2_22 Al3 C1_22 37.54(8) . . ?
C2_22 Al3 C3_22 37.62(8) . . ?
C1_22 Al3 C3_22 62.40(8) . . ?
C2_22 Al3 C4_22 62.68(8) . . ?
C1_22 Al3 C4_22 62.45(9) . . ?
C3_22 Al3 C4_22 37.08(8) . . ?
C2_22 Al3 C5_22 62.63(8) . . ?
C1_22 Al3 C5_22 37.58(9) . . ?
C3_22 Al3 C5_22 61.84(9) . . ?
C4_22 Al3 C5_22 36.91(9) . . ?
C2_22 Al3 Ga1 163.78(7) . . ?
C1_22 Al3 Ga1 158.60(7) . . ?
C3_22 Al3 Ga1 134.17(6) . . ?
C4_22 Al3 Ga1 120.28(6) . . ?
C5_22 Al3 Ga1 130.43(7) . . ?
C4_18 Al4 C3_18 38.02(17) . . ?
C4_18 Al4 C2_18 63.38(18) . . ?
C3_18 Al4 C2_18 38.01(18) . . ?
C4_18 Al4 C5_18 37.78(15) . . ?
C3_18 Al4 C5_18 63.13(18) . . ?
C2_18 Al4 C5_18 62.73(17) . . ?
C4_18 Al4 C1_18 63.08(14) . . ?
C3_18 Al4 C1_18 63.03(18) . . ?
C2_18 Al4 C1_18 37.32(14) . . ?
C5_18 Al4 C1_18 37.46(13) . . ?
C3_37 Al4 C4_37 37.5(4) . . ?
C3_37 Al4 C5_37 61.2(5) . . ?
C4_37 Al4 C5_37 35.9(4) . . ?
C3_37 Al4 C2_37 36.0(3) . . ?
C4_37 Al4 C2_37 59.7(5) . . ?
C5_37 Al4 C2_37 58.8(4) . . ?
C3_37 Al4 C1_37 59.0(3) . . ?
C4_37 Al4 C1_37 58.0(5) . . ?
C5_37 Al4 C1_37 34.3(3) . . ?
C2_37 Al4 C1_37 34.4(2) . . ?
C4_18 Al4 Ga2 157.63(14) . . ?
C3_18 Al4 Ga2 163.40(14) . . ?
C3_37 Al4 Ga2 128.5(3) . . ?
C2_18 Al4 Ga2 129.54(15) . . ?
C5_18 Al4 Ga2 125.90(12) . . ?
C1_18 Al4 Ga2 114.29(10) . . ?
C4_37 Al4 Ga2 135.8(4) . . ?
C5_37 Al4 Ga2 157.0(3) . . ?
C2_37 Al4 Ga2 142.9(3) . . ?
C1_37 Al4 Ga2 166.0(2) . . ?
C1_17 Al5 C5_17 37.50(8) . . ?
C1_17 Al5 C2_17 37.65(8) . . ?
C5_17 Al5 C2_17 62.59(8) . . ?
C1_17 Al5 C4_17 62.60(8) . . ?
C5_17 Al5 C4_17 37.54(9) . . ?
C2_17 Al5 C4_17 62.20(8) . . ?
C1_17 Al5 C3_17 62.55(8) . . ?
C5_17 Al5 C3_17 62.34(9) . . ?
C2_17 Al5 C3_17 37.25(8) . . ?
C4_17 Al5 C3_17 36.95(8) . . ?
C1_17 Al5 Ga2 152.43(6) . . ?
C5_17 Al5 Ga2 125.03(6) . . ?
C2_17 Al5 Ga2 169.92(6) . . ?
C4_17 Al5 Ga2 118.81(7) . . ?
C3_17 Al5 Ga2 137.15(6) . . ?
C1_1 O1_1 Al16 145.0(13) . . ?
O1_1 C1_1 C2_1 112.2(9) . . ?
O1_1 C1_1 C3_1 107.4(9) . . ?
C2_1 C1_1 C3_1 109.0(5) . . ?
O1_1 C1_1 C4_1 110.2(9) . . ?
C2_1 C1_1 C4_1 109.3(5) . . ?
C3_1 C1_1 C4_1 108.6(5) . . ?
F2_1 C2_1 F3_1 109.5(9) . . ?
F2_1 C2_1 F1_1 104.4(7) . . ?
F3_1 C2_1 F1_1 107.0(5) . . ?
F2_1 C2_1 C1_1 114.8(8) . . ?
F3_1 C2_1 C1_1 110.0(5) . . ?
F1_1 C2_1 C1_1 110.8(5) . . ?
F6_1 C3_1 F4_1 108.0(7) . . ?
F6_1 C3_1 F5_1 106.3(5) . . ?
F4_1 C3_1 F5_1 107.0(5) . . ?
F6_1 C3_1 C1_1 113.4(6) . . ?
F4_1 C3_1 C1_1 111.0(6) . . ?
F5_1 C3_1 C1_1 110.8(4) . . ?
F9_1 C4_1 F7_1 100.9(5) . . ?
F9_1 C4_1 F8_1 110.0(6) . . ?
F7_1 C4_1 F8_1 106.9(5) . . ?
F9_1 C4_1 C1_1 114.2(6) . . ?
F7_1 C4_1 C1_1 111.1(4) . . ?
F8_1 C4_1 C1_1 112.9(5) . . ?
C1_2 O1_2 Al16 146.01(13) . . ?
O1_2 C1_2 C3_2 106.90(16) . . ?
O1_2 C1_2 C2_2 110.92(19) . . ?
C3_2 C1_2 C2_2 109.65(18) . . ?
O1_2 C1_2 C4_2 110.99(18) . . ?
C3_2 C1_2 C4_2 109.9(2) . . ?
C2_2 C1_2 C4_2 108.5(2) . . ?
F3_2 C2_2 F1_2 108.2(2) . . ?
F3_2 C2_2 F2_2 106.8(2) . . ?
F1_2 C2_2 F2_2 108.0(2) . . ?
F3_2 C2_2 C1_2 110.7(2) . . ?
F1_2 C2_2 C1_2 110.9(2) . . ?
F2_2 C2_2 C1_2 111.9(2) . . ?
F4_2 C3_2 F5_2 108.84(18) . . ?
F4_2 C3_2 F6_2 106.9(2) . . ?
F5_2 C3_2 F6_2 107.85(18) . . ?
F4_2 C3_2 C1_2 110.33(17) . . ?
F5_2 C3_2 C1_2 110.57(19) . . ?
F6_2 C3_2 C1_2 112.25(18) . . ?
F9_2 C4_2 F8_2 106.8(2) . . ?
F9_2 C4_2 F7_2 108.2(2) . . ?
F8_2 C4_2 F7_2 107.9(2) . . ?
F9_2 C4_2 C1_2 110.4(2) . . ?
F8_2 C4_2 C1_2 112.4(2) . . ?
F7_2 C4_2 C1_2 111.0(2) . . ?
C1_3 O1_3 Al16 148.67(13) . . ?
O1_3 C1_3 C3_3 109.12(16) . . ?
O1_3 C1_3 C2_3 107.98(16) . . ?
C3_3 C1_3 C2_3 109.52(17) . . ?
O1_3 C1_3 C4_3 112.13(16) . . ?
C3_3 C1_3 C4_3 108.90(17) . . ?
C2_3 C1_3 C4_3 109.15(17) . . ?
F3_3 C2_3 F1_3 107.97(18) . . ?
F3_3 C2_3 F2_3 107.89(19) . . ?
F1_3 C2_3 F2_3 107.07(18) . . ?
F3_3 C2_3 C1_3 111.14(18) . . ?
F1_3 C2_3 C1_3 110.02(18) . . ?
F2_3 C2_3 C1_3 112.56(17) . . ?
F4_3 C3_3 F6_3 108.85(18) . . ?
F4_3 C3_3 F5_3 107.6(2) . . ?
F6_3 C3_3 F5_3 107.21(18) . . ?
F4_3 C3_3 C1_3 110.43(18) . . ?
F6_3 C3_3 C1_3 112.47(18) . . ?
F5_3 C3_3 C1_3 110.12(17) . . ?
F9_3 C4_3 F7_3 107.2(2) . . ?
F9_3 C4_3 F8_3 108.0(2) . . ?
F7_3 C4_3 F8_3 107.21(19) . . ?
F9_3 C4_3 C1_3 110.49(18) . . ?
F7_3 C4_3 C1_3 111.27(19) . . ?
F8_3 C4_3 C1_3 112.47(19) . . ?
C1_4 O1_4 Al16 150.6(14) . . ?
O1_4 C1_4 C4_4 109.9(10) . . ?
O1_4 C1_4 C3_4 110.2(10) . . ?
C4_4 C1_4 C3_4 108.9(5) . . ?
O1_4 C1_4 C2_4 110.2(9) . . ?
C4_4 C1_4 C2_4 108.6(5) . . ?
C3_4 C1_4 C2_4 108.9(5) . . ?
F3_4 C2_4 F1_4 107.6(7) . . ?
F3_4 C2_4 F2_4 107.2(7) . . ?
F1_4 C2_4 F2_4 107.7(5) . . ?
F3_4 C2_4 C1_4 110.5(6) . . ?
F1_4 C2_4 C1_4 111.1(5) . . ?
F2_4 C2_4 C1_4 112.6(5) . . ?
F4_4 C3_4 F5_4 107.1(7) . . ?
F4_4 C3_4 F6_4 106.2(9) . . ?
F5_4 C3_4 F6_4 108.3(6) . . ?
F4_4 C3_4 C1_4 112.5(9) . . ?
F5_4 C3_4 C1_4 111.2(5) . . ?
F6_4 C3_4 C1_4 111.3(7) . . ?
F9_4 C4_4 F7_4 106.8(7) . . ?
F9_4 C4_4 F8_4 107.6(10) . . ?
F7_4 C4_4 F8_4 107.4(4) . . ?
F9_4 C4_4 C1_4 110.7(9) . . ?
F7_4 C4_4 C1_4 111.2(4) . . ?
F8_4 C4_4 C1_4 112.8(5) . . ?
C1_5 O1_5 Al15 146.99(13) . . ?
O1_5 C1_5 C2_5 110.99(16) . . ?
O1_5 C1_5 C4_5 111.23(16) . . ?
C2_5 C1_5 C4_5 108.43(17) . . ?
O1_5 C1_5 C3_5 107.71(16) . . ?
C2_5 C1_5 C3_5 109.44(17) . . ?
C4_5 C1_5 C3_5 109.01(16) . . ?
F1_5 C2_5 F3_5 107.51(19) . . ?
F1_5 C2_5 F2_5 107.56(19) . . ?
F3_5 C2_5 F2_5 107.41(18) . . ?
F1_5 C2_5 C1_5 110.81(18) . . ?
F3_5 C2_5 C1_5 110.91(18) . . ?
F2_5 C2_5 C1_5 112.44(18) . . ?
F4_5 C3_5 F5_5 107.33(18) . . ?
F4_5 C3_5 F6_5 108.03(18) . . ?
F5_5 C3_5 F6_5 107.05(17) . . ?
F4_5 C3_5 C1_5 111.24(17) . . ?
F5_5 C3_5 C1_5 110.71(18) . . ?
F6_5 C3_5 C1_5 112.25(18) . . ?
F7_5 C4_5 F9_5 107.23(17) . . ?
F7_5 C4_5 F8_5 107.74(17) . . ?
F9_5 C4_5 F8_5 107.12(17) . . ?
F7_5 C4_5 C1_5 111.29(17) . . ?
F9_5 C4_5 C1_5 110.74(16) . . ?
F8_5 C4_5 C1_5 112.49(17) . . ?
C1_6 O1_6 Al15 146.3(2) . . ?
O1_6 C1_6 C4_6 111.9(3) . . ?
O1_6 C1_6 C3_6 110.7(2) . . ?
C4_6 C1_6 C3_6 109.5(2) . . ?
O1_6 C1_6 C2_6 106.6(2) . . ?
C4_6 C1_6 C2_6 109.1(2) . . ?
C3_6 C1_6 C2_6 108.9(2) . . ?
F3_6 C2_6 F2_6 108.4(3) . . ?
F3_6 C2_6 F1_6 105.4(3) . . ?
F2_6 C2_6 F1_6 107.3(2) . . ?
F3_6 C2_6 C1_6 111.7(2) . . ?
F2_6 C2_6 C1_6 113.2(2) . . ?
F1_6 C2_6 C1_6 110.4(2) . . ?
F4_6 C3_6 F6_6 108.8(3) . . ?
F4_6 C3_6 F5_6 106.7(3) . . ?
F6_6 C3_6 F5_6 108.5(3) . . ?
F4_6 C3_6 C1_6 110.3(3) . . ?
F6_6 C3_6 C1_6 112.3(2) . . ?
F5_6 C3_6 C1_6 110.1(3) . . ?
F9_6 C4_6 F8_6 108.3(3) . . ?
F9_6 C4_6 F7_6 107.4(3) . . ?
F8_6 C4_6 F7_6 106.8(2) . . ?
F9_6 C4_6 C1_6 110.6(3) . . ?
F8_6 C4_6 C1_6 112.8(3) . . ?
F7_6 C4_6 C1_6 110.7(2) . . ?
C1_7 O1_7 Al15 150.49(13) . . ?
O1_7 C1_7 C2_7 111.81(16) . . ?
O1_7 C1_7 C3_7 110.06(17) . . ?
C2_7 C1_7 C3_7 109.30(16) . . ?
O1_7 C1_7 C4_7 107.14(16) . . ?
C2_7 C1_7 C4_7 109.29(17) . . ?
C3_7 C1_7 C4_7 109.18(17) . . ?
F3_7 C2_7 F1_7 107.39(18) . . ?
F3_7 C2_7 F2_7 107.53(17) . . ?
F1_7 C2_7 F2_7 106.80(17) . . ?
F3_7 C2_7 C1_7 111.05(16) . . ?
F1_7 C2_7 C1_7 111.04(17) . . ?
F2_7 C2_7 C1_7 112.76(17) . . ?
F4_7 C3_7 F5_7 107.56(19) . . ?
F4_7 C3_7 F6_7 107.14(19) . . ?
F5_7 C3_7 F6_7 106.89(17) . . ?
F4_7 C3_7 C1_7 111.70(17) . . ?
F5_7 C3_7 C1_7 110.83(18) . . ?
F6_7 C3_7 C1_7 112.45(19) . . ?
F9_7 C4_7 F7_7 107.45(18) . . ?
F9_7 C4_7 F8_7 107.91(19) . . ?
F7_7 C4_7 F8_7 107.77(18) . . ?
F9_7 C4_7 C1_7 110.32(17) . . ?
F7_7 C4_7 C1_7 110.67(18) . . ?
F8_7 C4_7 C1_7 112.53(17) . . ?
C1_8 O1_8 Al15 148.13(13) . . ?
O1_8 C1_8 C4_8 111.27(16) . . ?
O1_8 C1_8 C2_8 110.25(16) . . ?
C4_8 C1_8 C2_8 109.72(18) . . ?
O1_8 C1_8 C3_8 107.01(17) . . ?
C4_8 C1_8 C3_8 109.16(16) . . ?
C2_8 C1_8 C3_8 109.38(17) . . ?
F3_8 C2_8 F1_8 107.91(19) . . ?
F3_8 C2_8 F2_8 107.69(19) . . ?
F1_8 C2_8 F2_8 107.42(18) . . ?
F3_8 C2_8 C1_8 110.53(18) . . ?
F1_8 C2_8 C1_8 110.73(18) . . ?
F2_8 C2_8 C1_8 112.38(19) . . ?
F4_8 C3_8 F6_8 107.76(18) . . ?
F4_8 C3_8 F5_8 107.08(19) . . ?
F6_8 C3_8 F5_8 107.51(18) . . ?
F4_8 C3_8 C1_8 111.02(18) . . ?
F6_8 C3_8 C1_8 112.75(19) . . ?
F5_8 C3_8 C1_8 110.48(17) . . ?
F7_8 C4_8 F9_8 107.11(18) . . ?
F7_8 C4_8 F8_8 108.06(18) . . ?
F9_8 C4_8 F8_8 107.11(18) . . ?
F7_8 C4_8 C1_8 111.27(18) . . ?
F9_8 C4_8 C1_8 110.46(16) . . ?
F8_8 C4_8 C1_8 112.57(18) . . ?
C1_9 O1_9 Al13 148.53(18) . . ?
O1_9 C1_9 C2_9 111.2(2) . . ?
O1_9 C1_9 C3_9 107.0(2) . . ?
C2_9 C1_9 C3_9 109.2(2) . . ?
O1_9 C1_9 C4_9 111.3(2) . . ?
C2_9 C1_9 C4_9 108.7(2) . . ?
C3_9 C1_9 C4_9 109.3(2) . . ?
F1_9 C2_9 F3_9 107.8(2) . . ?
F1_9 C2_9 F2_9 107.7(2) . . ?
F3_9 C2_9 F2_9 107.4(2) . . ?
F1_9 C2_9 C1_9 111.5(2) . . ?
F3_9 C2_9 C1_9 110.1(2) . . ?
F2_9 C2_9 C1_9 112.2(2) . . ?
F5_9 C3_9 F4_9 107.7(3) . . ?
F5_9 C3_9 F6_9 108.0(2) . . ?
F4_9 C3_9 F6_9 106.6(2) . . ?
F5_9 C3_9 C1_9 111.0(2) . . ?
F4_9 C3_9 C1_9 111.0(2) . . ?
F6_9 C3_9 C1_9 112.3(2) . . ?
F9_9 C4_9 F7_9 107.6(2) . . ?
F9_9 C4_9 F8_9 107.3(2) . . ?
F7_9 C4_9 F8_9 107.0(2) . . ?
F9_9 C4_9 C1_9 110.9(2) . . ?
F7_9 C4_9 C1_9 111.4(2) . . ?
F8_9 C4_9 C1_9 112.4(2) . . ?
C1_10 O1_10 Al13 144.9(4) . . ?
O1_10 C1_10 C2_10 107.0(4) . . ?
O1_10 C1_10 C3_10 111.3(4) . . ?
C2_10 C1_10 C3_10 109.2(3) . . ?
O1_10 C1_10 C4_10 111.3(3) . . ?
C2_10 C1_10 C4_10 109.0(3) . . ?
C3_10 C1_10 C4_10 109.0(3) . . ?
F1_10 C2_10 F3_10 107.0(4) . . ?
F1_10 C2_10 F2_10 107.1(4) . . ?
F3_10 C2_10 F2_10 107.7(4) . . ?
F1_10 C2_10 C1_10 111.8(3) . . ?
F3_10 C2_10 C1_10 110.1(3) . . ?
F2_10 C2_10 C1_10 112.8(4) . . ?
F4_10 C3_10 F5_10 106.1(4) . . ?
F4_10 C3_10 F6_10 107.4(5) . . ?
F5_10 C3_10 F6_10 107.3(4) . . ?
F4_10 C3_10 C1_10 111.7(4) . . ?
F5_10 C3_10 C1_10 111.7(4) . . ?
F6_10 C3_10 C1_10 112.3(3) . . ?
F9_10 C4_10 F7_10 107.5(3) . . ?
F9_10 C4_10 F8_10 108.3(3) . . ?
F7_10 C4_10 F8_10 107.3(2) . . ?
F9_10 C4_10 C1_10 110.7(2) . . ?
F7_10 C4_10 C1_10 111.1(3) . . ?
F8_10 C4_10 C1_10 111.9(2) . . ?
C1_11 O1_11 Al13 147.1(3) . . ?
O1_11 C1_11 C3_11 110.3(3) . . ?
O1_11 C1_11 C4_11 107.4(3) . . ?
C3_11 C1_11 C4_11 110.0(2) . . ?
O1_11 C1_11 C2_11 111.9(3) . . ?
C3_11 C1_11 C2_11 108.4(2) . . ?
C4_11 C1_11 C2_11 108.8(2) . . ?
F2_11 C2_11 F3_11 108.3(2) . . ?
F2_11 C2_11 F1_11 107.1(2) . . ?
F3_11 C2_11 F1_11 106.8(2) . . ?
F2_11 C2_11 C1_11 113.3(2) . . ?
F3_11 C2_11 C1_11 110.4(2) . . ?
F1_11 C2_11 C1_11 110.7(2) . . ?
F5_11 C3_11 F4_11 107.5(2) . . ?
F5_11 C3_11 F6_11 107.1(2) . . ?
F4_11 C3_11 F6_11 106.5(2) . . ?
F5_11 C3_11 C1_11 111.0(2) . . ?
F4_11 C3_11 C1_11 111.2(2) . . ?
F6_11 C3_11 C1_11 113.3(2) . . ?
F9_11 C4_11 F8_11 107.9(2) . . ?
F9_11 C4_11 F7_11 107.9(3) . . ?
F8_11 C4_11 F7_11 105.9(2) . . ?
F9_11 C4_11 C1_11 111.3(3) . . ?
F8_11 C4_11 C1_11 112.3(2) . . ?
F7_11 C4_11 C1_11 111.3(2) . . ?
C1_12 O1_12 Al13 147.0(4) . . ?
O1_12 C1_12 C2_12 110.4(3) . . ?
O1_12 C1_12 C3_12 107.5(3) . . ?
C2_12 C1_12 C3_12 109.9(3) . . ?
O1_12 C1_12 C4_12 111.4(3) . . ?
C2_12 C1_12 C4_12 109.2(3) . . ?
C3_12 C1_12 C4_12 108.4(2) . . ?
F3_12 C2_12 F2_12 107.6(4) . . ?
F3_12 C2_12 F1_12 108.4(3) . . ?
F2_12 C2_12 F1_12 107.1(3) . . ?
F3_12 C2_12 C1_12 110.4(3) . . ?
F2_12 C2_12 C1_12 113.0(3) . . ?
F1_12 C2_12 C1_12 110.2(3) . . ?
F4_12 C3_12 F6_12 108.4(4) . . ?
F4_12 C3_12 F5_12 106.8(3) . . ?
F6_12 C3_12 F5_12 106.3(3) . . ?
F4_12 C3_12 C1_12 111.5(3) . . ?
F6_12 C3_12 C1_12 113.0(4) . . ?
F5_12 C3_12 C1_12 110.5(3) . . ?
F9_12 C4_12 F7_12 107.0(3) . . ?
F9_12 C4_12 F8_12 107.8(2) . . ?
F7_12 C4_12 F8_12 107.5(3) . . ?
F9_12 C4_12 C1_12 110.2(2) . . ?
F7_12 C4_12 C1_12 111.5(3) . . ?
F8_12 C4_12 C1_12 112.6(3) . . ?
C1_13 O1_13 Al14 146.80(13) . . ?
O1_13 C1_13 C4_13 107.63(16) . . ?
O1_13 C1_13 C3_13 110.26(17) . . ?
C4_13 C1_13 C3_13 109.43(17) . . ?
O1_13 C1_13 C2_13 111.12(16) . . ?
C4_13 C1_13 C2_13 109.49(17) . . ?
C3_13 C1_13 C2_13 108.88(17) . . ?
F2_13 C2_13 F3_13 108.07(19) . . ?
F2_13 C2_13 F1_13 107.79(19) . . ?
F3_13 C2_13 F1_13 106.76(19) . . ?
F2_13 C2_13 C1_13 113.00(19) . . ?
F3_13 C2_13 C1_13 110.43(17) . . ?
F1_13 C2_13 C1_13 110.55(18) . . ?
F4_13 C3_13 F5_13 107.08(19) . . ?
F4_13 C3_13 F6_13 107.48(19) . . ?
F5_13 C3_13 F6_13 107.12(19) . . ?
F4_13 C3_13 C1_13 111.22(18) . . ?
F5_13 C3_13 C1_13 111.23(18) . . ?
F6_13 C3_13 C1_13 112.44(19) . . ?
F9_13 C4_13 F7_13 107.81(19) . . ?
F9_13 C4_13 F8_13 107.35(18) . . ?
F7_13 C4_13 F8_13 106.95(18) . . ?
F9_13 C4_13 C1_13 111.48(17) . . ?
F7_13 C4_13 C1_13 110.63(18) . . ?
F8_13 C4_13 C1_13 112.38(18) . . ?
C1_14 O1_14 Al14 150.31(16) . . ?
O1_14 C1_14 C4_14 107.20(19) . . ?
O1_14 C1_14 C3_14 111.9(2) . . ?
C4_14 C1_14 C3_14 109.6(2) . . ?
O1_14 C1_14 C2_14 110.0(2) . . ?
C4_14 C1_14 C2_14 109.2(2) . . ?
C3_14 C1_14 C2_14 108.8(2) . . ?
F3_14 C2_14 F1_14 108.6(2) . . ?
F3_14 C2_14 F2_14 107.9(2) . . ?
F1_14 C2_14 F2_14 106.8(3) . . ?
F3_14 C2_14 C1_14 110.6(2) . . ?
F1_14 C2_14 C1_14 110.3(3) . . ?
F2_14 C2_14 C1_14 112.6(2) . . ?
F4_14 C3_14 F5_14 108.1(2) . . ?
F4_14 C3_14 F6_14 108.3(3) . . ?
F5_14 C3_14 F6_14 106.3(2) . . ?
F4_14 C3_14 C1_14 110.5(2) . . ?
F5_14 C3_14 C1_14 110.6(2) . . ?
F6_14 C3_14 C1_14 112.8(2) . . ?
F9_14 C4_14 F8_14 108.3(2) . . ?
F9_14 C4_14 F7_14 107.1(2) . . ?
F8_14 C4_14 F7_14 107.1(2) . . ?
F9_14 C4_14 C1_14 110.9(2) . . ?
F8_14 C4_14 C1_14 113.0(2) . . ?
F7_14 C4_14 C1_14 110.1(2) . . ?
C1_15 O1_15 Al14 149.24(14) . . ?
O1_15 C1_15 C4_15 109.33(18) . . ?
O1_15 C1_15 C3_15 112.36(17) . . ?
C4_15 C1_15 C3_15 109.4(2) . . ?
O1_15 C1_15 C2_15 108.46(18) . . ?
C4_15 C1_15 C2_15 108.5(2) . . ?
C3_15 C1_15 C2_15 108.6(2) . . ?
F3_15 C2_15 F2_15 108.3(2) . . ?
F3_15 C2_15 F1_15 108.3(2) . . ?
F2_15 C2_15 F1_15 107.6(2) . . ?
F3_15 C2_15 C1_15 111.3(2) . . ?
F2_15 C2_15 C1_15 111.8(2) . . ?
F1_15 C2_15 C1_15 109.4(2) . . ?
F4_15 C3_15 F6_15 106.9(2) . . ?
F4_15 C3_15 F5_15 108.3(2) . . ?
F6_15 C3_15 F5_15 109.5(2) . . ?
F4_15 C3_15 C1_15 109.9(2) . . ?
F6_15 C3_15 C1_15 112.4(2) . . ?
F5_15 C3_15 C1_15 109.8(2) . . ?
F9_15 C4_15 F8_15 107.0(2) . . ?
F9_15 C4_15 F7_15 107.6(2) . . ?
F8_15 C4_15 F7_15 108.7(2) . . ?
F9_15 C4_15 C1_15 111.5(2) . . ?
F8_15 C4_15 C1_15 112.5(2) . . ?
F7_15 C4_15 C1_15 109.3(2) . . ?
C1_16 O1_16 Al14 150.0(2) . . ?
O1_16 C1_16 C2_16 111.4(2) . . ?
O1_16 C1_16 C4_16 110.3(2) . . ?
C2_16 C1_16 C4_16 109.0(2) . . ?
O1_16 C1_16 C3_16 107.1(2) . . ?
C2_16 C1_16 C3_16 109.0(3) . . ?
C4_16 C1_16 C3_16 110.0(3) . . ?
F3_16 C2_16 F1_16 107.7(3) . . ?
F3_16 C2_16 F2_16 108.3(4) . . ?
F1_16 C2_16 F2_16 107.0(3) . . ?
F3_16 C2_16 C1_16 110.3(3) . . ?
F1_16 C2_16 C1_16 111.1(3) . . ?
F2_16 C2_16 C1_16 112.3(3) . . ?
F5_16 C3_16 F4_16 108.1(3) . . ?
F5_16 C3_16 F6_16 108.7(3) . . ?
F4_16 C3_16 F6_16 107.2(3) . . ?
F5_16 C3_16 C1_16 111.3(3) . . ?
F4_16 C3_16 C1_16 110.0(3) . . ?
F6_16 C3_16 C1_16 111.4(3) . . ?
F9_16 C4_16 F7_16 106.9(3) . . ?
F9_16 C4_16 F8_16 107.3(3) . . ?
F7_16 C4_16 F8_16 107.3(3) . . ?
F9_16 C4_16 C1_16 110.7(2) . . ?
F7_16 C4_16 C1_16 111.8(3) . . ?
F8_16 C4_16 C1_16 112.6(3) . . ?
C5_17 C1_17 C2_17 107.98(18) . . ?
C5_17 C1_17 C10_17 127.8(2) . . ?
C2_17 C1_17 C10_17 124.1(2) . . ?
C5_17 C1_17 Al5 71.70(12) . . ?
C2_17 C1_17 Al5 71.78(12) . . ?
C10_17 C1_17 Al5 125.26(15) . . ?
C3_17 C2_17 C1_17 107.86(19) . . ?
C3_17 C2_17 C9_17 127.2(2) . . ?
C1_17 C2_17 C9_17 124.75(19) . . ?
C3_17 C2_17 Al5 71.83(12) . . ?
C1_17 C2_17 Al5 70.57(12) . . ?
C9_17 C2_17 Al5 127.20(15) . . ?
C4_17 C3_17 C2_17 108.16(19) . . ?
C4_17 C3_17 C8_17 126.0(2) . . ?
C2_17 C3_17 C8_17 125.8(2) . . ?
C4_17 C3_17 Al5 71.14(13) . . ?
C2_17 C3_17 Al5 70.93(12) . . ?
C8_17 C3_17 Al5 126.41(17) . . ?
C3_17 C4_17 C5_17 108.35(19) . . ?
C3_17 C4_17 C7_17 125.4(2) . . ?
C5_17 C4_17 C7_17 126.2(2) . . ?
C3_17 C4_17 Al5 71.91(12) . . ?
C5_17 C4_17 Al5 71.01(12) . . ?
C7_17 C4_17 Al5 123.88(18) . . ?
C1_17 C5_17 C4_17 107.64(19) . . ?
C1_17 C5_17 C6_17 125.8(2) . . ?
C4_17 C5_17 C6_17 126.5(2) . . ?
C1_17 C5_17 Al5 70.80(12) . . ?
C4_17 C5_17 Al5 71.45(12) . . ?
C6_17 C5_17 Al5 122.71(17) . . ?
C5_17 C6_17 H6A_17 109.5 . . ?
C5_17 C6_17 H6B_17 109.5 . . ?
H6A_17 C6_17 H6B_17 109.5 . . ?
C5_17 C6_17 H6C_17 109.5 . . ?
H6A_17 C6_17 H6C_17 109.5 . . ?
H6B_17 C6_17 H6C_17 109.5 . . ?
C4_17 C7_17 H7A_17 109.5 . . ?
C4_17 C7_17 H7B_17 109.5 . . ?
H7A_17 C7_17 H7B_17 109.5 . . ?
C4_17 C7_17 H7C_17 109.5 . . ?
H7A_17 C7_17 H7C_17 109.5 . . ?
H7B_17 C7_17 H7C_17 109.5 . . ?
C3_17 C8_17 H8A_17 109.5 . . ?
C3_17 C8_17 H8B_17 109.5 . . ?
H8A_17 C8_17 H8B_17 109.5 . . ?
C3_17 C8_17 H8C_17 109.5 . . ?
H8A_17 C8_17 H8C_17 109.5 . . ?
H8B_17 C8_17 H8C_17 109.5 . . ?
C2_17 C9_17 H9A_17 109.5 . . ?
C2_17 C9_17 H9B_17 109.5 . . ?
H9A_17 C9_17 H9B_17 109.5 . . ?
C2_17 C9_17 H9C_17 109.5 . . ?
H9A_17 C9_17 H9C_17 109.5 . . ?
H9B_17 C9_17 H9C_17 109.5 . . ?
C1_17 C10_17 H10A_17 109.5 . . ?
C1_17 C10_17 H10B_17 109.5 . . ?
H10A_17 C10_17 H10B_17 109.5 . . ?
C1_17 C10_17 H10C_17 109.5 . . ?
H10A_17 C10_17 H10C_17 109.5 . . ?
H10B_17 C10_17 H10C_17 109.5 . . ?
C2_18 C1_18 C5_18 107.8(3) . . ?
C2_18 C1_18 C10_18 126.2(4) . . ?
C5_18 C1_18 C10_18 126.0(3) . . ?
C2_18 C1_18 Al4 70.3(3) . . ?
C5_18 C1_18 Al4 70.67(19) . . ?
C10_18 C1_18 Al4 123.7(2) . . ?
C1_18 C2_18 C3_18 108.1(4) . . ?
C1_18 C2_18 C9_18 125.2(4) . . ?
C3_18 C2_18 C9_18 126.7(5) . . ?
C1_18 C2_18 Al4 72.4(3) . . ?
C3_18 C2_18 Al4 69.9(4) . . ?
C9_18 C2_18 Al4 124.4(6) . . ?
C4_18 C3_18 C2_18 107.8(4) . . ?
C4_18 C3_18 C8_18 127.2(5) . . ?
C2_18 C3_18 C8_18 125.0(5) . . ?
C4_18 C3_18 Al4 70.5(4) . . ?
C2_18 C3_18 Al4 72.1(3) . . ?
C8_18 C3_18 Al4 123.8(5) . . ?
C3_18 C4_18 C5_18 108.6(3) . . ?
C3_18 C4_18 C7_18 123.5(5) . . ?
C5_18 C4_18 C7_18 127.6(4) . . ?
C3_18 C4_18 Al4 71.5(4) . . ?
C5_18 C4_18 Al4 73.2(2) . . ?
C7_18 C4_18 Al4 126.2(3) . . ?
C4_18 C5_18 C1_18 107.7(3) . . ?
C4_18 C5_18 C6_18 127.5(4) . . ?
C1_18 C5_18 C6_18 124.7(4) . . ?
C4_18 C5_18 Al4 69.0(2) . . ?
C1_18 C5_18 Al4 71.87(19) . . ?
C6_18 C5_18 Al4 124.5(2) . . ?
C5_18 C6_18 H6A_18 109.5 . . ?
C5_18 C6_18 H6B_18 109.5 . . ?
H6A_18 C6_18 H6B_18 109.5 . . ?
C5_18 C6_18 H6C_18 109.5 . . ?
H6A_18 C6_18 H6C_18 109.5 . . ?
H6B_18 C6_18 H6C_18 109.5 . . ?
C4_18 C7_18 H7A_18 109.5 . . ?
C4_18 C7_18 H7B_18 109.5 . . ?
H7A_18 C7_18 H7B_18 109.5 . . ?
C4_18 C7_18 H7C_18 109.5 . . ?
H7A_18 C7_18 H7C_18 109.5 . . ?
H7B_18 C7_18 H7C_18 109.5 . . ?
C3_18 C8_18 H8A_18 109.5 . . ?
C3_18 C8_18 H8B_18 109.5 . . ?
H8A_18 C8_18 H8B_18 109.5 . . ?
C3_18 C8_18 H8C_18 109.5 . . ?
H8A_18 C8_18 H8C_18 109.5 . . ?
H8B_18 C8_18 H8C_18 109.5 . . ?
C2_18 C9_18 H9A_18 109.5 . . ?
C2_18 C9_18 H9B_18 109.5 . . ?
H9A_18 C9_18 H9B_18 109.5 . . ?
C2_18 C9_18 H9C_18 109.5 . . ?
H9A_18 C9_18 H9C_18 109.5 . . ?
H9B_18 C9_18 H9C_18 109.5 . . ?
C1_18 C10_18 H10A_18 109.5 . . ?
C1_18 C10_18 H10B_18 109.5 . . ?
H10A_18 C10_18 H10B_18 109.5 . . ?
C1_18 C10_18 H10C_18 109.5 . . ?
H10A_18 C10_18 H10C_18 109.5 . . ?
H10B_18 C10_18 H10C_18 109.5 . . ?
C5_19 C1_19 C2_19 107.76(18) . . ?
C5_19 C1_19 C10_19 126.34(19) . . ?
C2_19 C1_19 C10_19 125.53(18) . . ?
C5_19 C1_19 Al6 71.74(11) . . ?
C2_19 C1_19 Al6 70.94(11) . . ?
C10_19 C1_19 Al6 128.22(14) . . ?
C3_19 C2_19 C1_19 107.90(18) . . ?
C3_19 C2_19 C9_19 126.1(2) . . ?
C1_19 C2_19 C9_19 125.6(2) . . ?
C3_19 C2_19 Al6 71.56(12) . . ?
C1_19 C2_19 Al6 71.15(11) . . ?
C9_19 C2_19 Al6 127.82(15) . . ?
C4_19 C3_19 C2_19 107.89(19) . . ?
C4_19 C3_19 C8_19 125.8(2) . . ?
C2_19 C3_19 C8_19 126.3(2) . . ?
C4_19 C3_19 Al6 71.53(12) . . ?
C2_19 C3_19 Al6 70.78(12) . . ?
C8_19 C3_19 Al6 125.31(17) . . ?
C3_19 C4_19 C5_19 108.55(18) . . ?
C3_19 C4_19 C7_19 126.2(2) . . ?
C5_19 C4_19 C7_19 125.2(2) . . ?
C3_19 C4_19 Al6 71.14(12) . . ?
C5_19 C4_19 Al6 71.38(12) . . ?
C7_19 C4_19 Al6 123.22(16) . . ?
C4_19 C5_19 C1_19 107.89(18) . . ?
C4_19 C5_19 C6_19 125.45(19) . . ?
C1_19 C5_19 C6_19 126.7(2) . . ?
C4_19 C5_19 Al6 71.27(11) . . ?
C1_19 C5_19 Al6 70.68(11) . . ?
C6_19 C5_19 Al6 123.86(15) . . ?
C5_19 C6_19 H6A_19 109.5 . . ?
C5_19 C6_19 H6B_19 109.5 . . ?
H6A_19 C6_19 H6B_19 109.5 . . ?
C5_19 C6_19 H6C_19 109.5 . . ?
H6A_19 C6_19 H6C_19 109.5 . . ?
H6B_19 C6_19 H6C_19 109.5 . . ?
C4_19 C7_19 H7A_19 109.5 . . ?
C4_19 C7_19 H7B_19 109.5 . . ?
H7A_19 C7_19 H7B_19 109.5 . . ?
C4_19 C7_19 H7C_19 109.5 . . ?
H7A_19 C7_19 H7C_19 109.5 . . ?
H7B_19 C7_19 H7C_19 109.5 . . ?
C3_19 C8_19 H8A_19 109.5 . . ?
C3_19 C8_19 H8B_19 109.5 . . ?
H8A_19 C8_19 H8B_19 109.5 . . ?
C3_19 C8_19 H8C_19 109.5 . . ?
H8A_19 C8_19 H8C_19 109.5 . . ?
H8B_19 C8_19 H8C_19 109.5 . . ?
C2_19 C9_19 H9A_19 109.5 . . ?
C2_19 C9_19 H9B_19 109.5 . . ?
H9A_19 C9_19 H9B_19 109.5 . . ?
C2_19 C9_19 H9C_19 109.5 . . ?
H9A_19 C9_19 H9C_19 109.5 . . ?
H9B_19 C9_19 H9C_19 109.5 . . ?
C1_19 C10_19 H10A_19 109.5 . . ?
C1_19 C10_19 H10B_19 109.5 . . ?
H10A_19 C10_19 H10B_19 109.5 . . ?
C1_19 C10_19 H10C_19 109.5 . . ?
H10A_19 C10_19 H10C_19 109.5 . . ?
H10B_19 C10_19 H10C_19 109.5 . . ?
C5_20 C1_20 C2_20 108.5(2) . . ?
C5_20 C1_20 C10_20 127.5(3) . . ?
C2_20 C1_20 C10_20 124.0(3) . . ?
C5_20 C1_20 Al2 70.84(15) . . ?
C2_20 C1_20 Al2 71.91(13) . . ?
C10_20 C1_20 Al2 123.49(19) . . ?
C1_20 C2_20 C3_20 107.3(2) . . ?
C1_20 C2_20 C9_20 125.6(2) . . ?
C3_20 C2_20 C9_20 127.1(2) . . ?
C1_20 C2_20 Al2 71.04(13) . . ?
C3_20 C2_20 Al2 70.68(12) . . ?
C9_20 C2_20 Al2 125.37(18) . . ?
C4_20 C3_20 C2_20 108.8(2) . . ?
C4_20 C3_20 C8_20 123.4(2) . . ?
C2_20 C3_20 C8_20 127.6(2) . . ?
C4_20 C3_20 Al2 70.94(12) . . ?
C2_20 C3_20 Al2 72.05(12) . . ?
C8_20 C3_20 Al2 127.08(15) . . ?
C3_20 C4_20 C5_20 107.1(2) . . ?
C3_20 C4_20 C7_20 124.6(2) . . ?
C5_20 C4_20 C7_20 128.1(2) . . ?
C3_20 C4_20 Al2 71.65(13) . . ?
C5_20 C4_20 Al2 71.22(14) . . ?
C7_20 C4_20 Al2 127.19(18) . . ?
C1_20 C5_20 C4_20 108.3(2) . . ?
C1_20 C5_20 C6_20 127.2(3) . . ?
C4_20 C5_20 C6_20 124.5(3) . . ?
C1_20 C5_20 Al2 71.96(14) . . ?
C4_20 C5_20 Al2 71.11(13) . . ?
C6_20 C5_20 Al2 123.92(19) . . ?
C5_20 C6_20 H6A_20 109.5 . . ?
C5_20 C6_20 H6B_20 109.5 . . ?
H6A_20 C6_20 H6B_20 109.5 . . ?
C5_20 C6_20 H6C_20 109.5 . . ?
H6A_20 C6_20 H6C_20 109.5 . . ?
H6B_20 C6_20 H6C_20 109.5 . . ?
C4_20 C7_20 H7A_20 109.5 . . ?
C4_20 C7_20 H7B_20 109.5 . . ?
H7A_20 C7_20 H7B_20 109.5 . . ?
C4_20 C7_20 H7C_20 109.5 . . ?
H7A_20 C7_20 H7C_20 109.5 . . ?
H7B_20 C7_20 H7C_20 109.5 . . ?
C3_20 C8_20 H8A_20 109.5 . . ?
C3_20 C8_20 H8B_20 109.5 . . ?
H8A_20 C8_20 H8B_20 109.5 . . ?
C3_20 C8_20 H8C_20 109.5 . . ?
H8A_20 C8_20 H8C_20 109.5 . . ?
H8B_20 C8_20 H8C_20 109.5 . . ?
C2_20 C9_20 H9A_20 109.5 . . ?
C2_20 C9_20 H9B_20 109.5 . . ?
H9A_20 C9_20 H9B_20 109.5 . . ?
C2_20 C9_20 H9C_20 109.5 . . ?
H9A_20 C9_20 H9C_20 109.5 . . ?
H9B_20 C9_20 H9C_20 109.5 . . ?
C1_20 C10_20 H10A_20 109.5 . . ?
C1_20 C10_20 H10B_20 109.5 . . ?
H10A_20 C10_20 H10B_20 109.5 . . ?
C1_20 C10_20 H10C_20 109.5 . . ?
H10A_20 C10_20 H10C_20 109.5 . . ?
H10B_20 C10_20 H10C_20 109.5 . . ?
C5_21 C1_21 C2_21 107.87(19) . . ?
C5_21 C1_21 C10_21 125.5(3) . . ?
C2_21 C1_21 C10_21 126.6(3) . . ?
C5_21 C1_21 Al1 71.23(12) . . ?
C2_21 C1_21 Al1 70.99(12) . . ?
C10_21 C1_21 Al1 124.18(19) . . ?
C1_21 C2_21 C3_21 107.78(19) . . ?
C1_21 C2_21 C9_21 126.8(2) . . ?
C3_21 C2_21 C9_21 125.1(2) . . ?
C1_21 C2_21 Al1 71.80(12) . . ?
C3_21 C2_21 Al1 70.78(12) . . ?
C9_21 C2_21 Al1 127.62(16) . . ?
C4_21 C3_21 C2_21 108.27(19) . . ?
C4_21 C3_21 C8_21 126.8(2) . . ?
C2_21 C3_21 C8_21 124.8(2) . . ?
C4_21 C3_21 Al1 71.97(12) . . ?
C2_21 C3_21 Al1 71.75(12) . . ?
C8_21 C3_21 Al1 124.65(15) . . ?
C3_21 C4_21 C5_21 107.86(19) . . ?
C3_21 C4_21 C7_21 126.3(3) . . ?
C5_21 C4_21 C7_21 125.7(3) . . ?
C3_21 C4_21 Al1 70.81(12) . . ?
C5_21 C4_21 Al1 71.52(13) . . ?
C7_21 C4_21 Al1 126.02(17) . . ?
C1_21 C5_21 C4_21 108.23(19) . . ?
C1_21 C5_21 C6_21 126.1(3) . . ?
C4_21 C5_21 C6_21 125.7(3) . . ?
C1_21 C5_21 Al1 71.64(13) . . ?
C4_21 C5_21 Al1 71.28(12) . . ?
C6_21 C5_21 Al1 124.39(18) . . ?
C5_21 C6_21 H6A_21 109.5 . . ?
C5_21 C6_21 H6B_21 109.5 . . ?
H6A_21 C6_21 H6B_21 109.5 . . ?
C5_21 C6_21 H6C_21 109.5 . . ?
H6A_21 C6_21 H6C_21 109.5 . . ?
H6B_21 C6_21 H6C_21 109.5 . . ?
C4_21 C7_21 H7A_21 109.5 . . ?
C4_21 C7_21 H7B_21 109.5 . . ?
H7A_21 C7_21 H7B_21 109.5 . . ?
C4_21 C7_21 H7C_21 109.5 . . ?
H7A_21 C7_21 H7C_21 109.5 . . ?
H7B_21 C7_21 H7C_21 109.5 . . ?
C3_21 C8_21 H8A_21 109.5 . . ?
C3_21 C8_21 H8B_21 109.5 . . ?
H8A_21 C8_21 H8B_21 109.5 . . ?
C3_21 C8_21 H8C_21 109.5 . . ?
H8A_21 C8_21 H8C_21 109.5 . . ?
H8B_21 C8_21 H8C_21 109.5 . . ?
C2_21 C9_21 H9A_21 109.5 . . ?
C2_21 C9_21 H9B_21 109.5 . . ?
H9A_21 C9_21 H9B_21 109.5 . . ?
C2_21 C9_21 H9C_21 109.5 . . ?
H9A_21 C9_21 H9C_21 109.5 . . ?
H9B_21 C9_21 H9C_21 109.5 . . ?
C1_21 C10_21 H10A_21 109.5 . . ?
C1_21 C10_21 H10B_21 109.5 . . ?
H10A_21 C10_21 H10B_21 109.5 . . ?
C1_21 C10_21 H10C_21 109.5 . . ?
H10A_21 C10_21 H10C_21 109.5 . . ?
H10B_21 C10_21 H10C_21 109.5 . . ?
C2_22 C1_22 C5_22 107.8(2) . . ?
C2_22 C1_22 C10_22 124.9(2) . . ?
C5_22 C1_22 C10_22 126.9(2) . . ?
C2_22 C1_22 Al3 70.87(12) . . ?
C5_22 C1_22 Al3 71.98(12) . . ?
C10_22 C1_22 Al3 128.25(16) . . ?
C1_22 C2_22 C3_22 107.44(19) . . ?
C1_22 C2_22 C9_22 125.9(2) . . ?
C3_22 C2_22 C9_22 126.6(2) . . ?
C1_22 C2_22 Al3 71.59(12) . . ?
C3_22 C2_22 Al3 71.70(12) . . ?
C9_22 C2_22 Al3 124.24(15) . . ?
C4_22 C3_22 C2_22 108.7(2) . . ?
C4_22 C3_22 C8_22 124.6(2) . . ?
C2_22 C3_22 C8_22 126.8(2) . . ?
C4_22 C3_22 Al3 72.04(13) . . ?
C2_22 C3_22 Al3 70.67(11) . . ?
C8_22 C3_22 Al3 124.50(16) . . ?
C5_22 C4_22 C3_22 107.9(2) . . ?
C5_22 C4_22 C7_22 127.9(2) . . ?
C3_22 C4_22 C7_22 124.2(2) . . ?
C5_22 C4_22 Al3 71.59(13) . . ?
C3_22 C4_22 Al3 70.88(12) . . ?
C7_22 C4_22 Al3 123.17(16) . . ?
C4_22 C5_22 C1_22 108.1(2) . . ?
C4_22 C5_22 C6_22 126.3(3) . . ?
C1_22 C5_22 C6_22 125.5(3) . . ?
C4_22 C5_22 Al3 71.50(13) . . ?
C1_22 C5_22 Al3 70.44(12) . . ?
C6_22 C5_22 Al3 126.45(16) . . ?
C5_22 C6_22 H6A_22 109.5 . . ?
C5_22 C6_22 H6B_22 109.5 . . ?
H6A_22 C6_22 H6B_22 109.5 . . ?
C5_22 C6_22 H6C_22 109.5 . . ?
H6A_22 C6_22 H6C_22 109.5 . . ?
H6B_22 C6_22 H6C_22 109.5 . . ?
C4_22 C7_22 H7A_22 109.5 . . ?
C4_22 C7_22 H7B_22 109.5 . . ?
H7A_22 C7_22 H7B_22 109.5 . . ?
C4_22 C7_22 H7C_22 109.5 . . ?
H7A_22 C7_22 H7C_22 109.5 . . ?
H7B_22 C7_22 H7C_22 109.5 . . ?
C3_22 C8_22 H8A_22 109.5 . . ?
C3_22 C8_22 H8B_22 109.5 . . ?
H8A_22 C8_22 H8B_22 109.5 . . ?
C3_22 C8_22 H8C_22 109.5 . . ?
H8A_22 C8_22 H8C_22 109.5 . . ?
H8B_22 C8_22 H8C_22 109.5 . . ?
C2_22 C9_22 H9A_22 109.5 . . ?
C2_22 C9_22 H9B_22 109.5 . . ?
H9A_22 C9_22 H9B_22 109.5 . . ?
C2_22 C9_22 H9C_22 109.5 . . ?
H9A_22 C9_22 H9C_22 109.5 . . ?
H9B_22 C9_22 H9C_22 109.5 . . ?
C1_22 C10_22 H10A_22 109.5 . . ?
C1_22 C10_22 H10B_22 109.5 . . ?
H10A_22 C10_22 H10B_22 109.5 . . ?
C1_22 C10_22 H10C_22 109.5 . . ?
H10A_22 C10_22 H10C_22 109.5 . . ?
H10B_22 C10_22 H10C_22 109.5 . . ?
C2_23 C1_23 C5_23 107.9(2) . . ?
C2_23 C1_23 C10_23 125.7(3) . . ?
C5_23 C1_23 C10_23 126.4(3) . . ?
C2_23 C1_23 Al8 72.02(16) . . ?
C5_23 C1_23 Al8 70.47(19) . . ?
C10_23 C1_23 Al8 123.5(2) . . ?
C1_23 C2_23 C3_23 108.7(2) . . ?
C1_23 C2_23 C9_23 125.1(3) . . ?
C3_23 C2_23 C9_23 126.1(3) . . ?
C1_23 C2_23 Al8 71.19(16) . . ?
C3_23 C2_23 Al8 70.59(15) . . ?
C9_23 C2_23 Al8 125.39(19) . . ?
C2_23 C3_23 C4_23 107.4(2) . . ?
C2_23 C3_23 C8_23 127.0(3) . . ?
C4_23 C3_23 C8_23 125.2(3) . . ?
C2_23 C3_23 Al8 72.41(15) . . ?
C4_23 C3_23 Al8 69.87(16) . . ?
C8_23 C3_23 Al8 128.5(2) . . ?
C5_23 C4_23 C3_23 107.6(2) . . ?
C5_23 C4_23 C7_23 126.5(3) . . ?
C3_23 C4_23 C7_23 125.8(3) . . ?
C5_23 C4_23 Al8 71.95(17) . . ?
C3_23 C4_23 Al8 72.06(16) . . ?
C7_23 C4_23 Al8 124.8(2) . . ?
C4_23 C5_23 C1_23 108.4(3) . . ?
C4_23 C5_23 C6_23 127.1(3) . . ?
C1_23 C5_23 C6_23 124.6(3) . . ?
C4_23 C5_23 Al8 70.49(17) . . ?
C1_23 C5_23 Al8 72.24(19) . . ?
C6_23 C5_23 Al8 124.3(3) . . ?
C5_23 C6_23 H6A_23 109.5 . . ?
C5_23 C6_23 H6B_23 109.5 . . ?
H6A_23 C6_23 H6B_23 109.5 . . ?
C5_23 C6_23 H6C_23 109.5 . . ?
H6A_23 C6_23 H6C_23 109.5 . . ?
H6B_23 C6_23 H6C_23 109.5 . . ?
C4_23 C7_23 H7A_23 109.5 . . ?
C4_23 C7_23 H7B_23 109.5 . . ?
H7A_23 C7_23 H7B_23 109.5 . . ?
C4_23 C7_23 H7C_23 109.5 . . ?
H7A_23 C7_23 H7C_23 109.5 . . ?
H7B_23 C7_23 H7C_23 109.5 . . ?
C3_23 C8_23 H8A_23 109.5 . . ?
C3_23 C8_23 H8B_23 109.5 . . ?
H8A_23 C8_23 H8B_23 109.5 . . ?
C3_23 C8_23 H8C_23 109.5 . . ?
H8A_23 C8_23 H8C_23 109.5 . . ?
H8B_23 C8_23 H8C_23 109.5 . . ?
C2_23 C9_23 H9A_23 109.5 . . ?
C2_23 C9_23 H9B_23 109.5 . . ?
H9A_23 C9_23 H9B_23 109.5 . . ?
C2_23 C9_23 H9C_23 109.5 . . ?
H9A_23 C9_23 H9C_23 109.5 . . ?
H9B_23 C9_23 H9C_23 109.5 . . ?
C1_23 C10_23 H10A_23 109.5 . . ?
C1_23 C10_23 H10B_23 109.5 . . ?
H10A_23 C10_23 H10B_23 109.5 . . ?
C1_23 C10_23 H10C_23 109.5 . . ?
H10A_23 C10_23 H10C_23 109.5 . . ?
H10B_23 C10_23 H10C_23 109.5 . . ?
C5_24 C1_24 C2_24 108.04(19) . . ?
C5_24 C1_24 C10_24 125.1(2) . . ?
C2_24 C1_24 C10_24 126.9(2) . . ?
C5_24 C1_24 Al7 71.80(12) . . ?
C2_24 C1_24 Al7 70.66(12) . . ?
C10_24 C1_24 Al7 124.27(16) . . ?
C3_24 C2_24 C1_24 107.84(19) . . ?
C3_24 C2_24 C9_24 125.8(2) . . ?
C1_24 C2_24 C9_24 126.4(2) . . ?
C3_24 C2_24 Al7 71.83(12) . . ?
C1_24 C2_24 Al7 71.74(12) . . ?
C9_24 C2_24 Al7 124.12(16) . . ?
C2_24 C3_24 C4_24 107.89(19) . . ?
C2_24 C3_24 C8_24 125.6(3) . . ?
C4_24 C3_24 C8_24 126.2(3) . . ?
C2_24 C3_24 Al7 70.67(12) . . ?
C4_24 C3_24 Al7 71.82(12) . . ?
C8_24 C3_24 Al7 127.77(17) . . ?
C5_24 C4_24 C3_24 108.08(19) . . ?
C5_24 C4_24 C7_24 125.5(2) . . ?
C3_24 C4_24 C7_24 126.4(2) . . ?
C5_24 C4_24 Al7 71.40(12) . . ?
C3_24 C4_24 Al7 70.76(12) . . ?
C7_24 C4_24 Al7 124.83(17) . . ?
C4_24 C5_24 C1_24 108.14(18) . . ?
C4_24 C5_24 C6_24 126.5(2) . . ?
C1_24 C5_24 C6_24 125.3(2) . . ?
C4_24 C5_24 Al7 71.64(12) . . ?
C1_24 C5_24 Al7 70.91(11) . . ?
C6_24 C5_24 Al7 125.32(15) . . ?
C5_24 C6_24 H6A_24 109.5 . . ?
C5_24 C6_24 H6B_24 109.5 . . ?
H6A_24 C6_24 H6B_24 109.5 . . ?
C5_24 C6_24 H6C_24 109.5 . . ?
H6A_24 C6_24 H6C_24 109.5 . . ?
H6B_24 C6_24 H6C_24 109.5 . . ?
C4_24 C7_24 H7A_24 109.5 . . ?
C4_24 C7_24 H7B_24 109.5 . . ?
H7A_24 C7_24 H7B_24 109.5 . . ?
C4_24 C7_24 H7C_24 109.5 . . ?
H7A_24 C7_24 H7C_24 109.5 . . ?
H7B_24 C7_24 H7C_24 109.5 . . ?
C3_24 C8_24 H8A_24 109.5 . . ?
C3_24 C8_24 H8B_24 109.5 . . ?
H8A_24 C8_24 H8B_24 109.5 . . ?
C3_24 C8_24 H8C_24 109.5 . . ?
H8A_24 C8_24 H8C_24 109.5 . . ?
H8B_24 C8_24 H8C_24 109.5 . . ?
C2_24 C9_24 H9A_24 109.5 . . ?
C2_24 C9_24 H9B_24 109.5 . . ?
H9A_24 C9_24 H9B_24 109.5 . . ?
C2_24 C9_24 H9C_24 109.5 . . ?
H9A_24 C9_24 H9C_24 109.5 . . ?
H9B_24 C9_24 H9C_24 109.5 . . ?
C1_24 C10_24 H10A_24 109.5 . . ?
C1_24 C10_24 H10B_24 109.5 . . ?
H10A_24 C10_24 H10B_24 109.5 . . ?
C1_24 C10_24 H10C_24 109.5 . . ?
H10A_24 C10_24 H10C_24 109.5 . . ?
H10B_24 C10_24 H10C_24 109.5 . . ?
C2_25 C1_25 C5_25 108.49(17) . . ?
C2_25 C1_25 C10_25 125.8(2) . . ?
C5_25 C1_25 C10_25 125.6(2) . . ?
C2_25 C1_25 Al9 71.86(11) . . ?
C5_25 C1_25 Al9 71.03(11) . . ?
C10_25 C1_25 Al9 125.76(14) . . ?
C1_25 C2_25 C3_25 107.65(17) . . ?
C1_25 C2_25 C9_25 125.60(19) . . ?
C3_25 C2_25 C9_25 126.7(2) . . ?
C1_25 C2_25 Al9 70.76(11) . . ?
C3_25 C2_25 Al9 70.67(11) . . ?
C9_25 C2_25 Al9 126.27(15) . . ?
C4_25 C3_25 C2_25 108.11(17) . . ?
C4_25 C3_25 C8_25 124.67(18) . . ?
C2_25 C3_25 C8_25 126.74(19) . . ?
C4_25 C3_25 Al9 70.69(11) . . ?
C2_25 C3_25 Al9 71.86(11) . . ?
C8_25 C3_25 Al9 129.30(15) . . ?
C5_25 C4_25 C3_25 108.06(17) . . ?
C5_25 C4_25 C7_25 126.9(2) . . ?
C3_25 C4_25 C7_25 124.78(19) . . ?
C5_25 C4_25 Al9 71.46(11) . . ?
C3_25 C4_25 Al9 71.61(11) . . ?
C7_25 C4_25 Al9 126.82(15) . . ?
C1_25 C5_25 C4_25 107.69(18) . . ?
C1_25 C5_25 C6_25 125.58(18) . . ?
C4_25 C5_25 C6_25 126.71(19) . . ?
C1_25 C5_25 Al9 71.39(11) . . ?
C4_25 C5_25 Al9 70.82(11) . . ?
C6_25 C5_25 Al9 124.37(14) . . ?
C5_25 C6_25 H6A_25 109.5 . . ?
C5_25 C6_25 H6B_25 109.5 . . ?
H6A_25 C6_25 H6B_25 109.5 . . ?
C5_25 C6_25 H6C_25 109.5 . . ?
H6A_25 C6_25 H6C_25 109.5 . . ?
H6B_25 C6_25 H6C_25 109.5 . . ?
C4_25 C7_25 H7A_25 109.5 . . ?
C4_25 C7_25 H7B_25 109.5 . . ?
H7A_25 C7_25 H7B_25 109.5 . . ?
C4_25 C7_25 H7C_25 109.5 . . ?
H7A_25 C7_25 H7C_25 109.5 . . ?
H7B_25 C7_25 H7C_25 109.5 . . ?
C3_25 C8_25 H8A_25 109.5 . . ?
C3_25 C8_25 H8B_25 109.5 . . ?
H8A_25 C8_25 H8B_25 109.5 . . ?
C3_25 C8_25 H8C_25 109.5 . . ?
H8A_25 C8_25 H8C_25 109.5 . . ?
H8B_25 C8_25 H8C_25 109.5 . . ?
C2_25 C9_25 H9A_25 109.5 . . ?
C2_25 C9_25 H9B_25 109.5 . . ?
H9A_25 C9_25 H9B_25 109.5 . . ?
C2_25 C9_25 H9C_25 109.5 . . ?
H9A_25 C9_25 H9C_25 109.5 . . ?
H9B_25 C9_25 H9C_25 109.5 . . ?
C1_25 C10_25 H10A_25 109.5 . . ?
C1_25 C10_25 H10B_25 109.5 . . ?
H10A_25 C10_25 H10B_25 109.5 . . ?
C1_25 C10_25 H10C_25 109.5 . . ?
H10A_25 C10_25 H10C_25 109.5 . . ?
H10B_25 C10_25 H10C_25 109.5 . . ?
C2_26 C1_26 C5_26 107.6(5) . . ?
C2_26 C1_26 C10_26 128.0(5) . . ?
C5_26 C1_26 C10_26 124.3(5) . . ?
C2_26 C1_26 Al12 71.6(4) . . ?
C5_26 C1_26 Al12 70.7(5) . . ?
C10_26 C1_26 Al12 123.7(5) . . ?
C1_26 C2_26 C3_26 108.5(5) . . ?
C1_26 C2_26 C9_26 124.8(6) . . ?
C3_26 C2_26 C9_26 126.6(6) . . ?
C1_26 C2_26 Al12 71.4(4) . . ?
C3_26 C2_26 Al12 71.2(4) . . ?
C9_26 C2_26 Al12 126.5(6) . . ?
C4_26 C3_26 C2_26 107.7(6) . . ?
C4_26 C3_26 C8_26 125.9(6) . . ?
C2_26 C3_26 C8_26 125.8(6) . . ?
C4_26 C3_26 Al12 71.2(7) . . ?
C2_26 C3_26 Al12 71.4(4) . . ?
C8_26 C3_26 Al12 129.9(6) . . ?
C5_26 C4_26 C3_26 107.9(6) . . ?
C5_26 C4_26 C7_26 127.4(6) . . ?
C3_26 C4_26 C7_26 124.6(6) . . ?
C5_26 C4_26 Al12 71.0(7) . . ?
C3_26 C4_26 Al12 71.4(6) . . ?
C7_26 C4_26 Al12 125.8(11) . . ?
C4_26 C5_26 C1_26 108.4(5) . . ?
C4_26 C5_26 C6_26 126.5(6) . . ?
C1_26 C5_26 C6_26 125.1(5) . . ?
C4_26 C5_26 Al12 71.7(8) . . ?
C1_26 C5_26 Al12 71.7(5) . . ?
C6_26 C5_26 Al12 120.8(7) . . ?
C5_26 C6_26 H6A_26 109.5 . . ?
C5_26 C6_26 H6B_26 109.5 . . ?
H6A_26 C6_26 H6B_26 109.5 . . ?
C5_26 C6_26 H6C_26 109.5 . . ?
H6A_26 C6_26 H6C_26 109.5 . . ?
H6B_26 C6_26 H6C_26 109.5 . . ?
C4_26 C7_26 H7A_26 109.5 . . ?
C4_26 C7_26 H7B_26 109.5 . . ?
H7A_26 C7_26 H7B_26 109.5 . . ?
C4_26 C7_26 H7C_26 109.5 . . ?
H7A_26 C7_26 H7C_26 109.5 . . ?
H7B_26 C7_26 H7C_26 109.5 . . ?
C3_26 C8_26 H8A_26 109.5 . . ?
C3_26 C8_26 H8B_26 109.5 . . ?
H8A_26 C8_26 H8B_26 109.5 . . ?
C3_26 C8_26 H8C_26 109.5 . . ?
H8A_26 C8_26 H8C_26 109.5 . . ?
H8B_26 C8_26 H8C_26 109.5 . . ?
C2_26 C9_26 H9A_26 109.5 . . ?
C2_26 C9_26 H9B_26 109.5 . . ?
H9A_26 C9_26 H9B_26 109.5 . . ?
C2_26 C9_26 H9C_26 109.5 . . ?
H9A_26 C9_26 H9C_26 109.5 . . ?
H9B_26 C9_26 H9C_26 109.5 . . ?
C1_26 C10_26 H10A_26 109.5 . . ?
C1_26 C10_26 H10B_26 109.5 . . ?
H10A_26 C10_26 H10B_26 109.5 . . ?
C1_26 C10_26 H10C_26 109.5 . . ?
H10A_26 C10_26 H10C_26 109.5 . . ?
H10B_26 C10_26 H10C_26 109.5 . . ?
C2_27 C1_27 C5_27 107.9(2) . . ?
C2_27 C1_27 C10_27 125.8(2) . . ?
C5_27 C1_27 C10_27 126.0(3) . . ?
C2_27 C1_27 Al11 70.62(12) . . ?
C5_27 C1_27 Al11 72.25(13) . . ?
C10_27 C1_27 Al11 127.21(17) . . ?
C3_27 C2_27 C1_27 108.19(19) . . ?
C3_27 C2_27 C9_27 126.1(2) . . ?
C1_27 C2_27 C9_27 125.7(2) . . ?
C3_27 C2_27 Al11 71.96(12) . . ?
C1_27 C2_27 Al11 71.63(12) . . ?
C9_27 C2_27 Al11 124.10(16) . . ?
C2_27 C3_27 C4_27 107.7(2) . . ?
C2_27 C3_27 C8_27 126.9(2) . . ?
C4_27 C3_27 C8_27 125.3(2) . . ?
C2_27 C3_27 Al11 70.42(12) . . ?
C4_27 C3_27 Al11 71.91(12) . . ?
C8_27 C3_27 Al11 125.13(17) . . ?
C5_27 C4_27 C3_27 108.46(19) . . ?
C5_27 C4_27 C7_27 127.3(2) . . ?
C3_27 C4_27 C7_27 124.3(2) . . ?
C5_27 C4_27 Al11 71.66(12) . . ?
C3_27 C4_27 Al11 70.64(12) . . ?
C7_27 C4_27 Al11 122.67(17) . . ?
C4_27 C5_27 C1_27 107.7(2) . . ?
C4_27 C5_27 C6_27 125.8(2) . . ?
C1_27 C5_27 C6_27 126.4(2) . . ?
C4_27 C5_27 Al11 71.34(13) . . ?
C1_27 C5_27 Al11 70.17(12) . . ?
C6_27 C5_27 Al11 123.60(17) . . ?
C5_27 C6_27 H6A_27 109.5 . . ?
C5_27 C6_27 H6B_27 109.5 . . ?
H6A_27 C6_27 H6B_27 109.5 . . ?
C5_27 C6_27 H6C_27 109.5 . . ?
H6A_27 C6_27 H6C_27 109.5 . . ?
H6B_27 C6_27 H6C_27 109.5 . . ?
C4_27 C7_27 H7A_27 109.5 . . ?
C4_27 C7_27 H7B_27 109.5 . . ?
H7A_27 C7_27 H7B_27 109.5 . . ?
C4_27 C7_27 H7C_27 109.5 . . ?
H7A_27 C7_27 H7C_27 109.5 . . ?
H7B_27 C7_27 H7C_27 109.5 . . ?
C3_27 C8_27 H8A_27 109.5 . . ?
C3_27 C8_27 H8B_27 109.5 . . ?
H8A_27 C8_27 H8B_27 109.5 . . ?
C3_27 C8_27 H8C_27 109.5 . . ?
H8A_27 C8_27 H8C_27 109.5 . . ?
H8B_27 C8_27 H8C_27 109.5 . . ?
C2_27 C9_27 H9A_27 109.5 . . ?
C2_27 C9_27 H9B_27 109.5 . . ?
H9A_27 C9_27 H9B_27 109.5 . . ?
C2_27 C9_27 H9C_27 109.5 . . ?
H9A_27 C9_27 H9C_27 109.5 . . ?
H9B_27 C9_27 H9C_27 109.5 . . ?
C1_27 C10_27 H10A_27 109.5 . . ?
C1_27 C10_27 H10B_27 109.5 . . ?
H10A_27 C10_27 H10B_27 109.5 . . ?
C1_27 C10_27 H10C_27 109.5 . . ?
H10A_27 C10_27 H10C_27 109.5 . . ?
H10B_27 C10_27 H10C_27 109.5 . . ?
C1_29 O1_29 Al13 146.2(13) . . ?
O1_29 C1_29 C2_29 109.2(9) . . ?
O1_29 C1_29 C4_29 108.4(10) . . ?
C2_29 C1_29 C4_29 110.5(7) . . ?
O1_29 C1_29 C3_29 112.5(8) . . ?
C2_29 C1_29 C3_29 107.5(6) . . ?
C4_29 C1_29 C3_29 108.8(6) . . ?
F2_29 C2_29 F3_29 114.7(10) . . ?
F2_29 C2_29 F1_29 107.4(8) . . ?
F3_29 C2_29 F1_29 103.4(9) . . ?
F2_29 C2_29 C1_29 111.4(7) . . ?
F3_29 C2_29 C1_29 110.0(9) . . ?
F1_29 C2_29 C1_29 109.4(7) . . ?
F5_29 C3_29 F6_29 107.6(6) . . ?
F5_29 C3_29 F4_29 107.0(6) . . ?
F6_29 C3_29 F4_29 108.2(6) . . ?
F5_29 C3_29 C1_29 111.7(5) . . ?
F6_29 C3_29 C1_29 111.8(6) . . ?
F4_29 C3_29 C1_29 110.3(6) . . ?
F7_29 C4_29 F9_29 106.2(8) . . ?
F7_29 C4_29 F8_29 108.0(10) . . ?
F9_29 C4_29 F8_29 109.0(9) . . ?
F7_29 C4_29 C1_29 111.3(8) . . ?
F9_29 C4_29 C1_29 110.5(7) . . ?
F8_29 C4_29 C1_29 111.7(8) . . ?
C1_30 O1_30 Al13 157.6(15) . . ?
O1_30 C1_30 C4_30 110.1(11) . . ?
O1_30 C1_30 C2_30 108.4(12) . . ?
C4_30 C1_30 C2_30 111.4(9) . . ?
O1_30 C1_30 C3_30 109.1(12) . . ?
C4_30 C1_30 C3_30 108.1(8) . . ?
C2_30 C1_30 C3_30 109.7(9) . . ?
F2_30 C2_30 F1_30 105.7(11) . . ?
F2_30 C2_30 F3_30 108.5(11) . . ?
F1_30 C2_30 F3_30 108.5(11) . . ?
F2_30 C2_30 C1_30 112.0(10) . . ?
F1_30 C2_30 C1_30 110.2(10) . . ?
F3_30 C2_30 C1_30 111.6(10) . . ?
F4_30 C3_30 F6_30 107.4(10) . . ?
F4_30 C3_30 F5_30 107.5(10) . . ?
F6_30 C3_30 F5_30 107.1(10) . . ?
F4_30 C3_30 C1_30 112.2(10) . . ?
F6_30 C3_30 C1_30 111.6(10) . . ?
F5_30 C3_30 C1_30 110.8(9) . . ?
F7_30 C4_30 F9_30 109.2(11) . . ?
F7_30 C4_30 F8_30 105.3(14) . . ?
F9_30 C4_30 F8_30 107.0(13) . . ?
F7_30 C4_30 C1_30 112.1(9) . . ?
F9_30 C4_30 C1_30 112.8(10) . . ?
F8_30 C4_30 C1_30 110.1(12) . . ?
C1_31 O1_31 Al13 147.5(11) . . ?
O1_31 C1_31 C3_31 110.7(9) . . ?
O1_31 C1_31 C2_31 107.4(8) . . ?
C3_31 C1_31 C2_31 108.6(7) . . ?
O1_31 C1_31 C4_31 110.0(9) . . ?
C3_31 C1_31 C4_31 109.5(7) . . ?
C2_31 C1_31 C4_31 110.6(7) . . ?
F2_31 C2_31 F3_31 109.4(8) . . ?
F2_31 C2_31 F1_31 106.5(8) . . ?
F3_31 C2_31 F1_31 110.2(8) . . ?
F2_31 C2_31 C1_31 111.3(8) . . ?
F3_31 C2_31 C1_31 109.9(7) . . ?
F1_31 C2_31 C1_31 109.5(7) . . ?
F5_31 C3_31 F4_31 104.2(8) . . ?
F5_31 C3_31 F6_31 109.6(8) . . ?
F4_31 C3_31 F6_31 108.4(8) . . ?
F5_31 C3_31 C1_31 111.3(7) . . ?
F4_31 C3_31 C1_31 110.6(7) . . ?
F6_31 C3_31 C1_31 112.3(7) . . ?
F9_31 C4_31 F7_31 105.6(9) . . ?
F9_31 C4_31 F8_31 110.1(10) . . ?
F7_31 C4_31 F8_31 112.7(10) . . ?
F9_31 C4_31 C1_31 110.5(9) . . ?
F7_31 C4_31 C1_31 109.3(8) . . ?
F8_31 C4_31 C1_31 108.6(8) . . ?
C1_32 O1_32 Al16 146.7(15) . . ?
O1_32 C1_32 C3_32 111.3(11) . . ?
O1_32 C1_32 C4_32 105.5(10) . . ?
C3_32 C1_32 C4_32 109.8(6) . . ?
O1_32 C1_32 C2_32 111.2(11) . . ?
C3_32 C1_32 C2_32 109.5(6) . . ?
C4_32 C1_32 C2_32 109.4(6) . . ?
F3_32 C2_32 F1_32 107.8(8) . . ?
F3_32 C2_32 F2_32 108.2(9) . . ?
F1_32 C2_32 F2_32 106.7(6) . . ?
F3_32 C2_32 C1_32 110.9(9) . . ?
F1_32 C2_32 C1_32 111.4(5) . . ?
F2_32 C2_32 C1_32 111.7(6) . . ?
F4_32 C3_32 F5_32 107.5(9) . . ?
F4_32 C3_32 F6_32 107.1(11) . . ?
F5_32 C3_32 F6_32 107.3(7) . . ?
F4_32 C3_32 C1_32 111.3(10) . . ?
F5_32 C3_32 C1_32 111.0(5) . . ?
F6_32 C3_32 C1_32 112.3(7) . . ?
F9_32 C4_32 F7_32 108.0(9) . . ?
F9_32 C4_32 F8_32 109.0(12) . . ?
F7_32 C4_32 F8_32 106.6(6) . . ?
F9_32 C4_32 C1_32 109.6(10) . . ?
F7_32 C4_32 C1_32 110.8(5) . . ?
F8_32 C4_32 C1_32 112.7(8) . . ?
C1_33 O1_33 Al16 148(2) . . ?
O1_33 C1_33 C2_33 109.2(14) . . ?
O1_33 C1_33 C3_33 110.9(14) . . ?
C2_33 C1_33 C3_33 110.3(7) . . ?
O1_33 C1_33 C4_33 108.4(13) . . ?
C2_33 C1_33 C4_33 109.5(7) . . ?
C3_33 C1_33 C4_33 108.4(7) . . ?
F1_33 C2_33 F3_33 109.9(8) . . ?
F1_33 C2_33 F2_33 109.2(7) . . ?
F3_33 C2_33 F2_33 105.0(9) . . ?
F1_33 C2_33 C1_33 111.0(6) . . ?
F3_33 C2_33 C1_33 109.1(9) . . ?
F2_33 C2_33 C1_33 112.3(8) . . ?
F6_33 C3_33 F4_33 108.0(12) . . ?
F6_33 C3_33 F5_33 105.3(11) . . ?
F4_33 C3_33 F5_33 110.7(7) . . ?
F6_33 C3_33 C1_33 112.3(11) . . ?
F4_33 C3_33 C1_33 109.2(9) . . ?
F5_33 C3_33 C1_33 111.3(7) . . ?
F9_33 C4_33 F7_33 100.8(7) . . ?
F9_33 C4_33 F8_33 110.1(10) . . ?
F7_33 C4_33 F8_33 109.5(8) . . ?
F9_33 C4_33 C1_33 113.7(8) . . ?
F7_33 C4_33 C1_33 111.5(6) . . ?
F8_33 C4_33 C1_33 110.8(9) . . ?
C1_34 O1_34 Al14 150.9(12) . . ?
O1_34 C1_34 C4_34 111.6(11) . . ?
O1_34 C1_34 C2_34 108.3(11) . . ?
C4_34 C1_34 C2_34 109.8(11) . . ?
O1_34 C1_34 C3_34 108.3(12) . . ?
C4_34 C1_34 C3_34 110.1(11) . . ?
C2_34 C1_34 C3_34 108.8(12) . . ?
F2_34 C2_34 F1_34 112.2(18) . . ?
F2_34 C2_34 F3_34 107.7(14) . . ?
F1_34 C2_34 F3_34 100.9(16) . . ?
F2_34 C2_34 C1_34 112.1(13) . . ?
F1_34 C2_34 C1_34 112.7(17) . . ?
F3_34 C2_34 C1_34 110.6(12) . . ?
F6_34 C3_34 F5_34 108.1(16) . . ?
F6_34 C3_34 F4_34 107.0(18) . . ?
F5_34 C3_34 F4_34 107.3(16) . . ?
F6_34 C3_34 C1_34 111.5(16) . . ?
F5_34 C3_34 C1_34 111.5(13) . . ?
F4_34 C3_34 C1_34 111.2(15) . . ?
F9_34 C4_34 F8_34 108.6(13) . . ?
F9_34 C4_34 F7_34 105.2(13) . . ?
F8_34 C4_34 F7_34 106.3(13) . . ?
F9_34 C4_34 C1_34 110.7(11) . . ?
F8_34 C4_34 C1_34 113.7(12) . . ?
F7_34 C4_34 C1_34 111.8(12) . . ?
C1_35 O1_35 Al14 150.3(12) . . ?
O1_35 C1_35 C4_35 112.0(12) . . ?
O1_35 C1_35 C3_35 107.6(11) . . ?
C4_35 C1_35 C3_35 109.9(12) . . ?
O1_35 C1_35 C2_35 109.2(11) . . ?
C4_35 C1_35 C2_35 108.7(11) . . ?
C3_35 C1_35 C2_35 109.4(11) . . ?
F1_35 C2_35 F2_35 105.8(13) . . ?
F1_35 C2_35 F3_35 108.9(14) . . ?
F2_35 C2_35 F3_35 110.1(14) . . ?
F1_35 C2_35 C1_35 110.6(12) . . ?
F2_35 C2_35 C1_35 112.5(13) . . ?
F3_35 C2_35 C1_35 108.9(11) . . ?
F6_35 C3_35 F4_35 106.9(15) . . ?
F6_35 C3_35 F5_35 107.4(17) . . ?
F4_35 C3_35 F5_35 110.9(16) . . ?
F6_35 C3_35 C1_35 114.1(16) . . ?
F4_35 C3_35 C1_35 110.8(12) . . ?
F5_35 C3_35 C1_35 106.6(15) . . ?
F9_35 C4_35 F7_35 107.8(16) . . ?
F9_35 C4_35 F8_35 106.9(18) . . ?
F7_35 C4_35 F8_35 105.4(18) . . ?
F9_35 C4_35 C1_35 112.5(15) . . ?
F7_35 C4_35 C1_35 111.3(15) . . ?
F8_35 C4_35 C1_35 112.6(17) . . ?
C1_36 O1_36 Al13 150.6(15) . . ?
O1_36 C1_36 C4_36 110.3(13) . . ?
O1_36 C1_36 C2_36 108.3(12) . . ?
C4_36 C1_36 C2_36 109.6(11) . . ?
O1_36 C1_36 C3_36 112.3(13) . . ?
C4_36 C1_36 C3_36 107.3(11) . . ?
C2_36 C1_36 C3_36 109.0(11) . . ?
F2_36 C2_36 F1_36 111.9(14) . . ?
F2_36 C2_36 F3_36 103.8(13) . . ?
F1_36 C2_36 F3_36 112.9(14) . . ?
F2_36 C2_36 C1_36 110.6(12) . . ?
F1_36 C2_36 C1_36 108.5(12) . . ?
F3_36 C2_36 C1_36 109.0(11) . . ?
F5_36 C3_36 F6_36 112.5(14) . . ?
F5_36 C3_36 F4_36 111.2(14) . . ?
F6_36 C3_36 F4_36 106.4(13) . . ?
F5_36 C3_36 C1_36 105.1(12) . . ?
F6_36 C3_36 C1_36 111.0(12) . . ?
F4_36 C3_36 C1_36 110.8(11) . . ?
F9_36 C4_36 F8_36 109.3(17) . . ?
F9_36 C4_36 F7_36 110.2(16) . . ?
F8_36 C4_36 F7_36 107.8(16) . . ?
F9_36 C4_36 C1_36 109.6(14) . . ?
F8_36 C4_36 C1_36 110.9(15) . . ?
F7_36 C4_36 C1_36 108.9(14) . . ?
C5_37 C1_37 C2_37 108.3(8) . . ?
C5_37 C1_37 C10_37 124.0(9) . . ?
C2_37 C1_37 C10_37 127.6(9) . . ?
C5_37 C1_37 Al4 68.6(10) . . ?
C2_37 C1_37 Al4 68.8(5) . . ?
C10_37 C1_37 Al4 129.0(6) . . ?
C3_37 C2_37 C1_37 108.4(7) . . ?
C3_37 C2_37 C9_37 128.5(10) . . ?
C1_37 C2_37 C9_37 123.1(10) . . ?
C3_37 C2_37 Al4 66.3(4) . . ?
C1_37 C2_37 Al4 76.8(5) . . ?
C9_37 C2_37 Al4 124.0(7) . . ?
C2_37 C3_37 C4_37 107.2(8) . . ?
C2_37 C3_37 C8_37 128.3(11) . . ?
C4_37 C3_37 C8_37 124.4(11) . . ?
C2_37 C3_37 Al4 77.7(4) . . ?
C4_37 C3_37 Al4 73.2(11) . . ?
C8_37 C3_37 Al4 117.0(8) . . ?
C5_37 C4_37 C3_37 108.4(9) . . ?
C5_37 C4_37 C7_37 124.1(13) . . ?
C3_37 C4_37 C7_37 127.0(13) . . ?
C5_37 C4_37 Al4 75.5(11) . . ?
C3_37 C4_37 Al4 69.2(9) . . ?
C7_37 C4_37 Al4 115.0(18) . . ?
C1_37 C5_37 C4_37 107.3(9) . . ?
C1_37 C5_37 C6_37 124.0(11) . . ?
C4_37 C5_37 C6_37 127.9(12) . . ?
C1_37 C5_37 Al4 77.0(9) . . ?
C4_37 C5_37 Al4 68.6(11) . . ?
C6_37 C5_37 Al4 128.1(15) . . ?
C5_37 C6_37 H6A_37 109.5 . . ?
C5_37 C6_37 H6B_37 109.5 . . ?
H6A_37 C6_37 H6B_37 109.5 . . ?
C5_37 C6_37 H6C_37 109.5 . . ?
H6A_37 C6_37 H6C_37 109.5 . . ?
H6B_37 C6_37 H6C_37 109.5 . . ?
C4_37 C7_37 H7A_37 109.5 . . ?
C4_37 C7_37 H7B_37 109.5 . . ?
H7A_37 C7_37 H7B_37 109.5 . . ?
C4_37 C7_37 H7C_37 109.5 . . ?
H7A_37 C7_37 H7C_37 109.5 . . ?
H7B_37 C7_37 H7C_37 109.5 . . ?
C3_37 C8_37 H8A_37 109.5 . . ?
C3_37 C8_37 H8B_37 109.5 . . ?
H8A_37 C8_37 H8B_37 109.5 . . ?
C3_37 C8_37 H8C_37 109.5 . . ?
H8A_37 C8_37 H8C_37 109.5 . . ?
H8B_37 C8_37 H8C_37 109.5 . . ?
C2_37 C9_37 H9A_37 109.5 . . ?
C2_37 C9_37 H9B_37 109.5 . . ?
H9A_37 C9_37 H9B_37 109.5 . . ?
C2_37 C9_37 H9C_37 109.5 . . ?
H9A_37 C9_37 H9C_37 109.5 . . ?
H9B_37 C9_37 H9C_37 109.5 . . ?
C1_37 C10_37 H10A_37 109.5 . . ?
C1_37 C10_37 H10B_37 109.5 . . ?
H10A_37 C10_37 H10B_37 109.5 . . ?
C1_37 C10_37 H10C_37 109.5 . . ?
H10A_37 C10_37 H10C_37 109.5 . . ?
H10B_37 C10_37 H10C_37 109.5 . . ?
C1_39 O1_39 Al15 156(2) . . ?
O1_39 C1_39 C4_39 109.7(15) . . ?
O1_39 C1_39 C2_39 109.7(15) . . ?
C4_39 C1_39 C2_39 111.8(11) . . ?
O1_39 C1_39 C3_39 108.4(14) . . ?
C4_39 C1_39 C3_39 106.7(10) . . ?
C2_39 C1_39 C3_39 110.4(11) . . ?
F1_39 C2_39 F3_39 109.4(16) . . ?
F1_39 C2_39 F2_39 104.9(14) . . ?
F3_39 C2_39 F2_39 107.1(18) . . ?
F1_39 C2_39 C1_39 111.5(11) . . ?
F3_39 C2_39 C1_39 112.0(15) . . ?
F2_39 C2_39 C1_39 111.7(16) . . ?
F4_39 C3_39 F6_39 109.9(16) . . ?
F4_39 C3_39 F5_39 103.8(15) . . ?
F6_39 C3_39 F5_39 104.0(12) . . ?
F4_39 C3_39 C1_39 113.7(15) . . ?
F6_39 C3_39 C1_39 114.2(12) . . ?
F5_39 C3_39 C1_39 110.3(11) . . ?
F9_39 C4_39 F8_39 110.1(15) . . ?
F9_39 C4_39 F7_39 101.7(16) . . ?
F8_39 C4_39 F7_39 106.9(16) . . ?
F9_39 C4_39 C1_39 116.4(14) . . ?
F8_39 C4_39 C1_39 111.4(12) . . ?
F7_39 C4_39 C1_39 109.5(14) . . ?
C5_41 C1_41 C2_41 108.4(5) . . ?
C5_41 C1_41 C10_41 127.7(5) . . ?
C2_41 C1_41 C10_41 123.8(5) . . ?
C5_41 C1_41 Al10 69.8(4) . . ?
C2_41 C1_41 Al10 70.9(3) . . ?
C10_41 C1_41 Al10 128.6(4) . . ?
C3_41 C2_41 C1_41 108.5(5) . . ?
C3_41 C2_41 C9_41 123.6(6) . . ?
C1_41 C2_41 C9_41 128.0(6) . . ?
C3_41 C2_41 Al10 69.4(3) . . ?
C1_41 C2_41 Al10 71.2(3) . . ?
C9_41 C2_41 Al10 126.6(4) . . ?
C2_41 C3_41 C4_41 106.7(4) . . ?
C2_41 C3_41 C8_41 126.2(7) . . ?
C4_41 C3_41 C8_41 127.0(7) . . ?
C2_41 C3_41 Al10 72.5(2) . . ?
C4_41 C3_41 Al10 69.9(3) . . ?
C8_41 C3_41 Al10 123.1(4) . . ?
C5_41 C4_41 C3_41 109.3(4) . . ?
C5_41 C4_41 C7_41 125.8(7) . . ?
C3_41 C4_41 C7_41 124.9(6) . . ?
C5_41 C4_41 Al10 71.9(4) . . ?
C3_41 C4_41 Al10 71.1(3) . . ?
C7_41 C4_41 Al10 122.7(4) . . ?
C4_41 C5_41 C1_41 107.1(5) . . ?
C4_41 C5_41 C6_41 130.7(6) . . ?
C1_41 C5_41 C6_41 122.1(5) . . ?
C4_41 C5_41 Al10 69.7(4) . . ?
C1_41 C5_41 Al10 72.2(3) . . ?
C6_41 C5_41 Al10 125.7(5) . . ?
C5_41 C6_41 H6A_41 109.5 . . ?
C5_41 C6_41 H6B_41 109.5 . . ?
H6A_41 C6_41 H6B_41 109.5 . . ?
C5_41 C6_41 H6C_41 109.5 . . ?
H6A_41 C6_41 H6C_41 109.5 . . ?
H6B_41 C6_41 H6C_41 109.5 . . ?
C4_41 C7_41 H7A_41 109.5 . . ?
C4_41 C7_41 H7B_41 109.5 . . ?
H7A_41 C7_41 H7B_41 109.5 . . ?
C4_41 C7_41 H7C_41 109.5 . . ?
H7A_41 C7_41 H7C_41 109.5 . . ?
H7B_41 C7_41 H7C_41 109.5 . . ?
C3_41 C8_41 H8A_41 109.5 . . ?
C3_41 C8_41 H8B_41 109.5 . . ?
H8A_41 C8_41 H8B_41 109.5 . . ?
C3_41 C8_41 H8C_41 109.5 . . ?
H8A_41 C8_41 H8C_41 109.5 . . ?
H8B_41 C8_41 H8C_41 109.5 . . ?
C2_41 C9_41 H9A_41 109.5 . . ?
C2_41 C9_41 H9B_41 109.5 . . ?
H9A_41 C9_41 H9B_41 109.5 . . ?
C2_41 C9_41 H9C_41 109.5 . . ?
H9A_41 C9_41 H9C_41 109.5 . . ?
H9B_41 C9_41 H9C_41 109.5 . . ?
C1_41 C10_41 H10A_41 109.5 . . ?
C1_41 C10_41 H10B_41 109.5 . . ?
H10A_41 C10_41 H10B_41 109.5 . . ?
C1_41 C10_41 H10C_41 109.5 . . ?
H10A_41 C10_41 H10C_41 109.5 . . ?
H10B_41 C10_41 H10C_41 109.5 . . ?
C5_38 C1_38 C2_38 106.0(7) . . ?
C5_38 C1_38 C10_38 122.8(7) . . ?
C2_38 C1_38 C10_38 131.2(7) . . ?
C5_38 C1_38 Al10 72.8(4) . . ?
C2_38 C1_38 Al10 69.0(4) . . ?
C10_38 C1_38 Al10 123.7(6) . . ?
C3_38 C2_38 C1_38 109.9(7) . . ?
C3_38 C2_38 C9_38 127.2(9) . . ?
C1_38 C2_38 C9_38 122.9(9) . . ?
C3_38 C2_38 Al10 71.0(4) . . ?
C1_38 C2_38 Al10 74.7(4) . . ?
C9_38 C2_38 Al10 123.6(6) . . ?
C2_38 C3_38 C4_38 107.0(6) . . ?
C2_38 C3_38 C8_38 127.8(10) . . ?
C4_38 C3_38 C8_38 124.9(10) . . ?
C2_38 C3_38 Al10 72.5(4) . . ?
C4_38 C3_38 Al10 73.2(4) . . ?
C8_38 C3_38 Al10 124.1(6) . . ?
C5_38 C4_38 C3_38 107.9(6) . . ?
C5_38 C4_38 C7_38 125.5(8) . . ?
C3_38 C4_38 C7_38 126.6(8) . . ?
C5_38 C4_38 Al10 74.6(4) . . ?
C3_38 C4_38 Al10 70.0(4) . . ?
C7_38 C4_38 Al10 122.0(5) . . ?
C1_38 C5_38 C4_38 109.2(6) . . ?
C1_38 C5_38 C6_38 127.1(7) . . ?
C4_38 C5_38 C6_38 123.7(7) . . ?
C1_38 C5_38 Al10 71.9(5) . . ?
C4_38 C5_38 Al10 69.7(4) . . ?
C6_38 C5_38 Al10 124.3(4) . . ?
C5_38 C6_38 H6A_38 109.5 . . ?
C5_38 C6_38 H6B_38 109.5 . . ?
H6A_38 C6_38 H6B_38 109.5 . . ?
C5_38 C6_38 H6C_38 109.5 . . ?
H6A_38 C6_38 H6C_38 109.5 . . ?
H6B_38 C6_38 H6C_38 109.5 . . ?
C4_38 C7_38 H7A_38 109.5 . . ?
C4_38 C7_38 H7B_38 109.5 . . ?
H7A_38 C7_38 H7B_38 109.5 . . ?
C4_38 C7_38 H7C_38 109.5 . . ?
H7A_38 C7_38 H7C_38 109.5 . . ?
H7B_38 C7_38 H7C_38 109.5 . . ?
C3_38 C8_38 H8A_38 109.5 . . ?
C3_38 C8_38 H8B_38 109.5 . . ?
H8A_38 C8_38 H8B_38 109.5 . . ?
C3_38 C8_38 H8C_38 109.5 . . ?
H8A_38 C8_38 H8C_38 109.5 . . ?
H8B_38 C8_38 H8C_38 109.5 . . ?
C2_38 C9_38 H9A_38 109.5 . . ?
C2_38 C9_38 H9B_38 109.5 . . ?
H9A_38 C9_38 H9B_38 109.5 . . ?
C2_38 C9_38 H9C_38 109.5 . . ?
H9A_38 C9_38 H9C_38 109.5 . . ?
H9B_38 C9_38 H9C_38 109.5 . . ?
C1_38 C10_38 H10A_38 109.5 . . ?
C1_38 C10_38 H10B_38 109.5 . . ?
H10A_38 C10_38 H10B_38 109.5 . . ?
C1_38 C10_38 H10C_38 109.5 . . ?
H10A_38 C10_38 H10C_38 109.5 . . ?
H10B_38 C10_38 H10C_38 109.5 . . ?
C1_28 O1_28 Al13 151.2(15) . . ?
O1_28 C1_28 C3_28 108.9(12) . . ?
O1_28 C1_28 C4_28 109.4(13) . . ?
C3_28 C1_28 C4_28 109.3(11) . . ?
O1_28 C1_28 C2_28 109.9(13) . . ?
C3_28 C1_28 C2_28 108.8(10) . . ?
C4_28 C1_28 C2_28 110.5(11) . . ?
F2_28 C2_28 F1_28 107.2(13) . . ?
F2_28 C2_28 F3_28 111.7(13) . . ?
F1_28 C2_28 F3_28 108.5(14) . . ?
F2_28 C2_28 C1_28 110.9(12) . . ?
F1_28 C2_28 C1_28 109.3(11) . . ?
F3_28 C2_28 C1_28 109.1(12) . . ?
F4_28 C3_28 F6_28 107.5(13) . . ?
F4_28 C3_28 F5_28 111.3(14) . . ?
F6_28 C3_28 F5_28 106.6(13) . . ?
F4_28 C3_28 C1_28 110.9(12) . . ?
F6_28 C3_28 C1_28 110.9(12) . . ?
F5_28 C3_28 C1_28 109.6(12) . . ?
F8_28 C4_28 F9_28 104.7(14) . . ?
F8_28 C4_28 F7_28 107.0(15) . . ?
F9_28 C4_28 F7_28 109.6(15) . . ?
F8_28 C4_28 C1_28 113.0(13) . . ?
F9_28 C4_28 C1_28 112.3(14) . . ?
F7_28 C4_28 C1_28 110.0(14) . . ?
C2_40 C1_40 C5_40 109.6(8) . . ?
C2_40 C1_40 C10_40 125.2(8) . . ?
C5_40 C1_40 C10_40 125.2(8) . . ?
C2_40 C1_40 Al12 73.1(5) . . ?
C5_40 C1_40 Al12 70.2(9) . . ?
C10_40 C1_40 Al12 121.5(8) . . ?
C1_40 C2_40 C3_40 107.0(8) . . ?
C1_40 C2_40 C9_40 128.5(8) . . ?
C3_40 C2_40 C9_40 124.4(8) . . ?
C1_40 C2_40 Al12 70.2(5) . . ?
C3_40 C2_40 Al12 71.3(5) . . ?
C9_40 C2_40 Al12 125.5(8) . . ?
C4_40 C3_40 C2_40 108.1(8) . . ?
C4_40 C3_40 C8_40 124.2(9) . . ?
C2_40 C3_40 C8_40 127.5(9) . . ?
C4_40 C3_40 Al12 69.0(11) . . ?
C2_40 C3_40 Al12 72.0(5) . . ?
C8_40 C3_40 Al12 129.0(10) . . ?
C3_40 C4_40 C5_40 108.6(9) . . ?
C3_40 C4_40 C7_40 126.5(9) . . ?
C5_40 C4_40 C7_40 124.4(9) . . ?
C3_40 C4_40 Al12 73.9(10) . . ?
C5_40 C4_40 Al12 71.3(12) . . ?
C7_40 C4_40 Al12 126.4(17) . . ?
C1_40 C5_40 C4_40 106.7(8) . . ?
C1_40 C5_40 C6_40 124.8(8) . . ?
C4_40 C5_40 C6_40 128.5(9) . . ?
C1_40 C5_40 Al12 72.4(8) . . ?
C4_40 C5_40 Al12 70.9(13) . . ?
C6_40 C5_40 Al12 123.2(12) . . ?
C5_40 C6_40 H6A_40 109.5 . . ?
C5_40 C6_40 H6B_40 109.5 . . ?
H6A_40 C6_40 H6B_40 109.5 . . ?
C5_40 C6_40 H6C_40 109.5 . . ?
H6A_40 C6_40 H6C_40 109.5 . . ?
H6B_40 C6_40 H6C_40 109.5 . . ?
C4_40 C7_40 H7A_40 109.5 . . ?
C4_40 C7_40 H7B_40 109.5 . . ?
H7A_40 C7_40 H7B_40 109.5 . . ?
C4_40 C7_40 H7C_40 109.5 . . ?
H7A_40 C7_40 H7C_40 109.5 . . ?
H7B_40 C7_40 H7C_40 109.5 . . ?
C3_40 C8_40 H8A_40 109.5 . . ?
C3_40 C8_40 H8B_40 109.5 . . ?
H8A_40 C8_40 H8B_40 109.5 . . ?
C3_40 C8_40 H8C_40 109.5 . . ?
H8A_40 C8_40 H8C_40 109.5 . . ?
H8B_40 C8_40 H8C_40 109.5 . . ?
C2_40 C9_40 H9A_40 109.5 . . ?
C2_40 C9_40 H9B_40 109.5 . . ?
H9A_40 C9_40 H9B_40 109.5 . . ?
C2_40 C9_40 H9C_40 109.5 . . ?
H9A_40 C9_40 H9C_40 109.5 . . ?
H9B_40 C9_40 H9C_40 109.5 . . ?
C1_40 C10_40 H10A_40 109.5 . . ?
C1_40 C10_40 H10B_40 109.5 . . ?
H10A_40 C10_40 H10B_40 109.5 . . ?
C1_40 C10_40 H10C_40 109.5 . . ?
H10A_40 C10_40 H10C_40 109.5 . . ?
H10B_40 C10_40 H10C_40 109.5 . . ?
C2_42 C1_42 C5_42 109.0(11) . . ?
C2_42 C1_42 C10_42 124.3(16) . . ?
C5_42 C1_42 C10_42 126.6(16) . . ?
C2_42 C1_42 Al8 77.2(8) . . ?
C5_42 C1_42 Al8 68.6(11) . . ?
C10_42 C1_42 Al8 122.4(15) . . ?
C3_42 C2_42 C1_42 107.5(11) . . ?
C3_42 C2_42 C9_42 125.8(13) . . ?
C1_42 C2_42 C9_42 126.7(13) . . ?
C3_42 C2_42 Al8 72.0(7) . . ?
C1_42 C2_42 Al8 66.1(8) . . ?
C9_42 C2_42 Al8 128.1(12) . . ?
C2_42 C3_42 C4_42 107.8(10) . . ?
C2_42 C3_42 C8_42 123.9(13) . . ?
C4_42 C3_42 C8_42 128.2(13) . . ?
C2_42 C3_42 Al8 72.3(7) . . ?
C4_42 C3_42 Al8 65.7(9) . . ?
C8_42 C3_42 Al8 131.0(10) . . ?
C5_42 C4_42 C3_42 109.2(10) . . ?
C5_42 C4_42 C7_42 124.2(14) . . ?
C3_42 C4_42 C7_42 126.6(14) . . ?
C5_42 C4_42 Al8 69.1(11) . . ?
C3_42 C4_42 Al8 77.5(9) . . ?
C7_42 C4_42 Al8 121.3(13) . . ?
C4_42 C5_42 C1_42 106.4(10) . . ?
C4_42 C5_42 C6_42 129.0(15) . . ?
C1_42 C5_42 C6_42 124.5(14) . . ?
C4_42 C5_42 Al8 72.1(11) . . ?
C1_42 C5_42 Al8 72.6(12) . . ?
C6_42 C5_42 Al8 118.0(15) . . ?
C5_42 C6_42 H6A_42 109.5 . . ?
C5_42 C6_42 H6B_42 109.5 . . ?
H6A_42 C6_42 H6B_42 109.5 . . ?
C5_42 C6_42 H6C_42 109.5 . . ?
H6A_42 C6_42 H6C_42 109.5 . . ?
H6B_42 C6_42 H6C_42 109.5 . . ?
C4_42 C7_42 H7A_42 109.5 . . ?
C4_42 C7_42 H7B_42 109.5 . . ?
H7A_42 C7_42 H7B_42 109.5 . . ?
C4_42 C7_42 H7C_42 109.5 . . ?
H7A_42 C7_42 H7C_42 109.5 . . ?
H7B_42 C7_42 H7C_42 109.5 . . ?
C3_42 C8_42 H8A_42 109.5 . . ?
C3_42 C8_42 H8B_42 109.5 . . ?
H8A_42 C8_42 H8B_42 109.5 . . ?
C3_42 C8_42 H8C_42 109.5 . . ?
H8A_42 C8_42 H8C_42 109.5 . . ?
H8B_42 C8_42 H8C_42 109.5 . . ?
C2_42 C9_42 H9A_42 109.5 . . ?
C2_42 C9_42 H9B_42 109.5 . . ?
H9A_42 C9_42 H9B_42 109.5 . . ?
C2_42 C9_42 H9C_42 109.5 . . ?
H9A_42 C9_42 H9C_42 109.5 . . ?
H9B_42 C9_42 H9C_42 109.5 . . ?
C1_42 C10_42 H10A_42 109.5 . . ?
C1_42 C10_42 H10B_42 109.5 . . ?
H10A_42 C10_42 H10B_42 109.5 . . ?
C1_42 C10_42 H10C_42 109.5 . . ?
H10A_42 C10_42 H10C_42 109.5 . . ?
H10B_42 C10_42 H10C_42 109.5 . . ?

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

data_mo_IK_PD537A_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2194403'
loop_
_audit_author_name
_audit_author_address
'Philipp Dabringhaus'
;University of Freiburg
Germany
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V107 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C55 H66 Al4 F36 Ga N3 O4'
_chemical_formula_moiety         'C16 Al F36 O4, C9 H21 Ga N3, 3(C10 H15 Al)'
_chemical_formula_weight         1694.57
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.181(7)
_cell_length_b                   21.399(6)
_cell_length_c                   21.691(5)
_cell_angle_alpha                117.464(12)
_cell_angle_beta                 90.245(14)
_cell_angle_gamma                90.863(16)
_cell_volume                     7075(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5010
_cell_measurement_theta_min      2.2195
_cell_measurement_theta_max      26.3175
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'layering a solution of the complex in 1,2-difluorobenzene with n-pentane'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664579
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_process_details   
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            28962
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_theta_min         1.579
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             28962
_reflns_number_gt                19856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       
'Bruker BIS V6.2.15 Patch 4/2021-03-15 && APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+29.0408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         28962
_refine_ls_number_parameters     2783
_refine_ls_number_restraints     39668
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1716
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.00102
_twin_individual_twin_matrix_12  0.00052
_twin_individual_twin_matrix_13  1.00002
_twin_individual_twin_matrix_21  -1.00019
_twin_individual_twin_matrix_22  -0.00037
_twin_individual_twin_matrix_23  -0.03697
_twin_individual_twin_matrix_31  0.00037
_twin_individual_twin_matrix_32  -0.99983
_twin_individual_twin_matrix_33  -0.01095

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_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
Ga1 Ga 0.74273(5) 0.73906(4) 0.61815(4) 0.02046(17) Uani 1 1 d . . . . .
Ga2 Ga 1.25413(5) 0.26853(4) -0.11447(4) 0.02272(18) Uani 1 1 d . . . . .
Al1 Al 0.75648(13) 0.80354(10) 0.75993(9) 0.0164(4) Uani 1 1 d . . . . .
Al2 Al 0.66524(14) 0.86275(12) 0.69485(12) 0.0211(5) Uani 1 1 d . . . . .
Al3 Al 0.82895(14) 0.86167(12) 0.68429(11) 0.0210(5) Uani 1 1 d . . . . .
Al4 Al 1.17024(14) 0.14482(12) -0.18878(12) 0.0216(5) Uani 1 1 d . . . . .
Al5 Al 1.26074(14) 0.20353(10) -0.25599(9) 0.0203(4) Uani 1 1 d . . . . .
Al6 Al 1.33491(14) 0.14696(13) -0.18008(12) 0.0243(5) Uani 1 1 d . . . . .
Al7 Al 0.75102(14) 0.32496(10) 0.16933(11) 0.0261(5) Uani 1 1 d . . . . .
Al8 Al 0.23243(15) 0.67360(11) 0.34797(10) 0.0243(5) Uani 1 1 d . . . . .
N1 N 0.6560(4) 0.6425(3) 0.5643(3) 0.0237(14) Uani 1 1 d . . . . .
N2 N 1.2570(4) 0.2976(3) 0.0025(3) 0.0294(14) Uani 1 1 d . . . . .
C1 C 0.5970(5) 0.6477(5) 0.6138(5) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.553825 0.614910 0.589483 0.055 Uiso 1 1 calc R U . . .
H1B H 0.577731 0.695887 0.636978 0.055 Uiso 1 1 calc R U . . .
H1C H 0.619553 0.635724 0.648545 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6211(5) 0.6518(5) 0.5070(4) 0.035(2) Uani 1 1 d . . . . .
H2A H 0.588694 0.694334 0.526397 0.042 Uiso 1 1 calc R U . . .
H2B H 0.586829 0.610695 0.478668 0.042 Uiso 1 1 calc R U . . .
N3 N 0.7424(4) 0.7113(3) 0.5020(2) 0.0208(12) Uani 1 1 d . . . . .
N4 N 0.8220(4) 0.6427(3) 0.5685(3) 0.0220(13) Uani 1 1 d . . . . .
N5 N 1.1719(4) 0.3642(4) -0.0635(4) 0.0324(17) Uani 1 1 d . . . . .
N6 N 1.3393(4) 0.3662(4) -0.0643(4) 0.0316(16) Uani 1 1 d . . . . .
C3 C 0.6833(5) 0.6592(4) 0.4608(4) 0.0300(18) Uani 1 1 d . . . . .
H3A H 0.707995 0.613177 0.433303 0.036 Uiso 1 1 calc R U . . .
H3B H 0.658705 0.673508 0.427982 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8231(5) 0.6876(4) 0.4807(4) 0.032(2) Uani 1 1 d . . . . .
H4A H 0.860349 0.727137 0.506019 0.039 Uiso 1 1 calc R U . . .
H4B H 0.828717 0.671833 0.430294 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7314(5) 0.7772(4) 0.4973(4) 0.0287(18) Uani 1 1 d . . . . .
H5A H 0.743821 0.769498 0.450310 0.043 Uiso 1 1 calc R U . . .
H5B H 0.765916 0.814163 0.530994 0.043 Uiso 1 1 calc R U . . .
H5C H 0.677173 0.791661 0.507505 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8409(5) 0.6267(5) 0.4969(5) 0.042(2) Uani 1 1 d . . . . .
H6A H 0.810776 0.584362 0.464434 0.051 Uiso 1 1 calc R U . . .
H6B H 0.896884 0.615831 0.489135 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8929(5) 0.6588(5) 0.6129(5) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.926330 0.617583 0.594819 0.054 Uiso 1 1 calc R U . . .
H7B H 0.877931 0.670767 0.660540 0.054 Uiso 1 1 calc R U . . .
H7C H 0.921278 0.698775 0.612638 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7760(5) 0.5862(4) 0.5737(4) 0.0333(19) Uani 1 1 d . . . . .
H8A H 0.769007 0.598746 0.623304 0.040 Uiso 1 1 calc R U . . .
H8B H 0.805140 0.541734 0.551851 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6977(5) 0.5749(4) 0.5390(5) 0.0345(19) Uani 1 1 d . . . . .
H9A H 0.704244 0.554187 0.488074 0.041 Uiso 1 1 calc R U . . .
H9B H 0.666365 0.541340 0.548764 0.041 Uiso 1 1 calc R U . . .
C10 C 1.1111(5) 0.3583(6) -0.1140(5) 0.043(2) Uani 1 1 d . . . . .
H10A H 1.134655 0.365077 -0.151643 0.065 Uiso 1 1 calc R U . . .
H10B H 1.072091 0.394400 -0.090765 0.065 Uiso 1 1 calc R U . . .
H10C H 1.086194 0.311517 -0.133271 0.065 Uiso 1 1 calc R U . . .
C11 C 1.1358(5) 0.3547(5) -0.0067(5) 0.040(2) Uani 1 1 d . . . . .
H11A H 1.102453 0.311595 -0.026914 0.048 Uiso 1 1 calc R U . . .
H11B H 1.102064 0.395225 0.020253 0.048 Uiso 1 1 calc R U . . .
C12 C 1.1957(6) 0.3487(5) 0.0417(4) 0.042(2) Uani 1 1 d . . . . .
H12A H 1.220130 0.395545 0.070726 0.051 Uiso 1 1 calc R U . . .
H12B H 1.169387 0.333316 0.073113 0.051 Uiso 1 1 calc R U . . .
C13 C 1.3376(6) 0.3238(5) 0.0240(5) 0.039(2) Uani 1 1 d . . . . .
H13A H 1.373968 0.284754 -0.000222 0.047 Uiso 1 1 calc R U . . .
H13B H 1.343689 0.340313 0.074567 0.047 Uiso 1 1 calc R U . . .
C14 C 1.3584(6) 0.3836(5) 0.0078(4) 0.039(2) Uani 1 1 d . . . . .
H14A H 1.329925 0.426162 0.039451 0.047 Uiso 1 1 calc R U . . .
H14B H 1.414840 0.394496 0.016168 0.047 Uiso 1 1 calc R U . . .
C15 C 1.4088(5) 0.3505(5) -0.1062(5) 0.041(2) Uani 1 1 d . . . . .
H15A H 1.393956 0.330549 -0.155363 0.062 Uiso 1 1 calc R U . . .
H15B H 1.439910 0.316455 -0.098781 0.062 Uiso 1 1 calc R U . . .
H15C H 1.439612 0.393895 -0.092656 0.062 Uiso 1 1 calc R U . . .
C16 C 1.2941(6) 0.4226(5) -0.0694(5) 0.042(2) Uani 1 1 d . . . . .
H16A H 1.324067 0.467557 -0.046205 0.051 Uiso 1 1 calc R U . . .
H16B H 1.288005 0.410754 -0.119067 0.051 Uiso 1 1 calc R U . . .
C17 C 1.2427(6) 0.2313(4) 0.0069(4) 0.035(2) Uani 1 1 d . . . . .
H17A H 1.189357 0.214301 -0.008646 0.052 Uiso 1 1 calc R U . . .
H17B H 1.249855 0.240017 0.055045 0.052 Uiso 1 1 calc R U . . .
H17C H 1.279485 0.195700 -0.022919 0.052 Uiso 1 1 calc R U . . .
C18 C 1.2157(6) 0.4327(5) -0.0378(4) 0.043(2) Uani 1 1 d . . . . .
H18A H 1.185856 0.465214 -0.049406 0.051 Uiso 1 1 calc R U . . .
H18B H 1.221321 0.454409 0.013367 0.051 Uiso 1 1 calc R U . . .
O1_1 O 0.1373(4) 0.6447(3) 0.3521(4) 0.0338(13) Uani 0.867(5) 1 d D U P A 1
C1_1 C 0.0900(5) 0.5970(4) 0.3583(4) 0.0338(10) Uani 0.867(5) 1 d D U P A 1
C2_1 C 0.1008(5) 0.6002(5) 0.4311(4) 0.0412(13) Uani 0.867(5) 1 d D U P A 1
F1_1 F 0.1638(4) 0.5677(4) 0.4341(5) 0.0515(17) Uani 0.867(5) 1 d D U P A 1
F2_1 F 0.0398(4) 0.5706(4) 0.4469(4) 0.0553(16) Uani 0.867(5) 1 d D U P A 1
F3_1 F 0.1063(5) 0.6662(4) 0.4807(3) 0.0617(18) Uani 0.867(5) 1 d D U P A 1
C3_1 C 0.0054(5) 0.6155(4) 0.3506(5) 0.0399(12) Uani 0.867(5) 1 d D U P A 1
F4_1 F -0.0006(4) 0.6293(4) 0.2970(3) 0.0502(14) Uani 0.867(5) 1 d D U P A 1
F5_1 F -0.0164(3) 0.6731(3) 0.4063(3) 0.0446(13) Uani 0.867(5) 1 d D U P A 1
F6_1 F -0.0461(3) 0.5648(3) 0.3403(3) 0.0502(14) Uani 0.867(5) 1 d D U P A 1
C4_1 C 0.1071(5) 0.5201(4) 0.3014(5) 0.0452(14) Uani 0.867(5) 1 d D U P A 1
F7_1 F 0.0778(6) 0.5085(4) 0.2403(4) 0.0651(19) Uani 0.867(5) 1 d D U P A 1
F8_1 F 0.0751(4) 0.4727(3) 0.3167(4) 0.0629(17) Uani 0.867(5) 1 d D U P A 1
F9_1 F 0.1828(4) 0.5107(3) 0.2940(4) 0.0553(15) Uani 0.867(5) 1 d D U P A 1
O1_2 O 0.2379(9) 0.7629(5) 0.3815(6) 0.042(2) Uani 0.590(7) 1 d D U P A 1
C1_2 C 0.2244(7) 0.8284(6) 0.4355(6) 0.0546(15) Uani 0.590(7) 1 d D U P A 1
C2_2 C 0.2861(8) 0.8744(6) 0.4219(7) 0.063(2) Uani 0.590(7) 1 d D U P A 1
F1_2 F 0.2652(8) 0.8862(6) 0.3693(6) 0.071(2) Uani 0.590(7) 1 d D U P A 1
F2_2 F 0.3007(9) 0.9353(6) 0.4778(7) 0.094(3) Uani 0.590(7) 1 d D U P A 1
F3_2 F 0.3531(7) 0.8400(7) 0.4056(8) 0.077(3) Uani 0.590(7) 1 d D U P A 1
C3_2 C 0.2412(8) 0.8315(6) 0.5068(6) 0.0593(18) Uani 0.590(7) 1 d D U P A 1
F4_2 F 0.2025(7) 0.7774(5) 0.5076(4) 0.054(2) Uani 0.590(7) 1 d D U P A 1
F5_2 F 0.3158(6) 0.8270(6) 0.5182(5) 0.067(2) Uani 0.590(7) 1 d D U P A 1
F6_2 F 0.2153(9) 0.8907(6) 0.5591(6) 0.089(3) Uani 0.590(7) 1 d D U P A 1
C4_2 C 0.1430(8) 0.8556(7) 0.4347(8) 0.068(2) Uani 0.590(7) 1 d D U P A 1
F7_2 F 0.0885(9) 0.8281(7) 0.4602(8) 0.080(3) Uani 0.590(7) 1 d D U P A 1
F8_2 F 0.1408(8) 0.9252(5) 0.4690(8) 0.092(3) Uani 0.590(7) 1 d D U P A 1
F9_2 F 0.1183(8) 0.8380(6) 0.3709(6) 0.077(3) Uani 0.590(7) 1 d D U P A 1
O1_3 O 0.2997(8) 0.6495(10) 0.3900(12) 0.042(2) Uani 0.500(6) 1 d D U P A 1
C1_3 C 0.3632(8) 0.6179(6) 0.3965(6) 0.0365(14) Uani 0.500(6) 1 d D U P A 1
C2_3 C 0.4338(7) 0.6523(7) 0.3793(7) 0.0437(18) Uani 0.500(6) 1 d D U P A 1
F1_3 F 0.4368(7) 0.6323(7) 0.3115(5) 0.045(2) Uani 0.500(6) 1 d D U P A 1
F2_3 F 0.5006(6) 0.6306(7) 0.3913(6) 0.051(2) Uani 0.500(6) 1 d D U P A 1
F3_3 F 0.4291(8) 0.7218(6) 0.4115(7) 0.059(3) Uani 0.500(6) 1 d D U P A 1
C3_3 C 0.3716(8) 0.6266(7) 0.4704(6) 0.0414(18) Uani 0.500(6) 1 d D U P A 1
F4_3 F 0.3065(8) 0.6109(8) 0.4935(9) 0.045(3) Uani 0.500(6) 1 d D U P A 1
F5_3 F 0.3903(9) 0.6926(6) 0.5163(6) 0.059(3) Uani 0.500(6) 1 d D U P A 1
F6_3 F 0.4280(7) 0.5866(7) 0.4763(6) 0.060(2) Uani 0.500(6) 1 d D U P A 1
C4_3 C 0.3598(8) 0.5369(7) 0.3448(7) 0.0475(19) Uani 0.500(6) 1 d D U P A 1
F7_3 F 0.3038(9) 0.5068(9) 0.3641(9) 0.056(3) Uani 0.500(6) 1 d D U P A 1
F8_3 F 0.4271(7) 0.5074(7) 0.3370(7) 0.068(3) Uani 0.500(6) 1 d D U P A 1
F9_3 F 0.3387(8) 0.5274(6) 0.2816(5) 0.057(3) Uani 0.500(6) 1 d D U P A 1
O1_4 O 0.2597(16) 0.6375(14) 0.2642(9) 0.0687(16) Uani 0.492(7) 1 d D U P A 1
C1_4 C 0.2602(8) 0.6346(7) 0.1999(7) 0.0702(13) Uani 0.492(7) 1 d D U P A 1
C2_4 C 0.1811(9) 0.6048(8) 0.1626(7) 0.0705(16) Uani 0.492(7) 1 d D U P A 1
F1_4 F 0.1751(9) 0.5358(7) 0.1449(6) 0.075(2) Uani 0.492(7) 1 d D U P A 1
F2_4 F 0.1700(9) 0.6087(8) 0.1038(5) 0.074(2) Uani 0.492(7) 1 d D U P A 1
F3_4 F 0.1221(8) 0.6360(9) 0.2036(6) 0.074(2) Uani 0.492(7) 1 d D U P A 1
C3_4 C 0.2786(9) 0.7069(8) 0.2028(7) 0.0728(15) Uani 0.492(7) 1 d D U P A 1
F4_4 F 0.3345(9) 0.7404(8) 0.2493(7) 0.077(2) Uani 0.492(7) 1 d D U P A 1
F5_4 F 0.2153(9) 0.7468(8) 0.2223(7) 0.081(2) Uani 0.492(7) 1 d D U P A 1
F6_4 F 0.2982(9) 0.6985(8) 0.1398(6) 0.0754(19) Uani 0.492(7) 1 d D U P A 1
C4_4 C 0.3268(9) 0.5829(8) 0.1616(7) 0.0738(16) Uani 0.492(7) 1 d D U P A 1
F7_4 F 0.3974(9) 0.6126(10) 0.1848(7) 0.078(3) Uani 0.492(7) 1 d D U P A 1
F8_4 F 0.3206(10) 0.5628(8) 0.0936(5) 0.077(2) Uani 0.492(7) 1 d D U P A 1
F9_4 F 0.3268(10) 0.5242(7) 0.1686(7) 0.079(2) Uani 0.492(7) 1 d D U P A 1
O1_5 O 0.7126(4) 0.2412(2) 0.1220(3) 0.0354(14) Uani 1 1 d D U . B 1
C1_5 C 0.7208(4) 0.1737(3) 0.0741(3) 0.0331(16) Uani 1 1 d D U . B 1
C2_5 C 0.7851(5) 0.1385(4) 0.0985(4) 0.0432(19) Uani 1 1 d D U . B 1
F1_5 F 0.7592(4) 0.1247(2) 0.1480(3) 0.0552(14) Uani 1 1 d D U . B 1
F2_5 F 0.8095(4) 0.0795(3) 0.0461(3) 0.0640(17) Uani 1 1 d D U . B 1
F3_5 F 0.8468(3) 0.1830(3) 0.1233(3) 0.0516(13) Uani 1 1 d D U . B 1
C3_5 C 0.7414(5) 0.1683(4) 0.0032(3) 0.0430(19) Uani 1 1 d D U . B 1
F4_5 F 0.7028(4) 0.2154(3) -0.0085(3) 0.0611(16) Uani 1 1 d D U . B 1
F5_5 F 0.8174(3) 0.1841(3) 0.0011(3) 0.0571(15) Uani 1 1 d D U . B 1
F6_5 F 0.7272(5) 0.1051(3) -0.0486(3) 0.074(2) Uani 1 1 d D U . B 1
C4_5 C 0.6420(5) 0.1341(4) 0.0679(4) 0.049(2) Uani 1 1 d D U . B 1
F7_5 F 0.5893(4) 0.1491(4) 0.0309(3) 0.0726(19) Uani 1 1 d D U . B 1
F8_5 F 0.6502(4) 0.0633(3) 0.0343(3) 0.0684(19) Uani 1 1 d D U . B 1
F9_5 F 0.6119(4) 0.1506(3) 0.1285(3) 0.0590(16) Uani 1 1 d D U . B 1
O1_6 O 0.6783(6) 0.3852(7) 0.2045(8) 0.0354(16) Uani 0.658(6) 1 d D U P B 1
C1_6 C 0.6063(6) 0.4034(5) 0.1959(5) 0.0400(12) Uani 0.658(6) 1 d D U P B 1
C2_6 C 0.6083(6) 0.4842(5) 0.2218(6) 0.0445(15) Uani 0.658(6) 1 d D U P B 1
F1_6 F 0.6440(5) 0.5000(4) 0.1770(5) 0.0512(17) Uani 0.658(6) 1 d D U P B 1
F2_6 F 0.5371(6) 0.5122(7) 0.2359(6) 0.053(2) Uani 0.658(6) 1 d D U P B 1
F3_6 F 0.6474(5) 0.5180(4) 0.2821(5) 0.0512(19) Uani 0.658(6) 1 d D U P B 1
C3_6 C 0.5471(6) 0.3851(5) 0.2400(6) 0.0466(15) Uani 0.658(6) 1 d D U P B 1
F4_6 F 0.5616(5) 0.3217(4) 0.2346(6) 0.056(2) Uani 0.658(6) 1 d D U P B 1
F5_6 F 0.5570(5) 0.4306(4) 0.3077(4) 0.0545(19) Uani 0.658(6) 1 d D U P B 1
F6_6 F 0.4738(5) 0.3871(5) 0.2228(5) 0.0539(19) Uani 0.658(6) 1 d D U P B 1
C4_6 C 0.5782(7) 0.3672(6) 0.1194(6) 0.0542(16) Uani 0.658(6) 1 d D U P B 1
F7_6 F 0.5535(7) 0.3004(5) 0.0991(6) 0.069(2) Uani 0.658(6) 1 d D U P B 1
F8_6 F 0.5179(5) 0.3997(6) 0.1082(6) 0.068(2) Uani 0.658(6) 1 d D U P B 1
F9_6 F 0.6371(6) 0.3646(5) 0.0781(5) 0.061(2) Uani 0.658(6) 1 d D U P B 1
O1_7 O 0.8061(3) 0.3338(3) 0.2404(2) 0.0344(13) Uani 1 1 d D U . C 1
C1_7 C 0.8104(4) 0.3427(4) 0.3069(3) 0.0360(17) Uani 1 1 d D U . C 1
C2_7 C 0.7737(5) 0.2793(4) 0.3124(4) 0.0437(19) Uani 1 1 d D U . C 1
F1_7 F 0.8184(4) 0.2234(3) 0.2830(3) 0.0595(16) Uani 1 1 d D U . C 1
F2_7 F 0.7601(4) 0.2919(3) 0.3776(2) 0.0639(17) Uani 1 1 d D U . C 1
F3_7 F 0.7063(3) 0.2600(3) 0.2767(3) 0.0591(15) Uani 1 1 d D U . C 1
C3_7 C 0.7676(5) 0.4109(4) 0.3572(4) 0.047(2) Uani 1 1 d D U . C 1
F4_7 F 0.7815(4) 0.4634(3) 0.3416(3) 0.0613(17) Uani 1 1 d D U . C 1
F5_7 F 0.6906(4) 0.3997(3) 0.3542(3) 0.0676(17) Uani 1 1 d D U . C 1
F6_7 F 0.7912(4) 0.4336(3) 0.4230(2) 0.0620(17) Uani 1 1 d D U . C 1
C4_7 C 0.8967(5) 0.3509(4) 0.3292(4) 0.048(2) Uani 1 1 d D U . C 1
F7_7 F 0.9240(4) 0.4146(3) 0.3418(3) 0.0665(18) Uani 1 1 d D U . C 1
F8_7 F 0.9083(4) 0.3433(4) 0.3871(3) 0.0679(18) Uani 1 1 d D U . C 1
F9_7 F 0.9396(3) 0.3022(3) 0.2792(3) 0.0575(15) Uani 1 1 d D U . C 1
O1_8 O 0.8093(3) 0.3419(3) 0.1149(3) 0.0294(12) Uani 1 1 d D U . D 1
C1_8 C 0.8695(4) 0.3809(3) 0.1093(3) 0.0267(14) Uani 1 1 d D U . D 1
C2_8 C 0.8686(4) 0.3700(4) 0.0338(3) 0.0354(17) Uani 1 1 d D U . D 1
F1_8 F 0.8965(4) 0.3075(3) -0.0097(2) 0.0558(16) Uani 1 1 d D U . D 1
F2_8 F 0.9131(4) 0.4191(3) 0.0269(3) 0.0546(15) Uani 1 1 d D U . D 1
F3_8 F 0.7974(3) 0.3726(3) 0.0124(3) 0.0587(16) Uani 1 1 d D U . D 1
C3_8 C 0.8594(4) 0.4612(4) 0.1600(3) 0.0297(15) Uani 1 1 d D U . D 1
F4_8 F 0.8381(3) 0.4701(2) 0.2224(2) 0.0415(12) Uani 1 1 d D U . D 1
F5_8 F 0.8014(3) 0.4865(3) 0.1367(3) 0.0486(13) Uani 1 1 d D U . D 1
F6_8 F 0.9221(3) 0.4996(3) 0.1674(3) 0.0523(14) Uani 1 1 d D U . D 1
C4_8 C 0.9477(4) 0.3567(4) 0.1255(3) 0.0319(16) Uani 1 1 d D U . D 1
F7_8 F 0.9581(3) 0.3820(3) 0.1943(2) 0.0421(12) Uani 1 1 d D U . D 1
F8_8 F 1.0093(3) 0.3786(3) 0.1032(3) 0.0516(14) Uani 1 1 d D U . D 1
F9_8 F 0.9496(3) 0.2871(3) 0.0970(3) 0.0508(14) Uani 1 1 d D U . D 1
O1_9 O 0.1634(16) 0.6229(18) 0.3301(19) 0.035(3) Uani 0.133(5) 1 d D U P A 2
C1_9 C 0.0972(14) 0.6025(11) 0.3513(12) 0.040(2) Uani 0.133(5) 1 d D U P A 2
C2_9 C 0.0814(16) 0.5241(12) 0.2979(14) 0.049(3) Uani 0.133(5) 1 d D U P A 2
F1_9 F 0.067(3) 0.523(2) 0.2365(16) 0.053(4) Uani 0.133(5) 1 d D U P A 2
F2_9 F 0.0205(19) 0.4955(17) 0.314(2) 0.054(4) Uani 0.133(5) 1 d D U P A 2
F3_9 F 0.1428(19) 0.4844(15) 0.290(2) 0.052(4) Uani 0.133(5) 1 d D U P A 2
C3_9 C 0.1071(16) 0.6119(15) 0.4257(13) 0.043(2) Uani 0.133(5) 1 d D U P A 2
F4_9 F 0.143(2) 0.6728(17) 0.4679(16) 0.044(4) Uani 0.133(5) 1 d D U P A 2
F5_9 F 0.147(3) 0.560(2) 0.428(3) 0.048(4) Uani 0.133(5) 1 d D U P A 2
F6_9 F 0.0384(17) 0.612(2) 0.4552(18) 0.047(4) Uani 0.133(5) 1 d D U P A 2
C4_9 C 0.0295(14) 0.6480(13) 0.3484(13) 0.043(2) Uani 0.133(5) 1 d D U P A 2
F7_9 F 0.031(2) 0.7124(13) 0.4017(15) 0.048(4) Uani 0.133(5) 1 d D U P A 2
F8_9 F -0.0398(15) 0.6208(19) 0.351(2) 0.052(4) Uani 0.133(5) 1 d D U P A 2
F9_9 F 0.033(2) 0.657(2) 0.2920(15) 0.050(4) Uani 0.133(5) 1 d D U P A 2
O1_11 O 0.2895(7) 0.6388(9) 0.3913(11) 0.035(2) Uani 0.500(6) 1 d D U P A 2
C1_11 C 0.3628(8) 0.6294(6) 0.4063(6) 0.0386(14) Uani 0.500(6) 1 d D U P A 2
C2_11 C 0.3834(8) 0.5504(7) 0.3643(7) 0.0509(19) Uani 0.500(6) 1 d D U P A 2
F1_11 F 0.3934(9) 0.5347(7) 0.2992(6) 0.073(3) Uani 0.500(6) 1 d D U P A 2
F2_11 F 0.4458(7) 0.5361(7) 0.3911(7) 0.070(3) Uani 0.500(6) 1 d D U P A 2
F3_11 F 0.3281(9) 0.5068(9) 0.3645(11) 0.066(3) Uani 0.500(6) 1 d D U P A 2
C3_11 C 0.3623(8) 0.6473(7) 0.4840(6) 0.0412(17) Uani 0.500(6) 1 d D U P A 2
F4_11 F 0.3298(9) 0.7086(5) 0.5224(6) 0.064(3) Uani 0.500(6) 1 d D U P A 2
F5_11 F 0.3235(8) 0.5978(8) 0.4924(10) 0.044(3) Uani 0.500(6) 1 d D U P A 2
F6_11 F 0.4326(6) 0.6531(7) 0.5113(5) 0.055(2) Uani 0.500(6) 1 d D U P A 2
C4_11 C 0.4211(8) 0.6795(8) 0.3969(7) 0.0466(18) Uani 0.500(6) 1 d D U P A 2
F7_11 F 0.4083(8) 0.7474(6) 0.4431(6) 0.060(3) Uani 0.500(6) 1 d D U P A 2
F8_11 F 0.4943(6) 0.6753(8) 0.4138(7) 0.062(3) Uani 0.500(6) 1 d D U P A 2
F9_11 F 0.4178(7) 0.6764(8) 0.3346(6) 0.060(3) Uani 0.500(6) 1 d D U P A 2
O1_13 O 0.2261(14) 0.7576(7) 0.3968(10) 0.055(3) Uani 0.410(7) 1 d D U P A 2
C1_13 C 0.2096(9) 0.8269(7) 0.4291(7) 0.0535(17) Uani 0.410(7) 1 d D U P A 2
C2_13 C 0.1227(9) 0.8297(8) 0.4095(9) 0.065(2) Uani 0.410(7) 1 d D U P A 2
F1_13 F 0.0805(12) 0.8026(8) 0.4434(10) 0.065(3) Uani 0.410(7) 1 d D U P A 2
F2_13 F 0.0984(10) 0.8934(7) 0.4249(9) 0.069(3) Uani 0.410(7) 1 d D U P A 2
F3_13 F 0.1074(10) 0.7886(8) 0.3419(7) 0.075(3) Uani 0.410(7) 1 d D U P A 2
C3_13 C 0.2605(10) 0.8701(7) 0.4038(8) 0.063(2) Uani 0.410(7) 1 d D U P A 2
F4_13 F 0.3374(9) 0.8605(8) 0.4028(10) 0.066(3) Uani 0.410(7) 1 d D U P A 2
F5_13 F 0.2396(12) 0.8595(8) 0.3406(7) 0.071(3) Uani 0.410(7) 1 d D U P A 2
F6_13 F 0.2522(11) 0.9395(5) 0.4432(8) 0.064(3) Uani 0.410(7) 1 d D U P A 2
C4_13 C 0.2203(10) 0.8550(8) 0.5079(7) 0.063(2) Uani 0.410(7) 1 d D U P A 2
F7_13 F 0.2943(9) 0.8750(10) 0.5265(8) 0.078(3) Uani 0.410(7) 1 d D U P A 2
F8_13 F 0.1762(11) 0.9122(8) 0.5416(8) 0.076(3) Uani 0.410(7) 1 d D U P A 2
F9_13 F 0.2021(11) 0.8108(9) 0.5333(9) 0.070(3) Uani 0.410(7) 1 d D U P A 2
O1_12 O 0.6734(17) 0.382(2) 0.200(2) 0.045(3) Uani 0.212(6) 1 d D U P B 2
C1_12 C 0.6059(12) 0.4021(10) 0.1835(10) 0.0481(17) Uani 0.212(6) 1 d D U P B 2
C2_12 C 0.6096(13) 0.4024(11) 0.1121(11) 0.0516(19) Uani 0.212(6) 1 d D U P B 2
F1_12 F 0.639(2) 0.3411(12) 0.0659(15) 0.056(3) Uani 0.212(6) 1 d D U P B 2
F2_12 F 0.5391(13) 0.4072(16) 0.0882(16) 0.058(3) Uani 0.212(6) 1 d D U P B 2
F3_12 F 0.6483(13) 0.4598(11) 0.1197(14) 0.055(3) Uani 0.212(6) 1 d D U P B 2
C3_12 C 0.5923(14) 0.4786(11) 0.2407(11) 0.052(2) Uani 0.212(6) 1 d D U P B 2
F4_12 F 0.5778(14) 0.4781(12) 0.3006(11) 0.055(3) Uani 0.212(6) 1 d D U P B 2
F5_12 F 0.6582(15) 0.5168(14) 0.2518(15) 0.057(3) Uani 0.212(6) 1 d D U P B 2
F6_12 F 0.539(2) 0.509(2) 0.2204(19) 0.056(3) Uani 0.212(6) 1 d D U P B 2
C4_12 C 0.5369(12) 0.3522(11) 0.1789(12) 0.053(2) Uani 0.212(6) 1 d D U P B 2
F7_12 F 0.5410(17) 0.3374(16) 0.2313(14) 0.056(3) Uani 0.212(6) 1 d D U P B 2
F8_12 F 0.4687(12) 0.3794(14) 0.1765(16) 0.060(3) Uani 0.212(6) 1 d D U P B 2
F9_12 F 0.5403(18) 0.2924(12) 0.1187(13) 0.054(4) Uani 0.212(6) 1 d D U P B 2
O1_14 O 0.6685(17) 0.378(2) 0.163(2) 0.050(2) Uani 0.129(4) 1 d D U P B 3
C1_14 C 0.6016(15) 0.3964(11) 0.1416(12) 0.0510(18) Uani 0.129(4) 1 d D U P B 3
C2_14 C 0.6114(16) 0.3897(14) 0.0680(13) 0.055(2) Uani 0.129(4) 1 d D U P B 3
F1_14 F 0.622(2) 0.3241(14) 0.0184(17) 0.060(4) Uani 0.129(4) 1 d D U P B 3
F2_14 F 0.5519(18) 0.414(2) 0.047(2) 0.059(4) Uani 0.129(4) 1 d D U P B 3
F3_14 F 0.6733(17) 0.4267(18) 0.0648(19) 0.055(4) Uani 0.129(4) 1 d D U P B 3
C3_14 C 0.5846(16) 0.4738(12) 0.1942(14) 0.053(2) Uani 0.129(4) 1 d D U P B 3
F4_14 F 0.613(2) 0.4900(19) 0.2571(15) 0.054(3) Uani 0.129(4) 1 d D U P B 3
F5_14 F 0.615(2) 0.5196(17) 0.175(2) 0.057(3) Uani 0.129(4) 1 d D U P B 3
F6_14 F 0.5079(16) 0.484(2) 0.201(2) 0.057(4) Uani 0.129(4) 1 d D U P B 3
C4_14 C 0.5365(15) 0.3473(13) 0.1453(15) 0.054(2) Uani 0.129(4) 1 d D U P B 3
F7_14 F 0.488(2) 0.380(2) 0.1974(19) 0.055(4) Uani 0.129(4) 1 d D U P B 3
F8_14 F 0.495(2) 0.3177(19) 0.0871(16) 0.057(4) Uani 0.129(4) 1 d D U P B 3
F9_14 F 0.566(2) 0.2964(17) 0.157(2) 0.057(3) Uani 0.129(4) 1 d D U P B 3
C1_15 C 0.5283(4) 0.8745(4) 0.7033(4) 0.0303(16) Uani 1 1 d D U . E 1
C2_15 C 0.5510(4) 0.8781(4) 0.6423(3) 0.0295(17) Uani 1 1 d D U . E 1
C3_15 C 0.6003(4) 0.9385(3) 0.6629(3) 0.0256(15) Uani 1 1 d D U . E 1
C4_15 C 0.6086(4) 0.9721(3) 0.7365(3) 0.0240(15) Uani 1 1 d D U . E 1
C5_15 C 0.5643(4) 0.9309(4) 0.7610(3) 0.0282(16) Uani 1 1 d D U . E 1
C6_15 C 0.5512(6) 0.9530(5) 0.8366(4) 0.043(2) Uani 1 1 d D U . E 1
H6A_15 H 0.505913 0.983443 0.852379 0.065 Uiso 1 1 calc R U . E 1
H6B_15 H 0.597352 0.978786 0.863603 0.065 Uiso 1 1 calc R U . E 1
H6C_15 H 0.541949 0.911123 0.843080 0.065 Uiso 1 1 calc R U . E 1
C7_15 C 0.6512(5) 1.0386(4) 0.7822(4) 0.0345(19) Uani 1 1 d D U . E 1
H7A_15 H 0.669961 1.060973 0.754408 0.052 Uiso 1 1 calc R U . E 1
H7B_15 H 0.695547 1.028137 0.804238 0.052 Uiso 1 1 calc R U . E 1
H7C_15 H 0.616141 1.070445 0.818065 0.052 Uiso 1 1 calc R U . E 1
C8_15 C 0.6325(5) 0.9643(4) 0.6143(4) 0.0333(19) Uani 1 1 d D U . E 1
H8A_15 H 0.677532 0.936141 0.590217 0.050 Uiso 1 1 calc R U . E 1
H8B_15 H 0.648713 1.013846 0.640834 0.050 Uiso 1 1 calc R U . E 1
H8C_15 H 0.592401 0.959655 0.580143 0.050 Uiso 1 1 calc R U . E 1
C9_15 C 0.5194(5) 0.8335(4) 0.5701(4) 0.037(2) Uani 1 1 d D U . E 1
H9A_15 H 0.554850 0.836488 0.536311 0.056 Uiso 1 1 calc R U . E 1
H9B_15 H 0.468080 0.850465 0.565567 0.056 Uiso 1 1 calc R U . E 1
H9C_15 H 0.514512 0.784413 0.561475 0.056 Uiso 1 1 calc R U . E 1
C10_15 C 0.4715(5) 0.8214(5) 0.7060(6) 0.048(2) Uani 1 1 d D U . E 1
H10A_15 H 0.465820 0.781085 0.659677 0.071 Uiso 1 1 calc R U . E 1
H10B_15 H 0.420766 0.843318 0.721418 0.071 Uiso 1 1 calc R U . E 1
H10C_15 H 0.490849 0.805272 0.738722 0.071 Uiso 1 1 calc R U . E 1
C1_16 C 0.7406(4) 0.7279(3) 0.8113(3) 0.0231(13) Uani 1 1 d D U . F 1
C2_16 C 0.6927(4) 0.7876(3) 0.8452(3) 0.0198(14) Uani 1 1 d D U . F 1
C3_16 C 0.7425(4) 0.8479(3) 0.8799(3) 0.0228(14) Uani 1 1 d D U . F 1
C4_16 C 0.8207(4) 0.8260(4) 0.8674(3) 0.0260(15) Uani 1 1 d D U . F 1
C5_16 C 0.8191(4) 0.7522(4) 0.8257(3) 0.0252(15) Uani 1 1 d D U . F 1
C6_16 C 0.8887(5) 0.7062(5) 0.8044(5) 0.042(2) Uani 1 1 d D U . F 1
H6A_16 H 0.878072 0.664957 0.759501 0.062 Uiso 1 1 calc R U . F 1
H6B_16 H 0.899961 0.690660 0.839471 0.062 Uiso 1 1 calc R U . F 1
H6C_16 H 0.933622 0.732664 0.800231 0.062 Uiso 1 1 calc R U . F 1
C7_16 C 0.8910(5) 0.8718(5) 0.8999(4) 0.044(2) Uani 1 1 d D U . F 1
H7A_16 H 0.931932 0.859838 0.865132 0.067 Uiso 1 1 calc R U . F 1
H7B_16 H 0.909760 0.864316 0.938626 0.067 Uiso 1 1 calc R U . F 1
H7C_16 H 0.877300 0.921324 0.917097 0.067 Uiso 1 1 calc R U . F 1
C8_16 C 0.7179(6) 0.9220(4) 0.9240(4) 0.036(2) Uani 1 1 d D U . F 1
H8A_16 H 0.730441 0.950401 0.900439 0.055 Uiso 1 1 calc R U . F 1
H8B_16 H 0.745504 0.941514 0.968812 0.055 Uiso 1 1 calc R U . F 1
H8C_16 H 0.661694 0.922587 0.931555 0.055 Uiso 1 1 calc R U . F 1
C9_16 C 0.6058(4) 0.7848(4) 0.8470(4) 0.0315(17) Uani 1 1 d D U . F 1
H9A_16 H 0.584656 0.768817 0.799974 0.047 Uiso 1 1 calc R U . F 1
H9B_16 H 0.586537 0.831889 0.877626 0.047 Uiso 1 1 calc R U . F 1
H9C_16 H 0.589332 0.751982 0.864512 0.047 Uiso 1 1 calc R U . F 1
C10_16 C 0.7128(5) 0.6520(3) 0.7744(4) 0.0285(17) Uani 1 1 d D U . F 1
H10A_16 H 0.662121 0.649145 0.752244 0.043 Uiso 1 1 calc R U . F 1
H10B_16 H 0.707647 0.633694 0.808148 0.043 Uiso 1 1 calc R U . F 1
H10C_16 H 0.750465 0.624030 0.739008 0.043 Uiso 1 1 calc R U . F 1
C1_17 C 0.9586(4) 0.8649(4) 0.6451(3) 0.0306(17) Uani 1 1 d D U . G 1
C2_17 C 0.9579(4) 0.8942(4) 0.7185(3) 0.0262(16) Uani 1 1 d D U . G 1
C3_17 C 0.9120(4) 0.9551(4) 0.7450(3) 0.0281(16) Uani 1 1 d D U . G 1
C4_17 C 0.8836(5) 0.9631(4) 0.6876(4) 0.0323(17) Uani 1 1 d D U . G 1
C5_17 C 0.9128(5) 0.9069(4) 0.6258(4) 0.0363(18) Uani 1 1 d D U . G 1
C6_17 C 0.9026(6) 0.8979(7) 0.5536(5) 0.065(4) Uani 1 1 d D U . G 1
H6A_17 H 0.943860 0.924372 0.544149 0.098 Uiso 1 1 calc R U . G 1
H6B_17 H 0.851776 0.915698 0.549227 0.098 Uiso 1 1 calc R U . G 1
H6C_17 H 0.905637 0.847890 0.520281 0.098 Uiso 1 1 calc R U . G 1
C7_17 C 0.8367(6) 1.0214(5) 0.6897(7) 0.059(3) Uani 1 1 d D U . G 1
H7A_17 H 0.868613 1.050398 0.675061 0.089 Uiso 1 1 calc R U . G 1
H7B_17 H 0.818685 1.050486 0.737215 0.089 Uiso 1 1 calc R U . G 1
H7C_17 H 0.791600 1.002054 0.658337 0.089 Uiso 1 1 calc R U . G 1
C8_17 C 0.8978(6) 1.0050(4) 0.8198(4) 0.038(2) Uani 1 1 d D U . G 1
H8A_17 H 0.876272 1.048666 0.823409 0.056 Uiso 1 1 calc R U . G 1
H8B_17 H 0.947034 1.015511 0.845941 0.056 Uiso 1 1 calc R U . G 1
H8C_17 H 0.860840 0.983320 0.838887 0.056 Uiso 1 1 calc R U . G 1
C9_17 C 1.0042(5) 0.8673(4) 0.7608(4) 0.0347(19) Uani 1 1 d D U . G 1
H9A_17 H 0.977583 0.825870 0.759419 0.052 Uiso 1 1 calc R U . G 1
H9B_17 H 1.008653 0.904282 0.809028 0.052 Uiso 1 1 calc R U . G 1
H9C_17 H 1.056343 0.854412 0.741251 0.052 Uiso 1 1 calc R U . G 1
C10_17 C 1.0075(5) 0.8033(5) 0.5976(5) 0.046(2) Uani 1 1 d D U . G 1
H10A_17 H 0.985969 0.782750 0.550273 0.070 Uiso 1 1 calc R U . G 1
H10B_17 H 1.007132 0.767682 0.614057 0.070 Uiso 1 1 calc R U . G 1
H10C_17 H 1.061121 0.819749 0.597778 0.070 Uiso 1 1 calc R U . G 1
C1_18 C 1.1107(4) 0.0369(3) -0.2294(3) 0.0278(16) Uani 1 1 d D U . H 1
C2_18 C 1.1058(4) 0.0685(3) -0.1562(3) 0.0241(15) Uani 1 1 d D U . H 1
C3_18 C 1.0578(4) 0.1280(3) -0.1351(3) 0.0269(16) Uani 1 1 d D U . H 1
C4_18 C 1.0330(5) 0.1333(4) -0.1947(4) 0.0334(17) Uani 1 1 d D U . H 1
C5_18 C 1.0653(5) 0.0765(4) -0.2534(3) 0.0300(17) Uani 1 1 d D U . H 1
C6_18 C 1.0509(6) 0.0562(5) -0.3279(4) 0.047(2) Uani 1 1 d D U . H 1
H6A_18 H 1.100691 0.052274 -0.351133 0.070 Uiso 1 1 calc R U . H 1
H6B_18 H 1.019471 0.092115 -0.331757 0.070 Uiso 1 1 calc R U . H 1
H6C_18 H 1.022915 0.010719 -0.350028 0.070 Uiso 1 1 calc R U . H 1
C7_18 C 0.9776(5) 0.1857(5) -0.1972(5) 0.046(2) Uani 1 1 d D U . H 1
H7A_18 H 0.994141 0.198822 -0.232933 0.070 Uiso 1 1 calc R U . H 1
H7B_18 H 0.977408 0.227795 -0.151900 0.070 Uiso 1 1 calc R U . H 1
H7C_18 H 0.925080 0.164708 -0.208414 0.070 Uiso 1 1 calc R U . H 1
C8_18 C 1.0291(6) 0.1720(5) -0.0621(4) 0.042(2) Uani 1 1 d D U . H 1
H8A_18 H 1.017365 0.219407 -0.055335 0.063 Uiso 1 1 calc R U . H 1
H8B_18 H 1.069476 0.175133 -0.028653 0.063 Uiso 1 1 calc R U . H 1
H8C_18 H 0.981917 0.150049 -0.054852 0.063 Uiso 1 1 calc R U . H 1
C9_18 C 1.1394(5) 0.0414(4) -0.1089(4) 0.0333(19) Uani 1 1 d D U . H 1
H9A_18 H 1.168279 -0.001590 -0.136575 0.050 Uiso 1 1 calc R U . H 1
H9B_18 H 1.097143 0.031051 -0.084676 0.050 Uiso 1 1 calc R U . H 1
H9C_18 H 1.174659 0.077273 -0.074874 0.050 Uiso 1 1 calc R U . H 1
C10_18 C 1.1507(6) -0.0314(4) -0.2774(4) 0.040(2) Uani 1 1 d D U . H 1
H10A_18 H 1.116121 -0.059964 -0.316819 0.060 Uiso 1 1 calc R U . H 1
H10B_18 H 1.162617 -0.057683 -0.251704 0.060 Uiso 1 1 calc R U . H 1
H10C_18 H 1.199086 -0.020461 -0.294505 0.060 Uiso 1 1 calc R U . H 1
C1_19 C 1.1943(4) 0.2167(3) -0.3435(3) 0.0236(15) Uani 1 1 d D U . I 1
C2_19 C 1.2454(5) 0.1585(3) -0.3756(3) 0.0292(16) Uani 1 1 d D U . I 1
C3_19 C 1.3221(4) 0.1851(4) -0.3611(3) 0.0339(17) Uani 1 1 d D U . I 1
C4_19 C 1.3205(4) 0.2594(4) -0.3195(4) 0.0321(16) Uani 1 1 d D U . I 1
C5_19 C 1.2412(4) 0.2782(3) -0.3095(3) 0.0230(14) Uani 1 1 d D U . I 1
C6_19 C 1.2126(5) 0.3525(4) -0.2735(4) 0.036(2) Uani 1 1 d D U . I 1
H6A_19 H 1.225275 0.376529 -0.301331 0.054 Uiso 1 1 calc R U . I 1
H6B_19 H 1.237743 0.377673 -0.227658 0.054 Uiso 1 1 calc R U . I 1
H6C_19 H 1.156035 0.351795 -0.267959 0.054 Uiso 1 1 calc R U . I 1
C7_19 C 1.3897(5) 0.3084(5) -0.2948(5) 0.048(2) Uani 1 1 d D U . I 1
H7A_19 H 1.423904 0.294714 -0.266938 0.072 Uiso 1 1 calc R U . I 1
H7B_19 H 1.372313 0.356656 -0.266288 0.072 Uiso 1 1 calc R U . I 1
H7C_19 H 1.418155 0.305808 -0.334893 0.072 Uiso 1 1 calc R U . I 1
C8_19 C 1.3942(6) 0.1421(6) -0.3913(5) 0.059(3) Uani 1 1 d D U . I 1
H8A_19 H 1.389454 0.117272 -0.442058 0.089 Uiso 1 1 calc R U . I 1
H8B_19 H 1.399679 0.107686 -0.373552 0.089 Uiso 1 1 calc R U . I 1
H8C_19 H 1.440168 0.173436 -0.377751 0.089 Uiso 1 1 calc R U . I 1
C9_19 C 1.2221(6) 0.0829(3) -0.4215(4) 0.043(2) Uani 1 1 d D U . I 1
H9A_19 H 1.165663 0.079369 -0.429640 0.064 Uiso 1 1 calc R U . I 1
H9B_19 H 1.236441 0.054304 -0.398711 0.064 Uiso 1 1 calc R U . I 1
H9C_19 H 1.248914 0.065707 -0.465936 0.064 Uiso 1 1 calc R U . I 1
C10_19 C 1.1071(4) 0.2145(4) -0.3481(4) 0.0318(18) Uani 1 1 d D U . I 1
H10A_19 H 1.090594 0.224324 -0.386031 0.048 Uiso 1 1 calc R U . I 1
H10B_19 H 1.086029 0.250077 -0.304195 0.048 Uiso 1 1 calc R U . I 1
H10C_19 H 1.087751 0.167715 -0.357144 0.048 Uiso 1 1 calc R U . I 1
C1_20 C 1.4169(4) 0.0562(4) -0.2405(3) 0.0308(16) Uani 1 1 d D U . J 1
C2_20 C 1.3864(4) 0.0470(4) -0.1839(4) 0.0307(17) Uani 1 1 d D U . J 1
C3_20 C 1.4163(4) 0.1024(4) -0.1211(4) 0.0333(17) Uani 1 1 d D U . J 1
C4_20 C 1.4641(5) 0.1469(4) -0.1375(4) 0.0361(18) Uani 1 1 d D U . J 1
C5_20 C 1.4638(5) 0.1179(4) -0.2115(4) 0.0336(17) Uani 1 1 d D U . J 1
C6_20 C 1.5095(6) 0.1474(5) -0.2512(5) 0.049(3) Uani 1 1 d D U . J 1
H6A_20 H 1.510317 0.112635 -0.300440 0.074 Uiso 1 1 calc R U . J 1
H6B_20 H 1.562886 0.158301 -0.232842 0.074 Uiso 1 1 calc R U . J 1
H6C_20 H 1.485018 0.190448 -0.246423 0.074 Uiso 1 1 calc R U . J 1
C7_20 C 1.5156(6) 0.2067(5) -0.0894(5) 0.056(3) Uani 1 1 d D U . J 1
H7A_20 H 1.564481 0.188227 -0.081567 0.084 Uiso 1 1 calc R U . J 1
H7B_20 H 1.489406 0.233166 -0.044941 0.084 Uiso 1 1 calc R U . J 1
H7C_20 H 1.526801 0.237988 -0.110096 0.084 Uiso 1 1 calc R U . J 1
C8_20 C 1.4043(7) 0.1069(6) -0.0506(5) 0.059(3) Uani 1 1 d D U . J 1
H8A_20 H 1.352311 0.088432 -0.048759 0.089 Uiso 1 1 calc R U . J 1
H8B_20 H 1.409032 0.156210 -0.015067 0.089 Uiso 1 1 calc R U . J 1
H8C_20 H 1.443716 0.079117 -0.042079 0.089 Uiso 1 1 calc R U . J 1
C9_20 C 1.3393(5) -0.0158(5) -0.1904(6) 0.055(3) Uani 1 1 d D U . J 1
H9A_20 H 1.309835 -0.036200 -0.234331 0.082 Uiso 1 1 calc R U . J 1
H9B_20 H 1.303215 -0.000976 -0.151553 0.082 Uiso 1 1 calc R U . J 1
H9C_20 H 1.374381 -0.051181 -0.189627 0.082 Uiso 1 1 calc R U . J 1
C10_20 C 1.4018(6) 0.0071(5) -0.3161(4) 0.047(2) Uani 1 1 d D U . J 1
H10A_20 H 1.436430 0.019830 -0.344451 0.071 Uiso 1 1 calc R U . J 1
H10B_20 H 1.347530 0.010745 -0.327830 0.071 Uiso 1 1 calc R U . J 1
H10C_20 H 1.411734 -0.041429 -0.325233 0.071 Uiso 1 1 calc R U . J 1
O1_10 O 0.260(2) 0.639(2) 0.2637(14) 0.0690(16) Uani 0.286(6) 1 d D U P A 3
C1_10 C 0.2586(10) 0.6507(9) 0.2071(9) 0.0700(14) Uani 0.286(6) 1 d D U P A 3
C2_10 C 0.2983(12) 0.7221(10) 0.2233(9) 0.0711(15) Uani 0.286(6) 1 d D U P A 3
F1_10 F 0.2516(14) 0.7764(10) 0.2520(10) 0.076(2) Uani 0.286(6) 1 d D U P A 3
F2_10 F 0.3263(14) 0.7214(12) 0.1660(9) 0.072(2) Uani 0.286(6) 1 d D U P A 3
F3_10 F 0.3594(12) 0.7354(12) 0.2660(10) 0.066(2) Uani 0.286(6) 1 d D U P A 3
C3_10 C 0.3105(12) 0.5933(10) 0.1510(9) 0.0718(16) Uani 0.286(6) 1 d D U P A 3
F4_10 F 0.2925(16) 0.5321(10) 0.1496(10) 0.073(2) Uani 0.286(6) 1 d D U P A 3
F5_10 F 0.3856(12) 0.6115(16) 0.1664(12) 0.073(3) Uani 0.286(6) 1 d D U P A 3
F6_10 F 0.2925(15) 0.5875(13) 0.0886(9) 0.073(2) Uani 0.286(6) 1 d D U P A 3
C4_10 C 0.1752(11) 0.6426(11) 0.1775(10) 0.0720(16) Uani 0.286(6) 1 d D U P A 3
F7_10 F 0.1518(14) 0.5754(11) 0.1450(11) 0.075(2) Uani 0.286(6) 1 d D U P A 3
F8_10 F 0.1727(14) 0.6659(13) 0.1303(9) 0.075(2) Uani 0.286(6) 1 d D U P A 3
F9_10 F 0.1233(12) 0.6790(13) 0.2254(10) 0.075(3) Uani 0.286(6) 1 d D U P A 3
O1_21 O 0.271(2) 0.6732(16) 0.2707(10) 0.0708(16) Uani 0.221(4) 1 d D U P A 2
C1_21 C 0.2692(11) 0.6579(9) 0.2026(10) 0.0713(14) Uani 0.221(4) 1 d D U P A 2
C2_21 C 0.2140(13) 0.5945(11) 0.1611(10) 0.0727(16) Uani 0.221(4) 1 d D U P A 2
F1_21 F 0.1407(13) 0.6107(17) 0.1788(14) 0.075(2) Uani 0.221(4) 1 d D U P A 2
F2_21 F 0.2191(19) 0.5728(15) 0.0929(9) 0.075(2) Uani 0.221(4) 1 d D U P A 2
F3_21 F 0.2330(19) 0.5404(12) 0.1728(12) 0.075(2) Uani 0.221(4) 1 d D U P A 2
C3_21 C 0.3511(12) 0.6431(12) 0.1696(11) 0.0733(16) Uani 0.221(4) 1 d D U P A 2
F4_21 F 0.4062(14) 0.6871(14) 0.2105(11) 0.074(3) Uani 0.221(4) 1 d D U P A 2
F5_21 F 0.3707(17) 0.5783(12) 0.1571(14) 0.075(2) Uani 0.221(4) 1 d D U P A 2
F6_21 F 0.3501(17) 0.6493(15) 0.1108(10) 0.075(2) Uani 0.221(4) 1 d D U P A 2
C4_21 C 0.2408(13) 0.7270(11) 0.2032(11) 0.0733(15) Uani 0.221(4) 1 d D U P A 2
F7_21 F 0.3019(15) 0.7710(14) 0.2196(13) 0.073(2) Uani 0.221(4) 1 d D U P A 2
F8_21 F 0.2069(17) 0.7175(15) 0.1457(10) 0.076(2) Uani 0.221(4) 1 d D U P A 2
F9_21 F 0.1867(16) 0.7533(15) 0.2530(11) 0.074(3) Uani 0.221(4) 1 d D U P A 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
Ga1 N4 2.305(6) . ?
Ga1 N3 2.306(5) . ?
Ga1 N1 2.350(7) . ?
Ga1 Al1 2.736(2) . ?
Ga1 Al3 2.744(3) . ?
Ga1 Al2 2.759(2) . ?
Ga2 N2 2.317(6) . ?
Ga2 N5 2.328(7) . ?
Ga2 N6 2.343(7) . ?
Ga2 Al6 2.726(3) . ?
Ga2 Al5 2.728(2) . ?
Ga2 Al4 2.759(3) . ?
Al1 C2_16 2.309(6) . ?
Al1 C3_16 2.338(6) . ?
Al1 C1_16 2.365(6) . ?
Al1 C4_16 2.411(7) . ?
Al1 C5_16 2.421(7) . ?
Al1 Al3 2.765(3) . ?
Al1 Al2 2.783(3) . ?
Al2 C5_15 2.316(8) . ?
Al2 C4_15 2.317(7) . ?
Al2 C3_15 2.332(7) . ?
Al2 C2_15 2.367(7) . ?
Al2 C1_15 2.368(8) . ?
Al2 Al3 2.823(3) . ?
Al3 C3_17 2.288(8) . ?
Al3 C4_17 2.321(8) . ?
Al3 C2_17 2.325(7) . ?
Al3 C5_17 2.393(8) . ?
Al3 C1_17 2.399(7) . ?
Al4 C1_18 2.280(7) . ?
Al4 C5_18 2.315(8) . ?
Al4 C2_18 2.325(6) . ?
Al4 C4_18 2.363(8) . ?
Al4 C3_18 2.367(7) . ?
Al4 Al5 2.788(3) . ?
Al4 Al6 2.833(3) . ?
Al5 C2_19 2.325(6) . ?
Al5 C1_19 2.338(7) . ?
Al5 C3_19 2.380(6) . ?
Al5 C5_19 2.396(6) . ?
Al5 C4_19 2.424(7) . ?
Al5 Al6 2.769(3) . ?
Al6 C1_20 2.286(7) . ?
Al6 C2_20 2.293(7) . ?
Al6 C5_20 2.328(8) . ?
Al6 C3_20 2.378(7) . ?
Al6 C4_20 2.400(9) . ?
Al7 O1_8 1.710(5) . ?
Al7 O1_6 1.719(12) . ?
Al7 O1_5 1.722(5) . ?
Al7 O1_12 1.73(3) . ?
Al7 O1_7 1.739(6) . ?
Al7 O1_14 1.88(3) . ?
Al8 O1_9 1.52(3) . ?
Al8 O1_13 1.618(14) . ?
Al8 O1_4 1.685(18) . ?
Al8 O1_3 1.695(16) . ?
Al8 O1_10 1.70(3) . ?
Al8 O1_2 1.703(9) . ?
Al8 O1_11 1.749(15) . ?
Al8 O1_1 1.756(7) . ?
Al8 O1_21 1.80(2) . ?
N1 C1 1.448(10) . ?
N1 C2 1.474(10) . ?
N1 C9 1.486(10) . ?
N2 C13 1.475(11) . ?
N2 C17 1.482(9) . ?
N2 C12 1.489(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.524(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3 C3 1.453(10) . ?
N3 C5 1.475(8) . ?
N3 C4 1.484(10) . ?
N4 C6 1.466(10) . ?
N4 C8 1.482(10) . ?
N4 C7 1.485(10) . ?
N5 C10 1.471(11) . ?
N5 C11 1.476(10) . ?
N5 C18 1.495(12) . ?
N6 C15 1.452(11) . ?
N6 C14 1.464(10) . ?
N6 C16 1.491(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C6 1.531(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.500(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.517(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.513(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.487(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O1_1 C1_1 1.352(9) . ?
C1_1 C3_1 1.540(10) . ?
C1_1 C2_1 1.558(9) . ?
C1_1 C4_1 1.568(9) . ?
C2_1 F1_1 1.313(9) . ?
C2_1 F3_1 1.325(9) . ?
C2_1 F2_1 1.340(9) . ?
C3_1 F6_1 1.324(9) . ?
C3_1 F5_1 1.328(9) . ?
C3_1 F4_1 1.330(9) . ?
C4_1 F9_1 1.318(9) . ?
C4_1 F8_1 1.319(9) . ?
C4_1 F7_1 1.325(10) . ?
O1_2 C1_2 1.373(11) . ?
C1_2 C4_2 1.526(12) . ?
C1_2 C3_2 1.542(12) . ?
C1_2 C2_2 1.556(12) . ?
C2_2 F2_2 1.327(12) . ?
C2_2 F1_2 1.327(12) . ?
C2_2 F3_2 1.335(12) . ?
C3_2 F5_2 1.318(12) . ?
C3_2 F4_2 1.333(12) . ?
C3_2 F6_2 1.335(11) . ?
C4_2 F9_2 1.322(12) . ?
C4_2 F8_2 1.323(12) . ?
C4_2 F7_2 1.349(12) . ?
O1_3 C1_3 1.333(12) . ?
C1_3 C3_3 1.532(11) . ?
C1_3 C2_3 1.544(12) . ?
C1_3 C4_3 1.572(12) . ?
C2_3 F2_3 1.313(12) . ?
C2_3 F3_3 1.323(12) . ?
C2_3 F1_3 1.331(12) . ?
C3_3 F4_3 1.328(12) . ?
C3_3 F5_3 1.334(12) . ?
C3_3 F6_3 1.345(12) . ?
C4_3 F8_3 1.301(12) . ?
C4_3 F7_3 1.323(12) . ?
C4_3 F9_3 1.338(12) . ?
O1_4 C1_4 1.368(12) . ?
C1_4 C3_4 1.546(12) . ?
C1_4 C2_4 1.549(12) . ?
C1_4 C4_4 1.555(12) . ?
C2_4 F3_4 1.319(13) . ?
C2_4 F2_4 1.329(12) . ?
C2_4 F1_4 1.345(13) . ?
C3_4 F4_4 1.326(12) . ?
C3_4 F6_4 1.339(12) . ?
C3_4 F5_4 1.339(13) . ?
C4_4 F9_4 1.333(13) . ?
C4_4 F8_4 1.336(12) . ?
C4_4 F7_4 1.345(13) . ?
O1_5 C1_5 1.345(7) . ?
C1_5 C3_5 1.532(8) . ?
C1_5 C4_5 1.558(9) . ?
C1_5 C2_5 1.566(9) . ?
C2_5 F1_5 1.316(8) . ?
C2_5 F2_5 1.326(8) . ?
C2_5 F3_5 1.346(9) . ?
C3_5 F6_5 1.317(8) . ?
C3_5 F4_5 1.332(8) . ?
C3_5 F5_5 1.350(9) . ?
C4_5 F9_5 1.304(9) . ?
C4_5 F7_5 1.345(9) . ?
C4_5 F8_5 1.355(8) . ?
O1_6 C1_6 1.340(10) . ?
C1_6 C4_6 1.544(11) . ?
C1_6 C2_6 1.551(11) . ?
C1_6 C3_6 1.565(11) . ?
C2_6 F1_6 1.320(11) . ?
C2_6 F3_6 1.338(11) . ?
C2_6 F2_6 1.344(11) . ?
C3_6 F6_6 1.319(11) . ?
C3_6 F4_6 1.334(11) . ?
C3_6 F5_6 1.345(11) . ?
C4_6 F8_6 1.338(11) . ?
C4_6 F9_6 1.339(11) . ?
C4_6 F7_6 1.349(11) . ?
O1_7 C1_7 1.367(7) . ?
C1_7 C4_7 1.539(9) . ?
C1_7 C2_7 1.540(9) . ?
C1_7 C3_7 1.560(9) . ?
C2_7 F1_7 1.324(8) . ?
C2_7 F2_7 1.335(8) . ?
C2_7 F3_7 1.340(9) . ?
C3_7 F4_7 1.331(8) . ?
C3_7 F6_7 1.337(8) . ?
C3_7 F5_7 1.337(9) . ?
C4_7 F7_7 1.338(9) . ?
C4_7 F9_7 1.340(9) . ?
C4_7 F8_7 1.352(8) . ?
O1_8 C1_8 1.358(8) . ?
C1_8 C4_8 1.542(8) . ?
C1_8 C2_8 1.545(8) . ?
C1_8 C3_8 1.568(8) . ?
C2_8 F3_8 1.318(8) . ?
C2_8 F1_8 1.328(8) . ?
C2_8 F2_8 1.355(8) . ?
C3_8 F6_8 1.308(8) . ?
C3_8 F4_8 1.330(7) . ?
C3_8 F5_8 1.344(8) . ?
C4_8 F9_8 1.325(8) . ?
C4_8 F8_8 1.330(8) . ?
C4_8 F7_8 1.342(7) . ?
O1_9 C1_9 1.366(14) . ?
C1_9 C3_9 1.542(13) . ?
C1_9 C4_9 1.547(13) . ?
C1_9 C2_9 1.556(13) . ?
C2_9 F3_9 1.328(14) . ?
C2_9 F2_9 1.329(14) . ?
C2_9 F1_9 1.339(14) . ?
C3_9 F5_9 1.330(14) . ?
C3_9 F4_9 1.335(14) . ?
C3_9 F6_9 1.343(14) . ?
C4_9 F9_9 1.327(14) . ?
C4_9 F7_9 1.329(14) . ?
C4_9 F8_9 1.329(14) . ?
O1_11 C1_11 1.340(12) . ?
C1_11 C4_11 1.536(12) . ?
C1_11 C3_11 1.547(12) . ?
C1_11 C2_11 1.555(12) . ?
C2_11 F1_11 1.305(12) . ?
C2_11 F2_11 1.322(12) . ?
C2_11 F3_11 1.323(12) . ?
C3_11 F4_11 1.320(12) . ?
C3_11 F6_11 1.322(12) . ?
C3_11 F5_11 1.326(12) . ?
C4_11 F8_11 1.325(12) . ?
C4_11 F9_11 1.325(12) . ?
C4_11 F7_11 1.354(13) . ?
O1_13 C1_13 1.350(13) . ?
C1_13 C4_13 1.537(12) . ?
C1_13 C3_13 1.539(12) . ?
C1_13 C2_13 1.561(13) . ?
C2_13 F2_13 1.319(13) . ?
C2_13 F1_13 1.338(13) . ?
C2_13 F3_13 1.339(13) . ?
C3_13 F5_13 1.329(13) . ?
C3_13 F4_13 1.338(13) . ?
C3_13 F6_13 1.339(13) . ?
C4_13 F9_13 1.330(13) . ?
C4_13 F7_13 1.334(13) . ?
C4_13 F8_13 1.348(13) . ?
O1_12 C1_12 1.350(14) . ?
C1_12 C2_12 1.553(13) . ?
C1_12 C3_12 1.554(13) . ?
C1_12 C4_12 1.556(13) . ?
C2_12 F3_12 1.328(14) . ?
C2_12 F1_12 1.338(14) . ?
C2_12 F2_12 1.340(14) . ?
C3_12 F6_12 1.326(14) . ?
C3_12 F4_12 1.329(14) . ?
C3_12 F5_12 1.340(14) . ?
C4_12 F7_12 1.318(14) . ?
C4_12 F8_12 1.327(14) . ?
C4_12 F9_12 1.344(14) . ?
O1_14 C1_14 1.360(15) . ?
C1_14 C2_14 1.543(13) . ?
C1_14 C3_14 1.551(13) . ?
C1_14 C4_14 1.553(13) . ?
C2_14 F2_14 1.331(14) . ?
C2_14 F1_14 1.335(14) . ?
C2_14 F3_14 1.339(14) . ?
C3_14 F5_14 1.327(14) . ?
C3_14 F4_14 1.329(14) . ?
C3_14 F6_14 1.338(14) . ?
C4_14 F8_14 1.324(14) . ?
C4_14 F7_14 1.325(14) . ?
C4_14 F9_14 1.339(14) . ?
C1_15 C5_15 1.409(9) . ?
C1_15 C2_15 1.416(8) . ?
C1_15 C10_15 1.510(9) . ?
C2_15 C3_15 1.421(9) . ?
C2_15 C9_15 1.502(9) . ?
C3_15 C4_15 1.422(8) . ?
C3_15 C8_15 1.500(8) . ?
C4_15 C5_15 1.434(8) . ?
C4_15 C7_15 1.484(9) . ?
C5_15 C6_15 1.500(8) . ?
C6_15 H6A_15 0.9800 . ?
C6_15 H6B_15 0.9800 . ?
C6_15 H6C_15 0.9800 . ?
C7_15 H7A_15 0.9800 . ?
C7_15 H7B_15 0.9800 . ?
C7_15 H7C_15 0.9800 . ?
C8_15 H8A_15 0.9800 . ?
C8_15 H8B_15 0.9800 . ?
C8_15 H8C_15 0.9800 . ?
C9_15 H9A_15 0.9800 . ?
C9_15 H9B_15 0.9800 . ?
C9_15 H9C_15 0.9800 . ?
C10_15 H10A_15 0.9800 . ?
C10_15 H10B_15 0.9800 . ?
C10_15 H10C_15 0.9800 . ?
C1_16 C5_16 1.419(8) . ?
C1_16 C2_16 1.422(8) . ?
C1_16 C10_16 1.510(8) . ?
C2_16 C3_16 1.425(8) . ?
C2_16 C9_16 1.494(9) . ?
C3_16 C4_16 1.415(9) . ?
C3_16 C8_16 1.494(8) . ?
C4_16 C5_16 1.411(8) . ?
C4_16 C7_16 1.495(9) . ?
C5_16 C6_16 1.495(9) . ?
C6_16 H6A_16 0.9800 . ?
C6_16 H6B_16 0.9800 . ?
C6_16 H6C_16 0.9800 . ?
C7_16 H7A_16 0.9800 . ?
C7_16 H7B_16 0.9800 . ?
C7_16 H7C_16 0.9800 . ?
C8_16 H8A_16 0.9800 . ?
C8_16 H8B_16 0.9800 . ?
C8_16 H8C_16 0.9800 . ?
C9_16 H9A_16 0.9800 . ?
C9_16 H9B_16 0.9800 . ?
C9_16 H9C_16 0.9800 . ?
C10_16 H10A_16 0.9800 . ?
C10_16 H10B_16 0.9800 . ?
C10_16 H10C_16 0.9800 . ?
C1_17 C5_17 1.402(9) . ?
C1_17 C2_17 1.416(8) . ?
C1_17 C10_17 1.514(9) . ?
C2_17 C3_17 1.412(8) . ?
C2_17 C9_17 1.518(8) . ?
C3_17 C4_17 1.417(9) . ?
C3_17 C8_17 1.498(8) . ?
C4_17 C5_17 1.426(9) . ?
C4_17 C7_17 1.479(9) . ?
C5_17 C6_17 1.496(9) . ?
C6_17 H6A_17 0.9800 . ?
C6_17 H6B_17 0.9800 . ?
C6_17 H6C_17 0.9800 . ?
C7_17 H7A_17 0.9800 . ?
C7_17 H7B_17 0.9800 . ?
C7_17 H7C_17 0.9800 . ?
C8_17 H8A_17 0.9800 . ?
C8_17 H8B_17 0.9800 . ?
C8_17 H8C_17 0.9800 . ?
C9_17 H9A_17 0.9800 . ?
C9_17 H9B_17 0.9800 . ?
C9_17 H9C_17 0.9800 . ?
C10_17 H10A_17 0.9800 . ?
C10_17 H10B_17 0.9800 . ?
C10_17 H10C_17 0.9800 . ?
C1_18 C2_18 1.413(8) . ?
C1_18 C5_18 1.421(9) . ?
C1_18 C10_18 1.525(9) . ?
C2_18 C3_18 1.416(8) . ?
C2_18 C9_18 1.509(8) . ?
C3_18 C4_18 1.412(9) . ?
C3_18 C8_18 1.512(9) . ?
C4_18 C5_18 1.416(9) . ?
C4_18 C7_18 1.502(9) . ?
C5_18 C6_18 1.486(9) . ?
C6_18 H6A_18 0.9800 . ?
C6_18 H6B_18 0.9800 . ?
C6_18 H6C_18 0.9800 . ?
C7_18 H7A_18 0.9800 . ?
C7_18 H7B_18 0.9800 . ?
C7_18 H7C_18 0.9800 . ?
C8_18 H8A_18 0.9800 . ?
C8_18 H8B_18 0.9800 . ?
C8_18 H8C_18 0.9800 . ?
C9_18 H9A_18 0.9800 . ?
C9_18 H9B_18 0.9800 . ?
C9_18 H9C_18 0.9800 . ?
C10_18 H10A_18 0.9800 . ?
C10_18 H10B_18 0.9800 . ?
C10_18 H10C_18 0.9800 . ?
C1_19 C5_19 1.412(8) . ?
C1_19 C2_19 1.430(8) . ?
C1_19 C10_19 1.499(9) . ?
C2_19 C3_19 1.403(9) . ?
C2_19 C9_19 1.503(8) . ?
C3_19 C4_19 1.423(9) . ?
C3_19 C8_19 1.516(9) . ?
C4_19 C5_19 1.415(8) . ?
C4_19 C7_19 1.495(9) . ?
C5_19 C6_19 1.504(8) . ?
C6_19 H6A_19 0.9800 . ?
C6_19 H6B_19 0.9800 . ?
C6_19 H6C_19 0.9800 . ?
C7_19 H7A_19 0.9800 . ?
C7_19 H7B_19 0.9800 . ?
C7_19 H7C_19 0.9800 . ?
C8_19 H8A_19 0.9800 . ?
C8_19 H8B_19 0.9800 . ?
C8_19 H8C_19 0.9800 . ?
C9_19 H9A_19 0.9800 . ?
C9_19 H9B_19 0.9800 . ?
C9_19 H9C_19 0.9800 . ?
C10_19 H10A_19 0.9800 . ?
C10_19 H10B_19 0.9800 . ?
C10_19 H10C_19 0.9800 . ?
C1_20 C5_20 1.410(9) . ?
C1_20 C2_20 1.429(8) . ?
C1_20 C10_20 1.503(9) . ?
C2_20 C3_20 1.418(9) . ?
C2_20 C9_20 1.508(9) . ?
C3_20 C4_20 1.415(9) . ?
C3_20 C8_20 1.501(9) . ?
C4_20 C5_20 1.429(9) . ?
C4_20 C7_20 1.496(9) . ?
C5_20 C6_20 1.500(9) . ?
C6_20 H6A_20 0.9800 . ?
C6_20 H6B_20 0.9800 . ?
C6_20 H6C_20 0.9800 . ?
C7_20 H7A_20 0.9800 . ?
C7_20 H7B_20 0.9800 . ?
C7_20 H7C_20 0.9800 . ?
C8_20 H8A_20 0.9800 . ?
C8_20 H8B_20 0.9800 . ?
C8_20 H8C_20 0.9800 . ?
C9_20 H9A_20 0.9800 . ?
C9_20 H9B_20 0.9800 . ?
C9_20 H9C_20 0.9800 . ?
C10_20 H10A_20 0.9800 . ?
C10_20 H10B_20 0.9800 . ?
C10_20 H10C_20 0.9800 . ?
O1_10 C1_10 1.364(14) . ?
C1_10 C4_10 1.542(13) . ?
C1_10 C2_10 1.546(13) . ?
C1_10 C3_10 1.564(13) . ?
C2_10 F1_10 1.322(13) . ?
C2_10 F2_10 1.329(14) . ?
C2_10 F3_10 1.334(14) . ?
C3_10 F4_10 1.328(13) . ?
C3_10 F6_10 1.334(13) . ?
C3_10 F5_10 1.338(13) . ?
C4_10 F9_10 1.328(13) . ?
C4_10 F8_10 1.330(14) . ?
C4_10 F7_10 1.330(14) . ?
O1_21 C1_21 1.358(14) . ?
C1_21 C2_21 1.541(13) . ?
C1_21 C3_21 1.552(13) . ?
C1_21 C4_21 1.558(13) . ?
C2_21 F1_21 1.323(14) . ?
C2_21 F2_21 1.332(14) . ?
C2_21 F3_21 1.340(14) . ?
C3_21 F4_21 1.327(14) . ?
C3_21 F5_21 1.334(14) . ?
C3_21 F6_21 1.343(14) . ?
C4_21 F8_21 1.299(14) . ?
C4_21 F7_21 1.332(14) . ?
C4_21 F9_21 1.346(14) . ?

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
N4 Ga1 N3 76.2(2) . . ?
N4 Ga1 N1 75.6(2) . . ?
N3 Ga1 N1 74.7(2) . . ?
N4 Ga1 Al1 111.06(16) . . ?
N3 Ga1 Al1 165.80(15) . . ?
N1 Ga1 Al1 118.44(16) . . ?
N4 Ga1 Al3 111.14(18) . . ?
N3 Ga1 Al3 105.67(16) . . ?
N1 Ga1 Al3 173.26(17) . . ?
Al1 Ga1 Al3 60.59(7) . . ?
N4 Ga1 Al2 170.80(17) . . ?
N3 Ga1 Al2 110.72(16) . . ?
N1 Ga1 Al2 111.70(17) . . ?
Al1 Ga1 Al2 60.86(7) . . ?
Al3 Ga1 Al2 61.72(7) . . ?
N2 Ga2 N5 75.8(2) . . ?
N2 Ga2 N6 75.6(2) . . ?
N5 Ga2 N6 76.0(2) . . ?
N2 Ga2 Al6 105.92(17) . . ?
N5 Ga2 Al6 173.3(2) . . ?
N6 Ga2 Al6 110.8(2) . . ?
N2 Ga2 Al5 166.30(16) . . ?
N5 Ga2 Al5 116.62(18) . . ?
N6 Ga2 Al5 111.87(17) . . ?
Al6 Ga2 Al5 61.03(7) . . ?
N2 Ga2 Al4 110.28(18) . . ?
N5 Ga2 Al4 111.1(2) . . ?
N6 Ga2 Al4 171.49(19) . . ?
Al6 Ga2 Al4 62.19(7) . . ?
Al5 Ga2 Al4 61.07(7) . . ?
C2_16 Al1 C3_16 35.7(2) . . ?
C2_16 Al1 C1_16 35.4(2) . . ?
C3_16 Al1 C1_16 58.5(2) . . ?
C2_16 Al1 C4_16 58.4(2) . . ?
C3_16 Al1 C4_16 34.6(2) . . ?
C1_16 Al1 C4_16 57.8(2) . . ?
C2_16 Al1 C5_16 57.8(2) . . ?
C3_16 Al1 C5_16 57.1(2) . . ?
C1_16 Al1 C5_16 34.5(2) . . ?
C4_16 Al1 C5_16 34.0(2) . . ?
C2_16 Al1 Ga1 132.93(18) . . ?
C3_16 Al1 Ga1 167.97(19) . . ?
C1_16 Al1 Ga1 114.96(16) . . ?
C4_16 Al1 Ga1 153.17(19) . . ?
C5_16 Al1 Ga1 124.36(17) . . ?
C2_16 Al1 Al3 164.02(18) . . ?
C3_16 Al1 Al3 130.43(17) . . ?
C1_16 Al1 Al3 157.02(19) . . ?
C4_16 Al1 Al3 115.44(19) . . ?
C5_16 Al1 Al3 126.83(19) . . ?
Ga1 Al1 Al3 59.84(6) . . ?
C2_16 Al1 Al2 113.98(18) . . ?
C3_16 Al1 Al2 117.02(19) . . ?
C1_16 Al1 Al2 138.5(2) . . ?
C4_16 Al1 Al2 144.30(19) . . ?
C5_16 Al1 Al2 171.75(18) . . ?
Ga1 Al1 Al2 59.96(7) . . ?
Al3 Al1 Al2 61.16(8) . . ?
C5_15 Al2 C4_15 36.1(2) . . ?
C5_15 Al2 C3_15 59.2(2) . . ?
C4_15 Al2 C3_15 35.6(2) . . ?
C5_15 Al2 C2_15 58.7(2) . . ?
C4_15 Al2 C2_15 59.1(2) . . ?
C3_15 Al2 C2_15 35.2(2) . . ?
C5_15 Al2 C1_15 35.0(2) . . ?
C4_15 Al2 C1_15 58.9(2) . . ?
C3_15 Al2 C1_15 58.3(2) . . ?
C2_15 Al2 C1_15 34.8(2) . . ?
C5_15 Al2 Ga1 155.3(2) . . ?
C4_15 Al2 Ga1 165.69(19) . . ?
C3_15 Al2 Ga1 132.02(19) . . ?
C2_15 Al2 Ga1 115.55(19) . . ?
C1_15 Al2 Ga1 125.6(2) . . ?
C5_15 Al2 Al1 114.9(2) . . ?
C4_15 Al2 Al1 131.67(19) . . ?
C3_15 Al2 Al1 165.7(2) . . ?
C2_15 Al2 Al1 155.7(2) . . ?
C1_15 Al2 Al1 125.65(19) . . ?
Ga1 Al2 Al1 59.17(6) . . ?
C5_15 Al2 Al3 142.0(2) . . ?
C4_15 Al2 Al3 115.9(2) . . ?
C3_15 Al2 Al3 116.3(2) . . ?
C2_15 Al2 Al3 141.7(2) . . ?
C1_15 Al2 Al3 174.3(2) . . ?
Ga1 Al2 Al3 58.89(7) . . ?
Al1 Al2 Al3 59.09(8) . . ?
C3_17 Al3 C4_17 35.8(2) . . ?
C3_17 Al3 C2_17 35.6(2) . . ?
C4_17 Al3 C2_17 58.8(2) . . ?
C3_17 Al3 C5_17 58.8(2) . . ?
C4_17 Al3 C5_17 35.2(2) . . ?
C2_17 Al3 C5_17 57.8(2) . . ?
C3_17 Al3 C1_17 58.5(2) . . ?
C4_17 Al3 C1_17 57.9(3) . . ?
C2_17 Al3 C1_17 34.8(2) . . ?
C5_17 Al3 C1_17 34.0(2) . . ?
C3_17 Al3 Ga1 171.8(2) . . ?
C4_17 Al3 Ga1 151.0(2) . . ?
C2_17 Al3 Ga1 137.4(2) . . ?
C5_17 Al3 Ga1 124.0(2) . . ?
C1_17 Al3 Ga1 118.57(19) . . ?
C3_17 Al3 Al1 116.28(19) . . ?
C4_17 Al3 Al1 145.6(2) . . ?
C2_17 Al3 Al1 112.59(19) . . ?
C5_17 Al3 Al1 169.8(2) . . ?
C1_17 Al3 Al1 136.0(2) . . ?
Ga1 Al3 Al1 59.57(6) . . ?
C3_17 Al3 Al2 126.0(2) . . ?
C4_17 Al3 Al2 114.4(2) . . ?
C2_17 Al3 Al2 158.2(2) . . ?
C5_17 Al3 Al2 130.5(2) . . ?
C1_17 Al3 Al2 162.8(2) . . ?
Ga1 Al3 Al2 59.39(7) . . ?
Al1 Al3 Al2 59.75(8) . . ?
C1_18 Al4 C5_18 36.0(2) . . ?
C1_18 Al4 C2_18 35.7(2) . . ?
C5_18 Al4 C2_18 59.3(2) . . ?
C1_18 Al4 C4_18 59.2(3) . . ?
C5_18 Al4 C4_18 35.2(2) . . ?
C2_18 Al4 C4_18 58.7(2) . . ?
C1_18 Al4 C3_18 58.7(2) . . ?
C5_18 Al4 C3_18 58.3(2) . . ?
C2_18 Al4 C3_18 35.1(2) . . ?
C4_18 Al4 C3_18 34.7(2) . . ?
C1_18 Al4 Ga2 166.3(2) . . ?
C5_18 Al4 Ga2 155.3(2) . . ?
C2_18 Al4 Ga2 132.65(19) . . ?
C4_18 Al4 Ga2 125.6(2) . . ?
C3_18 Al4 Ga2 116.61(19) . . ?
C1_18 Al4 Al5 131.06(19) . . ?
C5_18 Al4 Al5 114.7(2) . . ?
C2_18 Al4 Al5 165.0(2) . . ?
C4_18 Al4 Al5 125.7(2) . . ?
C3_18 Al4 Al5 156.4(2) . . ?
Ga2 Al4 Al5 58.91(7) . . ?
C1_18 Al4 Al6 116.0(2) . . ?
C5_18 Al4 Al6 142.4(2) . . ?
C2_18 Al4 Al6 116.0(2) . . ?
C4_18 Al4 Al6 174.6(2) . . ?
C3_18 Al4 Al6 141.6(2) . . ?
Ga2 Al4 Al6 58.32(8) . . ?
Al5 Al4 Al6 59.02(8) . . ?
C2_19 Al5 C1_19 35.7(2) . . ?
C2_19 Al5 C3_19 34.7(2) . . ?
C1_19 Al5 C3_19 58.0(2) . . ?
C2_19 Al5 C5_19 58.0(2) . . ?
C1_19 Al5 C5_19 34.7(2) . . ?
C3_19 Al5 C5_19 57.0(2) . . ?
C2_19 Al5 C4_19 57.9(2) . . ?
C1_19 Al5 C4_19 57.8(2) . . ?
C3_19 Al5 C4_19 34.5(2) . . ?
C5_19 Al5 C4_19 34.1(2) . . ?
C2_19 Al5 Ga2 169.6(2) . . ?
C1_19 Al5 Ga2 134.19(18) . . ?
C3_19 Al5 Ga2 151.1(2) . . ?
C5_19 Al5 Ga2 115.44(16) . . ?
C4_19 Al5 Ga2 122.20(19) . . ?
C2_19 Al5 Al6 129.86(18) . . ?
C1_19 Al5 Al6 163.29(18) . . ?
C3_19 Al5 Al6 115.8(2) . . ?
C5_19 Al5 Al6 158.3(2) . . ?
C4_19 Al5 Al6 127.5(2) . . ?
Ga2 Al5 Al6 59.45(7) . . ?
C2_19 Al5 Al4 118.1(2) . . ?
C1_19 Al5 Al4 114.0(2) . . ?
C3_19 Al5 Al4 146.5(2) . . ?
C5_19 Al5 Al4 137.21(19) . . ?
C4_19 Al5 Al4 171.2(2) . . ?
Ga2 Al5 Al4 60.02(7) . . ?
Al6 Al5 Al4 61.30(8) . . ?
C1_20 Al6 C2_20 36.4(2) . . ?
C1_20 Al6 C5_20 35.6(2) . . ?
C2_20 Al6 C5_20 59.2(2) . . ?
C1_20 Al6 C3_20 59.3(2) . . ?
C2_20 Al6 C3_20 35.3(2) . . ?
C5_20 Al6 C3_20 58.1(2) . . ?
C1_20 Al6 C4_20 59.1(3) . . ?
C2_20 Al6 C4_20 58.6(3) . . ?
C5_20 Al6 C4_20 35.1(2) . . ?
C3_20 Al6 C4_20 34.4(2) . . ?
C1_20 Al6 Ga2 170.1(2) . . ?
C2_20 Al6 Ga2 151.5(2) . . ?
C5_20 Al6 Ga2 135.9(2) . . ?
C3_20 Al6 Ga2 123.59(19) . . ?
C4_20 Al6 Ga2 117.0(2) . . ?
C1_20 Al6 Al5 116.2(2) . . ?
C2_20 Al6 Al5 145.1(2) . . ?
C5_20 Al6 Al5 113.7(2) . . ?
C3_20 Al6 Al5 171.4(2) . . ?
C4_20 Al6 Al5 137.3(2) . . ?
Ga2 Al6 Al5 59.52(7) . . ?
C1_20 Al6 Al4 127.5(2) . . ?
C2_20 Al6 Al4 114.3(2) . . ?
C5_20 Al6 Al4 160.3(2) . . ?
C3_20 Al6 Al4 128.9(2) . . ?
C4_20 Al6 Al4 160.7(2) . . ?
Ga2 Al6 Al4 59.48(8) . . ?
Al5 Al6 Al4 59.68(9) . . ?
O1_8 Al7 O1_6 112.7(5) . . ?
O1_8 Al7 O1_5 107.2(3) . . ?
O1_6 Al7 O1_5 110.8(5) . . ?
O1_8 Al7 O1_7 109.0(3) . . ?
O1_6 Al7 O1_7 104.7(5) . . ?
O1_5 Al7 O1_7 112.5(3) . . ?
O1_9 Al8 O1_13 123.2(15) . . ?
O1_4 Al8 O1_3 106.2(11) . . ?
O1_4 Al8 O1_2 108.4(9) . . ?
O1_3 Al8 O1_2 107.7(9) . . ?
O1_9 Al8 O1_11 98.1(15) . . ?
O1_13 Al8 O1_11 108.5(10) . . ?
O1_4 Al8 O1_1 109.0(9) . . ?
O1_3 Al8 O1_1 113.9(7) . . ?
O1_2 Al8 O1_1 111.3(6) . . ?
O1_9 Al8 O1_21 110.6(16) . . ?
O1_13 Al8 O1_21 99.7(12) . . ?
O1_11 Al8 O1_21 118.0(12) . . ?
C1 N1 C2 110.3(7) . . ?
C1 N1 C9 110.7(6) . . ?
C2 N1 C9 112.2(7) . . ?
C1 N1 Ga1 108.6(5) . . ?
C2 N1 Ga1 103.9(5) . . ?
C9 N1 Ga1 111.0(5) . . ?
C13 N2 C17 110.9(7) . . ?
C13 N2 C12 114.7(7) . . ?
C17 N2 C12 109.0(7) . . ?
C13 N2 Ga2 103.2(5) . . ?
C17 N2 Ga2 106.7(4) . . ?
C12 N2 Ga2 111.9(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.5(7) . . ?
N1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 N3 C5 110.2(6) . . ?
C3 N3 C4 113.4(6) . . ?
C5 N3 C4 108.2(6) . . ?
C3 N3 Ga1 114.0(4) . . ?
C5 N3 Ga1 107.6(4) . . ?
C4 N3 Ga1 103.0(4) . . ?
C6 N4 C8 113.7(7) . . ?
C6 N4 C7 111.7(6) . . ?
C8 N4 C7 109.2(6) . . ?
C6 N4 Ga1 110.8(5) . . ?
C8 N4 Ga1 103.5(5) . . ?
C7 N4 Ga1 107.5(5) . . ?
C10 N5 C11 109.0(7) . . ?
C10 N5 C18 110.7(7) . . ?
C11 N5 C18 112.5(7) . . ?
C10 N5 Ga2 109.3(5) . . ?
C11 N5 Ga2 103.3(5) . . ?
C18 N5 Ga2 111.8(5) . . ?
C15 N6 C14 111.1(7) . . ?
C15 N6 C16 110.9(7) . . ?
C14 N6 C16 112.3(7) . . ?
C15 N6 Ga2 108.3(5) . . ?
C14 N6 Ga2 111.1(5) . . ?
C16 N6 Ga2 102.7(5) . . ?
N3 C3 C2 111.1(6) . . ?
N3 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C6 109.4(6) . . ?
N3 C4 H4A 109.8 . . ?
C6 C4 H4A 109.8 . . ?
N3 C4 H4B 109.8 . . ?
C6 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 C4 112.8(6) . . ?
N4 C6 H6A 109.0 . . ?
C4 C6 H6A 109.0 . . ?
N4 C6 H6B 109.0 . . ?
C4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 112.0(7) . . ?
N4 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C8 110.8(7) . . ?
N1 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 112.4(7) . . ?
N5 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N5 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 C11 111.5(7) . . ?
N2 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N2 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 C14 112.0(7) . . ?
N2 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N6 C14 C13 111.9(7) . . ?
N6 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N6 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 N6 113.6(7) . . ?
C18 C16 H16A 108.8 . . ?
N6 C16 H16A 108.8 . . ?
C18 C16 H16B 108.8 . . ?
N6 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 N5 111.2(7) . . ?
C16 C18 H18A 109.4 . . ?
N5 C18 H18A 109.4 . . ?
C16 C18 H18B 109.4 . . ?
N5 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C1_1 O1_1 Al8 148.4(6) . . ?
O1_1 C1_1 C3_1 107.7(6) . . ?
O1_1 C1_1 C2_1 110.6(7) . . ?
C3_1 C1_1 C2_1 108.9(6) . . ?
O1_1 C1_1 C4_1 111.4(7) . . ?
C3_1 C1_1 C4_1 109.8(7) . . ?
C2_1 C1_1 C4_1 108.3(6) . . ?
F1_1 C2_1 F3_1 107.9(8) . . ?
F1_1 C2_1 F2_1 108.0(7) . . ?
F3_1 C2_1 F2_1 106.5(8) . . ?
F1_1 C2_1 C1_1 111.6(7) . . ?
F3_1 C2_1 C1_1 111.2(7) . . ?
F2_1 C2_1 C1_1 111.4(7) . . ?
F6_1 C3_1 F5_1 107.5(7) . . ?
F6_1 C3_1 F4_1 107.3(7) . . ?
F5_1 C3_1 F4_1 106.5(7) . . ?
F6_1 C3_1 C1_1 114.1(7) . . ?
F5_1 C3_1 C1_1 111.3(7) . . ?
F4_1 C3_1 C1_1 109.8(7) . . ?
F9_1 C4_1 F8_1 109.9(8) . . ?
F9_1 C4_1 F7_1 107.4(8) . . ?
F8_1 C4_1 F7_1 106.8(8) . . ?
F9_1 C4_1 C1_1 110.3(7) . . ?
F8_1 C4_1 C1_1 111.5(7) . . ?
F7_1 C4_1 C1_1 110.8(7) . . ?
C1_2 O1_2 Al8 149.2(9) . . ?
O1_2 C1_2 C4_2 114.1(11) . . ?
O1_2 C1_2 C3_2 112.1(9) . . ?
C4_2 C1_2 C3_2 109.8(9) . . ?
O1_2 C1_2 C2_2 101.4(9) . . ?
C4_2 C1_2 C2_2 109.8(9) . . ?
C3_2 C1_2 C2_2 109.2(9) . . ?
F2_2 C2_2 F1_2 109.6(12) . . ?
F2_2 C2_2 F3_2 106.3(12) . . ?
F1_2 C2_2 F3_2 107.9(12) . . ?
F2_2 C2_2 C1_2 112.5(11) . . ?
F1_2 C2_2 C1_2 111.7(10) . . ?
F3_2 C2_2 C1_2 108.5(10) . . ?
F5_2 C3_2 F4_2 109.3(11) . . ?
F5_2 C3_2 F6_2 107.7(11) . . ?
F4_2 C3_2 F6_2 107.9(11) . . ?
F5_2 C3_2 C1_2 113.1(10) . . ?
F4_2 C3_2 C1_2 106.8(9) . . ?
F6_2 C3_2 C1_2 111.9(11) . . ?
F9_2 C4_2 F8_2 106.1(12) . . ?
F9_2 C4_2 F7_2 104.2(12) . . ?
F8_2 C4_2 F7_2 109.1(12) . . ?
F9_2 C4_2 C1_2 111.9(11) . . ?
F8_2 C4_2 C1_2 112.0(11) . . ?
F7_2 C4_2 C1_2 113.0(11) . . ?
C1_3 O1_3 Al8 156.5(17) . . ?
O1_3 C1_3 C3_3 111.2(12) . . ?
O1_3 C1_3 C2_3 107.2(11) . . ?
C3_3 C1_3 C2_3 110.1(9) . . ?
O1_3 C1_3 C4_3 110.8(12) . . ?
C3_3 C1_3 C4_3 108.1(9) . . ?
C2_3 C1_3 C4_3 109.4(9) . . ?
F2_3 C2_3 F3_3 112.3(12) . . ?
F2_3 C2_3 F1_3 102.4(11) . . ?
F3_3 C2_3 F1_3 107.3(11) . . ?
F2_3 C2_3 C1_3 112.7(10) . . ?
F3_3 C2_3 C1_3 110.7(10) . . ?
F1_3 C2_3 C1_3 111.0(10) . . ?
F4_3 C3_3 F5_3 105.7(12) . . ?
F4_3 C3_3 F6_3 107.1(12) . . ?
F5_3 C3_3 F6_3 105.5(12) . . ?
F4_3 C3_3 C1_3 113.1(12) . . ?
F5_3 C3_3 C1_3 112.1(10) . . ?
F6_3 C3_3 C1_3 112.8(10) . . ?
F8_3 C4_3 F7_3 114.1(13) . . ?
F8_3 C4_3 F9_3 105.6(12) . . ?
F7_3 C4_3 F9_3 105.6(12) . . ?
F8_3 C4_3 C1_3 112.7(11) . . ?
F7_3 C4_3 C1_3 108.9(11) . . ?
F9_3 C4_3 C1_3 109.4(10) . . ?
C1_4 O1_4 Al8 152.3(19) . . ?
O1_4 C1_4 C3_4 112.8(13) . . ?
O1_4 C1_4 C2_4 109.7(13) . . ?
C3_4 C1_4 C2_4 110.4(10) . . ?
O1_4 C1_4 C4_4 103.9(13) . . ?
C3_4 C1_4 C4_4 109.4(10) . . ?
C2_4 C1_4 C4_4 110.6(10) . . ?
F3_4 C2_4 F2_4 107.4(12) . . ?
F3_4 C2_4 F1_4 107.2(13) . . ?
F2_4 C2_4 F1_4 105.3(12) . . ?
F3_4 C2_4 C1_4 111.5(11) . . ?
F2_4 C2_4 C1_4 115.5(12) . . ?
F1_4 C2_4 C1_4 109.5(12) . . ?
F4_4 C3_4 F6_4 111.3(13) . . ?
F4_4 C3_4 F5_4 107.7(13) . . ?
F6_4 C3_4 F5_4 107.5(13) . . ?
F4_4 C3_4 C1_4 110.2(12) . . ?
F6_4 C3_4 C1_4 110.3(11) . . ?
F5_4 C3_4 C1_4 109.8(12) . . ?
F9_4 C4_4 F8_4 106.6(12) . . ?
F9_4 C4_4 F7_4 104.6(13) . . ?
F8_4 C4_4 F7_4 109.3(13) . . ?
F9_4 C4_4 C1_4 115.2(12) . . ?
F8_4 C4_4 C1_4 108.9(12) . . ?
F7_4 C4_4 C1_4 111.9(12) . . ?
C1_5 O1_5 Al7 150.1(5) . . ?
O1_5 C1_5 C3_5 111.2(6) . . ?
O1_5 C1_5 C4_5 107.8(6) . . ?
C3_5 C1_5 C4_5 109.2(6) . . ?
O1_5 C1_5 C2_5 109.9(6) . . ?
C3_5 C1_5 C2_5 110.3(6) . . ?
C4_5 C1_5 C2_5 108.3(6) . . ?
F1_5 C2_5 F2_5 109.3(6) . . ?
F1_5 C2_5 F3_5 108.6(6) . . ?
F2_5 C2_5 F3_5 107.6(7) . . ?
F1_5 C2_5 C1_5 111.0(6) . . ?
F2_5 C2_5 C1_5 111.4(6) . . ?
F3_5 C2_5 C1_5 108.9(6) . . ?
F6_5 C3_5 F4_5 108.8(7) . . ?
F6_5 C3_5 F5_5 107.8(7) . . ?
F4_5 C3_5 F5_5 105.1(7) . . ?
F6_5 C3_5 C1_5 112.9(6) . . ?
F4_5 C3_5 C1_5 111.0(6) . . ?
F5_5 C3_5 C1_5 110.9(6) . . ?
F9_5 C4_5 F7_5 107.5(7) . . ?
F9_5 C4_5 F8_5 107.9(7) . . ?
F7_5 C4_5 F8_5 106.1(7) . . ?
F9_5 C4_5 C1_5 112.2(6) . . ?
F7_5 C4_5 C1_5 111.2(7) . . ?
F8_5 C4_5 C1_5 111.6(7) . . ?
C1_6 O1_6 Al7 146.2(11) . . ?
O1_6 C1_6 C4_6 113.2(9) . . ?
O1_6 C1_6 C2_6 107.1(9) . . ?
C4_6 C1_6 C2_6 108.2(8) . . ?
O1_6 C1_6 C3_6 110.2(9) . . ?
C4_6 C1_6 C3_6 108.7(8) . . ?
C2_6 C1_6 C3_6 109.4(8) . . ?
F1_6 C2_6 F3_6 106.7(9) . . ?
F1_6 C2_6 F2_6 110.7(10) . . ?
F3_6 C2_6 F2_6 104.1(9) . . ?
F1_6 C2_6 C1_6 110.9(9) . . ?
F3_6 C2_6 C1_6 111.5(9) . . ?
F2_6 C2_6 C1_6 112.7(9) . . ?
F6_6 C3_6 F4_6 109.4(9) . . ?
F6_6 C3_6 F5_6 108.3(9) . . ?
F4_6 C3_6 F5_6 105.6(9) . . ?
F6_6 C3_6 C1_6 113.4(9) . . ?
F4_6 C3_6 C1_6 110.2(8) . . ?
F5_6 C3_6 C1_6 109.6(8) . . ?
F8_6 C4_6 F9_6 109.7(10) . . ?
F8_6 C4_6 F7_6 105.6(10) . . ?
F9_6 C4_6 F7_6 107.3(10) . . ?
F8_6 C4_6 C1_6 112.6(9) . . ?
F9_6 C4_6 C1_6 109.7(9) . . ?
F7_6 C4_6 C1_6 111.8(9) . . ?
C1_7 O1_7 Al7 150.0(5) . . ?
O1_7 C1_7 C4_7 108.4(6) . . ?
O1_7 C1_7 C2_7 111.3(6) . . ?
C4_7 C1_7 C2_7 109.5(6) . . ?
O1_7 C1_7 C3_7 110.1(6) . . ?
C4_7 C1_7 C3_7 108.3(6) . . ?
C2_7 C1_7 C3_7 109.1(6) . . ?
F1_7 C2_7 F2_7 108.4(7) . . ?
F1_7 C2_7 F3_7 105.2(6) . . ?
F2_7 C2_7 F3_7 108.2(7) . . ?
F1_7 C2_7 C1_7 111.1(6) . . ?
F2_7 C2_7 C1_7 113.5(6) . . ?
F3_7 C2_7 C1_7 110.1(6) . . ?
F4_7 C3_7 F6_7 106.7(6) . . ?
F4_7 C3_7 F5_7 107.8(7) . . ?
F6_7 C3_7 F5_7 108.0(7) . . ?
F4_7 C3_7 C1_7 111.6(6) . . ?
F6_7 C3_7 C1_7 111.4(6) . . ?
F5_7 C3_7 C1_7 111.0(6) . . ?
F7_7 C4_7 F9_7 108.3(7) . . ?
F7_7 C4_7 F8_7 108.0(7) . . ?
F9_7 C4_7 F8_7 106.8(7) . . ?
F7_7 C4_7 C1_7 110.1(7) . . ?
F9_7 C4_7 C1_7 110.8(6) . . ?
F8_7 C4_7 C1_7 112.7(7) . . ?
C1_8 O1_8 Al7 146.7(5) . . ?
O1_8 C1_8 C4_8 110.8(5) . . ?
O1_8 C1_8 C2_8 107.0(6) . . ?
C4_8 C1_8 C2_8 109.9(5) . . ?
O1_8 C1_8 C3_8 111.1(5) . . ?
C4_8 C1_8 C3_8 109.1(5) . . ?
C2_8 C1_8 C3_8 108.8(5) . . ?
F3_8 C2_8 F1_8 107.0(7) . . ?
F3_8 C2_8 F2_8 108.2(6) . . ?
F1_8 C2_8 F2_8 106.9(6) . . ?
F3_8 C2_8 C1_8 111.5(6) . . ?
F1_8 C2_8 C1_8 111.3(6) . . ?
F2_8 C2_8 C1_8 111.7(6) . . ?
F6_8 C3_8 F4_8 108.5(6) . . ?
F6_8 C3_8 F5_8 108.2(6) . . ?
F4_8 C3_8 F5_8 106.2(6) . . ?
F6_8 C3_8 C1_8 113.8(6) . . ?
F4_8 C3_8 C1_8 110.2(5) . . ?
F5_8 C3_8 C1_8 109.5(6) . . ?
F9_8 C4_8 F8_8 107.7(6) . . ?
F9_8 C4_8 F7_8 107.6(6) . . ?
F8_8 C4_8 F7_8 106.1(6) . . ?
F9_8 C4_8 C1_8 110.7(6) . . ?
F8_8 C4_8 C1_8 113.6(5) . . ?
F7_8 C4_8 C1_8 110.8(5) . . ?
C1_9 O1_9 Al8 149(3) . . ?
O1_9 C1_9 C3_9 111.0(17) . . ?
O1_9 C1_9 C4_9 108.3(17) . . ?
C3_9 C1_9 C4_9 109.9(14) . . ?
O1_9 C1_9 C2_9 106.2(16) . . ?
C3_9 C1_9 C2_9 111.7(14) . . ?
C4_9 C1_9 C2_9 109.5(14) . . ?
F3_9 C2_9 F2_9 108.3(19) . . ?
F3_9 C2_9 F1_9 107(2) . . ?
F2_9 C2_9 F1_9 108(2) . . ?
F3_9 C2_9 C1_9 112.1(17) . . ?
F2_9 C2_9 C1_9 113.4(18) . . ?
F1_9 C2_9 C1_9 107.0(18) . . ?
F5_9 C3_9 F4_9 108(2) . . ?
F5_9 C3_9 F6_9 106(2) . . ?
F4_9 C3_9 F6_9 105.8(19) . . ?
F5_9 C3_9 C1_9 113(2) . . ?
F4_9 C3_9 C1_9 112.1(18) . . ?
F6_9 C3_9 C1_9 112.1(18) . . ?
F9_9 C4_9 F7_9 105.4(19) . . ?
F9_9 C4_9 F8_9 109(2) . . ?
F7_9 C4_9 F8_9 105.0(19) . . ?
F9_9 C4_9 C1_9 111.6(17) . . ?
F7_9 C4_9 C1_9 112.7(17) . . ?
F8_9 C4_9 C1_9 112.4(17) . . ?
C1_11 O1_11 Al8 144.1(13) . . ?
O1_11 C1_11 C4_11 112.4(11) . . ?
O1_11 C1_11 C3_11 105.2(12) . . ?
C4_11 C1_11 C3_11 108.4(9) . . ?
O1_11 C1_11 C2_11 109.5(11) . . ?
C4_11 C1_11 C2_11 113.6(10) . . ?
C3_11 C1_11 C2_11 107.3(9) . . ?
F1_11 C2_11 F2_11 111.5(12) . . ?
F1_11 C2_11 F3_11 105.8(14) . . ?
F2_11 C2_11 F3_11 105.5(13) . . ?
F1_11 C2_11 C1_11 109.6(11) . . ?
F2_11 C2_11 C1_11 110.6(11) . . ?
F3_11 C2_11 C1_11 113.6(12) . . ?
F4_11 C3_11 F6_11 105.0(12) . . ?
F4_11 C3_11 F5_11 108.6(12) . . ?
F6_11 C3_11 F5_11 107.5(12) . . ?
F4_11 C3_11 C1_11 111.6(10) . . ?
F6_11 C3_11 C1_11 113.7(10) . . ?
F5_11 C3_11 C1_11 110.2(12) . . ?
F8_11 C4_11 F9_11 109.9(11) . . ?
F8_11 C4_11 F7_11 98.9(12) . . ?
F9_11 C4_11 F7_11 106.2(12) . . ?
F8_11 C4_11 C1_11 115.6(11) . . ?
F9_11 C4_11 C1_11 113.7(11) . . ?
F7_11 C4_11 C1_11 111.2(10) . . ?
C1_13 O1_13 Al8 169.0(18) . . ?
O1_13 C1_13 C4_13 108.9(12) . . ?
O1_13 C1_13 C3_13 112.5(12) . . ?
C4_13 C1_13 C3_13 110.2(11) . . ?
O1_13 C1_13 C2_13 104.4(13) . . ?
C4_13 C1_13 C2_13 111.3(11) . . ?
C3_13 C1_13 C2_13 109.5(11) . . ?
F2_13 C2_13 F1_13 110.0(14) . . ?
F2_13 C2_13 F3_13 107.3(13) . . ?
F1_13 C2_13 F3_13 105.8(14) . . ?
F2_13 C2_13 C1_13 114.5(13) . . ?
F1_13 C2_13 C1_13 106.4(13) . . ?
F3_13 C2_13 C1_13 112.6(12) . . ?
F5_13 C3_13 F4_13 107.0(14) . . ?
F5_13 C3_13 F6_13 103.7(13) . . ?
F4_13 C3_13 F6_13 104.6(13) . . ?
F5_13 C3_13 C1_13 112.1(12) . . ?
F4_13 C3_13 C1_13 116.6(13) . . ?
F6_13 C3_13 C1_13 111.8(12) . . ?
F9_13 C4_13 F7_13 106.2(14) . . ?
F9_13 C4_13 F8_13 106.6(14) . . ?
F7_13 C4_13 F8_13 107.4(14) . . ?
F9_13 C4_13 C1_13 116.6(13) . . ?
F7_13 C4_13 C1_13 110.2(12) . . ?
F8_13 C4_13 C1_13 109.4(12) . . ?
C1_12 O1_12 Al7 146(3) . . ?
O1_12 C1_12 C2_12 112.4(19) . . ?
O1_12 C1_12 C3_12 106.5(18) . . ?
C2_12 C1_12 C3_12 108.4(13) . . ?
O1_12 C1_12 C4_12 111.6(18) . . ?
C2_12 C1_12 C4_12 106.8(12) . . ?
C3_12 C1_12 C4_12 111.2(13) . . ?
F3_12 C2_12 F1_12 115.7(19) . . ?
F3_12 C2_12 F2_12 104.8(17) . . ?
F1_12 C2_12 F2_12 106.8(18) . . ?
F3_12 C2_12 C1_12 109.1(15) . . ?
F1_12 C2_12 C1_12 108.1(17) . . ?
F2_12 C2_12 C1_12 112.4(17) . . ?
F6_12 C3_12 F4_12 115(2) . . ?
F6_12 C3_12 F5_12 106.9(19) . . ?
F4_12 C3_12 F5_12 105.3(17) . . ?
F6_12 C3_12 C1_12 110.8(18) . . ?
F4_12 C3_12 C1_12 109.4(15) . . ?
F5_12 C3_12 C1_12 109.4(16) . . ?
F7_12 C4_12 F8_12 111.4(18) . . ?
F7_12 C4_12 F9_12 109.6(18) . . ?
F8_12 C4_12 F9_12 104.8(18) . . ?
F7_12 C4_12 C1_12 109.6(16) . . ?
F8_12 C4_12 C1_12 111.9(16) . . ?
F9_12 C4_12 C1_12 109.5(15) . . ?
C1_14 O1_14 Al7 162(3) . . ?
O1_14 C1_14 C2_14 110.1(17) . . ?
O1_14 C1_14 C3_14 107.5(17) . . ?
C2_14 C1_14 C3_14 110.2(14) . . ?
O1_14 C1_14 C4_14 106.4(17) . . ?
C2_14 C1_14 C4_14 113.1(14) . . ?
C3_14 C1_14 C4_14 109.4(14) . . ?
F2_14 C2_14 F1_14 106.4(19) . . ?
F2_14 C2_14 F3_14 104.4(19) . . ?
F1_14 C2_14 F3_14 105.0(19) . . ?
F2_14 C2_14 C1_14 114.0(18) . . ?
F1_14 C2_14 C1_14 114.5(19) . . ?
F3_14 C2_14 C1_14 111.7(18) . . ?
F5_14 C3_14 F4_14 108(2) . . ?
F5_14 C3_14 F6_14 107(2) . . ?
F4_14 C3_14 F6_14 106(2) . . ?
F5_14 C3_14 C1_14 112.5(18) . . ?
F4_14 C3_14 C1_14 111.5(18) . . ?
F6_14 C3_14 C1_14 111.0(18) . . ?
F8_14 C4_14 F7_14 108(2) . . ?
F8_14 C4_14 F9_14 109(2) . . ?
F7_14 C4_14 F9_14 104(2) . . ?
F8_14 C4_14 C1_14 111.5(18) . . ?
F7_14 C4_14 C1_14 113.3(19) . . ?
F9_14 C4_14 C1_14 111.3(18) . . ?
C5_15 C1_15 C2_15 108.6(6) . . ?
C5_15 C1_15 C10_15 125.8(7) . . ?
C2_15 C1_15 C10_15 125.5(7) . . ?
C5_15 C1_15 Al2 70.5(4) . . ?
C2_15 C1_15 Al2 72.6(4) . . ?
C10_15 C1_15 Al2 125.5(5) . . ?
C1_15 C2_15 C3_15 107.6(6) . . ?
C1_15 C2_15 C9_15 126.5(7) . . ?
C3_15 C2_15 C9_15 125.3(7) . . ?
C1_15 C2_15 Al2 72.6(4) . . ?
C3_15 C2_15 Al2 71.0(4) . . ?
C9_15 C2_15 Al2 128.9(5) . . ?
C2_15 C3_15 C4_15 108.6(6) . . ?
C2_15 C3_15 C8_15 124.6(6) . . ?
C4_15 C3_15 C8_15 126.7(6) . . ?
C2_15 C3_15 Al2 73.7(4) . . ?
C4_15 C3_15 Al2 71.6(4) . . ?
C8_15 C3_15 Al2 124.1(5) . . ?
C3_15 C4_15 C5_15 107.0(6) . . ?
C3_15 C4_15 C7_15 128.6(6) . . ?
C5_15 C4_15 C7_15 124.3(6) . . ?
C3_15 C4_15 Al2 72.8(4) . . ?
C5_15 C4_15 Al2 71.9(4) . . ?
C7_15 C4_15 Al2 122.5(5) . . ?
C1_15 C5_15 C4_15 108.2(6) . . ?
C1_15 C5_15 C6_15 127.8(7) . . ?
C4_15 C5_15 C6_15 123.5(7) . . ?
C1_15 C5_15 Al2 74.5(4) . . ?
C4_15 C5_15 Al2 72.0(4) . . ?
C6_15 C5_15 Al2 126.1(6) . . ?
C5_15 C6_15 H6A_15 109.5 . . ?
C5_15 C6_15 H6B_15 109.5 . . ?
H6A_15 C6_15 H6B_15 109.5 . . ?
C5_15 C6_15 H6C_15 109.5 . . ?
H6A_15 C6_15 H6C_15 109.5 . . ?
H6B_15 C6_15 H6C_15 109.5 . . ?
C4_15 C7_15 H7A_15 109.5 . . ?
C4_15 C7_15 H7B_15 109.5 . . ?
H7A_15 C7_15 H7B_15 109.5 . . ?
C4_15 C7_15 H7C_15 109.5 . . ?
H7A_15 C7_15 H7C_15 109.5 . . ?
H7B_15 C7_15 H7C_15 109.5 . . ?
C3_15 C8_15 H8A_15 109.5 . . ?
C3_15 C8_15 H8B_15 109.5 . . ?
H8A_15 C8_15 H8B_15 109.5 . . ?
C3_15 C8_15 H8C_15 109.5 . . ?
H8A_15 C8_15 H8C_15 109.5 . . ?
H8B_15 C8_15 H8C_15 109.5 . . ?
C2_15 C9_15 H9A_15 109.5 . . ?
C2_15 C9_15 H9B_15 109.5 . . ?
H9A_15 C9_15 H9B_15 109.5 . . ?
C2_15 C9_15 H9C_15 109.5 . . ?
H9A_15 C9_15 H9C_15 109.5 . . ?
H9B_15 C9_15 H9C_15 109.5 . . ?
C1_15 C10_15 H10A_15 109.5 . . ?
C1_15 C10_15 H10B_15 109.5 . . ?
H10A_15 C10_15 H10B_15 109.5 . . ?
C1_15 C10_15 H10C_15 109.5 . . ?
H10A_15 C10_15 H10C_15 109.5 . . ?
H10B_15 C10_15 H10C_15 109.5 . . ?
C5_16 C1_16 C2_16 107.3(5) . . ?
C5_16 C1_16 C10_16 126.5(6) . . ?
C2_16 C1_16 C10_16 125.9(6) . . ?
C5_16 C1_16 Al1 75.0(4) . . ?
C2_16 C1_16 Al1 70.1(3) . . ?
C10_16 C1_16 Al1 125.8(4) . . ?
C1_16 C2_16 C3_16 107.7(6) . . ?
C1_16 C2_16 C9_16 124.8(6) . . ?
C3_16 C2_16 C9_16 127.4(6) . . ?
C1_16 C2_16 Al1 74.5(3) . . ?
C3_16 C2_16 Al1 73.3(3) . . ?
C9_16 C2_16 Al1 121.2(4) . . ?
C4_16 C3_16 C2_16 108.6(5) . . ?
C4_16 C3_16 C8_16 124.8(6) . . ?
C2_16 C3_16 C8_16 126.6(7) . . ?
C4_16 C3_16 Al1 75.5(4) . . ?
C2_16 C3_16 Al1 71.0(3) . . ?
C8_16 C3_16 Al1 120.8(4) . . ?
C5_16 C4_16 C3_16 107.3(6) . . ?
C5_16 C4_16 C7_16 126.7(7) . . ?
C3_16 C4_16 C7_16 125.6(7) . . ?
C5_16 C4_16 Al1 73.4(4) . . ?
C3_16 C4_16 Al1 69.8(4) . . ?
C7_16 C4_16 Al1 127.5(5) . . ?
C4_16 C5_16 C1_16 109.2(6) . . ?
C4_16 C5_16 C6_16 125.5(7) . . ?
C1_16 C5_16 C6_16 125.1(6) . . ?
C4_16 C5_16 Al1 72.6(4) . . ?
C1_16 C5_16 Al1 70.6(4) . . ?
C6_16 C5_16 Al1 126.6(5) . . ?
C5_16 C6_16 H6A_16 109.5 . . ?
C5_16 C6_16 H6B_16 109.5 . . ?
H6A_16 C6_16 H6B_16 109.5 . . ?
C5_16 C6_16 H6C_16 109.5 . . ?
H6A_16 C6_16 H6C_16 109.5 . . ?
H6B_16 C6_16 H6C_16 109.5 . . ?
C4_16 C7_16 H7A_16 109.5 . . ?
C4_16 C7_16 H7B_16 109.5 . . ?
H7A_16 C7_16 H7B_16 109.5 . . ?
C4_16 C7_16 H7C_16 109.5 . . ?
H7A_16 C7_16 H7C_16 109.5 . . ?
H7B_16 C7_16 H7C_16 109.5 . . ?
C3_16 C8_16 H8A_16 109.5 . . ?
C3_16 C8_16 H8B_16 109.5 . . ?
H8A_16 C8_16 H8B_16 109.5 . . ?
C3_16 C8_16 H8C_16 109.5 . . ?
H8A_16 C8_16 H8C_16 109.5 . . ?
H8B_16 C8_16 H8C_16 109.5 . . ?
C2_16 C9_16 H9A_16 109.5 . . ?
C2_16 C9_16 H9B_16 109.5 . . ?
H9A_16 C9_16 H9B_16 109.5 . . ?
C2_16 C9_16 H9C_16 109.5 . . ?
H9A_16 C9_16 H9C_16 109.5 . . ?
H9B_16 C9_16 H9C_16 109.5 . . ?
C1_16 C10_16 H10A_16 109.5 . . ?
C1_16 C10_16 H10B_16 109.5 . . ?
H10A_16 C10_16 H10B_16 109.5 . . ?
C1_16 C10_16 H10C_16 109.5 . . ?
H10A_16 C10_16 H10C_16 109.5 . . ?
H10B_16 C10_16 H10C_16 109.5 . . ?
C5_17 C1_17 C2_17 108.2(6) . . ?
C5_17 C1_17 C10_17 126.7(7) . . ?
C2_17 C1_17 C10_17 124.9(7) . . ?
C5_17 C1_17 Al3 72.8(4) . . ?
C2_17 C1_17 Al3 69.7(3) . . ?
C10_17 C1_17 Al3 127.9(5) . . ?
C3_17 C2_17 C1_17 108.4(6) . . ?
C3_17 C2_17 C9_17 126.4(6) . . ?
C1_17 C2_17 C9_17 125.0(6) . . ?
C3_17 C2_17 Al3 70.8(4) . . ?
C1_17 C2_17 Al3 75.4(4) . . ?
C9_17 C2_17 Al3 123.4(5) . . ?
C2_17 C3_17 C4_17 107.5(6) . . ?
C2_17 C3_17 C8_17 127.3(7) . . ?
C4_17 C3_17 C8_17 125.1(7) . . ?
C2_17 C3_17 Al3 73.6(4) . . ?
C4_17 C3_17 Al3 73.4(4) . . ?
C8_17 C3_17 Al3 120.7(5) . . ?
C3_17 C4_17 C5_17 107.9(6) . . ?
C3_17 C4_17 C7_17 127.3(8) . . ?
C5_17 C4_17 C7_17 124.6(7) . . ?
C3_17 C4_17 Al3 70.8(4) . . ?
C5_17 C4_17 Al3 75.2(4) . . ?
C7_17 C4_17 Al3 123.2(6) . . ?
C1_17 C5_17 C4_17 107.9(6) . . ?
C1_17 C5_17 C6_17 125.8(8) . . ?
C4_17 C5_17 C6_17 126.0(8) . . ?
C1_17 C5_17 Al3 73.2(4) . . ?
C4_17 C5_17 Al3 69.6(4) . . ?
C6_17 C5_17 Al3 126.9(6) . . ?
C5_17 C6_17 H6A_17 109.5 . . ?
C5_17 C6_17 H6B_17 109.5 . . ?
H6A_17 C6_17 H6B_17 109.5 . . ?
C5_17 C6_17 H6C_17 109.5 . . ?
H6A_17 C6_17 H6C_17 109.5 . . ?
H6B_17 C6_17 H6C_17 109.5 . . ?
C4_17 C7_17 H7A_17 109.5 . . ?
C4_17 C7_17 H7B_17 109.5 . . ?
H7A_17 C7_17 H7B_17 109.5 . . ?
C4_17 C7_17 H7C_17 109.5 . . ?
H7A_17 C7_17 H7C_17 109.5 . . ?
H7B_17 C7_17 H7C_17 109.5 . . ?
C3_17 C8_17 H8A_17 109.5 . . ?
C3_17 C8_17 H8B_17 109.5 . . ?
H8A_17 C8_17 H8B_17 109.5 . . ?
C3_17 C8_17 H8C_17 109.5 . . ?
H8A_17 C8_17 H8C_17 109.5 . . ?
H8B_17 C8_17 H8C_17 109.5 . . ?
C2_17 C9_17 H9A_17 109.5 . . ?
C2_17 C9_17 H9B_17 109.5 . . ?
H9A_17 C9_17 H9B_17 109.5 . . ?
C2_17 C9_17 H9C_17 109.5 . . ?
H9A_17 C9_17 H9C_17 109.5 . . ?
H9B_17 C9_17 H9C_17 109.5 . . ?
C1_17 C10_17 H10A_17 109.5 . . ?
C1_17 C10_17 H10B_17 109.5 . . ?
H10A_17 C10_17 H10B_17 109.5 . . ?
C1_17 C10_17 H10C_17 109.5 . . ?
H10A_17 C10_17 H10C_17 109.5 . . ?
H10B_17 C10_17 H10C_17 109.5 . . ?
C2_18 C1_18 C5_18 108.3(6) . . ?
C2_18 C1_18 C10_18 127.7(7) . . ?
C5_18 C1_18 C10_18 123.8(7) . . ?
C2_18 C1_18 Al4 73.9(3) . . ?
C5_18 C1_18 Al4 73.3(4) . . ?
C10_18 C1_18 Al4 122.9(5) . . ?
C1_18 C2_18 C3_18 107.4(6) . . ?
C1_18 C2_18 C9_18 127.0(6) . . ?
C3_18 C2_18 C9_18 125.5(6) . . ?
C1_18 C2_18 Al4 70.4(3) . . ?
C3_18 C2_18 Al4 74.1(3) . . ?
C9_18 C2_18 Al4 124.7(5) . . ?
C4_18 C3_18 C2_18 108.8(6) . . ?
C4_18 C3_18 C8_18 125.7(7) . . ?
C2_18 C3_18 C8_18 125.0(6) . . ?
C4_18 C3_18 Al4 72.5(4) . . ?
C2_18 C3_18 Al4 70.8(3) . . ?
C8_18 C3_18 Al4 129.0(5) . . ?
C3_18 C4_18 C5_18 107.6(6) . . ?
C3_18 C4_18 C7_18 127.1(7) . . ?
C5_18 C4_18 C7_18 125.2(7) . . ?
C3_18 C4_18 Al4 72.8(4) . . ?
C5_18 C4_18 Al4 70.5(4) . . ?
C7_18 C4_18 Al4 125.7(6) . . ?
C4_18 C5_18 C1_18 107.9(6) . . ?
C4_18 C5_18 C6_18 127.8(7) . . ?
C1_18 C5_18 C6_18 124.1(7) . . ?
C4_18 C5_18 Al4 74.2(5) . . ?
C1_18 C5_18 Al4 70.6(4) . . ?
C6_18 C5_18 Al4 124.4(6) . . ?
C5_18 C6_18 H6A_18 109.5 . . ?
C5_18 C6_18 H6B_18 109.5 . . ?
H6A_18 C6_18 H6B_18 109.5 . . ?
C5_18 C6_18 H6C_18 109.5 . . ?
H6A_18 C6_18 H6C_18 109.5 . . ?
H6B_18 C6_18 H6C_18 109.5 . . ?
C4_18 C7_18 H7A_18 109.5 . . ?
C4_18 C7_18 H7B_18 109.5 . . ?
H7A_18 C7_18 H7B_18 109.5 . . ?
C4_18 C7_18 H7C_18 109.5 . . ?
H7A_18 C7_18 H7C_18 109.5 . . ?
H7B_18 C7_18 H7C_18 109.5 . . ?
C3_18 C8_18 H8A_18 109.5 . . ?
C3_18 C8_18 H8B_18 109.5 . . ?
H8A_18 C8_18 H8B_18 109.5 . . ?
C3_18 C8_18 H8C_18 109.5 . . ?
H8A_18 C8_18 H8C_18 109.5 . . ?
H8B_18 C8_18 H8C_18 109.5 . . ?
C2_18 C9_18 H9A_18 109.5 . . ?
C2_18 C9_18 H9B_18 109.5 . . ?
H9A_18 C9_18 H9B_18 109.5 . . ?
C2_18 C9_18 H9C_18 109.5 . . ?
H9A_18 C9_18 H9C_18 109.5 . . ?
H9B_18 C9_18 H9C_18 109.5 . . ?
C1_18 C10_18 H10A_18 109.5 . . ?
C1_18 C10_18 H10B_18 109.5 . . ?
H10A_18 C10_18 H10B_18 109.5 . . ?
C1_18 C10_18 H10C_18 109.5 . . ?
H10A_18 C10_18 H10C_18 109.5 . . ?
H10B_18 C10_18 H10C_18 109.5 . . ?
C5_19 C1_19 C2_19 107.3(6) . . ?
C5_19 C1_19 C10_19 125.6(6) . . ?
C2_19 C1_19 C10_19 127.0(6) . . ?
C5_19 C1_19 Al5 74.9(4) . . ?
C2_19 C1_19 Al5 71.7(3) . . ?
C10_19 C1_19 Al5 121.9(5) . . ?
C3_19 C2_19 C1_19 107.8(6) . . ?
C3_19 C2_19 C9_19 125.5(7) . . ?
C1_19 C2_19 C9_19 126.6(7) . . ?
C3_19 C2_19 Al5 74.8(4) . . ?
C1_19 C2_19 Al5 72.6(3) . . ?
C9_19 C2_19 Al5 122.0(4) . . ?
C2_19 C3_19 C4_19 109.0(6) . . ?
C2_19 C3_19 C8_19 125.0(8) . . ?
C4_19 C3_19 C8_19 125.7(8) . . ?
C2_19 C3_19 Al5 70.6(3) . . ?
C4_19 C3_19 Al5 74.5(4) . . ?
C8_19 C3_19 Al5 125.9(5) . . ?
C5_19 C4_19 C3_19 106.8(6) . . ?
C5_19 C4_19 C7_19 126.9(7) . . ?
C3_19 C4_19 C7_19 126.2(7) . . ?
C5_19 C4_19 Al5 71.8(4) . . ?
C3_19 C4_19 Al5 71.1(4) . . ?
C7_19 C4_19 Al5 124.9(5) . . ?
C1_19 C5_19 C4_19 109.1(6) . . ?
C1_19 C5_19 C6_19 125.9(6) . . ?
C4_19 C5_19 C6_19 124.8(6) . . ?
C1_19 C5_19 Al5 70.4(4) . . ?
C4_19 C5_19 Al5 74.0(4) . . ?
C6_19 C5_19 Al5 125.5(5) . . ?
C5_19 C6_19 H6A_19 109.5 . . ?
C5_19 C6_19 H6B_19 109.5 . . ?
H6A_19 C6_19 H6B_19 109.5 . . ?
C5_19 C6_19 H6C_19 109.5 . . ?
H6A_19 C6_19 H6C_19 109.5 . . ?
H6B_19 C6_19 H6C_19 109.5 . . ?
C4_19 C7_19 H7A_19 109.5 . . ?
C4_19 C7_19 H7B_19 109.5 . . ?
H7A_19 C7_19 H7B_19 109.5 . . ?
C4_19 C7_19 H7C_19 109.5 . . ?
H7A_19 C7_19 H7C_19 109.5 . . ?
H7B_19 C7_19 H7C_19 109.5 . . ?
C3_19 C8_19 H8A_19 109.5 . . ?
C3_19 C8_19 H8B_19 109.5 . . ?
H8A_19 C8_19 H8B_19 109.5 . . ?
C3_19 C8_19 H8C_19 109.5 . . ?
H8A_19 C8_19 H8C_19 109.5 . . ?
H8B_19 C8_19 H8C_19 109.5 . . ?
C2_19 C9_19 H9A_19 109.5 . . ?
C2_19 C9_19 H9B_19 109.5 . . ?
H9A_19 C9_19 H9B_19 109.5 . . ?
C2_19 C9_19 H9C_19 109.5 . . ?
H9A_19 C9_19 H9C_19 109.5 . . ?
H9B_19 C9_19 H9C_19 109.5 . . ?
C1_19 C10_19 H10A_19 109.5 . . ?
C1_19 C10_19 H10B_19 109.5 . . ?
H10A_19 C10_19 H10B_19 109.5 . . ?
C1_19 C10_19 H10C_19 109.5 . . ?
H10A_19 C10_19 H10C_19 109.5 . . ?
H10B_19 C10_19 H10C_19 109.5 . . ?
C5_20 C1_20 C2_20 107.0(6) . . ?
C5_20 C1_20 C10_20 127.9(7) . . ?
C2_20 C1_20 C10_20 125.2(7) . . ?
C5_20 C1_20 Al6 73.9(4) . . ?
C2_20 C1_20 Al6 72.1(3) . . ?
C10_20 C1_20 Al6 120.5(5) . . ?
C3_20 C2_20 C1_20 108.3(6) . . ?
C3_20 C2_20 C9_20 125.7(7) . . ?
C1_20 C2_20 C9_20 125.5(7) . . ?
C3_20 C2_20 Al6 75.6(4) . . ?
C1_20 C2_20 Al6 71.5(4) . . ?
C9_20 C2_20 Al6 124.8(5) . . ?
C4_20 C3_20 C2_20 108.5(6) . . ?
C4_20 C3_20 C8_20 127.0(8) . . ?
C2_20 C3_20 C8_20 124.2(7) . . ?
C4_20 C3_20 Al6 73.7(4) . . ?
C2_20 C3_20 Al6 69.1(4) . . ?
C8_20 C3_20 Al6 127.6(6) . . ?
C3_20 C4_20 C5_20 107.0(6) . . ?
C3_20 C4_20 C7_20 127.8(7) . . ?
C5_20 C4_20 C7_20 124.6(7) . . ?
C3_20 C4_20 Al6 71.9(4) . . ?
C5_20 C4_20 Al6 69.7(5) . . ?
C7_20 C4_20 Al6 130.4(6) . . ?
C1_20 C5_20 C4_20 109.2(6) . . ?
C1_20 C5_20 C6_20 126.0(7) . . ?
C4_20 C5_20 C6_20 124.7(7) . . ?
C1_20 C5_20 Al6 70.6(4) . . ?
C4_20 C5_20 Al6 75.2(5) . . ?
C6_20 C5_20 Al6 122.5(6) . . ?
C5_20 C6_20 H6A_20 109.5 . . ?
C5_20 C6_20 H6B_20 109.5 . . ?
H6A_20 C6_20 H6B_20 109.5 . . ?
C5_20 C6_20 H6C_20 109.5 . . ?
H6A_20 C6_20 H6C_20 109.5 . . ?
H6B_20 C6_20 H6C_20 109.5 . . ?
C4_20 C7_20 H7A_20 109.5 . . ?
C4_20 C7_20 H7B_20 109.5 . . ?
H7A_20 C7_20 H7B_20 109.5 . . ?
C4_20 C7_20 H7C_20 109.5 . . ?
H7A_20 C7_20 H7C_20 109.5 . . ?
H7B_20 C7_20 H7C_20 109.5 . . ?
C3_20 C8_20 H8A_20 109.5 . . ?
C3_20 C8_20 H8B_20 109.5 . . ?
H8A_20 C8_20 H8B_20 109.5 . . ?
C3_20 C8_20 H8C_20 109.5 . . ?
H8A_20 C8_20 H8C_20 109.5 . . ?
H8B_20 C8_20 H8C_20 109.5 . . ?
C2_20 C9_20 H9A_20 109.5 . . ?
C2_20 C9_20 H9B_20 109.5 . . ?
H9A_20 C9_20 H9B_20 109.5 . . ?
C2_20 C9_20 H9C_20 109.5 . . ?
H9A_20 C9_20 H9C_20 109.5 . . ?
H9B_20 C9_20 H9C_20 109.5 . . ?
C1_20 C10_20 H10A_20 109.5 . . ?
C1_20 C10_20 H10B_20 109.5 . . ?
H10A_20 C10_20 H10B_20 109.5 . . ?
C1_20 C10_20 H10C_20 109.5 . . ?
H10A_20 C10_20 H10C_20 109.5 . . ?
H10B_20 C10_20 H10C_20 109.5 . . ?
C1_10 O1_10 Al8 142(3) . . ?
O1_10 C1_10 C4_10 111.0(17) . . ?
O1_10 C1_10 C2_10 111.2(17) . . ?
C4_10 C1_10 C2_10 113.6(13) . . ?
O1_10 C1_10 C3_10 106.5(17) . . ?
C4_10 C1_10 C3_10 108.7(12) . . ?
C2_10 C1_10 C3_10 105.5(12) . . ?
F1_10 C2_10 F2_10 107.2(16) . . ?
F1_10 C2_10 F3_10 107.4(17) . . ?
F2_10 C2_10 F3_10 105.6(15) . . ?
F1_10 C2_10 C1_10 113.8(15) . . ?
F2_10 C2_10 C1_10 111.0(14) . . ?
F3_10 C2_10 C1_10 111.3(14) . . ?
F4_10 C3_10 F6_10 107.3(16) . . ?
F4_10 C3_10 F5_10 112.5(18) . . ?
F6_10 C3_10 F5_10 110.6(17) . . ?
F4_10 C3_10 C1_10 107.6(15) . . ?
F6_10 C3_10 C1_10 109.2(15) . . ?
F5_10 C3_10 C1_10 109.5(15) . . ?
F9_10 C4_10 F8_10 106.6(16) . . ?
F9_10 C4_10 F7_10 108.7(17) . . ?
F8_10 C4_10 F7_10 106.3(16) . . ?
F9_10 C4_10 C1_10 113.2(15) . . ?
F8_10 C4_10 C1_10 110.0(15) . . ?
F7_10 C4_10 C1_10 111.7(15) . . ?
C1_21 O1_21 Al8 154(2) . . ?
O1_21 C1_21 C2_21 110.5(15) . . ?
O1_21 C1_21 C3_21 112.6(16) . . ?
C2_21 C1_21 C3_21 109.9(13) . . ?
O1_21 C1_21 C4_21 104.1(15) . . ?
C2_21 C1_21 C4_21 112.6(13) . . ?
C3_21 C1_21 C4_21 107.0(13) . . ?
F1_21 C2_21 F2_21 107.8(18) . . ?
F1_21 C2_21 F3_21 108.8(18) . . ?
F2_21 C2_21 F3_21 107.6(17) . . ?
F1_21 C2_21 C1_21 111.2(16) . . ?
F2_21 C2_21 C1_21 111.5(16) . . ?
F3_21 C2_21 C1_21 109.9(16) . . ?
F4_21 C3_21 F5_21 107.4(18) . . ?
F4_21 C3_21 F6_21 107.0(17) . . ?
F5_21 C3_21 F6_21 111.1(18) . . ?
F4_21 C3_21 C1_21 113.5(16) . . ?
F5_21 C3_21 C1_21 108.1(16) . . ?
F6_21 C3_21 C1_21 109.8(16) . . ?
F8_21 C4_21 F7_21 112.2(18) . . ?
F8_21 C4_21 F9_21 106.5(17) . . ?
F7_21 C4_21 F9_21 110.2(18) . . ?
F8_21 C4_21 C1_21 114.1(17) . . ?
F7_21 C4_21 C1_21 107.5(16) . . ?
F9_21 C4_21 C1_21 106.2(15) . . ?

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

data_P-1_a
_database_code_depnum_ccdc_archive 'CCDC 2194404'
loop_
_audit_author_name
_audit_author_address
'Philipp Dabringhaus'
;University of Freiburg
Germany
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V107 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C56.88 H67.67 Al4 F36.06 Ga N3 O3.97'
_chemical_formula_moiety         
;
C15.87 Al F35.71 O3.97, 2(C10 H15 Al), C9 H21 Al N3, C10 H15, 0.333(C6 H5 F), Ga
;
_chemical_formula_weight         1719.55
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.927(6)
_cell_length_b                   17.637(11)
_cell_length_c                   19.087(10)
_cell_angle_alpha                94.601(14)
_cell_angle_beta                 97.945(15)
_cell_angle_gamma                98.66(3)
_cell_volume                     3582(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.2555
_cell_measurement_theta_max      25.6245
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'layering a solution of [Ga(AlCp*)39[Al(OC(CF3)3)4] and TACN in oDFB withn-pentane at room temperature'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             1738
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.170
_vrf_PLAT307_P-1_a               
;PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Ga1 Check 
RESPONSE: Here, the molecular structure displays bonds between three Al atoms
and the Ga atom. Moreover, a weak eta1-interaction of the Ga atom to a carbon
atom at the Cp* can be observed. Hence, no isolated gallium atom is present. The
associated lengths were added to the cif-file.
;
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6839
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            70915
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_theta_min         1.083
_diffrn_reflns_theta_max         28.359
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17881
_reflns_number_gt                13200
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+5.7513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17881
_refine_ls_number_parameters     1616
_refine_ls_number_restraints     13768
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_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
Ga1 Ga 0.25665(3) 0.25693(2) 0.67859(2) 0.02457(9) Uani 1 1 d . . . . .
Al3 Al 0.45078(10) 0.33515(5) 0.62417(5) 0.0324(2) Uani 1 1 d . . . . .
Al1 Al 0.50242(8) 0.26189(5) 0.74948(5) 0.02663(19) Uani 1 1 d . . . . .
Al2 Al 0.41270(11) 0.17262(6) 0.61941(6) 0.0397(3) Uani 1 1 d . . . . .
Al4 Al 1.01209(8) 0.77817(5) 0.83131(5) 0.02417(19) Uani 1 1 d . . . . .
N1 N 0.6985(2) 0.26932(16) 0.77235(15) 0.0315(6) Uani 1 1 d . . . . .
N2 N 0.5371(3) 0.34373(16) 0.84194(16) 0.0356(6) Uani 1 1 d . . . . .
N3 N 0.5083(3) 0.18360(16) 0.82894(16) 0.0346(6) Uani 1 1 d . . . . .
C1 C 0.7534(3) 0.2597(2) 0.7057(2) 0.0419(8) Uani 1 1 d . . . . .
H1A H 0.725148 0.207004 0.682756 0.063 Uiso 1 1 calc R U . . .
H1B H 0.844999 0.269220 0.716947 0.063 Uiso 1 1 calc R U . . .
H1C H 0.726202 0.296441 0.673357 0.063 Uiso 1 1 calc R U . . .
C2 C 0.3964(3) 0.1221(2) 0.8150(2) 0.0466(9) Uani 1 1 d . . . . .
H2A H 0.321623 0.144509 0.821993 0.070 Uiso 1 1 calc R U . . .
H2B H 0.406867 0.082802 0.847901 0.070 Uiso 1 1 calc R U . . .
H2C H 0.386752 0.098275 0.765947 0.070 Uiso 1 1 calc R U . . .
C3 C 0.4793(4) 0.4124(2) 0.8260(2) 0.0476(9) Uani 1 1 d . . . . .
H3A H 0.523024 0.439953 0.791749 0.071 Uiso 1 1 calc R U . . .
H3B H 0.485860 0.446535 0.869965 0.071 Uiso 1 1 calc R U . . .
H3C H 0.390890 0.396075 0.805887 0.071 Uiso 1 1 calc R U . . .
C4 C 0.7335(3) 0.2109(2) 0.8201(2) 0.0376(8) Uani 1 1 d . . . . .
H4A H 0.762195 0.235971 0.869101 0.045 Uiso 1 1 calc R U . . .
H4B H 0.803129 0.187756 0.803860 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6211(3) 0.14837(19) 0.8194(2) 0.0367(7) Uani 1 1 d . . . . .
H5A H 0.605329 0.115205 0.773671 0.044 Uiso 1 1 calc R U . . .
H5B H 0.638844 0.115701 0.858197 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5175(4) 0.2246(2) 0.9018(2) 0.0456(9) Uani 1 1 d . . . . .
H6A H 0.605276 0.232564 0.926096 0.055 Uiso 1 1 calc R U . . .
H6B H 0.464597 0.193121 0.930375 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4742(4) 0.3017(2) 0.8952(2) 0.0476(9) Uani 1 1 d . . . . .
H7A H 0.382301 0.293484 0.880489 0.057 Uiso 1 1 calc R U . . .
H7B H 0.493976 0.333013 0.941995 0.057 Uiso 1 1 calc R U . . .
C8 C 0.6747(3) 0.3674(2) 0.8668(2) 0.0441(9) Uani 1 1 d . . . . .
H8A H 0.701022 0.339409 0.907779 0.053 Uiso 1 1 calc R U . . .
H8B H 0.693386 0.423394 0.882542 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7455(3) 0.3495(2) 0.8071(2) 0.0389(8) Uani 1 1 d . . . . .
H9A H 0.735479 0.386792 0.771522 0.047 Uiso 1 1 calc R U . . .
H9B H 0.835841 0.354642 0.825908 0.047 Uiso 1 1 calc R U . . .
O1_1 O 1.1389(3) 0.8447(2) 0.86982(19) 0.0322(8) Uani 0.844(7) 1 d D U P A 1
C1_1 C 1.1879(4) 0.9022(2) 0.9213(2) 0.0254(6) Uani 0.844(7) 1 d D U P A 1
C2_1 C 1.1339(4) 0.8893(3) 0.9915(2) 0.0322(8) Uani 0.844(7) 1 d D U P A 1
F1_1 F 1.1840(4) 0.8339(3) 1.0236(3) 0.0512(11) Uani 0.844(7) 1 d D U P A 1
F2_1 F 1.1582(3) 0.9519(2) 1.03772(18) 0.0470(9) Uani 0.844(7) 1 d D U P A 1
F3_1 F 1.0110(3) 0.8666(3) 0.97826(19) 0.0390(8) Uani 0.844(7) 1 d D U P A 1
C3_1 C 1.1579(4) 0.9803(2) 0.8963(2) 0.0347(8) Uani 0.844(7) 1 d D U P A 1
F4_1 F 1.1721(4) 0.9844(2) 0.82855(19) 0.0510(10) Uani 0.844(7) 1 d D U P A 1
F5_1 F 1.0401(3) 0.98754(19) 0.9021(2) 0.0514(9) Uani 0.844(7) 1 d D U P A 1
F6_1 F 1.2329(4) 1.04088(18) 0.9345(2) 0.0509(9) Uani 0.844(7) 1 d D U P A 1
C4_1 C 1.3317(4) 0.9047(2) 0.9347(2) 0.0340(8) Uani 0.844(7) 1 d D U P A 1
F7_1 F 1.3866(3) 0.9362(2) 0.88348(19) 0.0433(8) Uani 0.844(7) 1 d D U P A 1
F8_1 F 1.3855(3) 0.9456(2) 0.99675(18) 0.0560(9) Uani 0.844(7) 1 d D U P A 1
F9_1 F 1.3608(3) 0.83482(18) 0.9369(2) 0.0515(9) Uani 0.844(7) 1 d D U P A 1
O1_2 O 0.8865(3) 0.8284(2) 0.81835(18) 0.0353(8) Uani 0.737(5) 1 d D U P A 1
C1_2 C 0.7626(5) 0.8279(3) 0.8000(3) 0.0444(12) Uani 0.737(5) 1 d D U P A 1
C2_2 C 0.7036(6) 0.7589(4) 0.7422(3) 0.0503(14) Uani 0.737(5) 1 d D U P A 1
F1_2 F 0.7445(4) 0.7740(2) 0.68127(19) 0.0605(11) Uani 0.737(5) 1 d D U P A 1
F2_2 F 0.5808(4) 0.7459(4) 0.7312(4) 0.0823(18) Uani 0.737(5) 1 d D U P A 1
F3_2 F 0.7419(4) 0.6946(2) 0.7594(2) 0.0685(12) Uani 0.737(5) 1 d D U P A 1
C3_2 C 0.6942(8) 0.8230(6) 0.8638(4) 0.091(2) Uani 0.737(5) 1 d D U P A 1
F4_2 F 0.7600(7) 0.8682(5) 0.9209(3) 0.110(3) Uani 0.737(5) 1 d D U P A 1
F5_2 F 0.6783(6) 0.7516(4) 0.8835(3) 0.118(2) Uani 0.737(5) 1 d D U P A 1
F6_2 F 0.5838(5) 0.8471(5) 0.8510(4) 0.126(3) Uani 0.737(5) 1 d D U P A 1
C4_2 C 0.7476(7) 0.9056(4) 0.7695(4) 0.0683(18) Uani 0.737(5) 1 d D U P A 1
F7_2 F 0.7690(6) 0.9649(3) 0.8168(3) 0.112(2) Uani 0.737(5) 1 d D U P A 1
F8_2 F 0.6279(6) 0.9006(3) 0.7372(4) 0.142(3) Uani 0.737(5) 1 d D U P A 1
F9_2 F 0.8226(6) 0.9207(3) 0.7225(3) 0.0918(15) Uani 0.737(5) 1 d D U P A 1
O1_3 O 1.0420(2) 0.73732(16) 0.75264(14) 0.0487(7) Uani 1 1 d D U . B 1
C1_3 C 1.1053(3) 0.7383(2) 0.6961(2) 0.0442(8) Uani 1 1 d D U . B 1
C2_3 C 1.0740(5) 0.8021(3) 0.6501(3) 0.0710(13) Uani 1 1 d D U . B 1
F1_3 F 0.9604(3) 0.7806(3) 0.61177(19) 0.1157(14) Uani 1 1 d D U . B 1
F2_3 F 1.1542(4) 0.8174(2) 0.60357(17) 0.0956(11) Uani 1 1 d D U . B 1
F3_3 F 1.0753(4) 0.86682(18) 0.69010(18) 0.0971(11) Uani 1 1 d D U . B 1
C3_3 C 1.2484(4) 0.7514(3) 0.7206(3) 0.0666(12) Uani 1 1 d D U . B 1
F4_3 F 1.2755(3) 0.7130(2) 0.7761(2) 0.1021(11) Uani 1 1 d D U . B 1
F5_3 F 1.2918(3) 0.82524(18) 0.74285(17) 0.0838(9) Uani 1 1 d D U . B 1
F6_3 F 1.3119(3) 0.7297(2) 0.6706(2) 0.1040(13) Uani 1 1 d D U . B 1
C4_3 C 1.0655(4) 0.6584(3) 0.6520(3) 0.0721(14) Uani 1 1 d D U . B 1
F7_3 F 1.1203(4) 0.60515(18) 0.6835(2) 0.1046(12) Uani 1 1 d D U . B 1
F8_3 F 1.0978(3) 0.6592(2) 0.58657(17) 0.0973(12) Uani 1 1 d D U . B 1
F9_3 F 0.9445(3) 0.6353(2) 0.64545(16) 0.0913(11) Uani 1 1 d D U . B 1
O1_4 O 0.9883(9) 0.7089(5) 0.8878(6) 0.0328(17) Uani 0.439(7) 1 d D U P A 1
C1_4 C 1.0017(7) 0.6380(4) 0.9065(4) 0.0356(11) Uani 0.439(7) 1 d D U P A 1
C2_4 C 0.9701(9) 0.6385(6) 0.9832(5) 0.0379(12) Uani 0.439(7) 1 d D U P A 1
F1_4 F 1.0672(10) 0.6696(5) 1.0317(6) 0.044(2) Uani 0.439(7) 1 d D U P A 1
F2_4 F 0.9290(6) 0.5684(4) 0.9980(5) 0.0415(16) Uani 0.439(7) 1 d D U P A 1
F3_4 F 0.8814(9) 0.6816(4) 0.9853(6) 0.060(2) Uani 0.439(7) 1 d D U P A 1
C3_4 C 0.9103(8) 0.5739(5) 0.8575(5) 0.0386(14) Uani 0.439(7) 1 d D U P A 1
F4_4 F 0.9142(9) 0.5860(8) 0.7897(4) 0.0421(19) Uani 0.439(7) 1 d D U P A 1
F5_4 F 0.7922(6) 0.5736(4) 0.8681(4) 0.0448(15) Uani 0.439(7) 1 d D U P A 1
F6_4 F 0.9328(18) 0.5028(6) 0.8645(11) 0.050(2) Uani 0.439(7) 1 d D U P A 1
C4_4 C 1.1385(7) 0.6236(4) 0.9094(4) 0.0390(13) Uani 0.439(7) 1 d D U P A 1
F7_4 F 1.1580(10) 0.6014(5) 0.8443(4) 0.0558(19) Uani 0.439(7) 1 d D U P A 1
F8_4 F 1.1630(8) 0.5688(4) 0.9516(5) 0.0577(18) Uani 0.439(7) 1 d D U P A 1
F9_4 F 1.2191(6) 0.6864(4) 0.9357(4) 0.0477(16) Uani 0.439(7) 1 d D U P A 1
C1_5 C 0.0286(3) 0.2433(2) 0.66035(18) 0.0367(7) Uani 1 1 d D U . C 1
C2_5 C 0.0643(3) 0.31897(18) 0.69647(18) 0.0346(7) Uani 1 1 d D U . C 1
C3_5 C 0.0962(3) 0.31187(18) 0.76986(18) 0.0350(7) Uani 1 1 d D U . C 1
C4_5 C 0.0800(3) 0.23298(19) 0.77963(18) 0.0358(7) Uani 1 1 d D U . C 1
C5_5 C 0.0392(3) 0.19026(18) 0.71258(19) 0.0369(7) Uani 1 1 d D U . C 1
C6_5 C 0.0028(4) 0.1039(2) 0.7005(3) 0.0534(10) Uani 1 1 d D U . C 1
H6A_5 H -0.026616 0.088355 0.649823 0.080 Uiso 1 1 calc R U . C 1
H6B_5 H -0.064382 0.087485 0.727866 0.080 Uiso 1 1 calc R U . C 1
H6C_5 H 0.075574 0.079742 0.716087 0.080 Uiso 1 1 calc R U . C 1
C7_5 C 0.0968(4) 0.1992(2) 0.8499(2) 0.0450(9) Uani 1 1 d D U . C 1
H7A_5 H 0.102989 0.144491 0.841530 0.068 Uiso 1 1 calc R U . C 1
H7B_5 H 0.024850 0.204719 0.874226 0.068 Uiso 1 1 calc R U . C 1
H7C_5 H 0.173620 0.226630 0.879566 0.068 Uiso 1 1 calc R U . C 1
C8_5 C 0.1340(3) 0.3779(2) 0.8277(2) 0.0456(9) Uani 1 1 d D U . C 1
H8A_5 H 0.175470 0.423037 0.808331 0.068 Uiso 1 1 calc R U . C 1
H8B_5 H 0.191849 0.363164 0.866302 0.068 Uiso 1 1 calc R U . C 1
H8C_5 H 0.059405 0.390524 0.846213 0.068 Uiso 1 1 calc R U . C 1
C9_5 C 0.0531(4) 0.3940(2) 0.6649(2) 0.0483(9) Uani 1 1 d D U . C 1
H9A_5 H 0.040633 0.384784 0.612914 0.072 Uiso 1 1 calc R U . C 1
H9B_5 H 0.129987 0.431084 0.681317 0.072 Uiso 1 1 calc R U . C 1
H9C_5 H -0.018419 0.414695 0.680084 0.072 Uiso 1 1 calc R U . C 1
C10_5 C -0.0247(4) 0.2248(3) 0.5824(2) 0.0518(10) Uani 1 1 d D U . C 1
H10A_5 H 0.023727 0.258762 0.554384 0.078 Uiso 1 1 calc R U . C 1
H10B_5 H -0.112308 0.232641 0.574995 0.078 Uiso 1 1 calc R U . C 1
H10C_5 H -0.020242 0.170965 0.567402 0.078 Uiso 1 1 calc R U . C 1
C1_6 C 0.4703(3) 0.38699(17) 0.51769(17) 0.0343(7) Uani 1 1 d D U . D 1
C2_6 C 0.5906(3) 0.40485(17) 0.55976(17) 0.0333(7) Uani 1 1 d D U . D 1
C3_6 C 0.5807(3) 0.45517(17) 0.62016(17) 0.0316(7) Uani 1 1 d D U . D 1
C4_6 C 0.4546(3) 0.46762(17) 0.61552(16) 0.0308(6) Uani 1 1 d D U . D 1
C5_6 C 0.3867(3) 0.42537(17) 0.55191(17) 0.0327(7) Uani 1 1 d D U . D 1
C6_6 C 0.2509(3) 0.4230(2) 0.5231(2) 0.0453(9) Uani 1 1 d D U . D 1
H6A_6 H 0.243325 0.437313 0.474271 0.068 Uiso 1 1 calc R U . D 1
H6B_6 H 0.215585 0.459410 0.552857 0.068 Uiso 1 1 calc R U . D 1
H6C_6 H 0.205115 0.370804 0.523262 0.068 Uiso 1 1 calc R U . D 1
C7_6 C 0.4029(4) 0.5195(2) 0.6666(2) 0.0421(8) Uani 1 1 d D U . D 1
H7A_6 H 0.360092 0.555944 0.640234 0.063 Uiso 1 1 calc R U . D 1
H7B_6 H 0.471603 0.548114 0.701685 0.063 Uiso 1 1 calc R U . D 1
H7C_6 H 0.343283 0.488305 0.690920 0.063 Uiso 1 1 calc R U . D 1
C8_6 C 0.6886(3) 0.4952(2) 0.67464(19) 0.0415(8) Uani 1 1 d D U . D 1
H8A_6 H 0.755324 0.463643 0.678586 0.062 Uiso 1 1 calc R U . D 1
H8B_6 H 0.660112 0.502545 0.720817 0.062 Uiso 1 1 calc R U . D 1
H8C_6 H 0.720717 0.545471 0.660011 0.062 Uiso 1 1 calc R U . D 1
C9_6 C 0.7080(4) 0.3800(2) 0.5397(2) 0.0467(9) Uani 1 1 d D U . D 1
H9A_6 H 0.694658 0.323746 0.529789 0.070 Uiso 1 1 calc R U . D 1
H9B_6 H 0.777101 0.396342 0.579080 0.070 Uiso 1 1 calc R U . D 1
H9C_6 H 0.728731 0.403737 0.497249 0.070 Uiso 1 1 calc R U . D 1
C10_6 C 0.4363(4) 0.3402(2) 0.44633(19) 0.0499(10) Uani 1 1 d D U . D 1
H10A_6 H 0.429136 0.374836 0.408851 0.075 Uiso 1 1 calc R U . D 1
H10B_6 H 0.356129 0.306104 0.444531 0.075 Uiso 1 1 calc R U . D 1
H10C_6 H 0.501596 0.309125 0.439108 0.075 Uiso 1 1 calc R U . D 1
C1_7 C 0.4025(5) 0.0358(2) 0.6106(2) 0.0454(10) Uani 0.842(5) 1 d D U P E 1
C2_7 C 0.5146(4) 0.0692(2) 0.5903(3) 0.0438(10) Uani 0.842(5) 1 d D U P E 1
C3_7 C 0.4879(5) 0.1103(2) 0.5306(3) 0.0436(10) Uani 0.842(5) 1 d D U P E 1
C4_7 C 0.3551(5) 0.1018(3) 0.5139(3) 0.0446(10) Uani 0.842(5) 1 d D U P E 1
C5_7 C 0.3038(4) 0.0559(3) 0.5634(3) 0.0445(10) Uani 0.842(5) 1 d D U P E 1
C6_7 C 0.1673(5) 0.0273(4) 0.5642(4) 0.079(2) Uani 0.842(5) 1 d D U P E 1
H6A_7 H 0.118168 0.066864 0.549198 0.119 Uiso 0.842(5) 1 calc R U P E 1
H6B_7 H 0.154688 0.016132 0.612365 0.119 Uiso 0.842(5) 1 calc R U P E 1
H6C_7 H 0.140197 -0.019820 0.531383 0.119 Uiso 0.842(5) 1 calc R U P E 1
C7_7 C 0.2803(8) 0.1334(3) 0.4544(3) 0.076(2) Uani 0.842(5) 1 d D U P E 1
H7A_7 H 0.334681 0.150685 0.420105 0.114 Uiso 0.842(5) 1 calc R U P E 1
H7B_7 H 0.245020 0.177148 0.473670 0.114 Uiso 0.842(5) 1 calc R U P E 1
H7C_7 H 0.212144 0.093150 0.430649 0.114 Uiso 0.842(5) 1 calc R U P E 1
C8_7 C 0.5831(7) 0.1507(3) 0.4912(4) 0.0749(19) Uani 0.842(5) 1 d D U P E 1
H8A_7 H 0.640882 0.115823 0.479470 0.112 Uiso 0.842(5) 1 calc R U P E 1
H8B_7 H 0.630132 0.196507 0.520954 0.112 Uiso 0.842(5) 1 calc R U P E 1
H8C_7 H 0.540730 0.166229 0.447246 0.112 Uiso 0.842(5) 1 calc R U P E 1
C9_7 C 0.6447(5) 0.0560(3) 0.6211(4) 0.0715(18) Uani 0.842(5) 1 d D U P E 1
H9A_7 H 0.659165 0.005797 0.601007 0.107 Uiso 0.842(5) 1 calc R U P E 1
H9B_7 H 0.651225 0.056834 0.672942 0.107 Uiso 0.842(5) 1 calc R U P E 1
H9C_7 H 0.707669 0.096786 0.609394 0.107 Uiso 0.842(5) 1 calc R U P E 1
C10_7 C 0.3911(8) -0.0175(3) 0.6690(3) 0.076(2) Uani 0.842(5) 1 d D U P E 1
H10A_7 H 0.396855 -0.070074 0.650354 0.114 Uiso 0.842(5) 1 calc R U P E 1
H10B_7 H 0.310148 -0.017186 0.685561 0.114 Uiso 0.842(5) 1 calc R U P E 1
H10C_7 H 0.458880 0.000329 0.708806 0.114 Uiso 0.842(5) 1 calc R U P E 1
O1_8 O 0.9516(11) 0.7111(7) 0.8878(9) 0.034(2) Uani 0.300(3) 1 d D U P A 2
C1_8 C 0.9484(8) 0.6448(5) 0.9183(5) 0.0362(13) Uani 0.300(3) 1 d D U P A 2
C2_8 C 0.9588(10) 0.5778(6) 0.8626(6) 0.0416(16) Uani 0.300(3) 1 d D U P A 2
F1_8 F 1.0749(8) 0.5819(4) 0.8488(4) 0.0517(16) Uani 0.300(3) 1 d D U P A 2
F2_8 F 0.9253(19) 0.5096(7) 0.8872(7) 0.052(3) Uani 0.300(3) 1 d D U P A 2
F3_8 F 0.8871(13) 0.5826(12) 0.8010(6) 0.052(3) Uani 0.300(3) 1 d D U P A 2
C3_8 C 0.8212(9) 0.6233(6) 0.9459(5) 0.0456(16) Uani 0.300(3) 1 d D U P A 2
F4_8 F 0.7923(8) 0.6837(5) 0.9827(4) 0.0573(19) Uani 0.300(3) 1 d D U P A 2
F5_8 F 0.7286(8) 0.6004(5) 0.8915(4) 0.060(2) Uani 0.300(3) 1 d D U P A 2
F6_8 F 0.8230(9) 0.5672(5) 0.9880(4) 0.063(2) Uani 0.300(3) 1 d D U P A 2
C4_8 C 1.0559(9) 0.6503(5) 0.9815(5) 0.0390(14) Uani 0.300(3) 1 d D U P A 2
F7_8 F 1.0324(13) 0.6960(9) 1.0361(8) 0.048(2) Uani 0.300(3) 1 d D U P A 2
F8_8 F 1.0727(7) 0.5833(4) 1.0048(4) 0.0535(19) Uani 0.300(3) 1 d D U P A 2
F9_8 F 1.1640(7) 0.6849(4) 0.9637(4) 0.0477(17) Uani 0.300(3) 1 d D U P A 2
O1_9 O 0.8667(9) 0.7843(7) 0.8326(6) 0.046(3) Uani 0.263(5) 1 d D U P A 2
C1_9 C 0.7650(13) 0.8166(7) 0.8087(7) 0.058(3) Uani 0.263(5) 1 d D U P A 2
C2_9 C 0.6988(15) 0.8258(9) 0.8750(8) 0.076(4) Uani 0.263(5) 1 d D U P A 2
F1_9 F 0.735(2) 0.8970(10) 0.9029(12) 0.133(7) Uani 0.263(5) 1 d D U P A 2
F2_9 F 0.5766(13) 0.8008(11) 0.8617(12) 0.100(5) Uani 0.263(5) 1 d D U P A 2
F3_9 F 0.7422(17) 0.7834(12) 0.9250(8) 0.121(5) Uani 0.263(5) 1 d D U P A 2
C3_9 C 0.6841(15) 0.7574(9) 0.7505(8) 0.076(4) Uani 0.263(5) 1 d D U P A 2
F4_9 F 0.7544(15) 0.7357(13) 0.7031(9) 0.118(5) Uani 0.263(5) 1 d D U P A 2
F5_9 F 0.6493(17) 0.6939(8) 0.7795(9) 0.121(5) Uani 0.263(5) 1 d D U P A 2
F6_9 F 0.5917(17) 0.7817(11) 0.7127(11) 0.114(6) Uani 0.263(5) 1 d D U P A 2
C4_9 C 0.8010(15) 0.8966(8) 0.7845(8) 0.078(3) Uani 0.263(5) 1 d D U P A 2
F7_9 F 0.9013(14) 0.9041(9) 0.7524(10) 0.125(4) Uani 0.263(5) 1 d D U P A 2
F8_9 F 0.7080(17) 0.9192(9) 0.7453(11) 0.143(6) Uani 0.263(5) 1 d D U P A 2
F9_9 F 0.8469(19) 0.9520(9) 0.8365(9) 0.147(6) Uani 0.263(5) 1 d D U P A 2
O1_12 O 1.1094(16) 0.8655(9) 0.8630(9) 0.025(2) Uani 0.156(7) 1 d D U P A 2
C1_12 C 1.1899(15) 0.9073(9) 0.9178(9) 0.0326(16) Uani 0.156(7) 1 d D U P A 2
C2_12 C 1.3255(15) 0.8943(9) 0.9104(10) 0.040(2) Uani 0.156(7) 1 d D U P A 2
F1_12 F 1.3630(19) 0.9290(12) 0.8560(10) 0.050(3) Uani 0.156(7) 1 d D U P A 2
F2_12 F 1.4031(17) 0.9206(11) 0.9708(11) 0.062(4) Uani 0.156(7) 1 d D U P A 2
F3_12 F 1.3260(15) 0.8189(7) 0.8984(12) 0.050(3) Uani 0.156(7) 1 d D U P A 2
C3_12 C 1.1626(19) 0.8866(11) 0.9915(9) 0.039(2) Uani 0.156(7) 1 d D U P A 2
F4_12 F 1.0403(18) 0.8717(16) 0.9942(13) 0.048(3) Uani 0.156(7) 1 d D U P A 2
F5_12 F 1.211(3) 0.8245(13) 1.0095(14) 0.049(4) Uani 0.156(7) 1 d D U P A 2
F6_12 F 1.212(2) 0.9429(12) 1.0427(10) 0.060(4) Uani 0.156(7) 1 d D U P A 2
C4_12 C 1.1852(15) 0.9943(9) 0.9128(9) 0.035(2) Uani 0.156(7) 1 d D U P A 2
F7_12 F 1.0835(15) 1.0132(8) 0.9363(10) 0.044(3) Uani 0.156(7) 1 d D U P A 2
F8_12 F 1.2853(16) 1.0389(10) 0.9505(10) 0.044(3) Uani 0.156(7) 1 d D U P A 2
F9_12 F 1.178(2) 1.0089(10) 0.8451(8) 0.038(3) Uani 0.156(7) 1 d D U P A 2
F1_11 F 0.5535(11) 0.4382(6) 1.0534(5) 0.079(3) Uani 0.333(4) 1 d D U P F -1
C1_11 C 0.5142(13) 0.4902(8) 1.0097(7) 0.061(3) Uani 0.333(4) 1 d D U P F -1
C2_11 C 0.3869(12) 0.4883(9) 0.9906(9) 0.075(4) Uani 0.333(4) 1 d D U P F -1
H2_11 H 0.327190 0.452054 1.007353 0.090 Uiso 0.333(4) 1 calc R U P F -1
C3_11 C 0.3502(15) 0.5413(10) 0.9462(8) 0.094(5) Uani 0.333(4) 1 d D U P F -1
H3_11 H 0.263193 0.540971 0.932170 0.113 Uiso 0.333(4) 1 calc R U P F -1
C4_11 C 0.4356(14) 0.5954(10) 0.9211(10) 0.084(5) Uani 0.333(4) 1 d D U P F -1
H4_11 H 0.407768 0.631658 0.890922 0.100 Uiso 0.333(4) 1 calc R U P F -1
C5_11 C 0.5633(13) 0.5949(8) 0.9415(7) 0.067(3) Uani 0.333(4) 1 d D U P F -1
H5_11 H 0.623761 0.630267 0.924314 0.081 Uiso 0.333(4) 1 calc R U P F -1
C6_11 C 0.6007(12) 0.5436(7) 0.9862(8) 0.048(3) Uani 0.333(4) 1 d D U P F -1
H6_11 H 0.687541 0.544693 1.001318 0.058 Uiso 0.333(4) 1 calc R U P F -1
C1_10 C 0.5287(14) 0.0863(10) 0.5511(10) 0.044(3) Uani 0.158(5) 1 d D U P E 2
C2_10 C 0.4624(17) 0.0435(10) 0.5972(9) 0.043(3) Uani 0.158(5) 1 d D U P E 2
C3_10 C 0.3330(16) 0.0425(11) 0.5760(11) 0.046(3) Uani 0.158(5) 1 d D U P E 2
C4_10 C 0.3191(15) 0.0855(16) 0.5171(13) 0.043(3) Uani 0.158(5) 1 d D U P E 2
C5_10 C 0.4410(17) 0.1126(12) 0.5014(10) 0.044(3) Uani 0.158(5) 1 d D U P E 2
C6_10 C 0.473(3) 0.1566(15) 0.4402(13) 0.074(6) Uani 0.158(5) 1 d D U P E 2
H6A_10 H 0.540028 0.200238 0.457653 0.111 Uiso 0.158(5) 1 calc R U P E 2
H6B_10 H 0.398849 0.175641 0.418144 0.111 Uiso 0.158(5) 1 calc R U P E 2
H6C_10 H 0.501498 0.122385 0.404971 0.111 Uiso 0.158(5) 1 calc R U P E 2
C7_10 C 0.199(2) 0.0989(19) 0.4742(16) 0.074(7) Uani 0.158(5) 1 d D U P E 2
H7A_10 H 0.213792 0.110248 0.426377 0.112 Uiso 0.158(5) 1 calc R U P E 2
H7B_10 H 0.168886 0.142566 0.497658 0.112 Uiso 0.158(5) 1 calc R U P E 2
H7C_10 H 0.135197 0.052573 0.470633 0.112 Uiso 0.158(5) 1 calc R U P E 2
C8_10 C 0.232(3) 0.0009(15) 0.6118(17) 0.073(6) Uani 0.158(5) 1 d D U P E 2
H8A_10 H 0.166898 0.033142 0.616107 0.109 Uiso 0.158(5) 1 calc R U P E 2
H8B_10 H 0.267972 -0.009460 0.659277 0.109 Uiso 0.158(5) 1 calc R U P E 2
H8C_10 H 0.194459 -0.047859 0.583347 0.109 Uiso 0.158(5) 1 calc R U P E 2
C9_10 C 0.518(3) 0.0003(15) 0.6551(13) 0.073(6) Uani 0.158(5) 1 d D U P E 2
H9A_10 H 0.498232 -0.055148 0.640088 0.109 Uiso 0.158(5) 1 calc R U P E 2
H9B_10 H 0.481746 0.011431 0.698439 0.109 Uiso 0.158(5) 1 calc R U P E 2
H9C_10 H 0.608544 0.016532 0.664696 0.109 Uiso 0.158(5) 1 calc R U P E 2
C10_10 C 0.6698(16) 0.0987(15) 0.5548(16) 0.066(6) Uani 0.158(5) 1 d D U P E 2
H10A_10 H 0.692236 0.065233 0.516785 0.098 Uiso 0.158(5) 1 calc R U P E 2
H10B_10 H 0.708323 0.086168 0.601052 0.098 Uiso 0.158(5) 1 calc R U P E 2
H10C_10 H 0.700049 0.152698 0.549125 0.098 Uiso 0.158(5) 1 calc R U P E 2
O1_13 O 1.0548(14) 0.7075(6) 0.8845(6) 0.0355(19) Uani 0.229(7) 1 d D U P A 3
C1_13 C 1.0294(12) 0.6364(8) 0.9095(7) 0.0374(14) Uani 0.229(7) 1 d D U P A 3
C2_13 C 1.1547(12) 0.6031(8) 0.9143(8) 0.0431(18) Uani 0.229(7) 1 d D U P A 3
F1_13 F 1.2519(9) 0.6539(7) 0.9479(6) 0.047(2) Uani 0.229(7) 1 d D U P A 3
F2_13 F 1.1491(14) 0.5413(7) 0.9497(9) 0.050(3) Uani 0.229(7) 1 d D U P A 3
F3_13 F 1.1826(16) 0.5801(9) 0.8511(7) 0.053(3) Uani 0.229(7) 1 d D U P A 3
C3_13 C 0.9365(14) 0.5799(10) 0.8531(9) 0.0433(19) Uani 0.229(7) 1 d D U P A 3
F4_13 F 0.8213(12) 0.5965(8) 0.8514(8) 0.049(2) Uani 0.229(7) 1 d D U P A 3
F5_13 F 0.9617(15) 0.5838(12) 0.7871(8) 0.060(3) Uani 0.229(7) 1 d D U P A 3
F6_13 F 0.935(4) 0.5073(11) 0.867(2) 0.052(3) Uani 0.229(7) 1 d D U P A 3
C4_13 C 0.9784(16) 0.6402(10) 0.9810(8) 0.0420(16) Uani 0.229(7) 1 d D U P A 3
F7_13 F 0.8642(13) 0.6595(9) 0.9860(11) 0.048(2) Uani 0.229(7) 1 d D U P A 3
F8_13 F 0.9648(18) 0.5720(9) 1.0094(10) 0.054(3) Uani 0.229(7) 1 d D U P A 3
F9_13 F 1.056(2) 0.6878(12) 1.0321(13) 0.043(3) Uani 0.229(7) 1 d D U P A 3


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
Ga1 C1_5 2.440(4) . ?
Ga1 Al2 2.7242(16) . ?
Ga1 Al3 2.7276(16) . ?
Ga1 Al1 2.8208(17) . ?
Al3 C5_6 2.312(3) . ?
Al3 C1_6 2.318(3) . ?
Al3 C4_6 2.350(3) . ?
Al3 C2_6 2.356(3) . ?
Al3 C3_6 2.378(3) . ?
Al3 Al2 2.826(2) . ?
Al3 Al1 2.8375(18) . ?
Al1 N1 2.108(3) . ?
Al1 N3 2.132(3) . ?
Al1 N2 2.141(3) . ?
Al1 Al2 2.7997(19) . ?
Al2 C4_7 2.241(6) . ?
Al2 C3_7 2.261(5) . ?
Al2 C5_7 2.314(5) . ?
Al2 C2_7 2.344(4) . ?
Al2 C3_10 2.37(2) . ?
Al2 C4_10 2.39(3) . ?
Al2 C1_7 2.391(4) . ?
Al2 C2_10 2.438(17) . ?
Al2 C5_10 2.49(2) . ?
Al2 C1_10 2.519(17) . ?
Al4 O1_9 1.612(9) . ?
Al4 O1_3 1.707(3) . ?
Al4 O1_4 1.708(8) . ?
Al4 O1_1 1.711(3) . ?
Al4 O1_2 1.743(3) . ?
Al4 O1_13 1.746(10) . ?
Al4 O1_12 1.746(15) . ?
Al4 O1_8 1.779(12) . ?
N1 C4 1.487(4) . ?
N1 C1 1.489(5) . ?
N1 C9 1.497(4) . ?
N2 C3 1.481(5) . ?
N2 C7 1.489(5) . ?
N2 C8 1.498(4) . ?
N3 C2 1.486(4) . ?
N3 C5 1.488(4) . ?
N3 C6 1.498(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.520(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.515(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.503(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O1_1 C1_1 1.346(4) . ?
C1_1 C4_1 1.550(5) . ?
C1_1 C2_1 1.556(5) . ?
C1_1 C3_1 1.558(5) . ?
C2_1 F3_1 1.325(4) . ?
C2_1 F2_1 1.327(5) . ?
C2_1 F1_1 1.340(5) . ?
C3_1 F4_1 1.329(5) . ?
C3_1 F5_1 1.331(5) . ?
C3_1 F6_1 1.339(5) . ?
C4_1 F9_1 1.321(5) . ?
C4_1 F7_1 1.332(5) . ?
C4_1 F8_1 1.346(5) . ?
O1_2 C1_2 1.350(6) . ?
C1_2 C3_2 1.515(8) . ?
C1_2 C4_2 1.553(8) . ?
C1_2 C2_2 1.570(7) . ?
C2_2 F2_2 1.311(7) . ?
C2_2 F3_2 1.316(7) . ?
C2_2 F1_2 1.335(7) . ?
C3_2 F6_2 1.336(9) . ?
C3_2 F5_2 1.337(9) . ?
C3_2 F4_2 1.346(9) . ?
C4_2 F7_2 1.295(7) . ?
C4_2 F9_2 1.313(8) . ?
C4_2 F8_2 1.354(7) . ?
O1_3 C1_3 1.359(4) . ?
C1_3 C2_3 1.532(6) . ?
C1_3 C3_3 1.546(5) . ?
C1_3 C4_3 1.552(5) . ?
C2_3 F3_3 1.318(6) . ?
C2_3 F1_3 1.336(6) . ?
C2_3 F2_3 1.347(5) . ?
C3_3 F6_3 1.319(5) . ?
C3_3 F4_3 1.326(6) . ?
C3_3 F5_3 1.330(5) . ?
C4_3 F9_3 1.309(5) . ?
C4_3 F7_3 1.327(6) . ?
C4_3 F8_3 1.345(5) . ?
O1_4 C1_4 1.352(9) . ?
C1_4 C3_4 1.543(8) . ?
C1_4 C4_4 1.547(9) . ?
C1_4 C2_4 1.549(9) . ?
C2_4 F2_4 1.316(8) . ?
C2_4 F3_4 1.322(9) . ?
C2_4 F1_4 1.326(9) . ?
C3_4 F6_4 1.328(10) . ?
C3_4 F5_4 1.333(9) . ?
C3_4 F4_4 1.334(10) . ?
C4_4 F9_4 1.322(8) . ?
C4_4 F7_4 1.328(9) . ?
C4_4 F8_4 1.340(8) . ?
C1_5 C2_5 1.424(5) . ?
C1_5 C5_5 1.426(5) . ?
C1_5 C10_5 1.511(5) . ?
C2_5 C3_5 1.416(5) . ?
C2_5 C9_5 1.511(5) . ?
C3_5 C4_5 1.407(4) . ?
C3_5 C8_5 1.507(5) . ?
C4_5 C5_5 1.411(5) . ?
C4_5 C7_5 1.510(5) . ?
C5_5 C6_5 1.505(5) . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C1_6 C5_6 1.414(5) . ?
C1_6 C2_6 1.419(4) . ?
C1_6 C10_6 1.504(5) . ?
C2_6 C3_6 1.424(4) . ?
C2_6 C9_6 1.504(5) . ?
C3_6 C4_6 1.420(4) . ?
C3_6 C8_6 1.504(4) . ?
C4_6 C5_6 1.421(4) . ?
C4_6 C7_6 1.507(5) . ?
C5_6 C6_6 1.503(4) . ?
C6_6 H6A_6 0.9800 . ?
C6_6 H6B_6 0.9800 . ?
C6_6 H6C_6 0.9800 . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C1_7 C2_7 1.396(7) . ?
C1_7 C5_7 1.413(6) . ?
C1_7 C10_7 1.522(6) . ?
C2_7 C3_7 1.417(6) . ?
C2_7 C9_7 1.521(6) . ?
C3_7 C4_7 1.424(7) . ?
C3_7 C8_7 1.496(7) . ?
C4_7 C5_7 1.414(7) . ?
C4_7 C7_7 1.500(6) . ?
C5_7 C6_7 1.502(7) . ?
C6_7 H6A_7 0.9800 . ?
C6_7 H6B_7 0.9800 . ?
C6_7 H6C_7 0.9800 . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C10_7 H10A_7 0.9800 . ?
C10_7 H10B_7 0.9800 . ?
C10_7 H10C_7 0.9800 . ?
O1_8 C1_8 1.346(11) . ?
C1_8 C4_8 1.549(10) . ?
C1_8 C2_8 1.553(11) . ?
C1_8 C3_8 1.559(11) . ?
C2_8 F1_8 1.324(11) . ?
C2_8 F3_8 1.338(11) . ?
C2_8 F2_8 1.343(11) . ?
C3_8 F6_8 1.324(10) . ?
C3_8 F4_8 1.329(10) . ?
C3_8 F5_8 1.336(10) . ?
C4_8 F8_8 1.325(9) . ?
C4_8 F7_8 1.343(11) . ?
C4_8 F9_8 1.345(10) . ?
O1_9 C1_9 1.365(13) . ?
C1_9 C4_9 1.531(12) . ?
C1_9 C3_9 1.540(12) . ?
C1_9 C2_9 1.550(12) . ?
C2_9 F1_9 1.304(13) . ?
C2_9 F2_9 1.325(13) . ?
C2_9 F3_9 1.338(13) . ?
C3_9 F6_9 1.304(13) . ?
C3_9 F5_9 1.317(13) . ?
C3_9 F4_9 1.334(13) . ?
C4_9 F8_9 1.309(12) . ?
C4_9 F7_9 1.323(13) . ?
C4_9 F9_9 1.323(12) . ?
O1_12 C1_12 1.356(13) . ?
C1_12 C3_12 1.539(12) . ?
C1_12 C4_12 1.553(12) . ?
C1_12 C2_12 1.556(12) . ?
C2_12 F1_12 1.328(13) . ?
C2_12 F3_12 1.333(13) . ?
C2_12 F2_12 1.337(12) . ?
C3_12 F4_12 1.331(13) . ?
C3_12 F6_12 1.331(13) . ?
C3_12 F5_12 1.333(13) . ?
C4_12 F8_12 1.328(12) . ?
C4_12 F9_12 1.331(13) . ?
C4_12 F7_12 1.332(13) . ?
F1_11 C1_11 1.364(18) . ?
C1_11 C6_11 1.379(13) . ?
C1_11 C2_11 1.384(13) . ?
C2_11 C3_11 1.377(14) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.392(14) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.398(14) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.359(12) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C1_10 C5_10 1.410(12) . ?
C1_10 C2_10 1.410(12) . ?
C1_10 C10_10 1.515(13) . ?
C2_10 C3_10 1.413(13) . ?
C2_10 C9_10 1.501(13) . ?
C3_10 C4_10 1.409(12) . ?
C3_10 C8_10 1.508(13) . ?
C4_10 C5_10 1.426(13) . ?
C4_10 C7_10 1.513(13) . ?
C5_10 C6_10 1.505(13) . ?
C6_10 H6A_10 0.9800 . ?
C6_10 H6B_10 0.9800 . ?
C6_10 H6C_10 0.9800 . ?
C7_10 H7A_10 0.9800 . ?
C7_10 H7B_10 0.9800 . ?
C7_10 H7C_10 0.9800 . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
O1_13 C1_13 1.380(12) . ?
C1_13 C4_13 1.543(11) . ?
C1_13 C3_13 1.550(12) . ?
C1_13 C2_13 1.565(11) . ?
C2_13 F2_13 1.325(11) . ?
C2_13 F3_13 1.332(12) . ?
C2_13 F1_13 1.332(11) . ?
C3_13 F5_13 1.330(12) . ?
C3_13 F6_13 1.330(13) . ?
C3_13 F4_13 1.332(12) . ?
C4_13 F9_13 1.344(13) . ?
C4_13 F8_13 1.354(13) . ?
C4_13 F7_13 1.357(13) . ?

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
C1_5 Ga1 Al2 131.05(9) . . ?
C1_5 Ga1 Al3 137.39(9) . . ?
Al2 Ga1 Al3 62.45(5) . . ?
C1_5 Ga1 Al1 159.10(9) . . ?
Al2 Ga1 Al1 60.62(4) . . ?
Al3 Ga1 Al1 61.49(4) . . ?
C5_6 Al3 C1_6 35.58(12) . . ?
C5_6 Al3 C4_6 35.48(11) . . ?
C1_6 Al3 C4_6 58.95(11) . . ?
C5_6 Al3 C2_6 58.95(12) . . ?
C1_6 Al3 C2_6 35.34(11) . . ?
C4_6 Al3 C2_6 58.64(12) . . ?
C5_6 Al3 C3_6 58.53(11) . . ?
C1_6 Al3 C3_6 58.46(11) . . ?
C4_6 Al3 C3_6 34.96(11) . . ?
C2_6 Al3 C3_6 35.00(11) . . ?
C5_6 Al3 Ga1 112.06(10) . . ?
C1_6 Al3 Ga1 134.32(9) . . ?
C4_6 Al3 Ga1 117.85(9) . . ?
C2_6 Al3 Ga1 169.61(9) . . ?
C3_6 Al3 Ga1 147.20(9) . . ?
C5_6 Al3 Al2 136.52(9) . . ?
C1_6 Al3 Al2 116.78(9) . . ?
C4_6 Al3 Al2 171.32(9) . . ?
C2_6 Al3 Al2 123.10(9) . . ?
C3_6 Al3 Al2 151.31(10) . . ?
Ga1 Al3 Al2 58.72(4) . . ?
C5_6 Al3 Al1 159.15(10) . . ?
C1_6 Al3 Al1 162.05(10) . . ?
C4_6 Al3 Al1 127.37(9) . . ?
C2_6 Al3 Al1 129.43(9) . . ?
C3_6 Al3 Al1 115.44(9) . . ?
Ga1 Al3 Al1 60.87(4) . . ?
Al2 Al3 Al1 59.25(4) . . ?
N1 Al1 N3 81.79(11) . . ?
N1 Al1 N2 81.29(11) . . ?
N3 Al1 N2 81.21(12) . . ?
N1 Al1 Al2 109.68(9) . . ?
N3 Al1 Al2 106.53(10) . . ?
N2 Al1 Al2 167.11(9) . . ?
N1 Al1 Ga1 163.24(9) . . ?
N3 Al1 Ga1 111.72(8) . . ?
N2 Al1 Ga1 109.82(9) . . ?
Al2 Al1 Ga1 57.98(4) . . ?
N1 Al1 Al3 107.18(9) . . ?
N3 Al1 Al3 165.61(9) . . ?
N2 Al1 Al3 110.86(10) . . ?
Al2 Al1 Al3 60.17(5) . . ?
Ga1 Al1 Al3 57.64(3) . . ?
C4_7 Al2 C3_7 36.89(18) . . ?
C4_7 Al2 C5_7 36.12(17) . . ?
C3_7 Al2 C5_7 59.93(17) . . ?
C4_7 Al2 C2_7 59.78(16) . . ?
C3_7 Al2 C2_7 35.78(16) . . ?
C5_7 Al2 C2_7 58.11(17) . . ?
C3_10 Al2 C4_10 34.5(4) . . ?
C4_7 Al2 C1_7 59.47(16) . . ?
C3_7 Al2 C1_7 59.06(16) . . ?
C5_7 Al2 C1_7 34.92(15) . . ?
C2_7 Al2 C1_7 34.28(16) . . ?
C3_10 Al2 C2_10 34.2(4) . . ?
C4_10 Al2 C2_10 56.4(6) . . ?
C3_10 Al2 C5_10 56.3(5) . . ?
C4_10 Al2 C5_10 33.9(4) . . ?
C2_10 Al2 C5_10 55.2(5) . . ?
C3_10 Al2 C1_10 55.8(5) . . ?
C4_10 Al2 C1_10 55.5(5) . . ?
C2_10 Al2 C1_10 33.0(3) . . ?
C5_10 Al2 C1_10 32.7(3) . . ?
C4_7 Al2 Ga1 122.30(15) . . ?
C3_7 Al2 Ga1 156.35(14) . . ?
C5_7 Al2 Ga1 110.94(14) . . ?
C2_7 Al2 Ga1 160.78(14) . . ?
C3_10 Al2 Ga1 117.8(4) . . ?
C4_10 Al2 Ga1 115.9(5) . . ?
C1_7 Al2 Ga1 127.55(14) . . ?
C2_10 Al2 Ga1 144.8(4) . . ?
C5_10 Al2 Ga1 140.1(4) . . ?
C1_10 Al2 Ga1 171.4(4) . . ?
C4_7 Al2 Al1 175.90(16) . . ?
C3_7 Al2 Al1 139.08(14) . . ?
C5_7 Al2 Al1 146.08(14) . . ?
C2_7 Al2 Al1 117.47(12) . . ?
C3_10 Al2 Al1 139.0(5) . . ?
C4_10 Al2 Al1 172.3(5) . . ?
C1_7 Al2 Al1 120.35(12) . . ?
C2_10 Al2 Al1 121.0(4) . . ?
C5_10 Al2 Al1 152.4(4) . . ?
C1_10 Al2 Al1 127.1(4) . . ?
Ga1 Al2 Al1 61.40(4) . . ?
O1_3 Al4 O1_4 109.6(4) . . ?
O1_3 Al4 O1_1 109.31(16) . . ?
O1_4 Al4 O1_1 108.1(4) . . ?
O1_3 Al4 O1_2 111.48(16) . . ?
O1_4 Al4 O1_2 112.0(4) . . ?
O1_1 Al4 O1_2 106.10(19) . . ?
O1_9 Al4 O1_12 111.6(7) . . ?
O1_9 Al4 O1_8 71.5(6) . . ?
O1_12 Al4 O1_8 123.4(8) . . ?
C4 N1 C1 109.9(3) . . ?
C4 N1 C9 111.2(3) . . ?
C1 N1 C9 108.4(3) . . ?
C4 N1 Al1 111.3(2) . . ?
C1 N1 Al1 110.7(2) . . ?
C9 N1 Al1 105.2(2) . . ?
C3 N2 C7 110.6(3) . . ?
C3 N2 C8 109.8(3) . . ?
C7 N2 C8 111.6(3) . . ?
C3 N2 Al1 109.8(2) . . ?
C7 N2 Al1 103.8(2) . . ?
C8 N2 Al1 111.1(2) . . ?
C2 N3 C5 108.8(3) . . ?
C2 N3 C6 109.8(3) . . ?
C5 N3 C6 112.6(3) . . ?
C2 N3 Al1 111.0(2) . . ?
C5 N3 Al1 103.2(2) . . ?
C6 N3 Al1 111.4(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 109.7(3) . . ?
N1 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
N1 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 C4 110.2(3) . . ?
N3 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N3 C6 C7 109.1(3) . . ?
N3 C6 H6A 109.9 . . ?
C7 C6 H6A 109.9 . . ?
N3 C6 H6B 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 C6 110.4(3) . . ?
N2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C9 109.4(3) . . ?
N2 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N1 C9 C8 110.6(3) . . ?
N1 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C1_1 O1_1 Al4 148.0(3) . . ?
O1_1 C1_1 C4_1 107.7(3) . . ?
O1_1 C1_1 C2_1 111.5(3) . . ?
C4_1 C1_1 C2_1 109.6(3) . . ?
O1_1 C1_1 C3_1 109.5(3) . . ?
C4_1 C1_1 C3_1 109.7(3) . . ?
C2_1 C1_1 C3_1 108.9(3) . . ?
F3_1 C2_1 F2_1 108.5(4) . . ?
F3_1 C2_1 F1_1 107.4(4) . . ?
F2_1 C2_1 F1_1 107.0(4) . . ?
F3_1 C2_1 C1_1 110.8(3) . . ?
F2_1 C2_1 C1_1 112.8(3) . . ?
F1_1 C2_1 C1_1 110.1(4) . . ?
F4_1 C3_1 F5_1 107.9(4) . . ?
F4_1 C3_1 F6_1 107.4(3) . . ?
F5_1 C3_1 F6_1 107.8(4) . . ?
F4_1 C3_1 C1_1 110.8(3) . . ?
F5_1 C3_1 C1_1 110.7(3) . . ?
F6_1 C3_1 C1_1 112.1(3) . . ?
F9_1 C4_1 F7_1 106.8(4) . . ?
F9_1 C4_1 F8_1 106.9(4) . . ?
F7_1 C4_1 F8_1 107.3(3) . . ?
F9_1 C4_1 C1_1 111.5(3) . . ?
F7_1 C4_1 C1_1 111.8(3) . . ?
F8_1 C4_1 C1_1 112.1(3) . . ?
C1_2 O1_2 Al4 149.5(4) . . ?
O1_2 C1_2 C3_2 111.8(5) . . ?
O1_2 C1_2 C4_2 107.0(5) . . ?
C3_2 C1_2 C4_2 107.9(6) . . ?
O1_2 C1_2 C2_2 110.7(4) . . ?
C3_2 C1_2 C2_2 109.6(5) . . ?
C4_2 C1_2 C2_2 109.9(5) . . ?
F2_2 C2_2 F3_2 107.7(6) . . ?
F2_2 C2_2 F1_2 108.9(6) . . ?
F3_2 C2_2 F1_2 106.7(5) . . ?
F2_2 C2_2 C1_2 114.1(5) . . ?
F3_2 C2_2 C1_2 111.0(5) . . ?
F1_2 C2_2 C1_2 108.1(5) . . ?
F6_2 C3_2 F5_2 110.2(8) . . ?
F6_2 C3_2 F4_2 106.5(7) . . ?
F5_2 C3_2 F4_2 105.6(8) . . ?
F6_2 C3_2 C1_2 111.3(7) . . ?
F5_2 C3_2 C1_2 111.7(6) . . ?
F4_2 C3_2 C1_2 111.3(7) . . ?
F7_2 C4_2 F9_2 107.0(7) . . ?
F7_2 C4_2 F8_2 106.7(6) . . ?
F9_2 C4_2 F8_2 108.5(6) . . ?
F7_2 C4_2 C1_2 114.5(6) . . ?
F9_2 C4_2 C1_2 111.5(5) . . ?
F8_2 C4_2 C1_2 108.4(6) . . ?
C1_3 O1_3 Al4 151.5(2) . . ?
O1_3 C1_3 C2_3 110.9(3) . . ?
O1_3 C1_3 C3_3 111.3(3) . . ?
C2_3 C1_3 C3_3 108.5(4) . . ?
O1_3 C1_3 C4_3 107.3(3) . . ?
C2_3 C1_3 C4_3 110.0(4) . . ?
C3_3 C1_3 C4_3 108.8(3) . . ?
F3_3 C2_3 F1_3 109.0(4) . . ?
F3_3 C2_3 F2_3 107.5(5) . . ?
F1_3 C2_3 F2_3 106.6(4) . . ?
F3_3 C2_3 C1_3 110.8(4) . . ?
F1_3 C2_3 C1_3 109.6(4) . . ?
F2_3 C2_3 C1_3 113.2(4) . . ?
F6_3 C3_3 F4_3 107.9(4) . . ?
F6_3 C3_3 F5_3 108.2(4) . . ?
F4_3 C3_3 F5_3 105.7(4) . . ?
F6_3 C3_3 C1_3 113.4(4) . . ?
F4_3 C3_3 C1_3 110.2(4) . . ?
F5_3 C3_3 C1_3 111.1(4) . . ?
F9_3 C4_3 F7_3 106.9(5) . . ?
F9_3 C4_3 F8_3 108.3(4) . . ?
F7_3 C4_3 F8_3 107.1(4) . . ?
F9_3 C4_3 C1_3 111.5(3) . . ?
F7_3 C4_3 C1_3 110.8(4) . . ?
F8_3 C4_3 C1_3 111.9(4) . . ?
C1_4 O1_4 Al4 149.4(9) . . ?
O1_4 C1_4 C3_4 111.8(7) . . ?
O1_4 C1_4 C4_4 111.9(7) . . ?
C3_4 C1_4 C4_4 111.0(6) . . ?
O1_4 C1_4 C2_4 104.6(7) . . ?
C3_4 C1_4 C2_4 109.6(7) . . ?
C4_4 C1_4 C2_4 107.6(6) . . ?
F2_4 C2_4 F3_4 110.0(8) . . ?
F2_4 C2_4 F1_4 108.8(7) . . ?
F3_4 C2_4 F1_4 108.4(8) . . ?
F2_4 C2_4 C1_4 111.4(8) . . ?
F3_4 C2_4 C1_4 105.6(8) . . ?
F1_4 C2_4 C1_4 112.5(8) . . ?
F6_4 C3_4 F5_4 106.0(10) . . ?
F6_4 C3_4 F4_4 107.0(11) . . ?
F5_4 C3_4 F4_4 106.8(8) . . ?
F6_4 C3_4 C1_4 115.0(10) . . ?
F5_4 C3_4 C1_4 111.8(7) . . ?
F4_4 C3_4 C1_4 109.7(8) . . ?
F9_4 C4_4 F7_4 109.6(8) . . ?
F9_4 C4_4 F8_4 106.3(6) . . ?
F7_4 C4_4 F8_4 108.5(7) . . ?
F9_4 C4_4 C1_4 111.3(6) . . ?
F7_4 C4_4 C1_4 109.2(7) . . ?
F8_4 C4_4 C1_4 111.8(7) . . ?
C2_5 C1_5 C5_5 107.3(3) . . ?
C2_5 C1_5 C10_5 125.1(3) . . ?
C5_5 C1_5 C10_5 127.2(3) . . ?
C2_5 C1_5 Ga1 78.22(18) . . ?
C5_5 C1_5 Ga1 83.2(2) . . ?
C10_5 C1_5 Ga1 111.1(2) . . ?
C3_5 C2_5 C1_5 107.9(3) . . ?
C3_5 C2_5 C9_5 124.9(3) . . ?
C1_5 C2_5 C9_5 126.7(3) . . ?
C4_5 C3_5 C2_5 108.3(3) . . ?
C4_5 C3_5 C8_5 126.1(3) . . ?
C2_5 C3_5 C8_5 125.5(3) . . ?
C3_5 C4_5 C5_5 108.3(3) . . ?
C3_5 C4_5 C7_5 126.2(3) . . ?
C5_5 C4_5 C7_5 125.4(3) . . ?
C4_5 C5_5 C1_5 108.1(3) . . ?
C4_5 C5_5 C6_5 125.0(3) . . ?
C1_5 C5_5 C6_5 126.7(3) . . ?
C5_5 C6_5 H6A_5 109.5 . . ?
C5_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
C5_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C4_5 C7_5 H7A_5 109.5 . . ?
C4_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C4_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C3_5 C8_5 H8A_5 109.5 . . ?
C3_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C3_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C2_5 C9_5 H9A_5 109.5 . . ?
C2_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C2_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C1_5 C10_5 H10A_5 109.5 . . ?
C1_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C1_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C5_6 C1_6 C2_6 108.3(3) . . ?
C5_6 C1_6 C10_6 124.5(3) . . ?
C2_6 C1_6 C10_6 127.0(3) . . ?
C5_6 C1_6 Al3 71.99(18) . . ?
C2_6 C1_6 Al3 73.83(18) . . ?
C10_6 C1_6 Al3 123.3(2) . . ?
C1_6 C2_6 C3_6 107.5(3) . . ?
C1_6 C2_6 C9_6 125.2(3) . . ?
C3_6 C2_6 C9_6 127.0(3) . . ?
C1_6 C2_6 Al3 70.84(18) . . ?
C3_6 C2_6 Al3 73.32(18) . . ?
C9_6 C2_6 Al3 125.3(2) . . ?
C4_6 C3_6 C2_6 108.3(3) . . ?
C4_6 C3_6 C8_6 126.0(3) . . ?
C2_6 C3_6 C8_6 125.4(3) . . ?
C4_6 C3_6 Al3 71.45(17) . . ?
C2_6 C3_6 Al3 71.68(17) . . ?
C8_6 C3_6 Al3 127.9(2) . . ?
C3_6 C4_6 C5_6 107.7(3) . . ?
C3_6 C4_6 C7_6 126.4(3) . . ?
C5_6 C4_6 C7_6 125.9(3) . . ?
C3_6 C4_6 Al3 73.59(17) . . ?
C5_6 C4_6 Al3 70.80(17) . . ?
C7_6 C4_6 Al3 123.6(2) . . ?
C1_6 C5_6 C4_6 108.2(3) . . ?
C1_6 C5_6 C6_6 124.7(3) . . ?
C4_6 C5_6 C6_6 127.0(3) . . ?
C1_6 C5_6 Al3 72.43(18) . . ?
C4_6 C5_6 Al3 73.72(18) . . ?
C6_6 C5_6 Al3 121.5(2) . . ?
C5_6 C6_6 H6A_6 109.5 . . ?
C5_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
C5_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_6 109.5 . . ?
C4_6 C7_6 H7A_6 109.5 . . ?
C4_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C4_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C3_6 C8_6 H8A_6 109.5 . . ?
C3_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C3_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C2_6 C9_6 H9A_6 109.5 . . ?
C2_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C2_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C1_6 C10_6 H10A_6 109.5 . . ?
C1_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C1_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C2_7 C1_7 C5_7 107.3(4) . . ?
C2_7 C1_7 C10_7 125.5(5) . . ?
C5_7 C1_7 C10_7 127.1(5) . . ?
C2_7 C1_7 Al2 71.0(2) . . ?
C5_7 C1_7 Al2 69.6(2) . . ?
C10_7 C1_7 Al2 128.2(3) . . ?
C1_7 C2_7 C3_7 109.4(4) . . ?
C1_7 C2_7 C9_7 125.5(5) . . ?
C3_7 C2_7 C9_7 124.7(5) . . ?
C1_7 C2_7 Al2 74.7(2) . . ?
C3_7 C2_7 Al2 68.9(2) . . ?
C9_7 C2_7 Al2 128.2(3) . . ?
C2_7 C3_7 C4_7 107.2(4) . . ?
C2_7 C3_7 C8_7 125.4(5) . . ?
C4_7 C3_7 C8_7 127.3(5) . . ?
C2_7 C3_7 Al2 75.3(3) . . ?
C4_7 C3_7 Al2 70.8(3) . . ?
C8_7 C3_7 Al2 122.0(3) . . ?
C5_7 C4_7 C3_7 107.3(4) . . ?
C5_7 C4_7 C7_7 125.0(5) . . ?
C3_7 C4_7 C7_7 127.7(5) . . ?
C5_7 C4_7 Al2 74.8(3) . . ?
C3_7 C4_7 Al2 72.3(3) . . ?
C7_7 C4_7 Al2 119.5(4) . . ?
C1_7 C5_7 C4_7 108.9(4) . . ?
C1_7 C5_7 C6_7 124.3(5) . . ?
C4_7 C5_7 C6_7 126.7(5) . . ?
C1_7 C5_7 Al2 75.5(3) . . ?
C4_7 C5_7 Al2 69.1(3) . . ?
C6_7 C5_7 Al2 124.8(4) . . ?
C5_7 C6_7 H6A_7 109.5 . . ?
C5_7 C6_7 H6B_7 109.5 . . ?
H6A_7 C6_7 H6B_7 109.5 . . ?
C5_7 C6_7 H6C_7 109.5 . . ?
H6A_7 C6_7 H6C_7 109.5 . . ?
H6B_7 C6_7 H6C_7 109.5 . . ?
C4_7 C7_7 H7A_7 109.5 . . ?
C4_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
C4_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C3_7 C8_7 H8A_7 109.5 . . ?
C3_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C3_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C2_7 C9_7 H9A_7 109.5 . . ?
C2_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C2_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C1_7 C10_7 H10A_7 109.5 . . ?
C1_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
C1_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?
C1_8 O1_8 Al4 152.7(11) . . ?
O1_8 C1_8 C4_8 111.8(8) . . ?
O1_8 C1_8 C2_8 110.0(10) . . ?
C4_8 C1_8 C2_8 108.9(8) . . ?
O1_8 C1_8 C3_8 110.5(9) . . ?
C4_8 C1_8 C3_8 108.6(7) . . ?
C2_8 C1_8 C3_8 107.0(7) . . ?
F1_8 C2_8 F3_8 106.4(11) . . ?
F1_8 C2_8 F2_8 108.6(11) . . ?
F3_8 C2_8 F2_8 110.5(12) . . ?
F1_8 C2_8 C1_8 111.0(8) . . ?
F3_8 C2_8 C1_8 110.2(11) . . ?
F2_8 C2_8 C1_8 110.1(10) . . ?
F6_8 C3_8 F4_8 107.4(9) . . ?
F6_8 C3_8 F5_8 107.9(8) . . ?
F4_8 C3_8 F5_8 107.4(9) . . ?
F6_8 C3_8 C1_8 112.3(8) . . ?
F4_8 C3_8 C1_8 111.1(8) . . ?
F5_8 C3_8 C1_8 110.5(8) . . ?
F8_8 C4_8 F7_8 107.9(11) . . ?
F8_8 C4_8 F9_8 109.0(8) . . ?
F7_8 C4_8 F9_8 105.9(10) . . ?
F8_8 C4_8 C1_8 114.5(7) . . ?
F7_8 C4_8 C1_8 109.1(9) . . ?
F9_8 C4_8 C1_8 110.1(8) . . ?
C1_9 O1_9 Al4 148.6(11) . . ?
O1_9 C1_9 C4_9 112.7(11) . . ?
O1_9 C1_9 C3_9 106.0(10) . . ?
C4_9 C1_9 C3_9 114.2(11) . . ?
O1_9 C1_9 C2_9 103.8(11) . . ?
C4_9 C1_9 C2_9 108.4(11) . . ?
C3_9 C1_9 C2_9 111.2(11) . . ?
F1_9 C2_9 F2_9 116.9(16) . . ?
F1_9 C2_9 F3_9 104.6(15) . . ?
F2_9 C2_9 F3_9 104.7(14) . . ?
F1_9 C2_9 C1_9 106.3(14) . . ?
F2_9 C2_9 C1_9 113.4(13) . . ?
F3_9 C2_9 C1_9 110.5(12) . . ?
F6_9 C3_9 F5_9 113.5(15) . . ?
F6_9 C3_9 F4_9 104.5(15) . . ?
F5_9 C3_9 F4_9 104.0(15) . . ?
F6_9 C3_9 C1_9 116.0(14) . . ?
F5_9 C3_9 C1_9 108.4(12) . . ?
F4_9 C3_9 C1_9 109.7(12) . . ?
F8_9 C4_9 F7_9 110.0(15) . . ?
F8_9 C4_9 F9_9 107.6(14) . . ?
F7_9 C4_9 F9_9 95.6(14) . . ?
F8_9 C4_9 C1_9 112.7(13) . . ?
F7_9 C4_9 C1_9 114.5(12) . . ?
F9_9 C4_9 C1_9 115.0(13) . . ?
C1_12 O1_12 Al4 147.1(13) . . ?
O1_12 C1_12 C3_12 113.8(13) . . ?
O1_12 C1_12 C4_12 108.9(11) . . ?
C3_12 C1_12 C4_12 109.1(11) . . ?
O1_12 C1_12 C2_12 108.9(12) . . ?
C3_12 C1_12 C2_12 108.5(11) . . ?
C4_12 C1_12 C2_12 107.4(11) . . ?
F1_12 C2_12 F3_12 109.0(15) . . ?
F1_12 C2_12 F2_12 110.9(15) . . ?
F3_12 C2_12 F2_12 107.9(14) . . ?
F1_12 C2_12 C1_12 109.8(13) . . ?
F3_12 C2_12 C1_12 108.8(12) . . ?
F2_12 C2_12 C1_12 110.3(13) . . ?
F4_12 C3_12 F6_12 107.2(15) . . ?
F4_12 C3_12 F5_12 107.3(16) . . ?
F6_12 C3_12 F5_12 106.1(16) . . ?
F4_12 C3_12 C1_12 112.2(15) . . ?
F6_12 C3_12 C1_12 112.2(14) . . ?
F5_12 C3_12 C1_12 111.4(15) . . ?
F8_12 C4_12 F9_12 109.0(14) . . ?
F8_12 C4_12 F7_12 108.4(14) . . ?
F9_12 C4_12 F7_12 107.2(14) . . ?
F8_12 C4_12 C1_12 112.0(13) . . ?
F9_12 C4_12 C1_12 109.6(12) . . ?
F7_12 C4_12 C1_12 110.4(12) . . ?
F1_11 C1_11 C6_11 120.0(12) . . ?
F1_11 C1_11 C2_11 118.7(13) . . ?
C6_11 C1_11 C2_11 121.3(12) . . ?
C3_11 C2_11 C1_11 117.3(12) . . ?
C3_11 C2_11 H2_11 121.4 . . ?
C1_11 C2_11 H2_11 121.4 . . ?
C2_11 C3_11 C4_11 122.6(13) . . ?
C2_11 C3_11 H3_11 118.7 . . ?
C4_11 C3_11 H3_11 118.7 . . ?
C3_11 C4_11 C5_11 118.2(13) . . ?
C3_11 C4_11 H4_11 120.9 . . ?
C5_11 C4_11 H4_11 120.9 . . ?
C6_11 C5_11 C4_11 119.8(13) . . ?
C6_11 C5_11 H5_11 120.1 . . ?
C4_11 C5_11 H5_11 120.1 . . ?
C5_11 C6_11 C1_11 120.8(12) . . ?
C5_11 C6_11 H6_11 119.6 . . ?
C1_11 C6_11 H6_11 119.6 . . ?
C5_10 C1_10 C2_10 108.1(11) . . ?
C5_10 C1_10 C10_10 127.3(15) . . ?
C2_10 C1_10 C10_10 124.6(15) . . ?
C5_10 C1_10 Al2 72.5(10) . . ?
C2_10 C1_10 Al2 70.3(7) . . ?
C10_10 C1_10 Al2 124.1(11) . . ?
C1_10 C2_10 C3_10 108.3(11) . . ?
C1_10 C2_10 C9_10 126.3(16) . . ?
C3_10 C2_10 C9_10 125.1(16) . . ?
C1_10 C2_10 Al2 76.6(7) . . ?
C3_10 C2_10 Al2 70.2(7) . . ?
C9_10 C2_10 Al2 123.0(13) . . ?
C4_10 C3_10 C2_10 107.9(11) . . ?
C4_10 C3_10 C8_10 128.2(16) . . ?
C2_10 C3_10 C8_10 124.0(16) . . ?
C4_10 C3_10 Al2 73.7(14) . . ?
C2_10 C3_10 Al2 75.7(7) . . ?
C8_10 C3_10 Al2 117.3(13) . . ?
C3_10 C4_10 C5_10 108.0(11) . . ?
C3_10 C4_10 C7_10 127.7(16) . . ?
C5_10 C4_10 C7_10 124.2(16) . . ?
C3_10 C4_10 Al2 71.9(13) . . ?
C5_10 C4_10 Al2 76.8(14) . . ?
C7_10 C4_10 Al2 119.5(19) . . ?
C1_10 C5_10 C4_10 107.7(11) . . ?
C1_10 C5_10 C6_10 124.9(16) . . ?
C4_10 C5_10 C6_10 127.3(16) . . ?
C1_10 C5_10 Al2 74.8(10) . . ?
C4_10 C5_10 Al2 69.3(14) . . ?
C6_10 C5_10 Al2 124.8(16) . . ?
C5_10 C6_10 H6A_10 109.5 . . ?
C5_10 C6_10 H6B_10 109.5 . . ?
H6A_10 C6_10 H6B_10 109.5 . . ?
C5_10 C6_10 H6C_10 109.5 . . ?
H6A_10 C6_10 H6C_10 109.5 . . ?
H6B_10 C6_10 H6C_10 109.5 . . ?
C4_10 C7_10 H7A_10 109.5 . . ?
C4_10 C7_10 H7B_10 109.5 . . ?
H7A_10 C7_10 H7B_10 109.5 . . ?
C4_10 C7_10 H7C_10 109.5 . . ?
H7A_10 C7_10 H7C_10 109.5 . . ?
H7B_10 C7_10 H7C_10 109.5 . . ?
C3_10 C8_10 H8A_10 109.5 . . ?
C3_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
C3_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C2_10 C9_10 H9A_10 109.5 . . ?
C2_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
C2_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
C1_10 C10_10 H10A_10 109.5 . . ?
C1_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
C1_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
C1_13 O1_13 Al4 151.2(9) . . ?
O1_13 C1_13 C4_13 113.3(11) . . ?
O1_13 C1_13 C3_13 110.2(10) . . ?
C4_13 C1_13 C3_13 110.1(10) . . ?
O1_13 C1_13 C2_13 105.6(10) . . ?
C4_13 C1_13 C2_13 112.6(10) . . ?
C3_13 C1_13 C2_13 104.7(9) . . ?
F2_13 C2_13 F3_13 105.4(12) . . ?
F2_13 C2_13 F1_13 106.9(11) . . ?
F3_13 C2_13 F1_13 107.5(12) . . ?
F2_13 C2_13 C1_13 111.2(11) . . ?
F3_13 C2_13 C1_13 113.4(11) . . ?
F1_13 C2_13 C1_13 112.1(10) . . ?
F5_13 C3_13 F6_13 107.4(18) . . ?
F5_13 C3_13 F4_13 105.5(12) . . ?
F6_13 C3_13 F4_13 108.7(18) . . ?
F5_13 C3_13 C1_13 113.7(12) . . ?
F6_13 C3_13 C1_13 111.2(17) . . ?
F4_13 C3_13 C1_13 110.0(11) . . ?
F9_13 C4_13 F8_13 103.3(14) . . ?
F9_13 C4_13 F7_13 104.2(15) . . ?
F8_13 C4_13 F7_13 99.4(13) . . ?
F9_13 C4_13 C1_13 112.5(15) . . ?
F8_13 C4_13 C1_13 113.7(13) . . ?
F7_13 C4_13 C1_13 121.6(14) . . ?

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

data_p21c_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2193851'
loop_
_audit_author_name
_audit_author_address
'Philipp Dabringhaus'
;University of Freiburg
Germany
;
_audit_update_record             
;
2022-07-31 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V107 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C55 H66 Al5 F36 N3 O4'
_chemical_formula_moiety         'C16 Al F36 O4-, C9 H21 Al N3+, 3(C10 H15 Al)'
_chemical_formula_weight         1652.00
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.369(8)
_cell_length_b                   17.024(3)
_cell_length_c                   21.581(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.118(16)
_cell_angle_gamma                90
_cell_volume                     7049(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9689
_cell_measurement_theta_min      2.2535
_cell_measurement_theta_max      27.1
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'layering a solution of the compound in 1,2-difluorobenzene with n-pentane atroom temperature'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            179713
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16215
_reflns_number_gt                12704
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15 Patch 4/2021-03-15 && APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+4.9140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16215
_refine_ls_number_parameters     946
_refine_ls_number_restraints     4026
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_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
Al1 Al 0.76366(2) 0.24316(3) 0.38373(2) 0.01606(9) Uani 1 1 d . . . . .
Al2 Al 0.63997(2) 0.16473(3) 0.30385(2) 0.01832(10) Uani 1 1 d . . . . .
Al3 Al 0.64367(2) 0.32842(3) 0.31021(2) 0.01907(10) Uani 1 1 d . . . . .
Al4 Al 0.70564(2) 0.24907(3) 0.24174(2) 0.01759(10) Uani 1 1 d . . . . .
Al5 Al 0.82869(2) 0.73584(3) 0.65650(2) 0.01712(10) Uani 1 1 d . . . . .
N1 N 0.84869(7) 0.15998(8) 0.42743(7) 0.0218(3) Uani 1 1 d . . . . .
N2 N 0.78020(7) 0.24468(8) 0.48909(7) 0.0205(3) Uani 1 1 d . . . . .
N3 N 0.84947(7) 0.32438(8) 0.42509(7) 0.0209(3) Uani 1 1 d . . . . .
C1 C 0.84297(10) 0.09846(10) 0.37662(10) 0.0289(4) Uani 1 1 d . . . . .
H1A H 0.796287 0.075156 0.357603 0.043 Uiso 1 1 calc R U . . .
H1B H 0.877928 0.057611 0.399443 0.043 Uiso 1 1 calc R U . . .
H1C H 0.850897 0.121939 0.339220 0.043 Uiso 1 1 calc R U . . .
C2 C 0.83958(10) 0.12250(10) 0.48533(9) 0.0267(4) Uani 1 1 d . . . . .
H2A H 0.880423 0.088970 0.512426 0.032 Uiso 1 1 calc R U . . .
H2B H 0.797591 0.088695 0.466571 0.032 Uiso 1 1 calc R U . . .
C3 C 0.83202(10) 0.18458(11) 0.53171(9) 0.0276(4) Uani 1 1 d . . . . .
H3A H 0.816431 0.159903 0.564072 0.033 Uiso 1 1 calc R U . . .
H3B H 0.877641 0.210010 0.559139 0.033 Uiso 1 1 calc R U . . .
C4 C 0.71334(10) 0.23169(11) 0.49296(9) 0.0267(4) Uani 1 1 d . . . . .
H4A H 0.677993 0.267820 0.461360 0.040 Uiso 1 1 calc R U . . .
H4B H 0.719911 0.241263 0.540222 0.040 Uiso 1 1 calc R U . . .
H4C H 0.697953 0.177396 0.479860 0.040 Uiso 1 1 calc R U . . .
C5 C 0.80459(10) 0.32592(10) 0.51234(9) 0.0263(4) Uani 1 1 d . . . . .
H5A H 0.818433 0.330677 0.562402 0.032 Uiso 1 1 calc R U . . .
H5B H 0.766259 0.363537 0.487718 0.032 Uiso 1 1 calc R U . . .
C6 C 0.86621(9) 0.34537(11) 0.49793(9) 0.0272(4) Uani 1 1 d . . . . .
H6A H 0.876911 0.402145 0.505481 0.033 Uiso 1 1 calc R U . . .
H6B H 0.907730 0.315679 0.529928 0.033 Uiso 1 1 calc R U . . .
C7 C 0.83400(10) 0.39667(10) 0.38280(9) 0.0269(4) Uani 1 1 d . . . . .
H7A H 0.818087 0.382496 0.334189 0.040 Uiso 1 1 calc R U . . .
H7B H 0.876227 0.428822 0.398155 0.040 Uiso 1 1 calc R U . . .
H7C H 0.797432 0.426559 0.388063 0.040 Uiso 1 1 calc R U . . .
C8 C 0.90764(9) 0.28156(11) 0.41978(10) 0.0277(4) Uani 1 1 d . . . . .
H8A H 0.951258 0.312131 0.443171 0.033 Uiso 1 1 calc R U . . .
H8B H 0.897500 0.275923 0.370599 0.033 Uiso 1 1 calc R U . . .
C9 C 0.91727(9) 0.20098(11) 0.45260(10) 0.0294(4) Uani 1 1 d . . . . .
H9A H 0.949501 0.169525 0.440811 0.035 Uiso 1 1 calc R U . . .
H9B H 0.938045 0.206382 0.503428 0.035 Uiso 1 1 calc R U . . .
O1_1 O 0.85038(6) 0.66015(7) 0.61633(6) 0.0215(2) Uani 1 1 d D U . A 1
C1_1 C 0.89797(8) 0.60805(9) 0.61631(8) 0.0202(3) Uani 1 1 d D U . A 1
C2_1 C 0.97326(9) 0.62986(10) 0.66940(9) 0.0242(3) Uani 1 1 d D U . A 1
F1_1 F 0.98384(5) 0.61312(7) 0.73346(5) 0.0316(2) Uani 1 1 d D U . A 1
F2_1 F 1.02165(5) 0.59165(6) 0.65737(6) 0.0311(2) Uani 1 1 d D U . A 1
F3_1 F 0.98469(5) 0.70671(6) 0.66716(6) 0.0313(2) Uani 1 1 d D U . A 1
C3_1 C 0.89414(9) 0.60719(10) 0.54274(9) 0.0247(3) Uani 1 1 d D U . A 1
F4_1 F 0.82862(5) 0.60716(7) 0.49490(5) 0.0334(2) Uani 1 1 d D U . A 1
F5_1 F 0.92471(5) 0.67085(6) 0.53212(5) 0.0301(2) Uani 1 1 d D U . A 1
F6_1 F 0.92578(6) 0.54433(7) 0.53144(6) 0.0354(3) Uani 1 1 d D U . A 1
C4_1 C 0.88008(9) 0.52497(10) 0.63392(9) 0.0257(4) Uani 1 1 d D U . A 1
F7_1 F 0.82429(6) 0.49543(6) 0.58064(6) 0.0313(2) Uani 1 1 d D U . A 1
F8_1 F 0.93209(6) 0.47341(6) 0.64885(6) 0.0353(3) Uani 1 1 d D U . A 1
F9_1 F 0.86521(6) 0.52828(6) 0.68733(6) 0.0346(3) Uani 1 1 d D U . A 1
O1_2 O 0.86976(6) 0.82299(6) 0.65588(6) 0.0206(2) Uani 1 1 d D U . B 1
C1_2 C 0.86698(8) 0.88841(9) 0.61926(8) 0.0211(3) Uani 1 1 d D U . B 1
C2_2 C 0.93166(10) 0.93961(11) 0.66329(10) 0.0301(4) Uani 1 1 d D U . B 1
F1_2 F 0.92346(6) 0.97480(7) 0.71435(6) 0.0395(3) Uani 1 1 d D U . B 1
F2_2 F 0.94322(6) 0.99569(7) 0.62579(6) 0.0418(3) Uani 1 1 d D U . B 1
F3_2 F 0.98883(6) 0.89575(7) 0.69131(6) 0.0402(3) Uani 1 1 d D U . B 1
C3_2 C 0.86799(9) 0.86718(10) 0.54986(9) 0.0269(4) Uani 1 1 d D U . B 1
F4_2 F 0.82473(6) 0.80796(6) 0.51933(5) 0.0325(2) Uani 1 1 d D U . B 1
F5_2 F 0.93175(6) 0.84443(7) 0.56028(6) 0.0380(3) Uani 1 1 d D U . B 1
F6_2 F 0.84950(6) 0.92740(6) 0.50537(6) 0.0348(3) Uani 1 1 d D U . B 1
C4_2 C 0.79964(9) 0.93626(10) 0.60433(9) 0.0250(3) Uani 1 1 d D U . B 1
F7_2 F 0.74444(5) 0.90483(6) 0.55236(5) 0.0309(2) Uani 1 1 d D U . B 1
F8_2 F 0.80446(6) 1.01117(6) 0.58697(6) 0.0316(2) Uani 1 1 d D U . B 1
F9_2 F 0.78676(6) 0.93725(6) 0.65900(6) 0.0336(2) Uani 1 1 d D U . B 1
O1_3 O 0.85879(6) 0.70905(7) 0.74201(6) 0.0252(3) Uani 1 1 d D U . C 1
C1_3 C 0.87351(9) 0.73115(11) 0.80706(9) 0.0278(4) Uani 1 1 d D U . C 1
C2_3 C 0.93117(10) 0.79490(13) 0.83348(10) 0.0357(4) Uani 1 1 d D U . C 1
F1_3 F 0.90588(7) 0.86516(7) 0.80816(6) 0.0466(3) Uani 1 1 d D U . C 1
F2_3 F 0.96122(7) 0.80142(9) 0.90268(6) 0.0493(3) Uani 1 1 d D U . C 1
F3_3 F 0.98129(6) 0.77868(9) 0.81496(7) 0.0519(3) Uani 1 1 d D U . C 1
C3_3 C 0.89968(13) 0.65751(14) 0.85338(10) 0.0465(5) Uani 1 1 d D U . C 1
F4_3 F 0.86028(10) 0.59534(8) 0.82380(7) 0.0659(5) Uani 1 1 d D U . C 1
F5_3 F 0.96515(8) 0.64003(9) 0.86500(7) 0.0629(4) Uani 1 1 d D U . C 1
F6_3 F 0.90062(9) 0.66706(10) 0.91512(6) 0.0653(4) Uani 1 1 d D U . C 1
C4_3 C 0.80734(11) 0.76364(14) 0.81107(10) 0.0398(5) Uani 1 1 d D U . C 1
F7_3 F 0.76317(7) 0.70622(10) 0.80520(7) 0.0601(4) Uani 1 1 d D U . C 1
F8_3 F 0.82244(7) 0.80093(10) 0.87035(7) 0.0581(4) Uani 1 1 d D U . C 1
F9_3 F 0.77438(6) 0.81395(8) 0.75983(6) 0.0476(3) Uani 1 1 d D U . C 1
O1_4 O 0.74003(6) 0.74961(7) 0.61269(6) 0.0215(2) Uani 1 1 d D U . D 1
C1_4 C 0.67566(8) 0.71793(10) 0.57919(9) 0.0228(3) Uani 1 1 d D U . D 1
C2_4 C 0.62637(10) 0.76186(13) 0.60313(11) 0.0356(4) Uani 1 1 d D U . D 1
F1_4 F 0.63788(7) 0.73869(9) 0.66619(7) 0.0507(4) Uani 1 1 d D U . D 1
F2_4 F 0.55898(6) 0.74866(8) 0.56121(7) 0.0486(3) Uani 1 1 d D U . D 1
F3_4 F 0.63716(6) 0.83869(8) 0.60551(7) 0.0474(3) Uani 1 1 d D U . D 1
C3_4 C 0.64862(10) 0.72817(11) 0.50021(9) 0.0310(4) Uani 1 1 d D U . D 1
F4_4 F 0.69819(6) 0.71067(8) 0.48114(6) 0.0402(3) Uani 1 1 d D U . D 1
F5_4 F 0.62897(7) 0.80214(7) 0.48101(6) 0.0460(3) Uani 1 1 d D U . D 1
F6_4 F 0.59360(6) 0.68212(8) 0.46421(6) 0.0414(3) Uani 1 1 d D U . D 1
C4_4 C 0.67589(10) 0.62888(12) 0.59544(10) 0.0325(4) Uani 1 1 d D U . D 1
F7_4 F 0.69961(6) 0.58614(7) 0.55851(7) 0.0407(3) Uani 1 1 d D U . D 1
F8_4 F 0.61258(6) 0.60143(8) 0.58228(7) 0.0462(3) Uani 1 1 d D U . D 1
F9_4 F 0.71776(7) 0.61503(7) 0.66161(6) 0.0466(3) Uani 1 1 d D U . D 1
C1_5 C 0.61840(9) 0.46323(10) 0.28204(9) 0.0246(3) Uani 1 1 d D U . E 1
C2_5 C 0.64180(9) 0.46168(10) 0.35440(9) 0.0282(4) Uani 1 1 d D U . E 1
C3_5 C 0.59653(10) 0.41345(11) 0.36920(9) 0.0300(4) Uani 1 1 d D U . E 1
C4_5 C 0.54425(9) 0.38530(10) 0.30609(10) 0.0271(4) Uani 1 1 d D U . E 1
C5_5 C 0.55722(9) 0.41641(10) 0.25174(9) 0.0241(3) Uani 1 1 d D U . E 1
C6_5 C 0.51149(10) 0.40399(12) 0.17618(9) 0.0354(4) Uani 1 1 d D U . E 1
H6A_5 H 0.525431 0.440234 0.149230 0.053 Uiso 1 1 calc R U . E 1
H6B_5 H 0.462810 0.413879 0.166287 0.053 Uiso 1 1 calc R U . E 1
H6C_5 H 0.516388 0.349755 0.163733 0.053 Uiso 1 1 calc R U . E 1
C7_5 C 0.48166(11) 0.33881(12) 0.29878(14) 0.0436(5) Uani 1 1 d D U . E 1
H7A_5 H 0.454839 0.323017 0.250505 0.065 Uiso 1 1 calc R U . E 1
H7B_5 H 0.452373 0.371180 0.313076 0.065 Uiso 1 1 calc R U . E 1
H7C_5 H 0.496910 0.291903 0.327984 0.065 Uiso 1 1 calc R U . E 1
C8_5 C 0.59862(14) 0.40177(15) 0.43900(11) 0.0518(7) Uani 1 1 d D U . E 1
H8A_5 H 0.573038 0.444366 0.448240 0.078 Uiso 1 1 calc R U . E 1
H8B_5 H 0.647158 0.401990 0.474297 0.078 Uiso 1 1 calc R U . E 1
H8C_5 H 0.577027 0.351313 0.440061 0.078 Uiso 1 1 calc R U . E 1
C9_5 C 0.69885(11) 0.51282(13) 0.40496(11) 0.0445(6) Uani 1 1 d D U . E 1
H9A_5 H 0.729744 0.529416 0.384713 0.067 Uiso 1 1 calc R U . E 1
H9B_5 H 0.725685 0.483142 0.447392 0.067 Uiso 1 1 calc R U . E 1
H9C_5 H 0.678284 0.559218 0.415698 0.067 Uiso 1 1 calc R U . E 1
C10_5 C 0.64972(12) 0.51215(11) 0.24495(12) 0.0390(5) Uani 1 1 d D U . E 1
H10A_5 H 0.618013 0.513209 0.195541 0.059 Uiso 1 1 calc R U . E 1
H10B_5 H 0.694437 0.489361 0.251844 0.059 Uiso 1 1 calc R U . E 1
H10C_5 H 0.657170 0.565799 0.263265 0.059 Uiso 1 1 calc R U . E 1
C1_6 C 0.62623(9) 0.02616(10) 0.29465(9) 0.0248(3) Uani 1 1 d D U . F 1
C2_6 C 0.62175(9) 0.04839(10) 0.35577(9) 0.0240(3) Uani 1 1 d D U . F 1
C3_6 C 0.56300(9) 0.09841(10) 0.33744(9) 0.0223(3) Uani 1 1 d D U . F 1
C4_6 C 0.53114(8) 0.10697(10) 0.26463(8) 0.0225(3) Uani 1 1 d D U . F 1
C5_6 C 0.57017(9) 0.06221(10) 0.23839(9) 0.0241(3) Uani 1 1 d D U . F 1
C6_6 C 0.54916(11) 0.05075(12) 0.16299(10) 0.0346(4) Uani 1 1 d D U . F 1
H6A_6 H 0.503407 0.025241 0.141403 0.052 Uiso 1 1 calc R U . F 1
H6B_6 H 0.583656 0.017624 0.157080 0.052 Uiso 1 1 calc R U . F 1
H6C_6 H 0.546669 0.101881 0.141162 0.052 Uiso 1 1 calc R U . F 1
C7_6 C 0.46517(9) 0.14998(11) 0.22012(10) 0.0316(4) Uani 1 1 d D U . F 1
H7A_6 H 0.475881 0.193799 0.196923 0.047 Uiso 1 1 calc R U . F 1
H7B_6 H 0.443898 0.170275 0.248906 0.047 Uiso 1 1 calc R U . F 1
H7C_6 H 0.432663 0.113946 0.185487 0.047 Uiso 1 1 calc R U . F 1
C8_6 C 0.53670(10) 0.13058(12) 0.38634(10) 0.0317(4) Uani 1 1 d D U . F 1
H8A_6 H 0.559457 0.180960 0.404821 0.048 Uiso 1 1 calc R U . F 1
H8B_6 H 0.547306 0.093449 0.424361 0.048 Uiso 1 1 calc R U . F 1
H8C_6 H 0.486173 0.138331 0.361776 0.048 Uiso 1 1 calc R U . F 1
C9_6 C 0.66461(10) 0.01439(11) 0.42616(10) 0.0343(4) Uani 1 1 d D U . F 1
H9A_6 H 0.639485 -0.029716 0.433996 0.051 Uiso 1 1 calc R U . F 1
H9B_6 H 0.673016 0.054855 0.461251 0.051 Uiso 1 1 calc R U . F 1
H9C_6 H 0.709273 -0.004150 0.429165 0.051 Uiso 1 1 calc R U . F 1
C10_6 C 0.67783(11) -0.03097(11) 0.29011(12) 0.0380(5) Uani 1 1 d D U . F 1
H10A_6 H 0.656079 -0.082851 0.276985 0.057 Uiso 1 1 calc R U . F 1
H10B_6 H 0.718649 -0.034482 0.335059 0.057 Uiso 1 1 calc R U . F 1
H10C_6 H 0.692345 -0.012765 0.255339 0.057 Uiso 1 1 calc R U . F 1
C1_7 C 0.78349(9) 0.21871(10) 0.18778(8) 0.0217(3) Uani 1 1 d D U . G 1
C2_7 C 0.77189(8) 0.30066(10) 0.18234(8) 0.0215(3) Uani 1 1 d D U . G 1
C3_7 C 0.69934(9) 0.31388(10) 0.14264(8) 0.0215(3) Uani 1 1 d D U . G 1
C4_7 C 0.66587(8) 0.23950(10) 0.12352(8) 0.0205(3) Uani 1 1 d D U . G 1
C5_7 C 0.71820(8) 0.18044(10) 0.15175(8) 0.0205(3) Uani 1 1 d D U . G 1
C6_7 C 0.70810(10) 0.09318(10) 0.14191(10) 0.0284(4) Uani 1 1 d D U . G 1
H6A_7 H 0.658256 0.081446 0.116669 0.043 Uiso 1 1 calc R U . G 1
H6B_7 H 0.727055 0.067291 0.187069 0.043 Uiso 1 1 calc R U . G 1
H6C_7 H 0.732418 0.073890 0.115588 0.043 Uiso 1 1 calc R U . G 1
C7_7 C 0.58946(9) 0.22846(11) 0.07815(9) 0.0271(4) Uani 1 1 d D U . G 1
H7A_7 H 0.575210 0.261680 0.037084 0.041 Uiso 1 1 calc R U . G 1
H7B_7 H 0.562955 0.243217 0.103632 0.041 Uiso 1 1 calc R U . G 1
H7C_7 H 0.580312 0.173277 0.064113 0.041 Uiso 1 1 calc R U . G 1
C8_7 C 0.66396(10) 0.39119(11) 0.11739(9) 0.0298(4) Uani 1 1 d D U . G 1
H8A_7 H 0.653310 0.397793 0.068636 0.045 Uiso 1 1 calc R U . G 1
H8B_7 H 0.694777 0.433706 0.144481 0.045 Uiso 1 1 calc R U . G 1
H8C_7 H 0.620620 0.392717 0.122493 0.045 Uiso 1 1 calc R U . G 1
C9_7 C 0.82798(10) 0.36186(11) 0.21109(9) 0.0292(4) Uani 1 1 d D U . G 1
H9A_7 H 0.849249 0.369345 0.179495 0.044 Uiso 1 1 calc R U . G 1
H9B_7 H 0.863648 0.344637 0.256165 0.044 Uiso 1 1 calc R U . G 1
H9C_7 H 0.807677 0.411546 0.216373 0.044 Uiso 1 1 calc R U . G 1
C10_7 C 0.85380(9) 0.17991(12) 0.22104(9) 0.0289(4) Uani 1 1 d D U . G 1
H10A_7 H 0.848024 0.123960 0.227873 0.043 Uiso 1 1 calc R U . G 1
H10B_7 H 0.882001 0.204672 0.265767 0.043 Uiso 1 1 calc R U . G 1
H10C_7 H 0.877220 0.185816 0.191159 0.043 Uiso 1 1 calc R U . G 1


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
Al1 N2 2.1420(16) . ?
Al1 N3 2.1518(15) . ?
Al1 N1 2.1650(15) . ?
Al1 Al4 2.7553(12) . ?
Al1 Al3 2.7598(10) . ?
Al1 Al2 2.7800(10) . ?
Al2 C4_6 2.3148(18) . ?
Al2 C5_6 2.3262(17) . ?
Al2 C3_6 2.3569(17) . ?
Al2 C1_6 2.3747(17) . ?
Al2 C2_6 2.3904(17) . ?
Al2 Al4 2.7356(9) . ?
Al2 Al3 2.7895(8) . ?
Al3 C5_5 2.2795(17) . ?
Al3 C4_5 2.3006(18) . ?
Al3 C1_5 2.3747(17) . ?
Al3 C3_5 2.4208(18) . ?
Al3 C2_5 2.4680(18) . ?
Al3 Al4 2.7358(9) . ?
Al4 C4_7 2.3128(18) . ?
Al4 C3_7 2.3570(17) . ?
Al4 C5_7 2.3807(17) . ?
Al4 C2_7 2.4528(17) . ?
Al4 C1_7 2.4691(18) . ?
Al5 O1_4 1.7207(13) . ?
Al5 O1_1 1.7263(12) . ?
Al5 O1_2 1.7269(12) . ?
Al5 O1_3 1.7269(13) . ?
N1 C1 1.482(2) . ?
N1 C2 1.490(2) . ?
N1 C9 1.493(2) . ?
N2 C4 1.484(2) . ?
N2 C5 1.485(2) . ?
N2 C3 1.491(2) . ?
N3 C7 1.480(2) . ?
N3 C8 1.488(2) . ?
N3 C6 1.494(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.512(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.517(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.516(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O1_1 C1_1 1.3495(19) . ?
C1_1 C3_1 1.554(2) . ?
C1_1 C2_1 1.554(2) . ?
C1_1 C4_1 1.555(2) . ?
C2_1 F1_1 1.330(2) . ?
C2_1 F3_1 1.336(2) . ?
C2_1 F2_1 1.340(2) . ?
C3_1 F4_1 1.324(2) . ?
C3_1 F5_1 1.336(2) . ?
C3_1 F6_1 1.344(2) . ?
C4_1 F9_1 1.325(2) . ?
C4_1 F7_1 1.338(2) . ?
C4_1 F8_1 1.340(2) . ?
O1_2 C1_2 1.3517(19) . ?
C1_2 C3_2 1.550(2) . ?
C1_2 C2_2 1.555(2) . ?
C1_2 C4_2 1.559(2) . ?
C2_2 F3_2 1.329(2) . ?
C2_2 F1_2 1.332(2) . ?
C2_2 F2_2 1.343(2) . ?
C3_2 F4_2 1.330(2) . ?
C3_2 F5_2 1.337(2) . ?
C3_2 F6_2 1.340(2) . ?
C4_2 F9_2 1.324(2) . ?
C4_2 F7_2 1.331(2) . ?
C4_2 F8_2 1.3458(19) . ?
O1_3 C1_3 1.350(2) . ?
C1_3 C3_3 1.546(3) . ?
C1_3 C2_3 1.550(3) . ?
C1_3 C4_3 1.556(3) . ?
C2_3 F3_3 1.327(2) . ?
C2_3 F1_3 1.327(2) . ?
C2_3 F2_3 1.346(2) . ?
C3_3 F4_3 1.328(3) . ?
C3_3 F6_3 1.334(2) . ?
C3_3 F5_3 1.342(3) . ?
C4_3 F7_3 1.326(3) . ?
C4_3 F9_3 1.329(3) . ?
C4_3 F8_3 1.334(2) . ?
O1_4 C1_4 1.353(2) . ?
C1_4 C3_4 1.550(2) . ?
C1_4 C2_4 1.554(2) . ?
C1_4 C4_4 1.555(3) . ?
C2_4 F3_4 1.325(2) . ?
C2_4 F1_4 1.332(3) . ?
C2_4 F2_4 1.340(2) . ?
C3_4 F4_4 1.328(2) . ?
C3_4 F5_4 1.334(2) . ?
C3_4 F6_4 1.340(2) . ?
C4_4 F9_4 1.330(2) . ?
C4_4 F7_4 1.333(2) . ?
C4_4 F8_4 1.338(2) . ?
C1_5 C2_5 1.415(2) . ?
C1_5 C5_5 1.421(2) . ?
C1_5 C10_5 1.501(3) . ?
C2_5 C3_5 1.409(3) . ?
C2_5 C9_5 1.504(3) . ?
C3_5 C4_5 1.412(3) . ?
C3_5 C8_5 1.500(3) . ?
C4_5 C5_5 1.421(3) . ?
C4_5 C7_5 1.501(3) . ?
C5_5 C6_5 1.502(2) . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C1_6 C2_6 1.415(2) . ?
C1_6 C5_6 1.416(2) . ?
C1_6 C10_6 1.505(2) . ?
C2_6 C3_6 1.421(2) . ?
C2_6 C9_6 1.502(2) . ?
C3_6 C4_6 1.418(2) . ?
C3_6 C8_6 1.501(2) . ?
C4_6 C5_6 1.419(2) . ?
C4_6 C7_6 1.501(2) . ?
C5_6 C6_6 1.498(2) . ?
C6_6 H6A_6 0.9800 . ?
C6_6 H6B_6 0.9800 . ?
C6_6 H6C_6 0.9800 . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C1_7 C2_7 1.413(2) . ?
C1_7 C5_7 1.421(2) . ?
C1_7 C10_7 1.503(2) . ?
C2_7 C3_7 1.421(2) . ?
C2_7 C9_7 1.501(2) . ?
C3_7 C4_7 1.423(2) . ?
C3_7 C8_7 1.496(2) . ?
C4_7 C5_7 1.426(2) . ?
C4_7 C7_7 1.501(2) . ?
C5_7 C6_7 1.503(2) . ?
C6_7 H6A_7 0.9800 . ?
C6_7 H6B_7 0.9800 . ?
C6_7 H6C_7 0.9800 . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C10_7 H10A_7 0.9800 . ?
C10_7 H10B_7 0.9800 . ?
C10_7 H10C_7 0.9800 . ?

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
N2 Al1 N3 80.77(6) . . ?
N2 Al1 N1 80.26(6) . . ?
N3 Al1 N1 80.85(6) . . ?
N2 Al1 Al4 164.43(5) . . ?
N3 Al1 Al4 108.78(4) . . ?
N1 Al1 Al4 112.88(4) . . ?
N2 Al1 Al3 106.33(5) . . ?
N3 Al1 Al3 107.87(5) . . ?
N1 Al1 Al3 169.60(4) . . ?
Al4 Al1 Al3 59.48(2) . . ?
N2 Al1 Al2 109.37(5) . . ?
N3 Al1 Al2 165.88(4) . . ?
N1 Al1 Al2 110.03(5) . . ?
Al4 Al1 Al2 59.23(2) . . ?
Al3 Al1 Al2 60.47(3) . . ?
C4_6 Al2 C5_6 35.60(6) . . ?
C4_6 Al2 C3_6 35.33(6) . . ?
C5_6 Al2 C3_6 58.65(6) . . ?
C4_6 Al2 C1_6 58.68(6) . . ?
C5_6 Al2 C1_6 35.04(6) . . ?
C3_6 Al2 C1_6 58.16(6) . . ?
C4_6 Al2 C2_6 58.31(6) . . ?
C5_6 Al2 C2_6 57.99(6) . . ?
C3_6 Al2 C2_6 34.83(6) . . ?
C1_6 Al2 C2_6 34.56(6) . . ?
C4_6 Al2 Al4 133.89(5) . . ?
C5_6 Al2 Al4 115.24(5) . . ?
C3_6 Al2 Al4 168.55(5) . . ?
C1_6 Al2 Al4 123.48(5) . . ?
C2_6 Al2 Al4 152.76(5) . . ?
C4_6 Al2 Al1 163.45(5) . . ?
C5_6 Al2 Al1 156.53(5) . . ?
C3_6 Al2 Al1 129.87(5) . . ?
C1_6 Al2 Al1 125.29(5) . . ?
C2_6 Al2 Al1 114.44(5) . . ?
Al4 Al2 Al1 59.93(3) . . ?
C4_6 Al2 Al3 116.39(5) . . ?
C5_6 Al2 Al3 140.91(5) . . ?
C3_6 Al2 Al3 118.16(5) . . ?
C1_6 Al2 Al3 175.07(5) . . ?
C2_6 Al2 Al3 144.25(5) . . ?
Al4 Al2 Al3 59.352(19) . . ?
Al1 Al2 Al3 59.408(19) . . ?
C5_5 Al3 C4_5 36.14(6) . . ?
C5_5 Al3 C1_5 35.48(6) . . ?
C4_5 Al3 C1_5 58.75(6) . . ?
C5_5 Al3 C3_5 58.31(6) . . ?
C4_5 Al3 C3_5 34.68(6) . . ?
C1_5 Al3 C3_5 57.07(6) . . ?
C5_5 Al3 C2_5 57.51(6) . . ?
C4_5 Al3 C2_5 57.07(6) . . ?
C1_5 Al3 C2_5 33.91(6) . . ?
C3_5 Al3 C2_5 33.47(6) . . ?
C5_5 Al3 Al4 119.50(5) . . ?
C4_5 Al3 Al4 147.70(5) . . ?
C1_5 Al3 Al4 116.65(5) . . ?
C3_5 Al3 Al4 172.63(5) . . ?
C2_5 Al3 Al4 139.16(5) . . ?
C5_5 Al3 Al1 170.15(5) . . ?
C4_5 Al3 Al1 148.43(5) . . ?
C1_5 Al3 Al1 134.79(5) . . ?
C3_5 Al3 Al1 120.57(5) . . ?
C2_5 Al3 Al1 115.49(5) . . ?
Al4 Al3 Al1 60.18(3) . . ?
C5_5 Al3 Al2 129.10(5) . . ?
C4_5 Al3 Al2 114.39(5) . . ?
C1_5 Al3 Al2 162.66(5) . . ?
C3_5 Al3 Al2 127.87(5) . . ?
C2_5 Al3 Al2 158.81(5) . . ?
Al4 Al3 Al2 59.343(19) . . ?
Al1 Al3 Al2 60.13(2) . . ?
C4_7 Al4 C3_7 35.47(6) . . ?
C4_7 Al4 C5_7 35.33(6) . . ?
C3_7 Al4 C5_7 58.10(6) . . ?
C4_7 Al4 C2_7 57.66(6) . . ?
C3_7 Al4 C2_7 34.29(6) . . ?
C5_7 Al4 C2_7 56.71(6) . . ?
C4_7 Al4 C1_7 57.43(6) . . ?
C3_7 Al4 C1_7 56.72(6) . . ?
C5_7 Al4 C1_7 34.02(6) . . ?
C2_7 Al4 C1_7 33.36(6) . . ?
C4_7 Al4 Al2 119.00(5) . . ?
C3_7 Al4 Al2 148.59(5) . . ?
C5_7 Al4 Al2 114.11(5) . . ?
C2_7 Al4 Al2 169.29(5) . . ?
C1_7 Al4 Al2 135.94(5) . . ?
C4_7 Al4 Al3 126.90(5) . . ?
C3_7 Al4 Al3 114.27(5) . . ?
C5_7 Al4 Al3 159.74(5) . . ?
C2_7 Al4 Al3 129.30(5) . . ?
C1_7 Al4 Al3 160.90(5) . . ?
Al2 Al4 Al3 61.31(2) . . ?
C4_7 Al4 Al1 172.38(5) . . ?
C3_7 Al4 Al1 147.59(5) . . ?
C5_7 Al4 Al1 137.07(5) . . ?
C2_7 Al4 Al1 120.91(5) . . ?
C1_7 Al4 Al1 116.76(5) . . ?
Al2 Al4 Al1 60.83(2) . . ?
Al3 Al4 Al1 60.34(3) . . ?
O1_4 Al5 O1_1 107.45(6) . . ?
O1_4 Al5 O1_2 108.61(6) . . ?
O1_1 Al5 O1_2 112.81(6) . . ?
O1_4 Al5 O1_3 115.17(6) . . ?
O1_1 Al5 O1_3 106.47(6) . . ?
O1_2 Al5 O1_3 106.48(6) . . ?
C1 N1 C2 108.61(13) . . ?
C1 N1 C9 110.35(14) . . ?
C2 N1 C9 111.40(14) . . ?
C1 N1 Al1 111.09(11) . . ?
C2 N1 Al1 104.53(10) . . ?
C9 N1 Al1 110.73(11) . . ?
C4 N2 C5 108.86(13) . . ?
C4 N2 C3 109.57(13) . . ?
C5 N2 C3 112.07(14) . . ?
C4 N2 Al1 110.18(10) . . ?
C5 N2 Al1 103.84(10) . . ?
C3 N2 Al1 112.16(10) . . ?
C7 N3 C8 109.10(13) . . ?
C7 N3 C6 109.56(13) . . ?
C8 N3 C6 112.15(14) . . ?
C7 N3 Al1 111.11(10) . . ?
C8 N3 Al1 103.97(10) . . ?
C6 N3 Al1 110.84(10) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.31(14) . . ?
N1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C2 109.76(14) . . ?
N2 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
N2 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 109.96(14) . . ?
N2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N3 C6 C5 109.64(13) . . ?
N3 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N3 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 110.70(14) . . ?
N3 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 C8 110.09(14) . . ?
N1 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C1_1 O1_1 Al5 149.27(11) . . ?
O1_1 C1_1 C3_1 107.81(13) . . ?
O1_1 C1_1 C2_1 112.24(13) . . ?
C3_1 C1_1 C2_1 109.10(13) . . ?
O1_1 C1_1 C4_1 109.33(13) . . ?
C3_1 C1_1 C4_1 109.46(13) . . ?
C2_1 C1_1 C4_1 108.85(13) . . ?
F1_1 C2_1 F3_1 107.30(14) . . ?
F1_1 C2_1 F2_1 107.74(14) . . ?
F3_1 C2_1 F2_1 107.43(14) . . ?
F1_1 C2_1 C1_1 111.23(14) . . ?
F3_1 C2_1 C1_1 110.71(13) . . ?
F2_1 C2_1 C1_1 112.20(14) . . ?
F4_1 C3_1 F5_1 107.19(14) . . ?
F4_1 C3_1 F6_1 107.57(14) . . ?
F5_1 C3_1 F6_1 106.97(14) . . ?
F4_1 C3_1 C1_1 111.02(14) . . ?
F5_1 C3_1 C1_1 110.96(13) . . ?
F6_1 C3_1 C1_1 112.86(14) . . ?
F9_1 C4_1 F7_1 107.44(14) . . ?
F9_1 C4_1 F8_1 108.06(14) . . ?
F7_1 C4_1 F8_1 106.94(14) . . ?
F9_1 C4_1 C1_1 110.66(14) . . ?
F7_1 C4_1 C1_1 110.72(14) . . ?
F8_1 C4_1 C1_1 112.79(14) . . ?
C1_2 O1_2 Al5 145.15(11) . . ?
O1_2 C1_2 C3_2 110.92(13) . . ?
O1_2 C1_2 C2_2 107.83(13) . . ?
C3_2 C1_2 C2_2 109.54(14) . . ?
O1_2 C1_2 C4_2 110.51(13) . . ?
C3_2 C1_2 C4_2 109.05(13) . . ?
C2_2 C1_2 C4_2 108.95(14) . . ?
F3_2 C2_2 F1_2 107.79(15) . . ?
F3_2 C2_2 F2_2 107.32(15) . . ?
F1_2 C2_2 F2_2 107.75(15) . . ?
F3_2 C2_2 C1_2 110.79(15) . . ?
F1_2 C2_2 C1_2 110.64(15) . . ?
F2_2 C2_2 C1_2 112.35(15) . . ?
F4_2 C3_2 F5_2 107.37(14) . . ?
F4_2 C3_2 F6_2 107.67(14) . . ?
F5_2 C3_2 F6_2 107.43(14) . . ?
F4_2 C3_2 C1_2 110.67(14) . . ?
F5_2 C3_2 C1_2 110.59(14) . . ?
F6_2 C3_2 C1_2 112.88(14) . . ?
F9_2 C4_2 F7_2 107.53(14) . . ?
F9_2 C4_2 F8_2 107.89(14) . . ?
F7_2 C4_2 F8_2 107.12(14) . . ?
F9_2 C4_2 C1_2 110.95(14) . . ?
F7_2 C4_2 C1_2 111.06(14) . . ?
F8_2 C4_2 C1_2 112.09(14) . . ?
C1_3 O1_3 Al5 147.60(12) . . ?
O1_3 C1_3 C3_3 107.39(16) . . ?
O1_3 C1_3 C2_3 111.18(15) . . ?
C3_3 C1_3 C2_3 109.10(16) . . ?
O1_3 C1_3 C4_3 110.82(15) . . ?
C3_3 C1_3 C4_3 109.33(17) . . ?
C2_3 C1_3 C4_3 108.98(16) . . ?
F3_3 C2_3 F1_3 107.46(17) . . ?
F3_3 C2_3 F2_3 107.29(16) . . ?
F1_3 C2_3 F2_3 106.95(17) . . ?
F3_3 C2_3 C1_3 111.09(17) . . ?
F1_3 C2_3 C1_3 111.47(16) . . ?
F2_3 C2_3 C1_3 112.32(16) . . ?
F4_3 C3_3 F6_3 107.76(19) . . ?
F4_3 C3_3 F5_3 107.5(2) . . ?
F6_3 C3_3 F5_3 106.53(18) . . ?
F4_3 C3_3 C1_3 111.28(17) . . ?
F6_3 C3_3 C1_3 112.90(19) . . ?
F5_3 C3_3 C1_3 110.55(18) . . ?
F7_3 C4_3 F9_3 107.55(17) . . ?
F7_3 C4_3 F8_3 107.69(17) . . ?
F9_3 C4_3 F8_3 107.88(19) . . ?
F7_3 C4_3 C1_3 111.03(19) . . ?
F9_3 C4_3 C1_3 110.15(16) . . ?
F8_3 C4_3 C1_3 112.35(16) . . ?
C1_4 O1_4 Al5 148.63(11) . . ?
O1_4 C1_4 C3_4 109.99(14) . . ?
O1_4 C1_4 C2_4 108.00(14) . . ?
C3_4 C1_4 C2_4 109.40(15) . . ?
O1_4 C1_4 C4_4 111.51(14) . . ?
C3_4 C1_4 C4_4 108.68(14) . . ?
C2_4 C1_4 C4_4 109.23(15) . . ?
F3_4 C2_4 F1_4 107.57(17) . . ?
F3_4 C2_4 F2_4 107.97(17) . . ?
F1_4 C2_4 F2_4 107.48(16) . . ?
F3_4 C2_4 C1_4 110.87(16) . . ?
F1_4 C2_4 C1_4 110.48(17) . . ?
F2_4 C2_4 C1_4 112.28(15) . . ?
F4_4 C3_4 F5_4 107.47(16) . . ?
F4_4 C3_4 F6_4 107.75(16) . . ?
F5_4 C3_4 F6_4 107.24(15) . . ?
F4_4 C3_4 C1_4 110.70(15) . . ?
F5_4 C3_4 C1_4 111.21(15) . . ?
F6_4 C3_4 C1_4 112.27(15) . . ?
F9_4 C4_4 F7_4 106.97(16) . . ?
F9_4 C4_4 F8_4 107.78(16) . . ?
F7_4 C4_4 F8_4 107.30(16) . . ?
F9_4 C4_4 C1_4 110.40(15) . . ?
F7_4 C4_4 C1_4 111.18(15) . . ?
F8_4 C4_4 C1_4 112.95(16) . . ?
C2_5 C1_5 C5_5 107.70(16) . . ?
C2_5 C1_5 C10_5 125.09(17) . . ?
C5_5 C1_5 C10_5 126.99(17) . . ?
C2_5 C1_5 Al3 76.66(10) . . ?
C5_5 C1_5 Al3 68.60(9) . . ?
C10_5 C1_5 Al3 124.61(12) . . ?
C3_5 C2_5 C1_5 108.47(16) . . ?
C3_5 C2_5 C9_5 126.23(18) . . ?
C1_5 C2_5 C9_5 124.72(19) . . ?
C3_5 C2_5 Al3 71.42(10) . . ?
C1_5 C2_5 Al3 69.43(9) . . ?
C9_5 C2_5 Al3 131.79(13) . . ?
C2_5 C3_5 C4_5 108.05(16) . . ?
C2_5 C3_5 C8_5 125.8(2) . . ?
C4_5 C3_5 C8_5 125.8(2) . . ?
C2_5 C3_5 Al3 75.10(10) . . ?
C4_5 C3_5 Al3 68.00(10) . . ?
C8_5 C3_5 Al3 127.83(13) . . ?
C3_5 C4_5 C5_5 108.11(16) . . ?
C3_5 C4_5 C7_5 124.77(18) . . ?
C5_5 C4_5 C7_5 126.74(18) . . ?
C3_5 C4_5 Al3 77.32(10) . . ?
C5_5 C4_5 Al3 71.12(10) . . ?
C7_5 C4_5 Al3 123.16(13) . . ?
C4_5 C5_5 C1_5 107.67(15) . . ?
C4_5 C5_5 C6_5 125.00(17) . . ?
C1_5 C5_5 C6_5 127.27(17) . . ?
C4_5 C5_5 Al3 72.74(10) . . ?
C1_5 C5_5 Al3 75.92(10) . . ?
C6_5 C5_5 Al3 119.34(12) . . ?
C5_5 C6_5 H6A_5 109.5 . . ?
C5_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
C5_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C4_5 C7_5 H7A_5 109.5 . . ?
C4_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C4_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C3_5 C8_5 H8A_5 109.5 . . ?
C3_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C3_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C2_5 C9_5 H9A_5 109.5 . . ?
C2_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C2_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C1_5 C10_5 H10A_5 109.5 . . ?
C1_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C1_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C2_6 C1_6 C5_6 107.73(15) . . ?
C2_6 C1_6 C10_6 125.82(17) . . ?
C5_6 C1_6 C10_6 126.27(17) . . ?
C2_6 C1_6 Al2 73.33(9) . . ?
C5_6 C1_6 Al2 70.61(9) . . ?
C10_6 C1_6 Al2 125.45(12) . . ?
C1_6 C2_6 C3_6 108.33(15) . . ?
C1_6 C2_6 C9_6 125.32(17) . . ?
C3_6 C2_6 C9_6 125.65(17) . . ?
C1_6 C2_6 Al2 72.12(10) . . ?
C3_6 C2_6 Al2 71.30(9) . . ?
C9_6 C2_6 Al2 129.85(12) . . ?
C4_6 C3_6 C2_6 107.72(15) . . ?
C4_6 C3_6 C8_6 126.57(16) . . ?
C2_6 C3_6 C8_6 125.53(16) . . ?
C4_6 C3_6 Al2 70.71(9) . . ?
C2_6 C3_6 Al2 73.87(10) . . ?
C8_6 C3_6 Al2 124.72(12) . . ?
C3_6 C4_6 C5_6 107.89(15) . . ?
C3_6 C4_6 C7_6 128.06(16) . . ?
C5_6 C4_6 C7_6 123.92(16) . . ?
C3_6 C4_6 Al2 73.95(9) . . ?
C5_6 C4_6 Al2 72.64(10) . . ?
C7_6 C4_6 Al2 122.41(12) . . ?
C1_6 C5_6 C4_6 108.33(15) . . ?
C1_6 C5_6 C6_6 127.65(17) . . ?
C4_6 C5_6 C6_6 123.76(17) . . ?
C1_6 C5_6 Al2 74.35(10) . . ?
C4_6 C5_6 Al2 71.76(10) . . ?
C6_6 C5_6 Al2 124.25(12) . . ?
C5_6 C6_6 H6A_6 109.5 . . ?
C5_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
C5_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_6 109.5 . . ?
C4_6 C7_6 H7A_6 109.5 . . ?
C4_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C4_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C3_6 C8_6 H8A_6 109.5 . . ?
C3_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C3_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C2_6 C9_6 H9A_6 109.5 . . ?
C2_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C2_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C1_6 C10_6 H10A_6 109.5 . . ?
C1_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C1_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C2_7 C1_7 C5_7 108.24(14) . . ?
C2_7 C1_7 C10_7 125.14(16) . . ?
C5_7 C1_7 C10_7 126.43(16) . . ?
C2_7 C1_7 Al4 72.69(9) . . ?
C5_7 C1_7 Al4 69.58(9) . . ?
C10_7 C1_7 Al4 127.31(11) . . ?
C1_7 C2_7 C3_7 108.15(14) . . ?
C1_7 C2_7 C9_7 124.90(16) . . ?
C3_7 C2_7 C9_7 126.89(16) . . ?
C1_7 C2_7 Al4 73.95(9) . . ?
C3_7 C2_7 Al4 69.16(9) . . ?
C9_7 C2_7 Al4 124.90(11) . . ?
C2_7 C3_7 C4_7 108.03(14) . . ?
C2_7 C3_7 C8_7 126.96(16) . . ?
C4_7 C3_7 C8_7 124.64(15) . . ?
C2_7 C3_7 Al4 76.55(9) . . ?
C4_7 C3_7 Al4 70.57(9) . . ?
C8_7 C3_7 Al4 124.08(11) . . ?
C3_7 C4_7 C5_7 107.71(14) . . ?
C3_7 C4_7 C7_7 124.34(15) . . ?
C5_7 C4_7 C7_7 127.87(15) . . ?
C3_7 C4_7 Al4 73.96(9) . . ?
C5_7 C4_7 Al4 74.94(9) . . ?
C7_7 C4_7 Al4 119.63(11) . . ?
C1_7 C5_7 C4_7 107.87(14) . . ?
C1_7 C5_7 C6_7 125.15(15) . . ?
C4_7 C5_7 C6_7 126.87(15) . . ?
C1_7 C5_7 Al4 76.40(9) . . ?
C4_7 C5_7 Al4 69.73(9) . . ?
C6_7 C5_7 Al4 122.66(11) . . ?
C5_7 C6_7 H6A_7 109.5 . . ?
C5_7 C6_7 H6B_7 109.5 . . ?
H6A_7 C6_7 H6B_7 109.5 . . ?
C5_7 C6_7 H6C_7 109.5 . . ?
H6A_7 C6_7 H6C_7 109.5 . . ?
H6B_7 C6_7 H6C_7 109.5 . . ?
C4_7 C7_7 H7A_7 109.5 . . ?
C4_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
C4_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C3_7 C8_7 H8A_7 109.5 . . ?
C3_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C3_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C2_7 C9_7 H9A_7 109.5 . . ?
C2_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C2_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C1_7 C10_7 H10A_7 109.5 . . ?
C1_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
C1_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?

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

data_P-1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2193060'
loop_
_audit_author_name
_audit_author_address
'Philipp Dabringhaus'
;University of Freiburg
Germany
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V97 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C52.45 H49.31 Al4 F38.14 Ga O4'
_chemical_formula_moiety         
'2(C15.98 Al F35.96 O4), 2(C16 Al F36 O4), 2(C15.92 H23.12 Al1.50 F0.31 Ga0.50),3(C30 H45 Al3 Ga), 4(C6 H4 F2)'
_chemical_formula_weight         1645.91
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.445(6)
_cell_length_b                   16.685(6)
_cell_length_c                   28.346(9)
_cell_angle_alpha                80.473(15)
_cell_angle_beta                 83.826(10)
_cell_angle_gamma                60.715(9)
_cell_volume                     6687(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9769
_cell_measurement_theta_min      2.2075
_cell_measurement_theta_max      23.7915
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method 
'layering of a solution of the compound in 1,3-difluorobenzene with nheptane at-31°C'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             3289
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            335017
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_theta_min         1.411
_diffrn_reflns_theta_max         28.005
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             32094
_reflns_number_gt                22097
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15 Patch 4/2021-03-15 && APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0944P)²+4.4217P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         32094
_refine_ls_number_parameters     3886
_refine_ls_number_restraints     71606
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      0.855
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_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
Ga3 Ga -0.01613(11) -0.04138(8) 0.47234(4) 0.0669(3) Uani 0.5 1 d . . P A -1
Al6 Al -0.1747(3) -0.0216(2) 0.46346(12) 0.0741(9) Uani 0.5 1 d . . P A -1
Al7 Al 0.0038(3) -0.2021(5) 0.4919(3) 0.0433(10) Uani 0.5 1 d . . P A -1
Al8 Al -0.0128(3) -0.0886(6) 0.3923(3) 0.0405(10) Uani 0.5 1 d . . P A -1
Ga1 Ga 1.05888(2) 0.00975(2) 0.02964(2) 0.03906(9) Uani 1 1 d . . . . .
Al1 Al 1.22835(6) -0.05724(7) 0.04719(3) 0.0445(2) Uani 1 1 d . . . . .
Al2 Al 1.07504(7) 0.14534(6) 0.04665(3) 0.0445(2) Uani 1 1 d . . . . .
Al3 Al 1.06150(5) -0.00574(5) 0.11933(3) 0.03377(16) Uani 1 1 d . . . . .
Ga2 Ga 0.06433(5) 0.02593(6) 0.52602(3) 0.03501(18) Uani 0.5 1 d . . P A -1
Al9 Al 0.21567(14) 0.02402(18) 0.53681(9) 0.0374(5) Uani 0.5 1 d . . P A -1
Al10 Al 0.0253(3) 0.1927(5) 0.5065(3) 0.0327(8) Uani 0.5 1 d . . P A -1
Al11 Al 0.0401(3) 0.0811(6) 0.6066(3) 0.0353(9) Uani 0.5 1 d . . P A -1
Al4 Al 0.69978(5) 0.63807(5) 0.27898(3) 0.03163(16) Uani 1 1 d . . . . .
Al5 Al 0.35083(5) 0.32024(5) 0.24868(3) 0.03106(16) Uani 1 1 d . . . . .
O1_1 O 0.3468(5) 0.2209(4) 0.2377(3) 0.0345(12) Uani 0.542(4) 1 d D U P B 1
C1_1 C 0.3120(5) 0.1623(5) 0.2540(3) 0.0386(15) Uani 0.542(4) 1 d D U P B 1
C2_1 C 0.3473(5) 0.0891(4) 0.2183(2) 0.0527(15) Uani 0.542(4) 1 d D U P B 1
F1_1 F 0.4367(5) 0.0300(5) 0.2251(5) 0.073(2) Uani 0.542(4) 1 d D U P B 1
F2_1 F 0.3012(5) 0.0410(4) 0.2237(3) 0.0633(16) Uani 0.542(4) 1 d D U P B 1
F3_1 F 0.3368(4) 0.1316(3) 0.17304(15) 0.0657(12) Uani 0.542(4) 1 d D U P B 1
C3_1 C 0.2049(5) 0.2120(5) 0.2569(3) 0.0457(15) Uani 0.542(4) 1 d D U P B 1
F4_1 F 0.1730(8) 0.2920(7) 0.2755(5) 0.061(2) Uani 0.542(4) 1 d D U P B 1
F5_1 F 0.1696(3) 0.2345(3) 0.21307(16) 0.0625(11) Uani 0.542(4) 1 d D U P B 1
F6_1 F 0.1690(5) 0.1624(5) 0.2815(3) 0.0633(18) Uani 0.542(4) 1 d D U P B 1
C4_1 C 0.3510(5) 0.1096(5) 0.3040(2) 0.0565(15) Uani 0.542(4) 1 d D U P B 1
F7_1 F 0.3030(4) 0.1630(3) 0.33808(12) 0.0682(12) Uani 0.542(4) 1 d D U P B 1
F8_1 F 0.3442(7) 0.0315(5) 0.3141(3) 0.079(2) Uani 0.542(4) 1 d D U P B 1
F9_1 F 0.4397(4) 0.0873(4) 0.3060(2) 0.0773(15) Uani 0.542(4) 1 d D U P B 1
O1_2 O 0.3514(3) 0.3218(3) 0.30715(13) 0.0398(8) Uani 0.669(4) 1 d D U P B 1
C1_2 C 0.3328(5) 0.3738(5) 0.3425(2) 0.0490(14) Uani 0.669(4) 1 d D U P B 1
C2_2 C 0.3702(6) 0.3058(5) 0.3893(2) 0.0676(17) Uani 0.669(4) 1 d D U P B 1
F1_2 F 0.3126(3) 0.2712(3) 0.40529(14) 0.0787(11) Uani 0.669(4) 1 d D U P B 1
F2_2 F 0.3754(4) 0.3473(4) 0.42451(14) 0.1128(17) Uani 0.669(4) 1 d D U P B 1
F3_2 F 0.4526(5) 0.2350(6) 0.3819(3) 0.0785(19) Uani 0.669(4) 1 d D U P B 1
C3_2 C 0.3845(5) 0.4321(4) 0.3323(2) 0.0685(14) Uani 0.669(4) 1 d D U P B 1
F4_2 F 0.3746(3) 0.4713(2) 0.28734(12) 0.0778(11) Uani 0.669(4) 1 d D U P B 1
F5_2 F 0.4754(3) 0.3797(3) 0.33966(18) 0.0883(13) Uani 0.669(4) 1 d D U P B 1
F6_2 F 0.3507(4) 0.5003(4) 0.3597(2) 0.1055(17) Uani 0.669(4) 1 d D U P B 1
C4_2 C 0.2262(6) 0.4388(6) 0.3480(3) 0.071(2) Uani 0.669(4) 1 d D U P B 1
F7_2 F 0.1970(5) 0.5135(4) 0.3151(2) 0.0877(17) Uani 0.669(4) 1 d D U P B 1
F8_2 F 0.2025(4) 0.4681(4) 0.39080(18) 0.1051(17) Uani 0.669(4) 1 d D U P B 1
F9_2 F 0.1780(7) 0.3959(9) 0.3431(3) 0.082(2) Uani 0.669(4) 1 d D U P B 1
O1_3 O 0.4466(5) 0.3173(6) 0.2147(4) 0.0348(14) Uani 0.633(3) 1 d D U P B 1
C1_3 C 0.5377(5) 0.2676(4) 0.2020(2) 0.0440(14) Uani 0.633(3) 1 d D U P B 1
C2_3 C 0.5634(5) 0.3330(5) 0.1655(3) 0.0632(17) Uani 0.633(3) 1 d D U P B 1
F1_3 F 0.5262(3) 0.3480(3) 0.12337(14) 0.0799(12) Uani 0.633(3) 1 d D U P B 1
F2_3 F 0.6561(2) 0.2960(3) 0.15871(19) 0.0898(15) Uani 0.633(3) 1 d D U P B 1
F3_3 F 0.5315(3) 0.4143(3) 0.1812(2) 0.0836(14) Uani 0.633(3) 1 d D U P B 1
C3_3 C 0.6009(4) 0.2291(5) 0.2450(2) 0.0721(16) Uani 0.633(3) 1 d D U P B 1
F4_3 F 0.5650(2) 0.1936(3) 0.28153(13) 0.0817(14) Uani 0.633(3) 1 d D U P B 1
F5_3 F 0.6087(4) 0.2982(5) 0.2601(2) 0.1080(19) Uani 0.633(3) 1 d D U P B 1
F6_3 F 0.6865(3) 0.1624(4) 0.23519(19) 0.1022(19) Uani 0.633(3) 1 d D U P B 1
C4_3 C 0.5511(4) 0.1870(4) 0.1756(2) 0.0634(14) Uani 0.633(3) 1 d D U P B 1
F7_3 F 0.5535(4) 0.1165(3) 0.2087(2) 0.0884(18) Uani 0.633(3) 1 d D U P B 1
F8_3 F 0.6304(2) 0.1532(3) 0.14972(15) 0.0845(12) Uani 0.633(3) 1 d D U P B 1
F9_3 F 0.4829(3) 0.2122(3) 0.14713(14) 0.0785(11) Uani 0.633(3) 1 d D U P B 1
O1_4 O 0.2515(9) 0.4210(7) 0.2240(4) 0.0362(16) Uani 0.617(3) 1 d D U P B 1
C1_4 C 0.2101(4) 0.4781(4) 0.1843(2) 0.0410(13) Uani 0.617(3) 1 d D U P B 1
C2_4 C 0.2104(5) 0.4226(4) 0.1453(2) 0.0630(14) Uani 0.617(3) 1 d D U P B 1
F1_4 F 0.1485(3) 0.3926(3) 0.15600(16) 0.0895(13) Uani 0.617(3) 1 d D U P B 1
F2_4 F 0.1906(3) 0.4743(3) 0.10253(13) 0.0846(13) Uani 0.617(3) 1 d D U P B 1
F3_4 F 0.2932(4) 0.3480(3) 0.14195(19) 0.0799(16) Uani 0.617(3) 1 d D U P B 1
C3_4 C 0.2580(3) 0.5370(3) 0.1634(2) 0.0572(13) Uani 0.617(3) 1 d D U P B 1
F4_4 F 0.2810(4) 0.5661(4) 0.1976(2) 0.0852(16) Uani 0.617(3) 1 d D U P B 1
F5_4 F 0.3356(5) 0.4876(5) 0.1382(4) 0.087(2) Uani 0.617(3) 1 d D U P B 1
F6_4 F 0.2040(3) 0.6116(2) 0.13359(15) 0.0745(12) Uani 0.617(3) 1 d D U P B 1
C4_4 C 0.1076(5) 0.5439(5) 0.1993(3) 0.0541(18) Uani 0.617(3) 1 d D U P B 1
F7_4 F 0.1029(2) 0.6069(2) 0.22385(13) 0.0706(10) Uani 0.617(3) 1 d D U P B 1
F8_4 F 0.0535(3) 0.5878(4) 0.16128(17) 0.0789(14) Uani 0.617(3) 1 d D U P B 1
F9_4 F 0.0724(3) 0.4952(3) 0.22681(18) 0.0691(13) Uani 0.617(3) 1 d D U P B 1
O1_5 O 0.7714(2) 0.54118(16) 0.25108(9) 0.0431(6) Uani 0.920(2) 1 d D U P C 1
C1_5 C 0.7931(2) 0.4542(2) 0.24430(12) 0.0484(7) Uani 0.920(2) 1 d D U P C 1
C2_5 C 0.9005(3) 0.3959(3) 0.24285(16) 0.0640(9) Uani 0.920(2) 1 d D U P C 1
F1_5 F 0.93263(19) 0.3736(2) 0.28767(12) 0.0885(10) Uani 0.920(2) 1 d D U P C 1
F2_5 F 0.9308(2) 0.31398(19) 0.22639(12) 0.0765(9) Uani 0.920(2) 1 d D U P C 1
F3_5 F 0.93989(17) 0.43937(19) 0.21633(12) 0.0849(8) Uani 0.920(2) 1 d D U P C
1
C3_5 C 0.7544(3) 0.4590(2) 0.19578(14) 0.0584(8) Uani 0.920(2) 1 d D U P C 1
F4_5 F 0.66545(16) 0.52364(15) 0.19240(9) 0.0685(6) Uani 0.920(2) 1 d D U P C 1
F5_5 F 0.8015(2) 0.47968(19) 0.15940(9) 0.0788(7) Uani 0.920(2) 1 d D U P C 1
F6_5 F 0.7605(2) 0.37838(15) 0.18954(10) 0.0818(8) Uani 0.920(2) 1 d D U P C 1
C4_5 C 0.7522(3) 0.4085(2) 0.28505(16) 0.0584(8) Uani 0.920(2) 1 d D U P C 1
F7_5 F 0.66214(18) 0.43945(16) 0.27923(10) 0.0717(7) Uani 0.920(2) 1 d D U P C
1
F8_5 F 0.7947(2) 0.31670(14) 0.28719(11) 0.0813(8) Uani 0.920(2) 1 d D U P C 1
F9_5 F 0.7583(2) 0.43030(16) 0.32738(8) 0.0727(7) Uani 0.920(2) 1 d D U P C 1
O1_6 O 0.7095(6) 0.7331(5) 0.2485(2) 0.0326(12) Uani 0.722(4) 1 d D U P C 1
C1_6 C 0.7182(3) 0.7780(3) 0.20559(19) 0.0344(10) Uani 0.722(4) 1 d D U P C 1
C2_6 C 0.6445(3) 0.7940(3) 0.17046(16) 0.0452(9) Uani 0.722(4) 1 d D U P C 1
F1_6 F 0.56098(17) 0.8600(2) 0.18220(10) 0.0576(8) Uani 0.722(4) 1 d D U P C 1
F2_6 F 0.6628(7) 0.8175(5) 0.1248(2) 0.0566(15) Uani 0.722(4) 1 d D U P C 1
F3_6 F 0.6394(4) 0.7153(4) 0.1718(3) 0.0600(13) Uani 0.722(4) 1 d D U P C 1
C3_6 C 0.8173(3) 0.7235(4) 0.18336(18) 0.0528(12) Uani 0.722(4) 1 d D U P C 1
F4_6 F 0.8814(3) 0.6876(3) 0.21640(16) 0.0748(12) Uani 0.722(4) 1 d D U P C 1
F5_6 F 0.8237(2) 0.6549(2) 0.16210(11) 0.0716(10) Uani 0.722(4) 1 d D U P C 1
F6_6 F 0.8390(5) 0.7794(5) 0.15017(19) 0.0661(17) Uani 0.722(4) 1 d D U P C 1
C4_6 C 0.7033(3) 0.8741(3) 0.21441(18) 0.0494(11) Uani 0.722(4) 1 d D U P C 1
F7_6 F 0.7789(2) 0.8659(2) 0.23199(10) 0.0678(9) Uani 0.722(4) 1 d D U P C 1
F8_6 F 0.6848(5) 0.9337(5) 0.1734(2) 0.0646(14) Uani 0.722(4) 1 d D U P C 1
F9_6 F 0.6318(3) 0.9123(3) 0.24479(13) 0.0599(9) Uani 0.722(4) 1 d D U P C 1
O1_7 O 0.7304(7) 0.6216(7) 0.3376(4) 0.0345(13) Uani 0.645(16) 1 d D U P C 1
C1_7 C 0.7904(5) 0.6244(5) 0.3653(3) 0.0417(13) Uani 0.645(16) 1 d D U P C 1
C2_7 C 0.8931(5) 0.5612(6) 0.3499(3) 0.0467(15) Uani 0.645(16) 1 d D U P C 1
F1_7 F 0.9173(8) 0.4723(6) 0.3636(4) 0.0594(18) Uani 0.645(16) 1 d D U P C 1
F2_7 F 0.9541(6) 0.5778(7) 0.3684(3) 0.0655(17) Uani 0.645(16) 1 d D U P C 1
F3_7 F 0.9032(6) 0.5732(8) 0.3025(3) 0.0589(18) Uani 0.645(16) 1 d D U P C 1
C3_7 C 0.7702(6) 0.7266(5) 0.3629(3) 0.0561(16) Uani 0.645(16) 1 d D U P C 1
F4_7 F 0.6794(6) 0.7858(5) 0.3629(4) 0.0708(19) Uani 0.645(16) 1 d D U P C 1
F5_7 F 0.8105(7) 0.7510(6) 0.3239(3) 0.0677(18) Uani 0.645(16) 1 d D U P C 1
F6_7 F 0.8041(7) 0.7393(8) 0.4004(4) 0.071(2) Uani 0.645(16) 1 d D U P C 1
C4_7 C 0.7736(5) 0.5888(5) 0.4176(3) 0.0494(15) Uani 0.645(16) 1 d D U P C 1
F7_7 F 0.6963(5) 0.6527(6) 0.4367(3) 0.0700(17) Uani 0.645(16) 1 d D U P C 1
F8_7 F 0.8444(6) 0.5641(6) 0.4460(3) 0.0557(15) Uani 0.645(16) 1 d D U P C 1
F9_7 F 0.7619(5) 0.5148(5) 0.4189(2) 0.0553(14) Uani 0.645(16) 1 d D U P C 1
O1_8 O 0.5895(3) 0.6536(4) 0.27741(17) 0.0452(8) Uani 0.784(4) 1 d D U P C 1
C1_8 C 0.5010(3) 0.6886(3) 0.29494(17) 0.0514(8) Uani 0.784(4) 1 d D U P C 1
C2_8 C 0.4492(3) 0.6581(3) 0.26512(19) 0.0588(9) Uani 0.784(4) 1 d D U P C 1
F1_8 F 0.4747(2) 0.5684(2) 0.27799(15) 0.0759(10) Uani 0.784(4) 1 d D U P C 1
F2_8 F 0.35628(19) 0.7063(3) 0.27212(14) 0.0843(11) Uani 0.784(4) 1 d D U P C 1
F3_8 F 0.4681(2) 0.6700(3) 0.21925(11) 0.0719(8) Uani 0.784(4) 1 d D U P C 1
C3_8 C 0.4522(3) 0.7943(3) 0.29020(19) 0.0629(10) Uani 0.784(4) 1 d D U P C 1
F4_8 F 0.5104(3) 0.8224(2) 0.30280(17) 0.0775(10) Uani 0.784(4) 1 d D U P C 1
F5_8 F 0.4280(2) 0.83282(19) 0.24501(13) 0.0742(9) Uani 0.784(4) 1 d D U P C 1
F6_8 F 0.3747(2) 0.83101(19) 0.31768(15) 0.0808(11) Uani 0.784(4) 1 d D U P C 1
C4_8 C 0.4997(3) 0.6475(3) 0.34724(18) 0.0636(11) Uani 0.784(4) 1 d D U P C 1
F7_8 F 0.5221(3) 0.6941(3) 0.37622(13) 0.0798(11) Uani 0.784(4) 1 d D U P C 1
F8_8 F 0.4180(2) 0.6550(3) 0.36374(17) 0.0770(12) Uani 0.784(4) 1 d D U P C 1
F9_8 F 0.5635(2) 0.5595(2) 0.35542(15) 0.0708(10) Uani 0.784(4) 1 d D U P C 1
O1_10 O 0.2636(16) 0.4075(12) 0.2209(7) 0.043(4) Uani 0.383(3) 1 d D U P B 2
C1_10 C 0.2268(6) 0.4866(7) 0.1899(4) 0.042(2) Uani 0.383(3) 1 d D U P B 2
C2_10 C 0.2649(6) 0.4655(6) 0.1387(3) 0.064(2) Uani 0.383(3) 1 d D U P B 2
F1_10 F 0.3515(7) 0.4534(8) 0.1340(5) 0.083(3) Uani 0.383(3) 1 d D U P B 2
F2_10 F 0.2153(5) 0.5357(5) 0.1054(2) 0.088(2) Uani 0.383(3) 1 d D U P B 2
F3_10 F 0.2698(8) 0.3883(6) 0.1296(4) 0.089(2) Uani 0.383(3) 1 d D U P B 2
C3_10 C 0.1204(7) 0.5291(8) 0.1921(4) 0.053(3) Uani 0.383(3) 1 d D U P B 2
F4_10 F 0.0859(4) 0.5289(5) 0.2368(3) 0.0666(19) Uani 0.383(3) 1 d D U P B 2
F5_10 F 0.0930(4) 0.4828(4) 0.1697(3) 0.0784(18) Uani 0.383(3) 1 d D U P B 2
F6_10 F 0.0772(4) 0.6161(4) 0.1707(3) 0.0667(19) Uani 0.383(3) 1 d D U P B 2
C4_10 C 0.2539(6) 0.5562(6) 0.2041(4) 0.056(2) Uani 0.383(3) 1 d D U P B 2
F7_10 F 0.2008(4) 0.5971(4) 0.2415(2) 0.0815(18) Uani 0.383(3) 1 d D U P B 2
F8_10 F 0.2429(4) 0.6235(4) 0.1692(3) 0.0772(19) Uani 0.383(3) 1 d D U P B 2
F9_10 F 0.3416(4) 0.5123(4) 0.2177(3) 0.0776(19) Uani 0.383(3) 1 d D U P B 2
O1_11 O 0.3351(5) 0.2258(4) 0.2669(3) 0.0362(15) Uani 0.324(3) 1 d D U P B 2
C1_11 C 0.2987(8) 0.1747(7) 0.2543(4) 0.040(2) Uani 0.324(3) 1 d D U P B 2
C2_11 C 0.3488(8) 0.1281(7) 0.2094(4) 0.056(2) Uani 0.324(3) 1 d D U P B 2
F1_11 F 0.4334(9) 0.0557(9) 0.2169(7) 0.082(4) Uani 0.324(3) 1 d D U P B 2
F2_11 F 0.3000(6) 0.0983(6) 0.1893(3) 0.072(2) Uani 0.324(3) 1 d D U P B 2
F3_11 F 0.3599(5) 0.1890(5) 0.1769(2) 0.0695(18) Uani 0.324(3) 1 d D U P B 2
C3_11 C 0.1930(8) 0.2361(8) 0.2445(4) 0.049(2) Uani 0.324(3) 1 d D U P B 2
F4_11 F 0.1519(12) 0.2949(13) 0.2772(6) 0.058(4) Uani 0.324(3) 1 d D U P B 2
F5_11 F 0.1800(5) 0.2850(5) 0.2006(2) 0.0668(18) Uani 0.324(3) 1 d D U P B 2
F6_11 F 0.1481(5) 0.1876(5) 0.2486(4) 0.071(2) Uani 0.324(3) 1 d D U P B 2
C4_11 C 0.3103(7) 0.0984(6) 0.2961(3) 0.059(2) Uani 0.324(3) 1 d D U P B 2
F7_11 F 0.2492(6) 0.1355(6) 0.3324(2) 0.083(2) Uani 0.324(3) 1 d D U P B 2
F8_11 F 0.2971(6) 0.0322(4) 0.2838(3) 0.074(2) Uani 0.324(3) 1 d D U P B 2
F9_11 F 0.3952(6) 0.0583(6) 0.3140(3) 0.081(2) Uani 0.324(3) 1 d D U P B 2
O1_12 O 0.3620(5) 0.3552(6) 0.3051(3) 0.0400(16) Uani 0.331(4) 1 d D U P B 2
C1_12 C 0.3325(8) 0.3723(8) 0.3504(4) 0.049(2) Uani 0.331(4) 1 d D U P B 2
C2_12 C 0.3708(7) 0.4336(7) 0.3644(3) 0.060(2) Uani 0.331(4) 1 d D U P B 2
F1_12 F 0.4625(5) 0.3832(5) 0.3705(3) 0.072(2) Uani 0.331(4) 1 d D U P B 2
F2_12 F 0.3316(6) 0.4679(6) 0.4050(3) 0.083(2) Uani 0.331(4) 1 d D U P B 2
F3_12 F 0.3586(6) 0.5019(6) 0.3298(3) 0.076(2) Uani 0.331(4) 1 d D U P B 2
C3_12 C 0.2245(9) 0.4274(10) 0.3541(5) 0.062(3) Uani 0.331(4) 1 d D U P B 2
F4_12 F 0.1887(14) 0.3907(17) 0.3299(7) 0.073(4) Uani 0.331(4) 1 d D U P B 2
F5_12 F 0.1926(9) 0.5162(7) 0.3374(4) 0.079(3) Uani 0.331(4) 1 d D U P B 2
F6_12 F 0.1919(7) 0.4232(8) 0.3988(3) 0.089(3) Uani 0.331(4) 1 d D U P B 2
C4_12 C 0.3685(9) 0.2797(8) 0.3842(4) 0.063(3) Uani 0.331(4) 1 d D U P B 2
F7_12 F 0.3163(6) 0.2394(5) 0.3813(3) 0.077(2) Uani 0.331(4) 1 d D U P B 2
F8_12 F 0.3642(7) 0.2915(7) 0.4303(2) 0.092(3) Uani 0.331(4) 1 d D U P B 2
F9_12 F 0.4558(10) 0.2207(12) 0.3732(7) 0.094(5) Uani 0.331(4) 1 d D U P B 2
O1_13 O 0.4523(9) 0.2958(11) 0.2207(7) 0.044(3) Uani 0.367(3) 1 d D U P B 2
C1_13 C 0.5463(8) 0.2575(7) 0.2147(3) 0.043(2) Uani 0.367(3) 1 d D U P B 2
C2_13 C 0.5856(6) 0.2908(7) 0.2498(4) 0.062(2) Uani 0.367(3) 1 d D U P B 2
F1_13 F 0.5837(5) 0.2494(6) 0.2937(2) 0.087(2) Uani 0.367(3) 1 d D U P B 2
F2_13 F 0.6730(4) 0.2730(6) 0.2369(3) 0.095(2) Uani 0.367(3) 1 d D U P B 2
F3_13 F 0.5326(4) 0.3814(4) 0.2501(3) 0.085(2) Uani 0.367(3) 1 d D U P B 2
C3_13 C 0.5716(6) 0.2832(8) 0.1626(3) 0.071(3) Uani 0.367(3) 1 d D U P B 2
F4_13 F 0.5228(4) 0.2722(6) 0.1321(2) 0.090(3) Uani 0.367(3) 1 d D U P B 2
F5_13 F 0.5523(7) 0.3728(7) 0.1558(5) 0.103(3) Uani 0.367(3) 1 d D U P B 2
F6_13 F 0.6619(4) 0.2274(8) 0.1520(3) 0.107(3) Uani 0.367(3) 1 d D U P B 2
C4_13 C 0.5905(5) 0.1503(6) 0.2257(3) 0.065(2) Uani 0.367(3) 1 d D U P B 2
F7_13 F 0.5781(7) 0.1193(8) 0.1877(4) 0.096(3) Uani 0.367(3) 1 d D U P B 2
F8_13 F 0.6806(4) 0.1094(5) 0.2335(3) 0.083(2) Uani 0.367(3) 1 d D U P B 2
F9_13 F 0.5511(4) 0.1262(4) 0.2642(3) 0.084(2) Uani 0.367(3) 1 d D U P B 2
O1_14 O 0.716(2) 0.720(2) 0.2476(9) 0.038(4) Uani 0.199(4) 1 d D U P C 2
C1_14 C 0.7261(9) 0.7690(10) 0.2063(6) 0.039(3) Uani 0.199(4) 1 d D U P C 2
C2_14 C 0.6699(10) 0.8742(10) 0.2090(5) 0.060(3) Uani 0.199(4) 1 d D U P C 2
F1_14 F 0.5798(7) 0.9043(8) 0.2040(5) 0.074(3) Uani 0.199(4) 1 d D U P C 2
F2_14 F 0.700(2) 0.920(2) 0.1742(9) 0.080(6) Uani 0.199(4) 1 d D U P C 2
F3_14 F 0.6807(12) 0.8940(10) 0.2507(5) 0.069(3) Uani 0.199(4) 1 d D U P C 2
C3_14 C 0.8317(10) 0.7396(9) 0.1975(6) 0.053(3) Uani 0.199(4) 1 d D U P C 2
F4_14 F 0.8789(9) 0.6480(8) 0.2090(6) 0.058(3) Uani 0.199(4) 1 d D U P C 2
F5_14 F 0.8553(9) 0.7813(11) 0.2258(4) 0.071(3) Uani 0.199(4) 1 d D U P C 2
F6_14 F 0.8500(19) 0.7601(19) 0.1517(6) 0.068(6) Uani 0.199(4) 1 d D U P C 2
C4_14 C 0.6911(9) 0.7470(9) 0.1640(5) 0.045(3) Uani 0.199(4) 1 d D U P C 2
F7_14 F 0.7545(8) 0.6661(7) 0.1505(4) 0.061(3) Uani 0.199(4) 1 d D U P C 2
F8_14 F 0.675(3) 0.8126(19) 0.1267(9) 0.064(6) Uani 0.199(4) 1 d D U P C 2
F9_14 F 0.6129(10) 0.7429(14) 0.1773(9) 0.057(4) Uani 0.199(4) 1 d D U P C 2
O1_15 O 0.7315(18) 0.6372(17) 0.3348(9) 0.048(4) Uani 0.292(16) 1 d D U P C 2
C1_15 C 0.7933(12) 0.6243(11) 0.3670(6) 0.051(3) Uani 0.292(16) 1 d D U P C 2
C2_15 C 0.7568(13) 0.6037(13) 0.4178(6) 0.065(3) Uani 0.292(16) 1 d D U P C 2
F1_15 F 0.6793(15) 0.6782(14) 0.4308(8) 0.095(5) Uani 0.292(16) 1 d D U P C 2
F2_15 F 0.8210(15) 0.5816(17) 0.4499(8) 0.083(5) Uani 0.292(16) 1 d D U P C 2
F3_15 F 0.7353(15) 0.5357(14) 0.4178(9) 0.090(5) Uani 0.292(16) 1 d D U P C 2
C3_15 C 0.8931(12) 0.5473(13) 0.3567(7) 0.056(3) Uani 0.292(16) 1 d D U P C 2
F4_15 F 0.9168(16) 0.5499(18) 0.3101(7) 0.072(5) Uani 0.292(16) 1 d D U P C 2
F5_15 F 0.9024(18) 0.4635(13) 0.3726(9) 0.065(4) Uani 0.292(16) 1 d D U P C 2
F6_15 F 0.9572(16) 0.5551(18) 0.3784(9) 0.083(5) Uani 0.292(16) 1 d D U P C 2
C4_15 C 0.7969(13) 0.7173(11) 0.3613(7) 0.060(3) Uani 0.292(16) 1 d D U P C 2
F7_15 F 0.8445(13) 0.7253(15) 0.3208(7) 0.082(4) Uani 0.292(16) 1 d D U P C 2
F8_15 F 0.8377(16) 0.7242(16) 0.3970(8) 0.075(5) Uani 0.292(16) 1 d D U P C 2
F9_15 F 0.7101(13) 0.7867(12) 0.3582(9) 0.075(4) Uani 0.292(16) 1 d D U P C 2
C1_18 C 0.3505(3) 0.0233(4) 0.5276(2) 0.0468(15) Uani 0.5 1 d D U P A -1
C2_18 C 0.3501(4) -0.0315(5) 0.5719(3) 0.0415(16) Uani 0.5 1 d D U P A -1
C3_18 C 0.3423(6) -0.1075(6) 0.5607(3) 0.050(2) Uani 0.5 1 d D U P A -1
C4_18 C 0.3385(6) -0.0993(6) 0.5102(3) 0.056(2) Uani 0.5 1 d D U P A -1
C5_18 C 0.3435(4) -0.0185(5) 0.4898(2) 0.0575(19) Uani 0.5 1 d D U P A -1
C6_18 C 0.3452(5) 0.0150(11) 0.4368(3) 0.092(4) Uani 0.5 1 d D U P A -1
H6A_18 H 0.409968 -0.008724 0.424901 0.137 Uiso 0.5 1 calc R U P A -1
H6B_18 H 0.313111 0.082899 0.431736 0.137 Uiso 0.5 1 calc R U P A -1
H6C_18 H 0.313505 -0.007562 0.419517 0.137 Uiso 0.5 1 calc R U P A -1
C7_18 C 0.3287(14) -0.1652(12) 0.4837(7) 0.089(5) Uani 0.5 1 d D U P A -1
H7A_18 H 0.266770 -0.134198 0.469935 0.133 Uiso 0.5 1 calc R U P A -1
H7B_18 H 0.336221 -0.219851 0.505970 0.133 Uiso 0.5 1 calc R U P A -1
H7C_18 H 0.376636 -0.184358 0.458066 0.133 Uiso 0.5 1 calc R U P A -1
C8_18 C 0.3383(18) -0.1831(13) 0.5960(6) 0.064(5) Uani 0.5 1 d D U P A -1
H8A_18 H 0.274748 -0.174648 0.598173 0.097 Uiso 0.5 1 calc R U P A -1
H8B_18 H 0.355828 -0.180653 0.627538 0.097 Uiso 0.5 1 calc R U P A -1
H8C_18 H 0.381632 -0.243333 0.585530 0.097 Uiso 0.5 1 calc R U P A -1
C9_18 C 0.3603(5) -0.0155(7) 0.6207(3) 0.0477(17) Uani 0.5 1 d D U P A -1
H9A_18 H 0.426324 -0.038507 0.626210 0.072 Uiso 0.5 1 calc R U P A -1
H9B_18 H 0.335935 -0.048564 0.644777 0.072 Uiso 0.5 1 calc R U P A -1
H9C_18 H 0.325191 0.050962 0.623289 0.072 Uiso 0.5 1 calc R U P A -1
C10_18 C 0.3647(4) 0.1057(5) 0.5218(3) 0.0601(19) Uani 0.5 1 d D U P A -1
H10A_18 H 0.431666 0.085723 0.519586 0.090 Uiso 0.5 1 calc R U P A -1
H10B_18 H 0.336510 0.139664 0.549371 0.090 Uiso 0.5 1 calc R U P A -1
H10C_18 H 0.335310 0.146183 0.492463 0.090 Uiso 0.5 1 calc R U P A -1
C1_19 C -0.3031(7) 0.0923(7) 0.4919(4) 0.069(3) Uani 0.5 1 d D U P A -1
C2_19 C -0.3107(6) 0.0998(7) 0.4419(4) 0.057(3) Uani 0.5 1 d D U P A -1
C3_19 C -0.3069(7) 0.0172(6) 0.4321(3) 0.074(3) Uani 0.5 1 d D U P A -1
C4_19 C -0.2955(11) -0.0429(7) 0.4763(3) 0.103(4) Uani 0.5 1 d D U P A -1
C5_19 C -0.2956(9) 0.0057(8) 0.5132(3) 0.095(3) Uani 0.5 1 d D U P A -1
C6_19 C -0.2900(14) -0.0306(13) 0.5661(3) 0.160(8) Uani 0.5 1 d D U P A -1
H6A_19 H -0.257143 -0.098474 0.570236 0.239 Uiso 0.5 1 calc R U P A -1
H6B_19 H -0.353163 -0.008232 0.580298 0.239 Uiso 0.5 1 calc R U P A -1
H6C_19 H -0.256116 -0.008396 0.581964 0.239 Uiso 0.5 1 calc R U P A -1
C7_19 C -0.2867(17) -0.1388(9) 0.4823(6) 0.190(9) Uani 0.5 1 d D U P A -1
H7A_19 H -0.348975 -0.133274 0.483211 0.286 Uiso 0.5 1 calc R U P A -1
H7B_19 H -0.255628 -0.173851 0.512213 0.286 Uiso 0.5 1 calc R U P A -1
H7C_19 H -0.249897 -0.171122 0.455296 0.286 Uiso 0.5 1 calc R U P A -1
C8_19 C -0.3171(13) -0.0040(11) 0.3843(4) 0.122(6) Uani 0.5 1 d D U P A -1
H8A_19 H -0.300575 0.033404 0.358821 0.182 Uiso 0.5 1 calc R U P A -1
H8B_19 H -0.381834 0.010665 0.380995 0.182 Uiso 0.5 1 calc R U P A -1
H8C_19 H -0.275589 -0.069920 0.381933 0.182 Uiso 0.5 1 calc R U P A -1
C9_19 C -0.3203(19) 0.1797(14) 0.4054(7) 0.071(5) Uani 0.5 1 d D U P A -1
H9A_19 H -0.295763 0.157805 0.374321 0.107 Uiso 0.5 1 calc R U P A -1
H9B_19 H -0.285102 0.207275 0.415260 0.107 Uiso 0.5 1 calc R U P A -1
H9C_19 H -0.386253 0.226400 0.402880 0.107 Uiso 0.5 1 calc R U P A -1
C10_19 C -0.3047(16) 0.1623(13) 0.5203(8) 0.110(7) Uani 0.5 1 d D U P A -1
H10A_19 H -0.366988 0.216571 0.519332 0.166 Uiso 0.5 1 calc R U P A -1
H10B_19 H -0.258618 0.181262 0.506411 0.166 Uiso 0.5 1 calc R U P A -1
H10C_19 H -0.289666 0.134260 0.553578 0.166 Uiso 0.5 1 calc R U P A -1
C1_20 C -0.1116(8) 0.3226(10) 0.4882(5) 0.069(3) Uani 0.5 1 d D U P A -1
C2_20 C -0.0485(10) 0.3437(10) 0.5052(4) 0.069(4) Uani 0.5 1 d D U P A -1
C3_20 C 0.0333(8) 0.3151(11) 0.4740(4) 0.059(3) Uani 0.5 1 d D U P A -1
C4_20 C 0.0187(5) 0.2747(8) 0.4375(3) 0.0388(17) Uani 0.5 1 d D U P A -1
C5_20 C -0.0693(6) 0.2803(8) 0.4458(4) 0.046(2) Uani 0.5 1 d D U P A -1
C6_20 C -0.1177(8) 0.2515(9) 0.4157(4) 0.076(3) Uani 0.5 1 d D U P A -1
H6A_20 H -0.095195 0.254843 0.382327 0.114 Uiso 0.5 1 calc R U P A -1
H6B_20 H -0.185172 0.293072 0.417518 0.114 Uiso 0.5 1 calc R U P A -1
H6C_20 H -0.104502 0.187803 0.427429 0.114 Uiso 0.5 1 calc R U P A -1
C7_20 C 0.0814(6) 0.2387(9) 0.3950(3) 0.062(2) Uani 0.5 1 d D U P A -1
H7A_20 H 0.070338 0.192166 0.384093 0.093 Uiso 0.5 1 calc R U P A -1
H7B_20 H 0.146591 0.210277 0.403990 0.093 Uiso 0.5 1 calc R U P A -1
H7C_20 H 0.068300 0.289918 0.369208 0.093 Uiso 0.5 1 calc R U P A -1
C8_20 C 0.1174(11) 0.3246(12) 0.4769(4) 0.114(6) Uani 0.5 1 d D U P A -1
H8A_20 H 0.160626 0.298756 0.450123 0.171 Uiso 0.5 1 calc R U P A -1
H8B_20 H 0.147979 0.290934 0.507187 0.171 Uiso 0.5 1 calc R U P A -1
H8C_20 H 0.099421 0.390250 0.475408 0.171 Uiso 0.5 1 calc R U P A -1
C9_20 C -0.0694(14) 0.3947(12) 0.5478(5) 0.132(8) Uani 0.5 1 d D U P A -1
H9A_20 H -0.135409 0.441521 0.548431 0.198 Uiso 0.5 1 calc R U P A -1
H9B_20 H -0.030735 0.425135 0.545519 0.198 Uiso 0.5 1 calc R U P A -1
H9C_20 H -0.055514 0.350749 0.577229 0.198 Uiso 0.5 1 calc R U P A -1
C10_20 C -0.2054(9) 0.3391(10) 0.5079(6) 0.112(6) Uani 0.5 1 d D U P A -1
H10A_20 H -0.221249 0.371956 0.535911 0.168 Uiso 0.5 1 calc R U P A -1
H10B_20 H -0.204780 0.279515 0.517287 0.168 Uiso 0.5 1 calc R U P A -1
H10C_20 H -0.252023 0.376545 0.483433 0.168 Uiso 0.5 1 calc R U P A -1
C1_21 C 0.1043(8) -0.2973(8) 0.5464(4) 0.084(4) Uani 0.5 1 d D U P A -1
C2_21 C 0.1176(8) -0.3393(9) 0.5040(4) 0.059(3) Uani 0.5 1 d D U P A -1
C3_21 C 0.0400(8) -0.3503(10) 0.4979(4) 0.052(3) Uani 0.5 1 d D U P A -1
C4_21 C -0.0248(9) -0.3134(12) 0.5358(5) 0.076(4) Uani 0.5 1 d D U P A -1
C5_21 C 0.0167(9) -0.2836(9) 0.5654(4) 0.090(4) Uani 0.5 1 d D U P A -1
C6_21 C -0.0313(14) -0.2432(11) 0.6107(4) 0.174(10) Uani 0.5 1 d D U P A -1
H6A_21 H -0.099009 -0.211255 0.607218 0.262 Uiso 0.5 1 calc R U P A -1
H6B_21 H -0.011811 -0.199011 0.616825 0.262 Uiso 0.5 1 calc R U P A -1
H6C_21 H -0.014140 -0.293088 0.637652 0.262 Uiso 0.5 1 calc R U P A -1
C7_21 C -0.1110(9) -0.3214(11) 0.5450(6) 0.142(7) Uani 0.5 1 d D U P A -1
H7A_21 H -0.133136 -0.323511 0.514730 0.213 Uiso 0.5 1 calc R U P A -1
H7B_21 H -0.159024 -0.267686 0.559687 0.213 Uiso 0.5 1 calc R U P A -1
H7C_21 H -0.097847 -0.378257 0.566699 0.213 Uiso 0.5 1 calc R U P A -1
C8_21 C 0.0333(9) -0.3968(13) 0.4583(6) 0.069(3) Uani 0.5 1 d D U P A -1
H8A_21 H 0.057518 -0.376750 0.428235 0.104 Uiso 0.5 1 calc R U P A -1
H8B_21 H -0.032125 -0.379664 0.454780 0.104 Uiso 0.5 1 calc R U P A -1
H8C_21 H 0.069969 -0.464211 0.466124 0.104 Uiso 0.5 1 calc R U P A -1
C9_21 C 0.2058(8) -0.3735(10) 0.4755(5) 0.087(4) Uani 0.5 1 d D U P A -1
H9A_21 H 0.252031 -0.433180 0.491511 0.130 Uiso 0.5 1 calc R U P A -1
H9B_21 H 0.228906 -0.328665 0.472447 0.130 Uiso 0.5 1 calc R U P A -1
H9C_21 H 0.195072 -0.381278 0.443619 0.130 Uiso 0.5 1 calc R U P A -1
C10_21 C 0.1718(13) -0.2737(12) 0.5648(6) 0.165(9) Uani 0.5 1 d D U P A -1
H10A_21 H 0.212111 -0.266411 0.538319 0.248 Uiso 0.5 1 calc R U P A -1
H10B_21 H 0.210170 -0.323692 0.589239 0.248 Uiso 0.5 1 calc R U P A -1
H10C_21 H 0.136942 -0.215696 0.578911 0.248 Uiso 0.5 1 calc R U P A -1
C1_22 C -0.0352(10) 0.1609(8) 0.6676(5) 0.054(3) Uani 0.5 1 d D U P A -1
C2_22 C 0.0453(9) 0.0763(9) 0.6824(5) 0.048(3) Uani 0.5 1 d D U P A -1
C3_22 C 0.0295(10) 0.0027(9) 0.6751(6) 0.045(3) Uani 0.5 1 d D U P A -1
C4_22 C -0.0600(10) 0.0426(9) 0.6560(8) 0.049(3) Uani 0.5 1 d D U P A -1
C5_22 C -0.1007(10) 0.1403(9) 0.6516(7) 0.058(3) Uani 0.5 1 d D U P A -1
C6_22 C -0.1958(11) 0.2113(12) 0.6345(8) 0.093(5) Uani 0.5 1 d D U P A -1
H6A_22 H -0.205360 0.273466 0.636529 0.139 Uiso 0.5 1 calc R U P A -1
H6B_22 H -0.243114 0.201208 0.654621 0.139 Uiso 0.5 1 calc R U P A -1
H6C_22 H -0.201037 0.205759 0.601255 0.139 Uiso 0.5 1 calc R U P A -1
C7_22 C -0.1093(12) -0.0078(12) 0.6442(6) 0.077(4) Uani 0.5 1 d D U P A -1
H7A_22 H -0.116901 0.002062 0.609553 0.116 Uiso 0.5 1 calc R U P A -1
H7B_22 H -0.170747 0.016195 0.660531 0.116 Uiso 0.5 1 calc R U P A -1
H7C_22 H -0.072163 -0.074238 0.654921 0.116 Uiso 0.5 1 calc R U P A -1
C8_22 C 0.0926(13) -0.1002(9) 0.6862(8) 0.070(4) Uani 0.5 1 d D U P A -1
H8A_22 H 0.084286 -0.132184 0.662548 0.105 Uiso 0.5 1 calc R U P A -1
H8B_22 H 0.076877 -0.122206 0.718247 0.105 Uiso 0.5 1 calc R U P A -1
H8C_22 H 0.157652 -0.113174 0.684859 0.105 Uiso 0.5 1 calc R U P A -1
C9_22 C 0.1288(11) 0.0641(10) 0.7064(7) 0.073(4) Uani 0.5 1 d D U P A -1
H9A_22 H 0.184509 0.008641 0.697291 0.110 Uiso 0.5 1 calc R U P A -1
H9B_22 H 0.118674 0.057079 0.741193 0.110 Uiso 0.5 1 calc R U P A -1
H9C_22 H 0.137472 0.118536 0.696281 0.110 Uiso 0.5 1 calc R U P A -1
C10_22 C -0.0490(12) 0.2556(9) 0.6725(7) 0.086(5) Uani 0.5 1 d D U P A -1
H10A_22 H 0.011812 0.253433 0.671198 0.128 Uiso 0.5 1 calc R U P A -1
H10B_22 H -0.081089 0.274213 0.703115 0.128 Uiso 0.5 1 calc R U P A -1
H10C_22 H -0.086714 0.300578 0.646213 0.128 Uiso 0.5 1 calc R U P A -1
C1_23 C 0.0937(9) -0.1536(8) 0.3427(6) 0.049(3) Uani 0.5 1 d D U P A -1
C2_23 C 0.0160(8) -0.1531(9) 0.3259(5) 0.043(2) Uani 0.5 1 d D U P A -1
C3_23 C -0.0516(8) -0.0595(9) 0.3130(5) 0.050(3) Uani 0.5 1 d D U P A -1
C4_23 C -0.0145(11) -0.0022(9) 0.3215(7) 0.057(3) Uani 0.5 1 d D U P A -1
C5_23 C 0.0761(11) -0.0603(9) 0.3388(9) 0.057(4) Uani 0.5 1 d D U P A -1
C6_23 C 0.1392(14) -0.0277(14) 0.3543(9) 0.105(7) Uani 0.5 1 d D U P A -1
H6A_23 H 0.198334 -0.081459 0.364780 0.158 Uiso 0.5 1 calc R U P A -1
H6B_23 H 0.151137 0.010681 0.327357 0.158 Uiso 0.5 1 calc R U P A -1
H6C_23 H 0.108771 0.008954 0.380821 0.158 Uiso 0.5 1 calc R U P A -1
C7_23 C -0.0681(15) 0.1024(10) 0.3125(9) 0.112(9) Uani 0.5 1 d D U P A -1
H7A_23 H -0.096103 0.121850 0.280963 0.168 Uiso 0.5 1 calc R U P A -1
H7B_23 H -0.025612 0.127633 0.313310 0.168 Uiso 0.5 1 calc R U P A -1
H7C_23 H -0.117434 0.125677 0.337215 0.168 Uiso 0.5 1 calc R U P A -1
C8_23 C -0.1433(9) -0.0271(10) 0.2911(7) 0.077(5) Uani 0.5 1 d D U P A -1
H8A_23 H -0.185182 0.037819 0.295534 0.116 Uiso 0.5 1 calc R U P A -1
H8B_23 H -0.171329 -0.065247 0.306614 0.116 Uiso 0.5 1 calc R U P A -1
H8C_23 H -0.133431 -0.032774 0.256836 0.116 Uiso 0.5 1 calc R U P A -1
C9_23 C 0.0113(11) -0.2392(10) 0.3198(9) 0.075(4) Uani 0.5 1 d D U P A -1
H9A_23 H -0.053983 -0.223628 0.317415 0.113 Uiso 0.5 1 calc R U P A -1
H9B_23 H 0.038561 -0.286371 0.347434 0.113 Uiso 0.5 1 calc R U P A -1
H9C_23 H 0.046175 -0.263361 0.290557 0.113 Uiso 0.5 1 calc R U P A -1
C10_23 C 0.1826(10) -0.2386(10) 0.3586(8) 0.093(6) Uani 0.5 1 d D U P A -1
H10A_23 H 0.168563 -0.287596 0.374200 0.139 Uiso 0.5 1 calc R U P A -1
H10B_23 H 0.212794 -0.223817 0.381279 0.139 Uiso 0.5 1 calc R U P A -1
H10C_23 H 0.224487 -0.259827 0.330761 0.139 Uiso 0.5 1 calc R U P A -1
O1_17 O 0.5851(13) 0.6553(19) 0.2909(9) 0.056(3) Uani 0.154(3) 1 d D U P C 2
C1_17 C 0.4983(11) 0.7066(10) 0.3099(5) 0.0595(17) Uani 0.154(3) 1 d D U P C 2
C2_17 C 0.4262(10) 0.7071(11) 0.2785(5) 0.067(2) Uani 0.154(3) 1 d D U P C 2
F1_17 F 0.4302(12) 0.6229(11) 0.2905(7) 0.086(3) Uani 0.154(3) 1 d D U P C 2
F2_17 F 0.3410(8) 0.7785(11) 0.2866(6) 0.077(3) Uani 0.154(3) 1 d D U P C 2
F3_17 F 0.4441(10) 0.7239(12) 0.2324(5) 0.075(3) Uani 0.154(3) 1 d D U P C 2
C3_17 C 0.4741(11) 0.8064(10) 0.3140(6) 0.064(2) Uani 0.154(3) 1 d D U P C 2
F4_17 F 0.5451(10) 0.8134(11) 0.3278(6) 0.071(3) Uani 0.154(3) 1 d D U P C 2
F5_17 F 0.4534(11) 0.8543(11) 0.2685(6) 0.078(3) Uani 0.154(3) 1 d D U P C 2
F6_17 F 0.4044(10) 0.8464(10) 0.3459(6) 0.073(3) Uani 0.154(3) 1 d D U P C 2
C4_17 C 0.4890(13) 0.6584(12) 0.3600(6) 0.066(2) Uani 0.154(3) 1 d D U P C 2
F7_17 F 0.5330(16) 0.6746(16) 0.3917(7) 0.077(3) Uani 0.154(3) 1 d D U P C 2
F8_17 F 0.4006(11) 0.6894(14) 0.3751(8) 0.066(4) Uani 0.154(3) 1 d D U P C 2
F9_17 F 0.5296(13) 0.5663(11) 0.3619(9) 0.076(4) Uani 0.154(3) 1 d D U P C 2
O1_26 O 0.593(2) 0.655(3) 0.2784(19) 0.056(3) Uani 0.059(3) 1 d D U P C 3
C1_26 C 0.5029(19) 0.6920(16) 0.2940(9) 0.0609(19) Uani 0.059(3) 1 d D U P C 3
C2_26 C 0.4489(19) 0.7964(17) 0.2748(10) 0.067(2) Uani 0.059(3) 1 d D U P C 3
F1_26 F 0.470(3) 0.818(2) 0.2297(11) 0.076(5) Uani 0.059(3) 1 d D U P C 3
F2_26 F 0.3574(18) 0.828(2) 0.2811(15) 0.073(4) Uani 0.059(3) 1 d D U P C 3
F3_26 F 0.477(3) 0.839(3) 0.3005(17) 0.073(3) Uani 0.059(3) 1 d D U P C 3
C3_26 C 0.4978(19) 0.6885(19) 0.3496(9) 0.066(2) Uani 0.059(3) 1 d D U P C 3
F4_26 F 0.561(2) 0.607(2) 0.3714(13) 0.080(5) Uani 0.059(3) 1 d D U P C 3
F5_26 F 0.506(2) 0.760(2) 0.3597(12) 0.074(3) Uani 0.059(3) 1 d D U P C 3
F6_26 F 0.415(2) 0.700(3) 0.3673(15) 0.071(4) Uani 0.059(3) 1 d D U P C 3
C4_26 C 0.459(2) 0.6359(18) 0.2815(10) 0.066(2) Uani 0.059(3) 1 d D U P C 3
F7_26 F 0.486(2) 0.5630(19) 0.3162(12) 0.064(4) Uani 0.059(3) 1 d D U P C 3
F8_26 F 0.3656(19) 0.679(3) 0.2863(16) 0.073(4) Uani 0.059(3) 1 d D U P C 3
F9_26 F 0.481(2) 0.606(3) 0.2389(11) 0.080(4) Uani 0.059(3) 1 d D U P C 3
C1_24 C 1.02074(19) -0.09302(18) 0.17432(10) 0.0402(6) Uani 1 1 d D U . D 1
C2_24 C 0.94080(17) -0.00709(17) 0.16238(9) 0.0349(5) Uani 1 1 d D U . D 1
C3_24 C 0.95443(18) 0.06444(18) 0.17464(9) 0.0377(5) Uani 1 1 d D U . D 1
C4_24 C 1.04373(19) 0.0236(2) 0.19366(10) 0.0436(6) Uani 1 1 d D U . D 1
C5_24 C 1.08532(19) -0.0742(2) 0.19369(10) 0.0485(7) Uani 1 1 d D U . D 1
C6_24 C 1.1761(2) -0.1446(3) 0.21595(14) 0.0785(13) Uani 1 1 d D U . D 1
H6A_24 H 1.200795 -0.202302 0.201863 0.118 Uiso 1 1 calc R U . D 1
H6B_24 H 1.165995 -0.156645 0.250513 0.118 Uiso 1 1 calc R U . D 1
H6C_24 H 1.220777 -0.120931 0.210009 0.118 Uiso 1 1 calc R U . D 1
C7_24 C 1.0869(3) 0.0732(3) 0.21240(14) 0.0719(11) Uani 1 1 d D U . D 1
H7A_24 H 1.150133 0.052608 0.198565 0.108 Uiso 1 1 calc R U . D 1
H7B_24 H 1.089629 0.059109 0.247336 0.108 Uiso 1 1 calc R U . D 1
H7C_24 H 1.048992 0.140205 0.203464 0.108 Uiso 1 1 calc R U . D 1
C8_24 C 0.8833(2) 0.1660(2) 0.16855(14) 0.0585(8) Uani 1 1 d D U . D 1
H8A_24 H 0.861872 0.185201 0.135599 0.088 Uiso 1 1 calc R U . D 1
H8B_24 H 0.911761 0.202428 0.175336 0.088 Uiso 1 1 calc R U . D 1
H8C_24 H 0.830115 0.176475 0.190748 0.088 Uiso 1 1 calc R U . D 1
C9_24 C 0.8546(2) 0.0068(3) 0.14055(12) 0.0533(8) Uani 1 1 d D U . D 1
H9A_24 H 0.827899 0.065555 0.119207 0.080 Uiso 1 1 calc R U . D 1
H9B_24 H 0.808781 0.008104 0.165997 0.080 Uiso 1 1 calc R U . D 1
H9C_24 H 0.871013 -0.044338 0.122247 0.080 Uiso 1 1 calc R U . D 1
C10_24 C 1.0343(3) -0.1862(2) 0.16915(15) 0.0688(10) Uani 1 1 d D U . D 1
H10A_24 H 1.002444 -0.181783 0.140742 0.103 Uiso 1 1 calc R U . D 1
H10B_24 H 1.008212 -0.208889 0.197604 0.103 Uiso 1 1 calc R U . D 1
H10C_24 H 1.101049 -0.229350 0.165687 0.103 Uiso 1 1 calc R U . D 1
C1_27 C 1.1230(3) 0.2478(2) 0.04809(12) 0.0570(8) Uani 1 1 d D U . E 1
C2_27 C 1.0326(2) 0.2811(2) 0.07009(11) 0.0531(7) Uani 1 1 d D U . E 1
C3_27 C 0.9696(3) 0.2946(2) 0.03605(13) 0.0621(9) Uani 1 1 d D U . E 1
C4_27 C 1.0230(3) 0.2687(2) -0.00807(12) 0.0660(9) Uani 1 1 d D U . E 1
C5_27 C 1.1179(3) 0.2393(3) 0.00004(12) 0.0621(9) Uani 1 1 d D U . E 1
C6_27 C 1.1973(4) 0.2088(3) -0.03663(15) 0.0831(13) Uani 1 1 d D U . E 1
H6A_27 H 1.194705 0.263298 -0.057149 0.125 Uiso 1 1 calc R U . E 1
H6B_27 H 1.191942 0.168503 -0.056254 0.125 Uiso 1 1 calc R U . E 1
H6C_27 H 1.256740 0.174671 -0.020288 0.125 Uiso 1 1 calc R U . E 1
C7_27 C 0.9854(4) 0.2714(4) -0.05467(16) 0.0984(16) Uani 1 1 d D U . E 1
H7A_27 H 0.989043 0.319799 -0.078191 0.148 Uiso 1 1 calc R U . E 1
H7B_27 H 0.920222 0.284975 -0.049729 0.148 Uiso 1 1 calc R U . E 1
H7C_27 H 1.022378 0.211224 -0.066472 0.148 Uiso 1 1 calc R U . E 1
C8_27 C 0.8671(3) 0.3319(3) 0.0430(2) 0.0935(15) Uani 1 1 d D U . E 1
H8A_27 H 0.834917 0.395177 0.026280 0.140 Uiso 1 1 calc R U . E 1
H8B_27 H 0.850439 0.332500 0.077207 0.140 Uiso 1 1 calc R U . E 1
H8C_27 H 0.848404 0.292647 0.029985 0.140 Uiso 1 1 calc R U . E 1
C9_27 C 1.0105(3) 0.3061(3) 0.12024(14) 0.0747(11) Uani 1 1 d D U . E 1
H9A_27 H 1.005011 0.367190 0.120434 0.112 Uiso 1 1 calc R U . E 1
H9B_27 H 1.060562 0.259710 0.141228 0.112 Uiso 1 1 calc R U . E 1
H9C_27 H 0.951447 0.307525 0.131728 0.112 Uiso 1 1 calc R U . E 1
C10_27 C 1.2079(3) 0.2311(3) 0.07158(16) 0.0768(11) Uani 1 1 d D U . E 1
H10A_27 H 1.263816 0.189601 0.054206 0.115 Uiso 1 1 calc R U . E 1
H10B_27 H 1.208321 0.202668 0.104756 0.115 Uiso 1 1 calc R U . E 1
H10C_27 H 1.207343 0.290263 0.071202 0.115 Uiso 1 1 calc R U . E 1
C1_28 C 1.3732(2) -0.0823(3) 0.04282(12) 0.0589(8) Uani 1 1 d D U . F 1
C2_28 C 1.3633(2) -0.1435(3) 0.08138(12) 0.0610(9) Uani 1 1 d D U . F 1
C3_28 C 1.3393(2) -0.2024(3) 0.06186(13) 0.0618(9) Uani 1 1 d D U . F 1
C4_28 C 1.3345(2) -0.1774(3) 0.01164(13) 0.0592(8) Uani 1 1 d D U . F 1
C5_28 C 1.3559(2) -0.1039(3) -0.00030(12) 0.0580(8) Uani 1 1 d D U . F 1
C6_28 C 1.3621(3) -0.0582(4) -0.04987(14) 0.0819(13) Uani 1 1 d D U . F 1
H6A_28 H 1.423696 -0.095446 -0.064414 0.123 Uiso 1 1 calc R U . F 1
H6B_28 H 1.353035 0.003846 -0.048167 0.123 Uiso 1 1 calc R U . F 1
H6C_28 H 1.313748 -0.053243 -0.069372 0.123 Uiso 1 1 calc R U . F 1
C7_28 C 1.3121(3) -0.2222(3) -0.02339(18) 0.0855(13) Uani 1 1 d D U . F 1
H7A_28 H 1.270931 -0.174323 -0.047689 0.128 Uiso 1 1 calc R U . F 1
H7B_28 H 1.280855 -0.256231 -0.006335 0.128 Uiso 1 1 calc R U . F 1
H7C_28 H 1.369958 -0.265264 -0.038903 0.128 Uiso 1 1 calc R U . F 1
C8_28 C 1.3230(3) -0.2788(3) 0.0896(2) 0.0955(16) Uani 1 1 d D U . F 1
H8A_28 H 1.261881 -0.269330 0.082051 0.143 Uiso 1 1 calc R U . F 1
H8B_28 H 1.324784 -0.278080 0.123950 0.143 Uiso 1 1 calc R U . F 1
H8C_28 H 1.371780 -0.338756 0.080777 0.143 Uiso 1 1 calc R U . F 1
C9_28 C 1.3810(3) -0.1473(4) 0.13285(14) 0.0933(16) Uani 1 1 d D U . F 1
H9A_28 H 1.447585 -0.187457 0.138775 0.140 Uiso 1 1 calc R U . F 1
H9B_28 H 1.344821 -0.172269 0.153652 0.140 Uiso 1 1 calc R U . F 1
H9C_28 H 1.362179 -0.084781 0.139688 0.140 Uiso 1 1 calc R U . F 1
C10_28 C 1.4071(3) -0.0152(4) 0.04736(19) 0.0891(14) Uani 1 1 d D U . F 1
H10A_28 H 1.475296 -0.045941 0.043690 0.134 Uiso 1 1 calc R U . F 1
H10B_28 H 1.388355 0.006058 0.078933 0.134 Uiso 1 1 calc R U . F 1
H10C_28 H 1.379898 0.038061 0.022439 0.134 Uiso 1 1 calc R U . F 1
C1_30 C 0.4009(7) 0.4309(7) -0.0032(3) 0.1138(19) Uani 0.646(7) 1 d D U P G 1
C2_30 C 0.4058(7) 0.3518(7) 0.0221(4) 0.1057(18) Uani 0.646(7) 1 d D U P G 1
H2_30 H 0.405479 0.342487 0.056086 0.127 Uiso 0.646(7) 1 calc R U P G 1
C3_30 C 0.4112(6) 0.2875(7) -0.0028(3) 0.0916(15) Uani 0.646(7) 1 d D U P G 1
C4_30 C 0.4106(5) 0.2957(7) -0.0506(3) 0.0942(18) Uani 0.646(7) 1 d D U P G 1
H4_30 H 0.411772 0.249225 -0.066461 0.113 Uiso 0.646(7) 1 calc R U P G 1
C5_30 C 0.4082(8) 0.3775(7) -0.0764(3) 0.102(2) Uani 0.646(7) 1 d D U P G 1
H5_30 H 0.410383 0.385638 -0.110385 0.123 Uiso 0.646(7) 1 calc R U P G 1
C6_30 C 0.4024(7) 0.4470(8) -0.0512(3) 0.113(2) Uani 0.646(7) 1 d D U P G 1
H6_30 H 0.399694 0.502701 -0.067654 0.136 Uiso 0.646(7) 1 calc R U P G 1
F1_30 F 0.3940(8) 0.4977(7) 0.0223(3) 0.175(3) Uani 0.646(7) 1 d D U P G 1
F2_30 F 0.4152(4) 0.2077(5) 0.0200(3) 0.1222(19) Uani 0.646(7) 1 d D U P G 1
C1_16 C 0.4493(10) 0.5484(9) 0.5384(5) 0.085(2) Uani 0.5 1 d D U P H -1
C2_16 C 0.4370(11) 0.4796(9) 0.5324(5) 0.082(2) Uani 0.5 1 d D U P H -1
H2_16 H 0.398522 0.463857 0.555126 0.099 Uiso 0.5 1 calc R U P H -1
C3_16 C 0.4745(12) 0.4314(10) 0.4972(5) 0.094(2) Uani 0.5 1 d D U P H -1
C4_16 C 0.5309(12) 0.4460(13) 0.4646(6) 0.124(3) Uani 0.5 1 d D U P H -1
H4_16 H 0.551100 0.416497 0.436459 0.149 Uiso 0.5 1 calc R U P H -1
C5_16 C 0.5608(12) 0.5120(12) 0.4752(6) 0.121(3) Uani 0.5 1 d D U P H -1
H5_16 H 0.612797 0.515578 0.458989 0.145 Uiso 0.5 1 calc R U P H -1
C6_16 C 0.5036(10) 0.5732(11) 0.5132(6) 0.109(3) Uani 0.5 1 d D U P H -1
H6_16 H 0.508061 0.626070 0.517778 0.131 Uiso 0.5 1 calc R U P H -1
F1_16 F 0.3978(8) 0.5956(5) 0.5726(3) 0.188(4) Uani 0.5 1 d D U P H -1
F2_16 F 0.4725(8) 0.3588(6) 0.4850(3) 0.168(3) Uani 0.5 1 d D U P H -1
C1_31 C 0.4385(12) 0.4239(12) 0.0023(5) 0.114(2) Uani 0.354(7) 1 d D U P G 2
C2_31 C 0.4248(12) 0.3496(12) 0.0163(6) 0.109(2) Uani 0.354(7) 1 d D U P G 2
H2_31 H 0.428057 0.322189 0.048669 0.131 Uiso 0.354(7) 1 calc R U P G 2
C3_31 C 0.4061(11) 0.3178(11) -0.0200(6) 0.102(2) Uani 0.354(7) 1 d D U P G 2
C4_31 C 0.3991(14) 0.3528(15) -0.0656(6) 0.097(2) Uani 0.354(7) 1 d D U P G 2
H4_31 H 0.384441 0.326728 -0.088552 0.117 Uiso 0.354(7) 1 calc R U P G 2
C5_31 C 0.4144(12) 0.4325(13) -0.0797(5) 0.103(2) Uani 0.354(7) 1 d D U P G 2
H5_31 H 0.413621 0.458109 -0.112276 0.123 Uiso 0.354(7) 1 calc R U P G 2
C6_31 C 0.4309(13) 0.4708(12) -0.0416(5) 0.111(2) Uani 0.354(7) 1 d D U P G 2
H6_31 H 0.435944 0.525974 -0.047555 0.133 Uiso 0.354(7) 1 calc R U P G 2
F1_31 F 0.4536(11) 0.4618(11) 0.0366(4) 0.146(4) Uani 0.354(7) 1 d D U P G 2
F2_31 F 0.3936(8) 0.2430(9) -0.0103(5) 0.127(3) Uani 0.354(7) 1 d D U P G 2
O1_32 O 0.336(3) 0.227(2) 0.2443(13) 0.044(4) Uani 0.135(3) 1 d D U P B 3
C1_32 C 0.3139(11) 0.1588(13) 0.2606(6) 0.045(3) Uani 0.135(3) 1 d D U P B 3
C2_32 C 0.3126(12) 0.1123(14) 0.2180(6) 0.059(4) Uani 0.135(3) 1 d D U P B 3
F1_32 F 0.3884(14) 0.0927(15) 0.1895(8) 0.075(4) Uani 0.135(3) 1 d D U P B 3
F2_32 F 0.314(2) 0.0320(18) 0.2340(12) 0.074(6) Uani 0.135(3) 1 d D U P B 3
F3_32 F 0.2383(11) 0.1659(12) 0.1912(6) 0.070(4) Uani 0.135(3) 1 d D U P B 3
C3_32 C 0.2183(11) 0.2012(11) 0.2875(6) 0.053(3) Uani 0.135(3) 1 d D U P B 3
F4_32 F 0.2266(13) 0.2134(12) 0.3319(5) 0.074(4) Uani 0.135(3) 1 d D U P B 3
F5_32 F 0.158(2) 0.2824(15) 0.2650(10) 0.073(7) Uani 0.135(3) 1 d D U P B 3
F6_32 F 0.182(2) 0.1438(19) 0.2938(10) 0.064(5) Uani 0.135(3) 1 d D U P B 3
C4_32 C 0.3873(12) 0.0821(13) 0.2958(6) 0.061(4) Uani 0.135(3) 1 d D U P B 3
F7_32 F 0.4119(16) 0.1189(14) 0.3260(7) 0.075(5) Uani 0.135(3) 1 d D U P B 3
F8_32 F 0.359(2) 0.025(2) 0.3212(11) 0.068(6) Uani 0.135(3) 1 d D U P B 3
F9_32 F 0.4638(10) 0.0270(10) 0.2719(6) 0.075(4) Uani 0.135(3) 1 d D U P B 3
O1_33 O 0.778(2) 0.5326(16) 0.2714(9) 0.048(6) Uani 0.080(2) 1 d D U P C 2
C1_33 C 0.8068(13) 0.4604(13) 0.2460(6) 0.056(2) Uani 0.080(2) 1 d D U P C 2
C2_33 C 0.8062(15) 0.4898(14) 0.1917(6) 0.064(3) Uani 0.080(2) 1 d D U P C 2
F1_33 F 0.8800(16) 0.5000(19) 0.1753(9) 0.084(5) Uani 0.080(2) 1 d D U P C 2
F2_33 F 0.803(2) 0.4283(17) 0.1682(10) 0.077(5) Uani 0.080(2) 1 d D U P C 2
F3_33 F 0.7310(16) 0.5703(14) 0.1800(8) 0.077(5) Uani 0.080(2) 1 d D U P C 2
C3_33 C 0.7490(14) 0.4099(13) 0.2615(8) 0.060(2) Uani 0.080(2) 1 d D U P C 2
F4_33 F 0.726(2) 0.4121(18) 0.3082(8) 0.067(4) Uani 0.080(2) 1 d D U P C 2
F5_33 F 0.6681(15) 0.4536(15) 0.2386(10) 0.072(4) Uani 0.080(2) 1 d D U P C 2
F6_33 F 0.7894(18) 0.3216(12) 0.2531(10) 0.069(4) Uani 0.080(2) 1 d D U P C 2
C4_33 C 0.9090(14) 0.3904(15) 0.2603(8) 0.064(3) Uani 0.080(2) 1 d D U P C 2
F7_33 F 0.901(2) 0.351(2) 0.3040(9) 0.074(5) Uani 0.080(2) 1 d D U P C 2
F8_33 F 0.950(2) 0.327(2) 0.2306(13) 0.072(5) Uani 0.080(2) 1 d D U P C 2
F9_33 F 0.9596(15) 0.4312(17) 0.2621(11) 0.073(4) Uani 0.080(2) 1 d D U P C 2
O1_35 O 0.694(2) 0.728(2) 0.2379(10) 0.039(5) Uani 0.080(2) 1 d D U P C 3
C1_35 C 0.7261(12) 0.7880(12) 0.2203(6) 0.047(3) Uani 0.080(2) 1 d D U P C 3
C2_35 C 0.6800(14) 0.8430(14) 0.1725(6) 0.055(4) Uani 0.080(2) 1 d D U P C 3
F1_35 F 0.5931(15) 0.9094(18) 0.1802(10) 0.072(7) Uani 0.080(2) 1 d D U P C 3
F2_35 F 0.7288(19) 0.8829(18) 0.1495(9) 0.072(6) Uani 0.080(2) 1 d D U P C 3
F3_35 F 0.675(2) 0.7913(19) 0.1431(10) 0.061(5) Uani 0.080(2) 1 d D U P C 3
C3_35 C 0.8339(13) 0.7319(15) 0.2148(8) 0.057(4) Uani 0.080(2) 1 d D U P C 3
F4_35 F 0.8699(14) 0.6676(16) 0.2526(8) 0.068(6) Uani 0.080(2) 1 d D U P C 3
F5_35 F 0.857(2) 0.688(2) 0.1765(9) 0.084(7) Uani 0.080(2) 1 d D U P C 3
F6_35 F 0.873(2) 0.786(2) 0.2098(12) 0.078(6) Uani 0.080(2) 1 d D U P C 3
C4_35 C 0.7030(14) 0.8559(14) 0.2574(7) 0.058(4) Uani 0.080(2) 1 d D U P C 3
F7_35 F 0.7599(17) 0.8162(16) 0.2942(8) 0.070(6) Uani 0.080(2) 1 d D U P C 3
F8_35 F 0.706(2) 0.9325(16) 0.2379(9) 0.073(5) Uani 0.080(2) 1 d D U P C 3
F9_35 F 0.6178(14) 0.8801(17) 0.2763(9) 0.068(6) Uani 0.080(2) 1 d D U P C 3
O1_36 O 0.709(3) 0.627(3) 0.3397(13) 0.049(5) Uani 0.060(2) 1 d D U P C 4
C1_36 C 0.7502(15) 0.6331(14) 0.3764(8) 0.056(4) Uani 0.060(2) 1 d D U P C 4
C2_36 C 0.8072(19) 0.5366(15) 0.4054(9) 0.071(5) Uani 0.060(2) 1 d D U P C 4
F1_36 F 0.755(3) 0.516(3) 0.4390(13) 0.084(8) Uani 0.060(2) 1 d D U P C 4
F2_36 F 0.877(3) 0.538(3) 0.4259(15) 0.085(7) Uani 0.060(2) 1 d D U P C 4
F3_36 F 0.842(3) 0.4688(17) 0.3781(11) 0.077(7) Uani 0.060(2) 1 d D U P C 4
C3_36 C 0.8216(18) 0.6663(18) 0.3551(9) 0.063(4) Uani 0.060(2) 1 d D U P C 4
F4_36 F 0.788(3) 0.739(3) 0.3211(14) 0.085(9) Uani 0.060(2) 1 d D U P C 4
F5_36 F 0.895(2) 0.595(2) 0.3368(15) 0.079(7) Uani 0.060(2) 1 d D U P C 4
F6_36 F 0.854(3) 0.689(3) 0.3890(12) 0.074(6) Uani 0.060(2) 1 d D U P C 4
C4_36 C 0.6796(16) 0.7007(16) 0.4103(9) 0.062(5) Uani 0.060(2) 1 d D U P C 4
F7_36 F 0.659(3) 0.7876(16) 0.3932(12) 0.074(7) Uani 0.060(2) 1 d D U P C 4
F8_36 F 0.715(2) 0.685(2) 0.4533(9) 0.073(7) Uani 0.060(2) 1 d D U P C 4
F9_36 F 0.5985(18) 0.700(2) 0.4157(12) 0.075(7) Uani 0.060(2) 1 d D U P C 4
C1_37 C 0.4859(14) 0.1451(13) 0.5144(8) 0.090(4) Uani 0.154(3) 1 d D U P I -1
C2_37 C 0.4878(13) 0.0969(13) 0.4807(8) 0.089(4) Uani 0.154(3) 1 d D U P I -1
H2_37 H 0.483527 0.121621 0.447856 0.107 Uiso 0.154(3) 1 calc R U P I -1
C3_37 C 0.4960(18) 0.0126(15) 0.4946(7) 0.085(4) Uani 0.154(3) 1 d D U P I -1
C4_37 C 0.5031(17) -0.0286(16) 0.5394(7) 0.086(4) Uani 0.154(3) 1 d D U P I -1
H4_37 H 0.509590 -0.089011 0.546857 0.103 Uiso 0.154(3) 1 calc R U P I -1
C5_37 C 0.5006(19) 0.0236(16) 0.5767(8) 0.092(5) Uani 0.154(3) 1 d D U P I -1
H5_37 H 0.504114 -0.000855 0.609642 0.110 Uiso 0.154(3) 1 calc R U P I -1
C6_37 C 0.4926(17) 0.1152(16) 0.5610(8) 0.093(5) Uani 0.154(3) 1 d D U P I -1
H6_37 H 0.492072 0.152068 0.583299 0.111 Uiso 0.154(3) 1 calc R U P I -1
F1_37 F 0.4802(13) 0.2285(12) 0.4993(8) 0.115(5) Uani 0.154(3) 1 d D U P I -1
F2_37 F 0.4966(12) -0.0323(13) 0.4592(7) 0.103(5) Uani 0.154(3) 1 d D U P I -1
C1_41 C 1.0376(13) 0.4836(11) -0.0135(7) 0.181(4) Uani 0.5 1 d D U P J -1
C2_41 C 1.0417(15) 0.4973(14) 0.0314(7) 0.188(4) Uani 0.5 1 d D U P J -1
H2_41 H 1.096802 0.486470 0.045320 0.226 Uiso 0.5 1 calc R U P J -1
C3_41 C 0.9585(15) 0.5281(11) 0.0536(7) 0.198(4) Uani 0.5 1 d D U P J -1
C4_41 C 0.8759(16) 0.5379(19) 0.0486(7) 0.183(4) Uani 0.5 1 d D U P J -1
H4_41 H 0.831479 0.543872 0.074006 0.220 Uiso 0.5 1 calc R U P J -1
C5_41 C 0.8606(13) 0.5386(11) -0.0018(7) 0.178(4) Uani 0.5 1 d D U P J -1
H5_41 H 0.802365 0.557053 -0.014932 0.214 Uiso 0.5 1 calc R U P J -1
C6_41 C 0.9542(14) 0.5048(15) -0.0293(7) 0.167(4) Uani 0.5 1 d D U P J -1
H6_41 H 0.953390 0.497784 -0.061848 0.200 Uiso 0.5 1 calc R U P J -1
F1_41 F 1.1164(10) 0.4505(11) -0.0388(6) 0.197(4) Uani 0.5 1 d D U P J -1
F2_41 F 0.9598(12) 0.5485(12) 0.0957(6) 0.285(6) Uani 0.5 1 d D U P J -1


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
Ga3 Al6 2.498(5) . ?
Ga3 Al7 2.508(7) . ?
Ga3 Al8 2.509(9) . ?
Ga3 Ga2 2.7893(14) . ?
Al6 C4_19 2.168(14) . ?
Al6 C3_19 2.188(11) . ?
Al6 C5_19 2.207(12) . ?
Al6 C1_19 2.221(11) . ?
Al6 C2_19 2.221(10) . ?
Al7 C2_21 2.132(14) . ?
Al7 C1_21 2.193(13) . ?
Al7 C3_21 2.223(16) . ?
Al7 C5_21 2.261(15) . ?
Al7 C4_21 2.275(17) . ?
Al8 C1_23 2.082(18) . ?
Al8 C5_23 2.15(2) . ?
Al8 C2_23 2.214(16) . ?
Al8 C4_23 2.26(2) . ?
Al8 C3_23 2.310(17) . ?
Ga1 Al3 2.5152(12) . ?
Ga1 Al1 2.5159(13) . ?
Ga1 Al2 2.5294(12) . ?
Ga1 Ga1 2.8599(9) 2_755 ?
Al1 C2_28 2.193(3) . ?
Al1 C1_28 2.201(3) . ?
Al1 C3_28 2.208(4) . ?
Al1 C4_28 2.225(4) . ?
Al1 C5_28 2.227(3) . ?
Al2 C4_27 2.210(3) . ?
Al2 C1_27 2.212(3) . ?
Al2 C5_27 2.212(3) . ?
Al2 C2_27 2.216(3) . ?
Al2 C3_27 2.222(4) . ?
Al3 C4_24 2.199(3) . ?
Al3 C5_24 2.201(3) . ?
Al3 C3_24 2.220(3) . ?
Al3 C2_24 2.223(3) . ?
Al3 C1_24 2.231(3) . ?
Ga2 Al10 2.506(7) . ?
Ga2 Al11 2.522(9) . ?
Ga2 Al9 2.524(2) . ?
Al9 C1_18 2.200(6) . ?
Al9 C2_18 2.213(6) . ?
Al9 C5_18 2.225(7) . ?
Al9 C3_18 2.225(9) . ?
Al9 C4_18 2.237(9) . ?
Al10 C3_20 2.157(17) . ?
Al10 C4_20 2.173(13) . ?
Al10 C2_20 2.193(15) . ?
Al10 C5_20 2.244(13) . ?
Al10 C1_20 2.267(14) . ?
Al11 C2_22 2.146(16) . ?
Al11 C3_22 2.20(2) . ?
Al11 C1_22 2.233(17) . ?
Al11 C4_22 2.31(2) . ?
Al11 C5_22 2.347(19) . ?
Al4 O1_33 1.63(2) . ?
Al4 O1_14 1.63(2) . ?
Al4 O1_26 1.64(3) . ?
Al4 O1_35 1.70(2) . ?
Al4 O1_8 1.706(4) . ?
Al4 O1_15 1.71(2) . ?
Al4 O1_36 1.72(3) . ?
Al4 O1_7 1.728(9) . ?
Al4 O1_5 1.728(2) . ?
Al4 O1_6 1.747(7) . ?
Al4 O1_17 1.77(2) . ?
Al5 O1_10 1.619(16) . ?
Al5 O1_13 1.654(13) . ?
Al5 O1_2 1.663(4) . ?
Al5 O1_11 1.708(6) . ?
Al5 O1_32 1.72(3) . ?
Al5 O1_3 1.740(8) . ?
Al5 O1_1 1.769(6) . ?
Al5 O1_4 1.776(10) . ?
Al5 O1_12 1.846(7) . ?
O1_1 C1_1 1.356(7) . ?
C1_1 C3_1 1.536(8) . ?
C1_1 C4_1 1.557(8) . ?
C1_1 C2_1 1.564(8) . ?
C2_1 F1_1 1.324(8) . ?
C2_1 F2_1 1.331(8) . ?
C2_1 F3_1 1.343(8) . ?
C3_1 F6_1 1.311(8) . ?
C3_1 F5_1 1.346(7) . ?
C3_1 F4_1 1.349(9) . ?
C4_1 F9_1 1.322(8) . ?
C4_1 F7_1 1.336(8) . ?
C4_1 F8_1 1.342(8) . ?
O1_2 C1_2 1.346(7) . ?
C1_2 C4_2 1.552(8) . ?
C1_2 C3_2 1.553(7) . ?
C1_2 C2_2 1.558(8) . ?
C2_2 F3_2 1.316(8) . ?
C2_2 F2_2 1.336(7) . ?
C2_2 F1_2 1.338(7) . ?
C3_2 F4_2 1.321(7) . ?
C3_2 F5_2 1.331(7) . ?
C3_2 F6_2 1.335(7) . ?
C4_2 F9_2 1.330(9) . ?
C4_2 F8_2 1.332(8) . ?
C4_2 F7_2 1.334(9) . ?
O1_3 C1_3 1.353(7) . ?
C1_3 C3_3 1.530(7) . ?
C1_3 C2_3 1.556(8) . ?
C1_3 C4_3 1.557(8) . ?
C2_3 F3_3 1.330(8) . ?
C2_3 F1_3 1.332(8) . ?
C2_3 F2_3 1.339(7) . ?
C3_3 F4_3 1.334(6) . ?
C3_3 F6_3 1.335(7) . ?
C3_3 F5_3 1.359(8) . ?
C4_3 F9_3 1.306(7) . ?
C4_3 F8_3 1.329(6) . ?
C4_3 F7_3 1.366(8) . ?
O1_4 C1_4 1.348(8) . ?
C1_4 C3_4 1.549(7) . ?
C1_4 C2_4 1.553(8) . ?
C1_4 C4_4 1.555(8) . ?
C2_4 F1_4 1.327(7) . ?
C2_4 F3_4 1.329(7) . ?
C2_4 F2_4 1.335(6) . ?
C3_4 F4_4 1.316(7) . ?
C3_4 F5_4 1.336(8) . ?
C3_4 F6_4 1.336(6) . ?
C4_4 F7_4 1.322(8) . ?
C4_4 F9_4 1.325(8) . ?
C4_4 F8_4 1.341(8) . ?
O1_5 C1_5 1.356(4) . ?
C1_5 C2_5 1.543(5) . ?
C1_5 C3_5 1.551(5) . ?
C1_5 C4_5 1.553(5) . ?
C2_5 F3_5 1.298(5) . ?
C2_5 F1_5 1.352(5) . ?
C2_5 F2_5 1.352(4) . ?
C3_5 F5_5 1.325(5) . ?
C3_5 F4_5 1.328(4) . ?
C3_5 F6_5 1.339(4) . ?
C4_5 F7_5 1.328(5) . ?
C4_5 F8_5 1.331(4) . ?
C4_5 F9_5 1.337(5) . ?
O1_6 C1_6 1.351(5) . ?
C1_6 C2_6 1.545(6) . ?
C1_6 C3_6 1.549(6) . ?
C1_6 C4_6 1.557(6) . ?
C2_6 F1_6 1.324(5) . ?
C2_6 F2_6 1.335(7) . ?
C2_6 F3_6 1.350(6) . ?
C3_6 F4_6 1.325(6) . ?
C3_6 F5_6 1.335(6) . ?
C3_6 F6_6 1.357(7) . ?
C4_6 F7_6 1.327(5) . ?
C4_6 F9_6 1.327(6) . ?
C4_6 F8_6 1.353(6) . ?
O1_7 C1_7 1.348(7) . ?
C1_7 C2_7 1.551(7) . ?
C1_7 C4_7 1.551(7) . ?
C1_7 C3_7 1.560(7) . ?
C2_7 F3_7 1.330(7) . ?
C2_7 F1_7 1.332(7) . ?
C2_7 F2_7 1.340(7) . ?
C3_7 F4_7 1.328(8) . ?
C3_7 F5_7 1.336(7) . ?
C3_7 F6_7 1.342(7) . ?
C4_7 F7_7 1.328(7) . ?
C4_7 F9_7 1.336(7) . ?
C4_7 F8_7 1.340(7) . ?
O1_8 C1_8 1.348(5) . ?
C1_8 C3_8 1.527(5) . ?
C1_8 C4_8 1.529(6) . ?
C1_8 C2_8 1.554(6) . ?
C2_8 F3_8 1.309(6) . ?
C2_8 F1_8 1.337(5) . ?
C2_8 F2_8 1.344(5) . ?
C3_8 F6_8 1.337(5) . ?
C3_8 F5_8 1.342(6) . ?
C3_8 F4_8 1.354(6) . ?
C4_8 F9_8 1.320(5) . ?
C4_8 F8_8 1.327(5) . ?
C4_8 F7_8 1.403(6) . ?
O1_10 C1_10 1.352(12) . ?
C1_10 C3_10 1.531(11) . ?
C1_10 C2_10 1.543(10) . ?
C1_10 C4_10 1.554(10) . ?
C2_10 F3_10 1.318(10) . ?
C2_10 F1_10 1.332(11) . ?
C2_10 F2_10 1.340(8) . ?
C3_10 F5_10 1.330(11) . ?
C3_10 F6_10 1.331(11) . ?
C3_10 F4_10 1.333(11) . ?
C4_10 F8_10 1.321(10) . ?
C4_10 F9_10 1.325(10) . ?
C4_10 F7_10 1.345(10) . ?
O1_11 C1_11 1.363(11) . ?
C1_11 C4_11 1.540(11) . ?
C1_11 C2_11 1.542(11) . ?
C1_11 C3_11 1.555(11) . ?
C2_11 F3_11 1.324(10) . ?
C2_11 F1_11 1.332(11) . ?
C2_11 F2_11 1.340(10) . ?
C3_11 F6_11 1.322(11) . ?
C3_11 F4_11 1.340(12) . ?
C3_11 F5_11 1.346(11) . ?
C4_11 F8_11 1.329(10) . ?
C4_11 F9_11 1.334(10) . ?
C4_11 F7_11 1.354(10) . ?
O1_12 C1_12 1.350(11) . ?
C1_12 C4_12 1.545(11) . ?
C1_12 C3_12 1.551(11) . ?
C1_12 C2_12 1.554(11) . ?
C2_12 F3_12 1.324(10) . ?
C2_12 F2_12 1.328(10) . ?
C2_12 F1_12 1.335(10) . ?
C3_12 F5_12 1.325(12) . ?
C3_12 F6_12 1.325(12) . ?
C3_12 F4_12 1.329(12) . ?
C4_12 F9_12 1.322(12) . ?
C4_12 F7_12 1.339(11) . ?
C4_12 F8_12 1.343(11) . ?
O1_13 C1_13 1.356(11) . ?
C1_13 C3_13 1.541(10) . ?
C1_13 C2_13 1.545(11) . ?
C1_13 C4_13 1.554(10) . ?
C2_13 F1_13 1.325(11) . ?
C2_13 F3_13 1.327(10) . ?
C2_13 F2_13 1.339(10) . ?
C3_13 F4_13 1.330(10) . ?
C3_13 F6_13 1.344(9) . ?
C3_13 F5_13 1.352(11) . ?
C4_13 F9_13 1.317(10) . ?
C4_13 F8_13 1.319(9) . ?
C4_13 F7_13 1.344(10) . ?
O1_14 C1_14 1.353(13) . ?
C1_14 C2_14 1.544(12) . ?
C1_14 C4_14 1.552(12) . ?
C1_14 C3_14 1.560(12) . ?
C2_14 F1_14 1.328(12) . ?
C2_14 F3_14 1.330(13) . ?
C2_14 F2_14 1.340(13) . ?
C3_14 F6_14 1.328(13) . ?
C3_14 F4_14 1.332(12) . ?
C3_14 F5_14 1.341(12) . ?
C4_14 F7_14 1.329(12) . ?
C4_14 F9_14 1.332(12) . ?
C4_14 F8_14 1.335(13) . ?
O1_15 C1_15 1.355(13) . ?
C1_15 C3_15 1.545(12) . ?
C1_15 C2_15 1.551(12) . ?
C1_15 C4_15 1.563(12) . ?
C2_15 F2_15 1.339(13) . ?
C2_15 F3_15 1.343(13) . ?
C2_15 F1_15 1.344(13) . ?
C3_15 F5_15 1.333(12) . ?
C3_15 F4_15 1.335(12) . ?
C3_15 F6_15 1.346(13) . ?
C4_15 F8_15 1.323(12) . ?
C4_15 F9_15 1.327(12) . ?
C4_15 F7_15 1.344(12) . ?
C1_18 C5_18 1.414(9) . ?
C1_18 C2_18 1.429(8) . ?
C1_18 C10_18 1.484(9) . ?
C2_18 C3_18 1.423(9) . ?
C2_18 C9_18 1.493(9) . ?
C3_18 C4_18 1.421(9) . ?
C3_18 C8_18 1.498(10) . ?
C4_18 C5_18 1.414(10) . ?
C4_18 C7_18 1.507(10) . ?
C5_18 C6_18 1.516(9) . ?
C6_18 H6A_18 0.9800 . ?
C6_18 H6B_18 0.9800 . ?
C6_18 H6C_18 0.9800 . ?
C7_18 H7A_18 0.9800 . ?
C7_18 H7B_18 0.9800 . ?
C7_18 H7C_18 0.9800 . ?
C8_18 H8A_18 0.9800 . ?
C8_18 H8B_18 0.9800 . ?
C8_18 H8C_18 0.9800 . ?
C9_18 H9A_18 0.9800 . ?
C9_18 H9B_18 0.9800 . ?
C9_18 H9C_18 0.9800 . ?
C10_18 H10A_18 0.9800 . ?
C10_18 H10B_18 0.9800 . ?
C10_18 H10C_18 0.9800 . ?
C1_19 C2_19 1.416(10) . ?
C1_19 C5_19 1.421(10) . ?
C1_19 C10_19 1.512(10) . ?
C2_19 C3_19 1.422(9) . ?
C2_19 C9_19 1.498(10) . ?
C3_19 C4_19 1.434(9) . ?
C3_19 C8_19 1.502(10) . ?
C4_19 C5_19 1.425(10) . ?
C4_19 C7_19 1.515(10) . ?
C5_19 C6_19 1.517(10) . ?
C6_19 H6A_19 0.9800 . ?
C6_19 H6B_19 0.9800 . ?
C6_19 H6C_19 0.9800 . ?
C7_19 H7A_19 0.9800 . ?
C7_19 H7B_19 0.9800 . ?
C7_19 H7C_19 0.9800 . ?
C8_19 H8A_19 0.9800 . ?
C8_19 H8B_19 0.9800 . ?
C8_19 H8C_19 0.9800 . ?
C9_19 H9A_19 0.9800 . ?
C9_19 H9B_19 0.9800 . ?
C9_19 H9C_19 0.9800 . ?
C10_19 H10A_19 0.9800 . ?
C10_19 H10B_19 0.9800 . ?
C10_19 H10C_19 0.9800 . ?
C1_20 C2_20 1.400(11) . ?
C1_20 C5_20 1.430(10) . ?
C1_20 C10_20 1.489(11) . ?
C2_20 C3_20 1.440(10) . ?
C2_20 C9_20 1.505(10) . ?
C3_20 C4_20 1.424(9) . ?
C3_20 C8_20 1.479(10) . ?
C4_20 C5_20 1.400(9) . ?
C4_20 C7_20 1.497(9) . ?
C5_20 C6_20 1.501(9) . ?
C6_20 H6A_20 0.9800 . ?
C6_20 H6B_20 0.9800 . ?
C6_20 H6C_20 0.9800 . ?
C7_20 H7A_20 0.9800 . ?
C7_20 H7B_20 0.9800 . ?
C7_20 H7C_20 0.9800 . ?
C8_20 H8A_20 0.9800 . ?
C8_20 H8B_20 0.9800 . ?
C8_20 H8C_20 0.9800 . ?
C9_20 H9A_20 0.9800 . ?
C9_20 H9B_20 0.9800 . ?
C9_20 H9C_20 0.9800 . ?
C10_20 H10A_20 0.9800 . ?
C10_20 H10B_20 0.9800 . ?
C10_20 H10C_20 0.9800 . ?
C1_21 C5_21 1.403(11) . ?
C1_21 C2_21 1.435(10) . ?
C1_21 C10_21 1.510(11) . ?
C2_21 C3_21 1.406(9) . ?
C2_21 C9_21 1.474(10) . ?
C3_21 C4_21 1.413(10) . ?
C3_21 C8_21 1.509(10) . ?
C4_21 C5_21 1.417(11) . ?
C4_21 C7_21 1.480(11) . ?
C5_21 C6_21 1.510(11) . ?
C6_21 H6A_21 0.9800 . ?
C6_21 H6B_21 0.9800 . ?
C6_21 H6C_21 0.9800 . ?
C7_21 H7A_21 0.9800 . ?
C7_21 H7B_21 0.9800 . ?
C7_21 H7C_21 0.9800 . ?
C8_21 H8A_21 0.9800 . ?
C8_21 H8B_21 0.9800 . ?
C8_21 H8C_21 0.9800 . ?
C9_21 H9A_21 0.9800 . ?
C9_21 H9B_21 0.9800 . ?
C9_21 H9C_21 0.9800 . ?
C10_21 H10A_21 0.9800 . ?
C10_21 H10B_21 0.9800 . ?
C10_21 H10C_21 0.9800 . ?
C1_22 C5_22 1.414(10) . ?
C1_22 C2_22 1.420(10) . ?
C1_22 C10_22 1.510(10) . ?
C2_22 C3_22 1.422(9) . ?
C2_22 C9_22 1.506(10) . ?
C3_22 C4_22 1.414(10) . ?
C3_22 C8_22 1.508(10) . ?
C4_22 C5_22 1.417(10) . ?
C4_22 C7_22 1.514(10) . ?
C5_22 C6_22 1.498(11) . ?
C6_22 H6A_22 0.9800 . ?
C6_22 H6B_22 0.9800 . ?
C6_22 H6C_22 0.9800 . ?
C7_22 H7A_22 0.9800 . ?
C7_22 H7B_22 0.9800 . ?
C7_22 H7C_22 0.9800 . ?
C8_22 H8A_22 0.9800 . ?
C8_22 H8B_22 0.9800 . ?
C8_22 H8C_22 0.9800 . ?
C9_22 H9A_22 0.9800 . ?
C9_22 H9B_22 0.9800 . ?
C9_22 H9C_22 0.9800 . ?
C10_22 H10A_22 0.9800 . ?
C10_22 H10B_22 0.9800 . ?
C10_22 H10C_22 0.9800 . ?
C1_23 C2_23 1.407(9) . ?
C1_23 C5_23 1.423(10) . ?
C1_23 C10_23 1.501(10) . ?
C2_23 C3_23 1.418(10) . ?
C2_23 C9_23 1.515(10) . ?
C3_23 C4_23 1.423(10) . ?
C3_23 C8_23 1.498(10) . ?
C4_23 C5_23 1.408(10) . ?
C4_23 C7_23 1.512(10) . ?
C5_23 C6_23 1.516(11) . ?
C6_23 H6A_23 0.9800 . ?
C6_23 H6B_23 0.9800 . ?
C6_23 H6C_23 0.9800 . ?
C7_23 H7A_23 0.9800 . ?
C7_23 H7B_23 0.9800 . ?
C7_23 H7C_23 0.9800 . ?
C8_23 H8A_23 0.9800 . ?
C8_23 H8B_23 0.9800 . ?
C8_23 H8C_23 0.9800 . ?
C9_23 H9A_23 0.9800 . ?
C9_23 H9B_23 0.9800 . ?
C9_23 H9C_23 0.9800 . ?
C10_23 H10A_23 0.9800 . ?
C10_23 H10B_23 0.9800 . ?
C10_23 H10C_23 0.9800 . ?
O1_17 C1_17 1.361(13) . ?
C1_17 C3_17 1.533(12) . ?
C1_17 C4_17 1.545(12) . ?
C1_17 C2_17 1.552(12) . ?
C2_17 F3_17 1.324(13) . ?
C2_17 F2_17 1.350(13) . ?
C2_17 F1_17 1.360(13) . ?
C3_17 F4_17 1.333(13) . ?
C3_17 F6_17 1.345(13) . ?
C3_17 F5_17 1.379(13) . ?
C4_17 F8_17 1.329(13) . ?
C4_17 F9_17 1.336(13) . ?
C4_17 F7_17 1.348(13) . ?
O1_26 C1_26 1.348(14) . ?
C1_26 C4_26 1.537(13) . ?
C1_26 C2_26 1.547(13) . ?
C1_26 C3_26 1.563(13) . ?
C2_26 F1_26 1.326(14) . ?
C2_26 F2_26 1.330(14) . ?
C2_26 F3_26 1.351(14) . ?
C3_26 F6_26 1.337(14) . ?
C3_26 F4_26 1.338(14) . ?
C3_26 F5_26 1.346(14) . ?
C4_26 F9_26 1.329(14) . ?
C4_26 F8_26 1.337(14) . ?
C4_26 F7_26 1.346(14) . ?
C1_24 C2_24 1.410(4) . ?
C1_24 C5_24 1.427(4) . ?
C1_24 C10_24 1.490(4) . ?
C2_24 C3_24 1.418(4) . ?
C2_24 C9_24 1.505(4) . ?
C3_24 C4_24 1.408(4) . ?
C3_24 C8_24 1.510(4) . ?
C4_24 C5_24 1.428(4) . ?
C4_24 C7_24 1.507(4) . ?
C5_24 C6_24 1.499(4) . ?
C6_24 H6A_24 0.9800 . ?
C6_24 H6B_24 0.9800 . ?
C6_24 H6C_24 0.9800 . ?
C7_24 H7A_24 0.9800 . ?
C7_24 H7B_24 0.9800 . ?
C7_24 H7C_24 0.9800 . ?
C8_24 H8A_24 0.9800 . ?
C8_24 H8B_24 0.9800 . ?
C8_24 H8C_24 0.9800 . ?
C9_24 H9A_24 0.9800 . ?
C9_24 H9B_24 0.9800 . ?
C9_24 H9C_24 0.9800 . ?
C10_24 H10A_24 0.9800 . ?
C10_24 H10B_24 0.9800 . ?
C10_24 H10C_24 0.9800 . ?
C1_27 C5_27 1.408(5) . ?
C1_27 C2_27 1.419(5) . ?
C1_27 C10_27 1.493(5) . ?
C2_27 C3_27 1.404(5) . ?
C2_27 C9_27 1.504(5) . ?
C3_27 C4_27 1.447(5) . ?
C3_27 C8_27 1.486(5) . ?
C4_27 C5_27 1.420(5) . ?
C4_27 C7_27 1.503(5) . ?
C5_27 C6_27 1.509(5) . ?
C6_27 H6A_27 0.9800 . ?
C6_27 H6B_27 0.9800 . ?
C6_27 H6C_27 0.9800 . ?
C7_27 H7A_27 0.9800 . ?
C7_27 H7B_27 0.9800 . ?
C7_27 H7C_27 0.9800 . ?
C8_27 H8A_27 0.9800 . ?
C8_27 H8B_27 0.9800 . ?
C8_27 H8C_27 0.9800 . ?
C9_27 H9A_27 0.9800 . ?
C9_27 H9B_27 0.9800 . ?
C9_27 H9C_27 0.9800 . ?
C10_27 H10A_27 0.9800 . ?
C10_27 H10B_27 0.9800 . ?
C10_27 H10C_27 0.9800 . ?
C1_28 C2_28 1.421(5) . ?
C1_28 C5_28 1.423(5) . ?
C1_28 C10_28 1.502(5) . ?
C2_28 C3_28 1.426(5) . ?
C2_28 C9_28 1.503(5) . ?
C3_28 C4_28 1.415(5) . ?
C3_28 C8_28 1.507(5) . ?
C4_28 C5_28 1.415(5) . ?
C4_28 C7_28 1.508(5) . ?
C5_28 C6_28 1.503(5) . ?
C6_28 H6A_28 0.9800 . ?
C6_28 H6B_28 0.9800 . ?
C6_28 H6C_28 0.9800 . ?
C7_28 H7A_28 0.9800 . ?
C7_28 H7B_28 0.9800 . ?
C7_28 H7C_28 0.9800 . ?
C8_28 H8A_28 0.9800 . ?
C8_28 H8B_28 0.9800 . ?
C8_28 H8C_28 0.9800 . ?
C9_28 H9A_28 0.9800 . ?
C9_28 H9B_28 0.9800 . ?
C9_28 H9C_28 0.9800 . ?
C10_28 H10A_28 0.9800 . ?
C10_28 H10B_28 0.9800 . ?
C10_28 H10C_28 0.9800 . ?
C1_30 C6_30 1.343(10) . ?
C1_30 C2_30 1.363(11) . ?
C1_30 F1_30 1.381(10) . ?
C2_30 C3_30 1.342(10) . ?
C2_30 H2_30 0.9500 . ?
C3_30 C4_30 1.340(10) . ?
C3_30 F2_30 1.353(9) . ?
C4_30 C5_30 1.422(11) . ?
C4_30 H4_30 0.9500 . ?
C5_30 C6_30 1.420(11) . ?
C5_30 H5_30 0.9500 . ?
C6_30 H6_30 0.9500 . ?
C1_16 C6_16 1.267(11) . ?
C1_16 C2_16 1.298(12) . ?
C1_16 F1_16 1.304(11) . ?
C2_16 C3_16 1.294(12) . ?
C2_16 H2_16 0.9500 . ?
C3_16 C4_16 1.317(12) . ?
C3_16 F2_16 1.329(12) . ?
C4_16 C5_16 1.488(13) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.515(13) . ?
C5_16 H5_16 0.9500 . ?
C6_16 H6_16 0.9500 . ?
C1_31 C6_31 1.339(13) . ?
C1_31 F1_31 1.346(12) . ?
C1_31 C2_31 1.355(13) . ?
C2_31 C3_31 1.357(13) . ?
C2_31 H2_31 0.9500 . ?
C3_31 C4_31 1.319(14) . ?
C3_31 F2_31 1.341(13) . ?
C4_31 C5_31 1.456(14) . ?
C4_31 H4_31 0.9500 . ?
C5_31 C6_31 1.452(13) . ?
C5_31 H5_31 0.9500 . ?
C6_31 H6_31 0.9500 . ?
O1_32 C1_32 1.354(14) . ?
C1_32 C3_32 1.545(12) . ?
C1_32 C2_32 1.548(13) . ?
C1_32 C4_32 1.553(13) . ?
C2_32 F2_32 1.332(14) . ?
C2_32 F3_32 1.333(13) . ?
C2_32 F1_32 1.337(13) . ?
C3_32 F5_32 1.327(13) . ?
C3_32 F6_32 1.335(13) . ?
C3_32 F4_32 1.339(13) . ?
C4_32 F7_32 1.331(13) . ?
C4_32 F9_32 1.332(13) . ?
C4_32 F8_32 1.337(14) . ?
O1_33 C1_33 1.358(14) . ?
C1_33 C2_33 1.537(13) . ?
C1_33 C3_33 1.543(13) . ?
C1_33 C4_33 1.556(13) . ?
C2_33 F3_33 1.326(13) . ?
C2_33 F1_33 1.331(13) . ?
C2_33 F2_33 1.340(14) . ?
C3_33 F4_33 1.338(14) . ?
C3_33 F6_33 1.340(13) . ?
C3_33 F5_33 1.341(14) . ?
C4_33 F9_33 1.316(14) . ?
C4_33 F8_33 1.322(14) . ?
C4_33 F7_33 1.332(14) . ?
O1_35 C1_35 1.359(14) . ?
C1_35 C2_35 1.544(12) . ?
C1_35 C3_35 1.551(13) . ?
C1_35 C4_35 1.555(13) . ?
C2_35 F3_35 1.333(13) . ?
C2_35 F1_35 1.335(13) . ?
C2_35 F2_35 1.335(13) . ?
C3_35 F5_35 1.329(14) . ?
C3_35 F6_35 1.331(14) . ?
C3_35 F4_35 1.335(14) . ?
C4_35 F9_35 1.330(14) . ?
C4_35 F8_35 1.332(13) . ?
C4_35 F7_35 1.334(14) . ?
O1_36 C1_36 1.344(14) . ?
C1_36 C4_36 1.544(13) . ?
C1_36 C2_36 1.550(13) . ?
C1_36 C3_36 1.556(13) . ?
C2_36 F3_36 1.329(14) . ?
C2_36 F1_36 1.334(14) . ?
C2_36 F2_36 1.344(14) . ?
C3_36 F4_36 1.334(14) . ?
C3_36 F6_36 1.335(14) . ?
C3_36 F5_36 1.346(14) . ?
C4_36 F9_36 1.332(14) . ?
C4_36 F7_36 1.333(14) . ?
C4_36 F8_36 1.338(14) . ?
C1_37 C6_37 1.327(15) . ?
C1_37 C2_37 1.335(15) . ?
C1_37 F1_37 1.346(14) . ?
C2_37 C3_37 1.340(15) . ?
C2_37 H2_37 0.9500 . ?
C3_37 C4_37 1.327(15) . ?
C3_37 F2_37 1.344(15) . ?
C4_37 C5_37 1.462(16) . ?
C4_37 H4_37 0.9500 . ?
C5_37 C6_37 1.464(15) . ?
C5_37 H5_37 0.9500 . ?
C6_37 H6_37 0.9500 . ?
C1_41 F1_41 1.315(13) . ?
C1_41 C2_41 1.344(14) . ?
C1_41 C6_41 1.346(14) . ?
C2_41 C3_41 1.330(14) . ?
C2_41 H2_41 0.9500 . ?
C3_41 F2_41 1.299(14) . ?
C3_41 C4_41 1.308(15) . ?
C4_41 C5_41 1.472(15) . ?
C4_41 H4_41 0.9500 . ?
C5_41 C6_41 1.527(14) . ?
C5_41 H5_41 0.9500 . ?
C6_41 H6_41 0.9500 . ?

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
Al6 Ga3 Al7 75.48(13) . . ?
Al6 Ga3 Al8 74.02(13) . . ?
Al7 Ga3 Al8 75.9(3) . . ?
Al6 Ga3 Ga2 137.13(9) . . ?
Al7 Ga3 Ga2 122.21(16) . . ?
Al8 Ga3 Ga2 144.23(15) . . ?
C4_19 Al6 C3_19 38.4(3) . . ?
C4_19 Al6 C5_19 38.0(3) . . ?
C3_19 Al6 C5_19 62.9(4) . . ?
C4_19 Al6 C1_19 63.6(4) . . ?
C3_19 Al6 C1_19 62.6(3) . . ?
C5_19 Al6 C1_19 37.4(3) . . ?
C4_19 Al6 C2_19 63.8(4) . . ?
C3_19 Al6 C2_19 37.6(3) . . ?
C5_19 Al6 C2_19 62.6(4) . . ?
C1_19 Al6 C2_19 37.2(3) . . ?
C4_19 Al6 Ga3 160.1(3) . . ?
C3_19 Al6 Ga3 160.9(3) . . ?
C5_19 Al6 Ga3 133.5(3) . . ?
C1_19 Al6 Ga3 122.2(3) . . ?
C2_19 Al6 Ga3 133.5(3) . . ?
C2_21 Al7 C1_21 38.7(3) . . ?
C2_21 Al7 C3_21 37.6(3) . . ?
C1_21 Al7 C3_21 63.6(4) . . ?
C2_21 Al7 C5_21 61.5(4) . . ?
C1_21 Al7 C5_21 36.7(3) . . ?
C3_21 Al7 C5_21 60.9(4) . . ?
C2_21 Al7 C4_21 62.0(5) . . ?
C1_21 Al7 C4_21 62.6(5) . . ?
C3_21 Al7 C4_21 36.6(4) . . ?
C5_21 Al7 C4_21 36.4(3) . . ?
C2_21 Al7 Ga3 136.5(4) . . ?
C1_21 Al7 Ga3 117.7(4) . . ?
C3_21 Al7 Ga3 169.5(4) . . ?
C5_21 Al7 Ga3 127.0(4) . . ?
C4_21 Al7 Ga3 153.9(4) . . ?
C1_23 Al8 C5_23 39.3(4) . . ?
C1_23 Al8 C2_23 38.1(4) . . ?
C5_23 Al8 C2_23 63.4(5) . . ?
C1_23 Al8 C4_23 63.4(5) . . ?
C5_23 Al8 C4_23 37.1(4) . . ?
C2_23 Al8 C4_23 61.8(5) . . ?
C1_23 Al8 C3_23 62.4(5) . . ?
C5_23 Al8 C3_23 61.7(5) . . ?
C2_23 Al8 C3_23 36.5(3) . . ?
C4_23 Al8 C3_23 36.3(4) . . ?
C1_23 Al8 Ga3 133.4(4) . . ?
C5_23 Al8 Ga3 114.7(5) . . ?
C2_23 Al8 Ga3 169.0(4) . . ?
C4_23 Al8 Ga3 124.1(5) . . ?
C3_23 Al8 Ga3 153.7(5) . . ?
Al3 Ga1 Al1 75.64(3) . . ?
Al3 Ga1 Al2 74.76(3) . . ?
Al1 Ga1 Al2 75.01(4) . . ?
Al3 Ga1 Ga1 130.13(3) . 2_755 ?
Al1 Ga1 Ga1 140.82(3) . 2_755 ?
Al2 Ga1 Ga1 134.28(3) . 2_755 ?
C2_28 Al1 C1_28 37.73(13) . . ?
C2_28 Al1 C3_28 37.83(14) . . ?
C1_28 Al1 C3_28 62.88(14) . . ?
C2_28 Al1 C4_28 62.72(14) . . ?
C1_28 Al1 C4_28 62.55(14) . . ?
C3_28 Al1 C4_28 37.23(13) . . ?
C2_28 Al1 C5_28 62.69(13) . . ?
C1_28 Al1 C5_28 37.50(13) . . ?
C3_28 Al1 C5_28 62.26(13) . . ?
C4_28 Al1 C5_28 37.06(13) . . ?
C2_28 Al1 Ga1 160.78(10) . . ?
C1_28 Al1 Ga1 161.48(10) . . ?
C3_28 Al1 Ga1 131.01(10) . . ?
C4_28 Al1 Ga1 119.19(10) . . ?
C5_28 Al1 Ga1 131.76(10) . . ?
C4_27 Al2 C1_27 61.93(14) . . ?
C4_27 Al2 C5_27 37.47(14) . . ?
C1_27 Al2 C5_27 37.11(12) . . ?
C4_27 Al2 C2_27 62.25(13) . . ?
C1_27 Al2 C2_27 37.39(12) . . ?
C5_27 Al2 C2_27 62.63(13) . . ?
C4_27 Al2 C3_27 38.12(14) . . ?
C1_27 Al2 C3_27 62.30(14) . . ?
C5_27 Al2 C3_27 63.31(14) . . ?
C2_27 Al2 C3_27 36.88(13) . . ?
C4_27 Al2 Ga1 116.55(11) . . ?
C1_27 Al2 Ga1 164.22(10) . . ?
C5_27 Al2 Ga1 131.52(10) . . ?
C2_27 Al2 Ga1 157.90(10) . . ?
C3_27 Al2 Ga1 127.47(11) . . ?
C4_24 Al3 C5_24 37.89(12) . . ?
C4_24 Al3 C3_24 37.15(10) . . ?
C5_24 Al3 C3_24 62.38(11) . . ?
C4_24 Al3 C2_24 62.32(10) . . ?
C5_24 Al3 C2_24 62.12(10) . . ?
C3_24 Al3 C2_24 37.23(9) . . ?
C4_24 Al3 C1_24 62.94(11) . . ?
C5_24 Al3 C1_24 37.55(11) . . ?
C3_24 Al3 C1_24 62.26(10) . . ?
C2_24 Al3 C1_24 36.92(10) . . ?
C4_24 Al3 Ga1 163.79(9) . . ?
C5_24 Al3 Ga1 158.28(10) . . ?
C3_24 Al3 Ga1 132.98(8) . . ?
C2_24 Al3 Ga1 118.57(8) . . ?
C1_24 Al3 Ga1 128.70(8) . . ?
Al10 Ga2 Al11 75.8(3) . . ?
Al10 Ga2 Al9 76.14(11) . . ?
Al11 Ga2 Al9 76.98(12) . . ?
Al10 Ga2 Ga3 118.13(15) . . ?
Al11 Ga2 Ga3 138.53(14) . . ?
Al9 Ga2 Ga3 142.28(8) . . ?
C1_18 Al9 C2_18 37.8(2) . . ?
C1_18 Al9 C5_18 37.3(2) . . ?
C2_18 Al9 C5_18 62.8(2) . . ?
C1_18 Al9 C3_18 62.4(3) . . ?
C2_18 Al9 C3_18 37.4(2) . . ?
C5_18 Al9 C3_18 62.2(3) . . ?
C1_18 Al9 C4_18 62.0(3) . . ?
C2_18 Al9 C4_18 62.4(3) . . ?
C5_18 Al9 C4_18 36.9(3) . . ?
C3_18 Al9 C4_18 37.1(3) . . ?
C1_18 Al9 Ga2 166.3(2) . . ?
C2_18 Al9 Ga2 152.6(2) . . ?
C5_18 Al9 Ga2 130.3(2) . . ?
C3_18 Al9 Ga2 121.0(3) . . ?
C4_18 Al9 Ga2 111.7(3) . . ?
C3_20 Al10 C4_20 38.4(3) . . ?
C3_20 Al10 C2_20 38.7(4) . . ?
C4_20 Al10 C2_20 63.4(4) . . ?
C3_20 Al10 C5_20 62.6(4) . . ?
C4_20 Al10 C5_20 36.9(3) . . ?
C2_20 Al10 C5_20 61.5(4) . . ?
C3_20 Al10 C1_20 63.2(5) . . ?
C4_20 Al10 C1_20 62.7(4) . . ?
C2_20 Al10 C1_20 36.5(4) . . ?
C5_20 Al10 C1_20 37.0(3) . . ?
C3_20 Al10 Ga2 160.4(4) . . ?
C4_20 Al10 Ga2 130.0(4) . . ?
C2_20 Al10 Ga2 160.9(4) . . ?
C5_20 Al10 Ga2 119.0(4) . . ?
C1_20 Al10 Ga2 131.3(4) . . ?
C2_22 Al11 C3_22 38.2(4) . . ?
C2_22 Al11 C1_22 37.8(4) . . ?
C3_22 Al11 C1_22 62.4(5) . . ?
C2_22 Al11 C4_22 61.8(5) . . ?
C3_22 Al11 C4_22 36.5(4) . . ?
C1_22 Al11 C4_22 60.3(5) . . ?
C2_22 Al11 C5_22 61.4(5) . . ?
C3_22 Al11 C5_22 60.7(5) . . ?
C1_22 Al11 C5_22 35.9(4) . . ?
C4_22 Al11 C5_22 35.4(3) . . ?
C2_22 Al11 Ga2 159.8(5) . . ?
C3_22 Al11 Ga2 124.8(5) . . ?
C1_22 Al11 Ga2 158.5(4) . . ?
C4_22 Al11 Ga2 111.7(5) . . ?
C5_22 Al11 Ga2 125.8(4) . . ?
O1_33 Al4 O1_14 116.0(15) . . ?
O1_26 Al4 O1_35 101(2) . . ?
O1_33 Al4 O1_15 97.4(13) . . ?
O1_14 Al4 O1_15 101.9(15) . . ?
O1_8 Al4 O1_7 109.9(4) . . ?
O1_8 Al4 O1_5 105.9(2) . . ?
O1_7 Al4 O1_5 111.1(4) . . ?
O1_8 Al4 O1_6 111.8(4) . . ?
O1_7 Al4 O1_6 108.7(4) . . ?
O1_5 Al4 O1_6 109.4(3) . . ?
O1_33 Al4 O1_17 115.0(14) . . ?
O1_14 Al4 O1_17 119.7(15) . . ?
O1_15 Al4 O1_17 101.3(13) . . ?
O1_10 Al5 O1_13 113.0(10) . . ?
O1_10 Al5 O1_11 114.3(10) . . ?
O1_13 Al5 O1_11 114.0(6) . . ?
O1_2 Al5 O1_3 116.7(4) . . ?
O1_2 Al5 O1_1 110.6(3) . . ?
O1_3 Al5 O1_1 104.6(4) . . ?
O1_2 Al5 O1_4 109.3(4) . . ?
O1_3 Al5 O1_4 106.1(5) . . ?
O1_1 Al5 O1_4 109.1(6) . . ?
O1_10 Al5 O1_12 107.7(9) . . ?
O1_13 Al5 O1_12 102.7(8) . . ?
O1_11 Al5 O1_12 103.9(4) . . ?
C1_1 O1_1 Al5 144.4(5) . . ?
O1_1 C1_1 C3_1 112.7(6) . . ?
O1_1 C1_1 C4_1 110.4(6) . . ?
C3_1 C1_1 C4_1 109.6(6) . . ?
O1_1 C1_1 C2_1 107.0(6) . . ?
C3_1 C1_1 C2_1 109.2(6) . . ?
C4_1 C1_1 C2_1 107.7(6) . . ?
F1_1 C2_1 F2_1 108.2(7) . . ?
F1_1 C2_1 F3_1 109.1(8) . . ?
F2_1 C2_1 F3_1 107.6(6) . . ?
F1_1 C2_1 C1_1 109.2(7) . . ?
F2_1 C2_1 C1_1 112.8(7) . . ?
F3_1 C2_1 C1_1 109.9(5) . . ?
F6_1 C3_1 F5_1 104.9(6) . . ?
F6_1 C3_1 F4_1 109.7(8) . . ?
F5_1 C3_1 F4_1 106.9(8) . . ?
F6_1 C3_1 C1_1 114.5(6) . . ?
F5_1 C3_1 C1_1 110.9(6) . . ?
F4_1 C3_1 C1_1 109.7(7) . . ?
F9_1 C4_1 F7_1 108.2(6) . . ?
F9_1 C4_1 F8_1 108.2(7) . . ?
F7_1 C4_1 F8_1 107.6(7) . . ?
F9_1 C4_1 C1_1 110.8(6) . . ?
F7_1 C4_1 C1_1 110.1(6) . . ?
F8_1 C4_1 C1_1 111.8(6) . . ?
C1_2 O1_2 Al5 146.6(4) . . ?
O1_2 C1_2 C4_2 110.6(5) . . ?
O1_2 C1_2 C3_2 110.5(5) . . ?
C4_2 C1_2 C3_2 110.0(6) . . ?
O1_2 C1_2 C2_2 107.0(5) . . ?
C4_2 C1_2 C2_2 110.2(6) . . ?
C3_2 C1_2 C2_2 108.6(5) . . ?
F3_2 C2_2 F2_2 109.2(7) . . ?
F3_2 C2_2 F1_2 106.9(6) . . ?
F2_2 C2_2 F1_2 106.8(5) . . ?
F3_2 C2_2 C1_2 111.4(6) . . ?
F2_2 C2_2 C1_2 112.5(6) . . ?
F1_2 C2_2 C1_2 109.9(5) . . ?
F4_2 C3_2 F5_2 107.6(5) . . ?
F4_2 C3_2 F6_2 107.0(6) . . ?
F5_2 C3_2 F6_2 108.2(5) . . ?
F4_2 C3_2 C1_2 110.2(5) . . ?
F5_2 C3_2 C1_2 111.5(5) . . ?
F6_2 C3_2 C1_2 112.0(5) . . ?
F9_2 C4_2 F8_2 106.9(7) . . ?
F9_2 C4_2 F7_2 107.4(9) . . ?
F8_2 C4_2 F7_2 107.5(7) . . ?
F9_2 C4_2 C1_2 111.5(7) . . ?
F8_2 C4_2 C1_2 111.9(7) . . ?
F7_2 C4_2 C1_2 111.4(7) . . ?
C1_3 O1_3 Al5 147.9(6) . . ?
O1_3 C1_3 C3_3 112.3(6) . . ?
O1_3 C1_3 C2_3 107.2(6) . . ?
C3_3 C1_3 C2_3 110.4(6) . . ?
O1_3 C1_3 C4_3 109.2(6) . . ?
C3_3 C1_3 C4_3 110.1(5) . . ?
C2_3 C1_3 C4_3 107.4(5) . . ?
F3_3 C2_3 F1_3 108.2(6) . . ?
F3_3 C2_3 F2_3 108.3(6) . . ?
F1_3 C2_3 F2_3 108.1(6) . . ?
F3_3 C2_3 C1_3 110.6(5) . . ?
F1_3 C2_3 C1_3 110.6(6) . . ?
F2_3 C2_3 C1_3 111.0(6) . . ?
F4_3 C3_3 F6_3 107.6(5) . . ?
F4_3 C3_3 F5_3 107.5(6) . . ?
F6_3 C3_3 F5_3 108.2(6) . . ?
F4_3 C3_3 C1_3 110.8(5) . . ?
F6_3 C3_3 C1_3 112.7(6) . . ?
F5_3 C3_3 C1_3 109.9(6) . . ?
F9_3 C4_3 F8_3 107.8(5) . . ?
F9_3 C4_3 F7_3 107.5(5) . . ?
F8_3 C4_3 F7_3 107.6(5) . . ?
F9_3 C4_3 C1_3 112.3(5) . . ?
F8_3 C4_3 C1_3 112.4(5) . . ?
F7_3 C4_3 C1_3 109.0(5) . . ?
C1_4 O1_4 Al5 146.9(10) . . ?
O1_4 C1_4 C3_4 111.8(8) . . ?
O1_4 C1_4 C2_4 111.1(7) . . ?
C3_4 C1_4 C2_4 109.2(5) . . ?
O1_4 C1_4 C4_4 106.5(7) . . ?
C3_4 C1_4 C4_4 108.9(5) . . ?
C2_4 C1_4 C4_4 109.2(5) . . ?
F1_4 C2_4 F3_4 106.6(5) . . ?
F1_4 C2_4 F2_4 108.2(5) . . ?
F3_4 C2_4 F2_4 108.7(5) . . ?
F1_4 C2_4 C1_4 111.3(5) . . ?
F3_4 C2_4 C1_4 110.5(5) . . ?
F2_4 C2_4 C1_4 111.3(5) . . ?
F4_4 C3_4 F5_4 108.0(6) . . ?
F4_4 C3_4 F6_4 107.4(5) . . ?
F5_4 C3_4 F6_4 106.2(6) . . ?
F4_4 C3_4 C1_4 111.2(5) . . ?
F5_4 C3_4 C1_4 110.9(5) . . ?
F6_4 C3_4 C1_4 112.9(5) . . ?
F7_4 C4_4 F9_4 108.0(6) . . ?
F7_4 C4_4 F8_4 108.3(6) . . ?
F9_4 C4_4 F8_4 107.7(6) . . ?
F7_4 C4_4 C1_4 111.3(6) . . ?
F9_4 C4_4 C1_4 109.6(6) . . ?
F8_4 C4_4 C1_4 111.8(6) . . ?
C1_5 O1_5 Al4 148.0(3) . . ?
O1_5 C1_5 C2_5 107.6(3) . . ?
O1_5 C1_5 C3_5 108.7(3) . . ?
C2_5 C1_5 C3_5 109.8(3) . . ?
O1_5 C1_5 C4_5 112.1(3) . . ?
C2_5 C1_5 C4_5 109.3(3) . . ?
C3_5 C1_5 C4_5 109.4(3) . . ?
F3_5 C2_5 F1_5 108.9(4) . . ?
F3_5 C2_5 F2_5 107.7(4) . . ?
F1_5 C2_5 F2_5 105.3(3) . . ?
F3_5 C2_5 C1_5 112.2(3) . . ?
F1_5 C2_5 C1_5 109.8(3) . . ?
F2_5 C2_5 C1_5 112.7(3) . . ?
F5_5 C3_5 F4_5 107.7(3) . . ?
F5_5 C3_5 F6_5 106.5(3) . . ?
F4_5 C3_5 F6_5 108.0(3) . . ?
F5_5 C3_5 C1_5 111.1(3) . . ?
F4_5 C3_5 C1_5 110.8(3) . . ?
F6_5 C3_5 C1_5 112.6(3) . . ?
F7_5 C4_5 F8_5 107.3(3) . . ?
F7_5 C4_5 F9_5 106.2(4) . . ?
F8_5 C4_5 F9_5 108.8(3) . . ?
F7_5 C4_5 C1_5 111.1(3) . . ?
F8_5 C4_5 C1_5 112.6(3) . . ?
F9_5 C4_5 C1_5 110.6(3) . . ?
C1_6 O1_6 Al4 146.6(7) . . ?
O1_6 C1_6 C2_6 111.8(5) . . ?
O1_6 C1_6 C3_6 110.5(5) . . ?
C2_6 C1_6 C3_6 109.8(4) . . ?
O1_6 C1_6 C4_6 107.4(5) . . ?
C2_6 C1_6 C4_6 108.6(4) . . ?
C3_6 C1_6 C4_6 108.7(4) . . ?
F1_6 C2_6 F2_6 107.3(5) . . ?
F1_6 C2_6 F3_6 108.1(4) . . ?
F2_6 C2_6 F3_6 106.2(5) . . ?
F1_6 C2_6 C1_6 110.9(4) . . ?
F2_6 C2_6 C1_6 114.3(5) . . ?
F3_6 C2_6 C1_6 109.8(4) . . ?
F4_6 C3_6 F5_6 108.6(5) . . ?
F4_6 C3_6 F6_6 106.9(5) . . ?
F5_6 C3_6 F6_6 108.1(5) . . ?
F4_6 C3_6 C1_6 111.2(4) . . ?
F5_6 C3_6 C1_6 110.6(4) . . ?
F6_6 C3_6 C1_6 111.4(5) . . ?
F7_6 C4_6 F9_6 108.8(4) . . ?
F7_6 C4_6 F8_6 107.1(4) . . ?
F9_6 C4_6 F8_6 107.4(5) . . ?
F7_6 C4_6 C1_6 111.0(4) . . ?
F9_6 C4_6 C1_6 110.7(4) . . ?
F8_6 C4_6 C1_6 111.7(5) . . ?
C1_7 O1_7 Al4 143.1(8) . . ?
O1_7 C1_7 C2_7 111.3(6) . . ?
O1_7 C1_7 C4_7 107.8(6) . . ?
C2_7 C1_7 C4_7 108.6(5) . . ?
O1_7 C1_7 C3_7 109.5(6) . . ?
C2_7 C1_7 C3_7 110.8(5) . . ?
C4_7 C1_7 C3_7 108.8(5) . . ?
F3_7 C2_7 F1_7 107.8(7) . . ?
F3_7 C2_7 F2_7 107.7(7) . . ?
F1_7 C2_7 F2_7 107.3(7) . . ?
F3_7 C2_7 C1_7 110.0(6) . . ?
F1_7 C2_7 C1_7 110.6(6) . . ?
F2_7 C2_7 C1_7 113.2(7) . . ?
F4_7 C3_7 F5_7 108.7(6) . . ?
F4_7 C3_7 F6_7 106.5(6) . . ?
F5_7 C3_7 F6_7 106.1(7) . . ?
F4_7 C3_7 C1_7 111.9(6) . . ?
F5_7 C3_7 C1_7 111.2(6) . . ?
F6_7 C3_7 C1_7 112.2(7) . . ?
F7_7 C4_7 F9_7 106.5(6) . . ?
F7_7 C4_7 F8_7 108.3(6) . . ?
F9_7 C4_7 F8_7 107.2(6) . . ?
F7_7 C4_7 C1_7 110.9(6) . . ?
F9_7 C4_7 C1_7 110.6(6) . . ?
F8_7 C4_7 C1_7 113.1(6) . . ?
C1_8 O1_8 Al4 150.1(4) . . ?
O1_8 C1_8 C3_8 111.6(4) . . ?
O1_8 C1_8 C4_8 109.9(4) . . ?
C3_8 C1_8 C4_8 110.5(4) . . ?
O1_8 C1_8 C2_8 106.8(4) . . ?
C3_8 C1_8 C2_8 109.3(4) . . ?
C4_8 C1_8 C2_8 108.7(4) . . ?
F3_8 C2_8 F1_8 107.9(4) . . ?
F3_8 C2_8 F2_8 108.1(4) . . ?
F1_8 C2_8 F2_8 107.4(4) . . ?
F3_8 C2_8 C1_8 111.5(4) . . ?
F1_8 C2_8 C1_8 110.3(3) . . ?
F2_8 C2_8 C1_8 111.4(4) . . ?
F6_8 C3_8 F5_8 106.9(4) . . ?
F6_8 C3_8 F4_8 107.1(4) . . ?
F5_8 C3_8 F4_8 107.2(4) . . ?
F6_8 C3_8 C1_8 113.8(4) . . ?
F5_8 C3_8 C1_8 111.7(4) . . ?
F4_8 C3_8 C1_8 109.9(4) . . ?
F9_8 C4_8 F8_8 108.1(4) . . ?
F9_8 C4_8 F7_8 105.6(4) . . ?
F8_8 C4_8 F7_8 106.4(4) . . ?
F9_8 C4_8 C1_8 112.5(4) . . ?
F8_8 C4_8 C1_8 114.7(4) . . ?
F7_8 C4_8 C1_8 109.1(4) . . ?
C1_10 O1_10 Al5 152(2) . . ?
O1_10 C1_10 C3_10 109.0(12) . . ?
O1_10 C1_10 C2_10 109.8(11) . . ?
C3_10 C1_10 C2_10 110.2(8) . . ?
O1_10 C1_10 C4_10 109.6(13) . . ?
C3_10 C1_10 C4_10 109.3(8) . . ?
C2_10 C1_10 C4_10 108.9(8) . . ?
F3_10 C2_10 F1_10 106.5(9) . . ?
F3_10 C2_10 F2_10 109.9(9) . . ?
F1_10 C2_10 F2_10 106.4(8) . . ?
F3_10 C2_10 C1_10 112.1(8) . . ?
F1_10 C2_10 C1_10 109.3(9) . . ?
F2_10 C2_10 C1_10 112.3(7) . . ?
F5_10 C3_10 F6_10 105.3(9) . . ?
F5_10 C3_10 F4_10 106.9(9) . . ?
F6_10 C3_10 F4_10 107.2(9) . . ?
F5_10 C3_10 C1_10 111.3(8) . . ?
F6_10 C3_10 C1_10 113.1(9) . . ?
F4_10 C3_10 C1_10 112.5(9) . . ?
F8_10 C4_10 F9_10 109.3(8) . . ?
F8_10 C4_10 F7_10 106.6(7) . . ?
F9_10 C4_10 F7_10 106.7(8) . . ?
F8_10 C4_10 C1_10 112.8(8) . . ?
F9_10 C4_10 C1_10 110.3(7) . . ?
F7_10 C4_10 C1_10 110.9(7) . . ?
C1_11 O1_11 Al5 143.8(7) . . ?
O1_11 C1_11 C4_11 108.5(8) . . ?
O1_11 C1_11 C2_11 112.0(8) . . ?
C4_11 C1_11 C2_11 108.4(8) . . ?
O1_11 C1_11 C3_11 110.8(8) . . ?
C4_11 C1_11 C3_11 108.4(8) . . ?
C2_11 C1_11 C3_11 108.6(8) . . ?
F3_11 C2_11 F1_11 106.4(11) . . ?
F3_11 C2_11 F2_11 107.0(9) . . ?
F1_11 C2_11 F2_11 106.6(11) . . ?
F3_11 C2_11 C1_11 109.2(8) . . ?
F1_11 C2_11 C1_11 114.5(11) . . ?
F2_11 C2_11 C1_11 112.6(9) . . ?
F6_11 C3_11 F4_11 105.1(12) . . ?
F6_11 C3_11 F5_11 109.0(10) . . ?
F4_11 C3_11 F5_11 109.1(12) . . ?
F6_11 C3_11 C1_11 112.8(9) . . ?
F4_11 C3_11 C1_11 109.9(11) . . ?
F5_11 C3_11 C1_11 110.8(8) . . ?
F8_11 C4_11 F9_11 107.9(8) . . ?
F8_11 C4_11 F7_11 108.1(8) . . ?
F9_11 C4_11 F7_11 106.3(9) . . ?
F8_11 C4_11 C1_11 113.2(8) . . ?
F9_11 C4_11 C1_11 110.9(8) . . ?
F7_11 C4_11 C1_11 110.2(8) . . ?
C1_12 O1_12 Al5 150.2(7) . . ?
O1_12 C1_12 C4_12 109.5(9) . . ?
O1_12 C1_12 C3_12 110.7(9) . . ?
C4_12 C1_12 C3_12 110.0(9) . . ?
O1_12 C1_12 C2_12 107.9(8) . . ?
C4_12 C1_12 C2_12 110.9(9) . . ?
C3_12 C1_12 C2_12 107.7(9) . . ?
F3_12 C2_12 F2_12 109.8(9) . . ?
F3_12 C2_12 F1_12 106.5(8) . . ?
F2_12 C2_12 F1_12 107.5(8) . . ?
F3_12 C2_12 C1_12 110.9(8) . . ?
F2_12 C2_12 C1_12 112.0(8) . . ?
F1_12 C2_12 C1_12 109.8(8) . . ?
F5_12 C3_12 F6_12 107.2(11) . . ?
F5_12 C3_12 F4_12 109.8(15) . . ?
F6_12 C3_12 F4_12 106.2(12) . . ?
F5_12 C3_12 C1_12 111.6(11) . . ?
F6_12 C3_12 C1_12 112.4(10) . . ?
F4_12 C3_12 C1_12 109.5(12) . . ?
F9_12 C4_12 F7_12 107.7(12) . . ?
F9_12 C4_12 F8_12 107.9(12) . . ?
F7_12 C4_12 F8_12 106.2(10) . . ?
F9_12 C4_12 C1_12 111.8(12) . . ?
F7_12 C4_12 C1_12 110.6(9) . . ?
F8_12 C4_12 C1_12 112.3(9) . . ?
C1_13 O1_13 Al5 157.8(14) . . ?
O1_13 C1_13 C3_13 109.7(10) . . ?
O1_13 C1_13 C2_13 110.3(11) . . ?
C3_13 C1_13 C2_13 110.5(8) . . ?
O1_13 C1_13 C4_13 109.1(9) . . ?
C3_13 C1_13 C4_13 108.9(8) . . ?
C2_13 C1_13 C4_13 108.2(8) . . ?
F1_13 C2_13 F3_13 107.9(8) . . ?
F1_13 C2_13 F2_13 109.8(9) . . ?
F3_13 C2_13 F2_13 108.8(8) . . ?
F1_13 C2_13 C1_13 109.7(8) . . ?
F3_13 C2_13 C1_13 109.5(8) . . ?
F2_13 C2_13 C1_13 111.2(8) . . ?
F4_13 C3_13 F6_13 106.2(8) . . ?
F4_13 C3_13 F5_13 108.6(10) . . ?
F6_13 C3_13 F5_13 110.6(10) . . ?
F4_13 C3_13 C1_13 110.9(8) . . ?
F6_13 C3_13 C1_13 110.9(8) . . ?
F5_13 C3_13 C1_13 109.5(9) . . ?
F9_13 C4_13 F8_13 106.6(8) . . ?
F9_13 C4_13 F7_13 109.9(9) . . ?
F8_13 C4_13 F7_13 108.6(8) . . ?
F9_13 C4_13 C1_13 110.9(7) . . ?
F8_13 C4_13 C1_13 112.9(8) . . ?
F7_13 C4_13 C1_13 107.8(8) . . ?
C1_14 O1_14 Al4 154(3) . . ?
O1_14 C1_14 C2_14 111.0(15) . . ?
O1_14 C1_14 C4_14 110.0(17) . . ?
C2_14 C1_14 C4_14 108.8(10) . . ?
O1_14 C1_14 C3_14 108.3(16) . . ?
C2_14 C1_14 C3_14 109.7(11) . . ?
C4_14 C1_14 C3_14 109.0(10) . . ?
F1_14 C2_14 F3_14 108.5(13) . . ?
F1_14 C2_14 F2_14 109.2(16) . . ?
F3_14 C2_14 F2_14 107.9(17) . . ?
F1_14 C2_14 C1_14 110.2(11) . . ?
F3_14 C2_14 C1_14 111.1(11) . . ?
F2_14 C2_14 C1_14 109.9(16) . . ?
F6_14 C3_14 F4_14 108.5(15) . . ?
F6_14 C3_14 F5_14 111.6(16) . . ?
F4_14 C3_14 F5_14 110.1(13) . . ?
F6_14 C3_14 C1_14 110.9(15) . . ?
F4_14 C3_14 C1_14 107.0(11) . . ?
F5_14 C3_14 C1_14 108.8(11) . . ?
F7_14 C4_14 F9_14 108.6(12) . . ?
F7_14 C4_14 F8_14 108.3(17) . . ?
F9_14 C4_14 F8_14 109.5(18) . . ?
F7_14 C4_14 C1_14 110.7(10) . . ?
F9_14 C4_14 C1_14 109.7(13) . . ?
F8_14 C4_14 C1_14 110.0(16) . . ?
C1_15 O1_15 Al4 154(2) . . ?
O1_15 C1_15 C3_15 112.8(15) . . ?
O1_15 C1_15 C2_15 108.5(14) . . ?
C3_15 C1_15 C2_15 111.6(11) . . ?
O1_15 C1_15 C4_15 105.7(13) . . ?
C3_15 C1_15 C4_15 107.2(11) . . ?
C2_15 C1_15 C4_15 111.0(12) . . ?
F2_15 C2_15 F3_15 112.3(16) . . ?
F2_15 C2_15 F1_15 106.6(15) . . ?
F3_15 C2_15 F1_15 107.8(15) . . ?
F2_15 C2_15 C1_15 109.6(14) . . ?
F3_15 C2_15 C1_15 108.7(14) . . ?
F1_15 C2_15 C1_15 111.8(14) . . ?
F5_15 C3_15 F4_15 108.2(15) . . ?
F5_15 C3_15 F6_15 107.0(15) . . ?
F4_15 C3_15 F6_15 106.0(15) . . ?
F5_15 C3_15 C1_15 111.2(14) . . ?
F4_15 C3_15 C1_15 112.6(14) . . ?
F6_15 C3_15 C1_15 111.5(15) . . ?
F8_15 C4_15 F9_15 109.4(14) . . ?
F8_15 C4_15 F7_15 107.4(15) . . ?
F9_15 C4_15 F7_15 108.5(13) . . ?
F8_15 C4_15 C1_15 113.3(14) . . ?
F9_15 C4_15 C1_15 108.2(12) . . ?
F7_15 C4_15 C1_15 110.0(13) . . ?
C5_18 C1_18 C2_18 108.8(6) . . ?
C5_18 C1_18 C10_18 125.4(7) . . ?
C2_18 C1_18 C10_18 125.6(7) . . ?
C5_18 C1_18 Al9 72.3(4) . . ?
C2_18 C1_18 Al9 71.6(3) . . ?
C10_18 C1_18 Al9 126.2(4) . . ?
C3_18 C2_18 C1_18 106.9(6) . . ?
C3_18 C2_18 C9_18 126.0(7) . . ?
C1_18 C2_18 C9_18 127.0(7) . . ?
C3_18 C2_18 Al9 71.8(4) . . ?
C1_18 C2_18 Al9 70.6(3) . . ?
C9_18 C2_18 Al9 124.9(4) . . ?
C4_18 C3_18 C2_18 108.3(7) . . ?
C4_18 C3_18 C8_18 125.7(10) . . ?
C2_18 C3_18 C8_18 126.0(10) . . ?
C4_18 C3_18 Al9 71.9(5) . . ?
C2_18 C3_18 Al9 70.9(4) . . ?
C8_18 C3_18 Al9 122.9(11) . . ?
C5_18 C4_18 C3_18 108.3(7) . . ?
C5_18 C4_18 C7_18 126.6(10) . . ?
C3_18 C4_18 C7_18 125.1(10) . . ?
C5_18 C4_18 Al9 71.1(4) . . ?
C3_18 C4_18 Al9 71.0(5) . . ?
C7_18 C4_18 Al9 122.7(9) . . ?
C4_18 C5_18 C1_18 107.7(6) . . ?
C4_18 C5_18 C6_18 126.1(9) . . ?
C1_18 C5_18 C6_18 126.1(9) . . ?
C4_18 C5_18 Al9 72.0(5) . . ?
C1_18 C5_18 Al9 70.4(3) . . ?
C6_18 C5_18 Al9 125.1(4) . . ?
C5_18 C6_18 H6A_18 109.5 . . ?
C5_18 C6_18 H6B_18 109.5 . . ?
H6A_18 C6_18 H6B_18 109.5 . . ?
C5_18 C6_18 H6C_18 109.5 . . ?
H6A_18 C6_18 H6C_18 109.5 . . ?
H6B_18 C6_18 H6C_18 109.5 . . ?
C4_18 C7_18 H7A_18 109.5 . . ?
C4_18 C7_18 H7B_18 109.5 . . ?
H7A_18 C7_18 H7B_18 109.5 . . ?
C4_18 C7_18 H7C_18 109.5 . . ?
H7A_18 C7_18 H7C_18 109.5 . . ?
H7B_18 C7_18 H7C_18 109.5 . . ?
C3_18 C8_18 H8A_18 109.5 . . ?
C3_18 C8_18 H8B_18 109.5 . . ?
H8A_18 C8_18 H8B_18 109.5 . . ?
C3_18 C8_18 H8C_18 109.5 . . ?
H8A_18 C8_18 H8C_18 109.5 . . ?
H8B_18 C8_18 H8C_18 109.5 . . ?
C2_18 C9_18 H9A_18 109.5 . . ?
C2_18 C9_18 H9B_18 109.5 . . ?
H9A_18 C9_18 H9B_18 109.5 . . ?
C2_18 C9_18 H9C_18 109.5 . . ?
H9A_18 C9_18 H9C_18 109.5 . . ?
H9B_18 C9_18 H9C_18 109.5 . . ?
C1_18 C10_18 H10A_18 109.5 . . ?
C1_18 C10_18 H10B_18 109.5 . . ?
H10A_18 C10_18 H10B_18 109.5 . . ?
C1_18 C10_18 H10C_18 109.5 . . ?
H10A_18 C10_18 H10C_18 109.5 . . ?
H10B_18 C10_18 H10C_18 109.5 . . ?
C2_19 C1_19 C5_19 108.3(7) . . ?
C2_19 C1_19 C10_19 128.3(12) . . ?
C5_19 C1_19 C10_19 123.4(12) . . ?
C2_19 C1_19 Al6 71.4(5) . . ?
C5_19 C1_19 Al6 70.7(6) . . ?
C10_19 C1_19 Al6 124.8(10) . . ?
C1_19 C2_19 C3_19 107.7(7) . . ?
C1_19 C2_19 C9_19 126.6(11) . . ?
C3_19 C2_19 C9_19 125.7(11) . . ?
C1_19 C2_19 Al6 71.4(5) . . ?
C3_19 C2_19 Al6 69.9(5) . . ?
C9_19 C2_19 Al6 123.8(11) . . ?
C2_19 C3_19 C4_19 108.7(7) . . ?
C2_19 C3_19 C8_19 126.7(9) . . ?
C4_19 C3_19 C8_19 124.5(9) . . ?
C2_19 C3_19 Al6 72.5(5) . . ?
C4_19 C3_19 Al6 70.0(7) . . ?
C8_19 C3_19 Al6 125.4(8) . . ?
C5_19 C4_19 C3_19 106.6(7) . . ?
C5_19 C4_19 C7_19 126.9(9) . . ?
C3_19 C4_19 C7_19 126.4(9) . . ?
C5_19 C4_19 Al6 72.5(7) . . ?
C3_19 C4_19 Al6 71.5(6) . . ?
C7_19 C4_19 Al6 121.9(12) . . ?
C1_19 C5_19 C4_19 108.6(7) . . ?
C1_19 C5_19 C6_19 126.9(10) . . ?
C4_19 C5_19 C6_19 124.4(10) . . ?
C1_19 C5_19 Al6 71.8(6) . . ?
C4_19 C5_19 Al6 69.5(7) . . ?
C6_19 C5_19 Al6 125.2(11) . . ?
C5_19 C6_19 H6A_19 109.5 . . ?
C5_19 C6_19 H6B_19 109.5 . . ?
H6A_19 C6_19 H6B_19 109.5 . . ?
C5_19 C6_19 H6C_19 109.5 . . ?
H6A_19 C6_19 H6C_19 109.5 . . ?
H6B_19 C6_19 H6C_19 109.5 . . ?
C4_19 C7_19 H7A_19 109.5 . . ?
C4_19 C7_19 H7B_19 109.5 . . ?
H7A_19 C7_19 H7B_19 109.5 . . ?
C4_19 C7_19 H7C_19 109.5 . . ?
H7A_19 C7_19 H7C_19 109.5 . . ?
H7B_19 C7_19 H7C_19 109.5 . . ?
C3_19 C8_19 H8A_19 109.5 . . ?
C3_19 C8_19 H8B_19 109.5 . . ?
H8A_19 C8_19 H8B_19 109.5 . . ?
C3_19 C8_19 H8C_19 109.5 . . ?
H8A_19 C8_19 H8C_19 109.5 . . ?
H8B_19 C8_19 H8C_19 109.5 . . ?
C2_19 C9_19 H9A_19 109.5 . . ?
C2_19 C9_19 H9B_19 109.5 . . ?
H9A_19 C9_19 H9B_19 109.5 . . ?
C2_19 C9_19 H9C_19 109.5 . . ?
H9A_19 C9_19 H9C_19 109.5 . . ?
H9B_19 C9_19 H9C_19 109.5 . . ?
C1_19 C10_19 H10A_19 109.5 . . ?
C1_19 C10_19 H10B_19 109.5 . . ?
H10A_19 C10_19 H10B_19 109.5 . . ?
C1_19 C10_19 H10C_19 109.5 . . ?
H10A_19 C10_19 H10C_19 109.5 . . ?
H10B_19 C10_19 H10C_19 109.5 . . ?
C2_20 C1_20 C5_20 106.5(8) . . ?
C2_20 C1_20 C10_20 129.4(11) . . ?
C5_20 C1_20 C10_20 124.0(10) . . ?
C2_20 C1_20 Al10 68.9(6) . . ?
C5_20 C1_20 Al10 70.6(6) . . ?
C10_20 C1_20 Al10 125.7(9) . . ?
C1_20 C2_20 C3_20 109.5(8) . . ?
C1_20 C2_20 C9_20 123.3(11) . . ?
C3_20 C2_20 C9_20 127.1(12) . . ?
C1_20 C2_20 Al10 74.6(6) . . ?
C3_20 C2_20 Al10 69.3(6) . . ?
C9_20 C2_20 Al10 125.8(10) . . ?
C4_20 C3_20 C2_20 106.4(7) . . ?
C4_20 C3_20 C8_20 124.5(9) . . ?
C2_20 C3_20 C8_20 129.1(10) . . ?
C4_20 C3_20 Al10 71.4(7) . . ?
C2_20 C3_20 Al10 72.0(6) . . ?
C8_20 C3_20 Al10 122.0(10) . . ?
C5_20 C4_20 C3_20 108.1(7) . . ?
C5_20 C4_20 C7_20 124.5(7) . . ?
C3_20 C4_20 C7_20 127.2(8) . . ?
C5_20 C4_20 Al10 74.3(6) . . ?
C3_20 C4_20 Al10 70.2(7) . . ?
C7_20 C4_20 Al10 124.9(8) . . ?
C4_20 C5_20 C1_20 109.4(7) . . ?
C4_20 C5_20 C6_20 127.9(8) . . ?
C1_20 C5_20 C6_20 122.6(8) . . ?
C4_20 C5_20 Al10 68.8(6) . . ?
C1_20 C5_20 Al10 72.4(6) . . ?
C6_20 C5_20 Al10 126.9(8) . . ?
C5_20 C6_20 H6A_20 109.5 . . ?
C5_20 C6_20 H6B_20 109.5 . . ?
H6A_20 C6_20 H6B_20 109.5 . . ?
C5_20 C6_20 H6C_20 109.5 . . ?
H6A_20 C6_20 H6C_20 109.5 . . ?
H6B_20 C6_20 H6C_20 109.5 . . ?
C4_20 C7_20 H7A_20 109.5 . . ?
C4_20 C7_20 H7B_20 109.5 . . ?
H7A_20 C7_20 H7B_20 109.5 . . ?
C4_20 C7_20 H7C_20 109.5 . . ?
H7A_20 C7_20 H7C_20 109.5 . . ?
H7B_20 C7_20 H7C_20 109.5 . . ?
C3_20 C8_20 H8A_20 109.5 . . ?
C3_20 C8_20 H8B_20 109.5 . . ?
H8A_20 C8_20 H8B_20 109.5 . . ?
C3_20 C8_20 H8C_20 109.5 . . ?
H8A_20 C8_20 H8C_20 109.5 . . ?
H8B_20 C8_20 H8C_20 109.5 . . ?
C2_20 C9_20 H9A_20 109.5 . . ?
C2_20 C9_20 H9B_20 109.5 . . ?
H9A_20 C9_20 H9B_20 109.5 . . ?
C2_20 C9_20 H9C_20 109.5 . . ?
H9A_20 C9_20 H9C_20 109.5 . . ?
H9B_20 C9_20 H9C_20 109.5 . . ?
C1_20 C10_20 H10A_20 109.5 . . ?
C1_20 C10_20 H10B_20 109.5 . . ?
H10A_20 C10_20 H10B_20 109.5 . . ?
C1_20 C10_20 H10C_20 109.5 . . ?
H10A_20 C10_20 H10C_20 109.5 . . ?
H10B_20 C10_20 H10C_20 109.5 . . ?
C5_21 C1_21 C2_21 104.8(8) . . ?
C5_21 C1_21 C10_21 129.3(11) . . ?
C2_21 C1_21 C10_21 125.9(11) . . ?
C5_21 C1_21 Al7 74.3(7) . . ?
C2_21 C1_21 Al7 68.4(6) . . ?
C10_21 C1_21 Al7 121.1(9) . . ?
C3_21 C2_21 C1_21 110.0(8) . . ?
C3_21 C2_21 C9_21 127.4(9) . . ?
C1_21 C2_21 C9_21 122.3(9) . . ?
C3_21 C2_21 Al7 74.7(6) . . ?
C1_21 C2_21 Al7 72.9(6) . . ?
C9_21 C2_21 Al7 124.1(9) . . ?
C2_21 C3_21 C4_21 107.5(8) . . ?
C2_21 C3_21 C8_21 123.9(9) . . ?
C4_21 C3_21 C8_21 128.6(9) . . ?
C2_21 C3_21 Al7 67.7(5) . . ?
C4_21 C3_21 Al7 73.7(7) . . ?
C8_21 C3_21 Al7 125.2(10) . . ?
C3_21 C4_21 C5_21 106.9(8) . . ?
C3_21 C4_21 C7_21 123.7(10) . . ?
C5_21 C4_21 C7_21 128.6(11) . . ?
C3_21 C4_21 Al7 69.7(7) . . ?
C5_21 C4_21 Al7 71.2(7) . . ?
C7_21 C4_21 Al7 131.9(11) . . ?
C1_21 C5_21 C4_21 110.8(8) . . ?
C1_21 C5_21 C6_21 127.3(12) . . ?
C4_21 C5_21 C6_21 122.0(12) . . ?
C1_21 C5_21 Al7 69.0(7) . . ?
C4_21 C5_21 Al7 72.4(8) . . ?
C6_21 C5_21 Al7 125.5(10) . . ?
C5_21 C6_21 H6A_21 109.5 . . ?
C5_21 C6_21 H6B_21 109.5 . . ?
H6A_21 C6_21 H6B_21 109.5 . . ?
C5_21 C6_21 H6C_21 109.5 . . ?
H6A_21 C6_21 H6C_21 109.5 . . ?
H6B_21 C6_21 H6C_21 109.5 . . ?
C4_21 C7_21 H7A_21 109.5 . . ?
C4_21 C7_21 H7B_21 109.5 . . ?
H7A_21 C7_21 H7B_21 109.5 . . ?
C4_21 C7_21 H7C_21 109.5 . . ?
H7A_21 C7_21 H7C_21 109.5 . . ?
H7B_21 C7_21 H7C_21 109.5 . . ?
C3_21 C8_21 H8A_21 109.5 . . ?
C3_21 C8_21 H8B_21 109.5 . . ?
H8A_21 C8_21 H8B_21 109.5 . . ?
C3_21 C8_21 H8C_21 109.5 . . ?
H8A_21 C8_21 H8C_21 109.5 . . ?
H8B_21 C8_21 H8C_21 109.5 . . ?
C2_21 C9_21 H9A_21 109.5 . . ?
C2_21 C9_21 H9B_21 109.5 . . ?
H9A_21 C9_21 H9B_21 109.5 . . ?
C2_21 C9_21 H9C_21 109.5 . . ?
H9A_21 C9_21 H9C_21 109.5 . . ?
H9B_21 C9_21 H9C_21 109.5 . . ?
C1_21 C10_21 H10A_21 109.5 . . ?
C1_21 C10_21 H10B_21 109.5 . . ?
H10A_21 C10_21 H10B_21 109.5 . . ?
C1_21 C10_21 H10C_21 109.5 . . ?
H10A_21 C10_21 H10C_21 109.5 . . ?
H10B_21 C10_21 H10C_21 109.5 . . ?
C5_22 C1_22 C2_22 108.6(8) . . ?
C5_22 C1_22 C10_22 127.0(10) . . ?
C2_22 C1_22 C10_22 124.3(10) . . ?
C5_22 C1_22 Al11 76.5(8) . . ?
C2_22 C1_22 Al11 67.8(6) . . ?
C10_22 C1_22 Al11 125.2(10) . . ?
C1_22 C2_22 C3_22 107.5(8) . . ?
C1_22 C2_22 C9_22 127.3(9) . . ?
C3_22 C2_22 C9_22 124.9(10) . . ?
C1_22 C2_22 Al11 74.4(6) . . ?
C3_22 C2_22 Al11 72.8(7) . . ?
C9_22 C2_22 Al11 123.3(10) . . ?
C4_22 C3_22 C2_22 107.8(8) . . ?
C4_22 C3_22 C8_22 123.8(10) . . ?
C2_22 C3_22 C8_22 128.4(11) . . ?
C4_22 C3_22 Al11 76.0(10) . . ?
C2_22 C3_22 Al11 69.0(6) . . ?
C8_22 C3_22 Al11 121.8(11) . . ?
C3_22 C4_22 C5_22 108.7(8) . . ?
C3_22 C4_22 C7_22 127.3(10) . . ?
C5_22 C4_22 C7_22 124.0(10) . . ?
C3_22 C4_22 Al11 67.5(9) . . ?
C5_22 C4_22 Al11 73.8(10) . . ?
C7_22 C4_22 Al11 127.3(14) . . ?
C1_22 C5_22 C4_22 107.4(9) . . ?
C1_22 C5_22 C6_22 124.7(11) . . ?
C4_22 C5_22 C6_22 127.9(11) . . ?
C1_22 C5_22 Al11 67.7(7) . . ?
C4_22 C5_22 Al11 70.7(10) . . ?
C6_22 C5_22 Al11 127.7(13) . . ?
C5_22 C6_22 H6A_22 109.5 . . ?
C5_22 C6_22 H6B_22 109.5 . . ?
H6A_22 C6_22 H6B_22 109.5 . . ?
C5_22 C6_22 H6C_22 109.5 . . ?
H6A_22 C6_22 H6C_22 109.5 . . ?
H6B_22 C6_22 H6C_22 109.5 . . ?
C4_22 C7_22 H7A_22 109.5 . . ?
C4_22 C7_22 H7B_22 109.5 . . ?
H7A_22 C7_22 H7B_22 109.5 . . ?
C4_22 C7_22 H7C_22 109.5 . . ?
H7A_22 C7_22 H7C_22 109.5 . . ?
H7B_22 C7_22 H7C_22 109.5 . . ?
C3_22 C8_22 H8A_22 109.5 . . ?
C3_22 C8_22 H8B_22 109.5 . . ?
H8A_22 C8_22 H8B_22 109.5 . . ?
C3_22 C8_22 H8C_22 109.5 . . ?
H8A_22 C8_22 H8C_22 109.5 . . ?
H8B_22 C8_22 H8C_22 109.5 . . ?
C2_22 C9_22 H9A_22 109.5 . . ?
C2_22 C9_22 H9B_22 109.5 . . ?
H9A_22 C9_22 H9B_22 109.5 . . ?
C2_22 C9_22 H9C_22 109.5 . . ?
H9A_22 C9_22 H9C_22 109.5 . . ?
H9B_22 C9_22 H9C_22 109.5 . . ?
C1_22 C10_22 H10A_22 109.5 . . ?
C1_22 C10_22 H10B_22 109.5 . . ?
H10A_22 C10_22 H10B_22 109.5 . . ?
C1_22 C10_22 H10C_22 109.5 . . ?
H10A_22 C10_22 H10C_22 109.5 . . ?
H10B_22 C10_22 H10C_22 109.5 . . ?
C2_23 C1_23 C5_23 108.3(8) . . ?
C2_23 C1_23 C10_23 125.5(10) . . ?
C5_23 C1_23 C10_23 126.0(10) . . ?
C2_23 C1_23 Al8 76.0(7) . . ?
C5_23 C1_23 Al8 72.9(11) . . ?
C10_23 C1_23 Al8 120.5(12) . . ?
C1_23 C2_23 C3_23 107.8(8) . . ?
C1_23 C2_23 C9_23 124.6(9) . . ?
C3_23 C2_23 C9_23 127.4(10) . . ?
C1_23 C2_23 Al8 65.9(6) . . ?
C3_23 C2_23 Al8 75.4(6) . . ?
C9_23 C2_23 Al8 127.3(11) . . ?
C2_23 C3_23 C4_23 108.0(8) . . ?
C2_23 C3_23 C8_23 125.8(10) . . ?
C4_23 C3_23 C8_23 126.1(10) . . ?
C2_23 C3_23 Al8 68.1(6) . . ?
C4_23 C3_23 Al8 70.0(8) . . ?
C8_23 C3_23 Al8 130.6(10) . . ?
C5_23 C4_23 C3_23 107.9(9) . . ?
C5_23 C4_23 C7_23 129.2(12) . . ?
C3_23 C4_23 C7_23 122.8(12) . . ?
C5_23 C4_23 Al8 67.1(11) . . ?
C3_23 C4_23 Al8 73.7(8) . . ?
C7_23 C4_23 Al8 125.0(13) . . ?
C4_23 C5_23 C1_23 107.8(9) . . ?
C4_23 C5_23 C6_23 125.3(11) . . ?
C1_23 C5_23 C6_23 126.6(11) . . ?
C4_23 C5_23 Al8 75.7(11) . . ?
C1_23 C5_23 Al8 67.8(10) . . ?
C6_23 C5_23 Al8 118.0(16) . . ?
C5_23 C6_23 H6A_23 109.5 . . ?
C5_23 C6_23 H6B_23 109.5 . . ?
H6A_23 C6_23 H6B_23 109.5 . . ?
C5_23 C6_23 H6C_23 109.5 . . ?
H6A_23 C6_23 H6C_23 109.5 . . ?
H6B_23 C6_23 H6C_23 109.5 . . ?
C4_23 C7_23 H7A_23 109.5 . . ?
C4_23 C7_23 H7B_23 109.5 . . ?
H7A_23 C7_23 H7B_23 109.5 . . ?
C4_23 C7_23 H7C_23 109.5 . . ?
H7A_23 C7_23 H7C_23 109.5 . . ?
H7B_23 C7_23 H7C_23 109.5 . . ?
C3_23 C8_23 H8A_23 109.5 . . ?
C3_23 C8_23 H8B_23 109.5 . . ?
H8A_23 C8_23 H8B_23 109.5 . . ?
C3_23 C8_23 H8C_23 109.5 . . ?
H8A_23 C8_23 H8C_23 109.5 . . ?
H8B_23 C8_23 H8C_23 109.5 . . ?
C2_23 C9_23 H9A_23 109.5 . . ?
C2_23 C9_23 H9B_23 109.5 . . ?
H9A_23 C9_23 H9B_23 109.5 . . ?
C2_23 C9_23 H9C_23 109.5 . . ?
H9A_23 C9_23 H9C_23 109.5 . . ?
H9B_23 C9_23 H9C_23 109.5 . . ?
C1_23 C10_23 H10A_23 109.5 . . ?
C1_23 C10_23 H10B_23 109.5 . . ?
H10A_23 C10_23 H10B_23 109.5 . . ?
C1_23 C10_23 H10C_23 109.5 . . ?
H10A_23 C10_23 H10C_23 109.5 . . ?
H10B_23 C10_23 H10C_23 109.5 . . ?
C1_17 O1_17 Al4 148(2) . . ?
O1_17 C1_17 C3_17 114.1(15) . . ?
O1_17 C1_17 C4_17 109.2(13) . . ?
C3_17 C1_17 C4_17 108.9(11) . . ?
O1_17 C1_17 C2_17 108.3(14) . . ?
C3_17 C1_17 C2_17 109.8(11) . . ?
C4_17 C1_17 C2_17 106.1(11) . . ?
F3_17 C2_17 F2_17 104.3(13) . . ?
F3_17 C2_17 F1_17 112.5(14) . . ?
F2_17 C2_17 F1_17 113.1(14) . . ?
F3_17 C2_17 C1_17 111.4(12) . . ?
F2_17 C2_17 C1_17 109.6(12) . . ?
F1_17 C2_17 C1_17 106.0(12) . . ?
F4_17 C3_17 F6_17 105.0(13) . . ?
F4_17 C3_17 F5_17 106.5(14) . . ?
F6_17 C3_17 F5_17 112.2(14) . . ?
F4_17 C3_17 C1_17 113.4(12) . . ?
F6_17 C3_17 C1_17 113.4(12) . . ?
F5_17 C3_17 C1_17 106.3(12) . . ?
F8_17 C4_17 F9_17 108.5(15) . . ?
F8_17 C4_17 F7_17 107.7(16) . . ?
F9_17 C4_17 F7_17 106.0(16) . . ?
F8_17 C4_17 C1_17 112.5(13) . . ?
F9_17 C4_17 C1_17 112.7(14) . . ?
F7_17 C4_17 C1_17 109.1(13) . . ?
C1_26 O1_26 Al4 153(4) . . ?
O1_26 C1_26 C4_26 110.4(19) . . ?
O1_26 C1_26 C2_26 110(2) . . ?
C4_26 C1_26 C2_26 113.5(15) . . ?
O1_26 C1_26 C3_26 109(2) . . ?
C4_26 C1_26 C3_26 108.0(14) . . ?
C2_26 C1_26 C3_26 104.8(14) . . ?
F1_26 C2_26 F2_26 110.4(19) . . ?
F1_26 C2_26 F3_26 105(2) . . ?
F2_26 C2_26 F3_26 110(2) . . ?
F1_26 C2_26 C1_26 114.7(18) . . ?
F2_26 C2_26 C1_26 110.6(17) . . ?
F3_26 C2_26 C1_26 106.0(18) . . ?
F6_26 C3_26 F4_26 106.2(19) . . ?
F6_26 C3_26 F5_26 107(2) . . ?
F4_26 C3_26 F5_26 112(2) . . ?
F6_26 C3_26 C1_26 110.5(19) . . ?
F4_26 C3_26 C1_26 112.6(18) . . ?
F5_26 C3_26 C1_26 107.9(17) . . ?
F9_26 C4_26 F8_26 107.7(19) . . ?
F9_26 C4_26 F7_26 110(2) . . ?
F8_26 C4_26 F7_26 103.4(19) . . ?
F9_26 C4_26 C1_26 116.8(19) . . ?
F8_26 C4_26 C1_26 113.6(19) . . ?
F7_26 C4_26 C1_26 104.7(16) . . ?
C2_24 C1_24 C5_24 107.1(2) . . ?
C2_24 C1_24 C10_24 126.6(3) . . ?
C5_24 C1_24 C10_24 126.3(3) . . ?
C2_24 C1_24 Al3 71.24(14) . . ?
C5_24 C1_24 Al3 70.08(15) . . ?
C10_24 C1_24 Al3 125.3(2) . . ?
C1_24 C2_24 C3_24 108.9(2) . . ?
C1_24 C2_24 C9_24 125.8(3) . . ?
C3_24 C2_24 C9_24 125.4(2) . . ?
C1_24 C2_24 Al3 71.84(15) . . ?
C3_24 C2_24 Al3 71.24(14) . . ?
C9_24 C2_24 Al3 123.3(2) . . ?
C4_24 C3_24 C2_24 108.1(2) . . ?
C4_24 C3_24 C8_24 127.1(3) . . ?
C2_24 C3_24 C8_24 124.7(3) . . ?
C4_24 C3_24 Al3 70.62(15) . . ?
C2_24 C3_24 Al3 71.53(14) . . ?
C8_24 C3_24 Al3 124.2(2) . . ?
C3_24 C4_24 C5_24 107.7(2) . . ?
C3_24 C4_24 C7_24 126.5(3) . . ?
C5_24 C4_24 C7_24 125.8(3) . . ?
C3_24 C4_24 Al3 72.23(15) . . ?
C5_24 C4_24 Al3 71.14(16) . . ?
C7_24 C4_24 Al3 123.8(2) . . ?
C1_24 C5_24 C4_24 108.2(2) . . ?
C1_24 C5_24 C6_24 126.4(3) . . ?
C4_24 C5_24 C6_24 125.1(3) . . ?
C1_24 C5_24 Al3 72.37(15) . . ?
C4_24 C5_24 Al3 70.97(16) . . ?
C6_24 C5_24 Al3 128.0(2) . . ?
C5_24 C6_24 H6A_24 109.5 . . ?
C5_24 C6_24 H6B_24 109.5 . . ?
H6A_24 C6_24 H6B_24 109.5 . . ?
C5_24 C6_24 H6C_24 109.5 . . ?
H6A_24 C6_24 H6C_24 109.5 . . ?
H6B_24 C6_24 H6C_24 109.5 . . ?
C4_24 C7_24 H7A_24 109.5 . . ?
C4_24 C7_24 H7B_24 109.5 . . ?
H7A_24 C7_24 H7B_24 109.5 . . ?
C4_24 C7_24 H7C_24 109.5 . . ?
H7A_24 C7_24 H7C_24 109.5 . . ?
H7B_24 C7_24 H7C_24 109.5 . . ?
C3_24 C8_24 H8A_24 109.5 . . ?
C3_24 C8_24 H8B_24 109.5 . . ?
H8A_24 C8_24 H8B_24 109.5 . . ?
C3_24 C8_24 H8C_24 109.5 . . ?
H8A_24 C8_24 H8C_24 109.5 . . ?
H8B_24 C8_24 H8C_24 109.5 . . ?
C2_24 C9_24 H9A_24 109.5 . . ?
C2_24 C9_24 H9B_24 109.5 . . ?
H9A_24 C9_24 H9B_24 109.5 . . ?
C2_24 C9_24 H9C_24 109.5 . . ?
H9A_24 C9_24 H9C_24 109.5 . . ?
H9B_24 C9_24 H9C_24 109.5 . . ?
C1_24 C10_24 H10A_24 109.5 . . ?
C1_24 C10_24 H10B_24 109.5 . . ?
H10A_24 C10_24 H10B_24 109.5 . . ?
C1_24 C10_24 H10C_24 109.5 . . ?
H10A_24 C10_24 H10C_24 109.5 . . ?
H10B_24 C10_24 H10C_24 109.5 . . ?
C5_27 C1_27 C2_27 109.0(3) . . ?
C5_27 C1_27 C10_27 125.9(3) . . ?
C2_27 C1_27 C10_27 124.9(3) . . ?
C5_27 C1_27 Al2 71.45(19) . . ?
C2_27 C1_27 Al2 71.48(17) . . ?
C10_27 C1_27 Al2 126.5(3) . . ?
C3_27 C2_27 C1_27 108.7(3) . . ?
C3_27 C2_27 C9_27 127.5(3) . . ?
C1_27 C2_27 C9_27 123.5(3) . . ?
C3_27 C2_27 Al2 71.78(18) . . ?
C1_27 C2_27 Al2 71.14(18) . . ?
C9_27 C2_27 Al2 127.8(2) . . ?
C2_27 C3_27 C4_27 106.7(3) . . ?
C2_27 C3_27 C8_27 127.1(4) . . ?
C4_27 C3_27 C8_27 126.2(4) . . ?
C2_27 C3_27 Al2 71.34(19) . . ?
C4_27 C3_27 Al2 70.47(19) . . ?
C8_27 C3_27 Al2 125.2(3) . . ?
C5_27 C4_27 C3_27 108.5(3) . . ?
C5_27 C4_27 C7_27 125.4(4) . . ?
C3_27 C4_27 C7_27 126.1(4) . . ?
C5_27 C4_27 Al2 71.37(19) . . ?
C3_27 C4_27 Al2 71.41(18) . . ?
C7_27 C4_27 Al2 122.6(3) . . ?
C1_27 C5_27 C4_27 107.1(3) . . ?
C1_27 C5_27 C6_27 126.5(4) . . ?
C4_27 C5_27 C6_27 126.3(3) . . ?
C1_27 C5_27 Al2 71.43(18) . . ?
C4_27 C5_27 Al2 71.17(19) . . ?
C6_27 C5_27 Al2 124.6(3) . . ?
C5_27 C6_27 H6A_27 109.5 . . ?
C5_27 C6_27 H6B_27 109.5 . . ?
H6A_27 C6_27 H6B_27 109.5 . . ?
C5_27 C6_27 H6C_27 109.5 . . ?
H6A_27 C6_27 H6C_27 109.5 . . ?
H6B_27 C6_27 H6C_27 109.5 . . ?
C4_27 C7_27 H7A_27 109.5 . . ?
C4_27 C7_27 H7B_27 109.5 . . ?
H7A_27 C7_27 H7B_27 109.5 . . ?
C4_27 C7_27 H7C_27 109.5 . . ?
H7A_27 C7_27 H7C_27 109.5 . . ?
H7B_27 C7_27 H7C_27 109.5 . . ?
C3_27 C8_27 H8A_27 109.5 . . ?
C3_27 C8_27 H8B_27 109.5 . . ?
H8A_27 C8_27 H8B_27 109.5 . . ?
C3_27 C8_27 H8C_27 109.5 . . ?
H8A_27 C8_27 H8C_27 109.5 . . ?
H8B_27 C8_27 H8C_27 109.5 . . ?
C2_27 C9_27 H9A_27 109.5 . . ?
C2_27 C9_27 H9B_27 109.5 . . ?
H9A_27 C9_27 H9B_27 109.5 . . ?
C2_27 C9_27 H9C_27 109.5 . . ?
H9A_27 C9_27 H9C_27 109.5 . . ?
H9B_27 C9_27 H9C_27 109.5 . . ?
C1_27 C10_27 H10A_27 109.5 . . ?
C1_27 C10_27 H10B_27 109.5 . . ?
H10A_27 C10_27 H10B_27 109.5 . . ?
C1_27 C10_27 H10C_27 109.5 . . ?
H10A_27 C10_27 H10C_27 109.5 . . ?
H10B_27 C10_27 H10C_27 109.5 . . ?
C2_28 C1_28 C5_28 107.9(3) . . ?
C2_28 C1_28 C10_28 124.8(4) . . ?
C5_28 C1_28 C10_28 127.0(3) . . ?
C2_28 C1_28 Al1 70.83(17) . . ?
C5_28 C1_28 Al1 72.24(18) . . ?
C10_28 C1_28 Al1 127.9(3) . . ?
C1_28 C2_28 C3_28 107.7(3) . . ?
C1_28 C2_28 C9_28 124.9(4) . . ?
C3_28 C2_28 C9_28 127.2(4) . . ?
C1_28 C2_28 Al1 71.44(18) . . ?
C3_28 C2_28 Al1 71.65(18) . . ?
C9_28 C2_28 Al1 125.2(3) . . ?
C4_28 C3_28 C2_28 108.0(3) . . ?
C4_28 C3_28 C8_28 125.7(4) . . ?
C2_28 C3_28 C8_28 126.2(4) . . ?
C4_28 C3_28 Al1 72.0(2) . . ?
C2_28 C3_28 Al1 70.5(2) . . ?
C8_28 C3_28 Al1 123.7(3) . . ?
C3_28 C4_28 C5_28 108.2(3) . . ?
C3_28 C4_28 C7_28 126.1(4) . . ?
C5_28 C4_28 C7_28 125.7(4) . . ?
C3_28 C4_28 Al1 70.7(2) . . ?
C5_28 C4_28 Al1 71.6(2) . . ?
C7_28 C4_28 Al1 124.2(3) . . ?
C4_28 C5_28 C1_28 108.1(3) . . ?
C4_28 C5_28 C6_28 126.2(4) . . ?
C1_28 C5_28 C6_28 125.7(4) . . ?
C4_28 C5_28 Al1 71.38(18) . . ?
C1_28 C5_28 Al1 70.26(17) . . ?
C6_28 C5_28 Al1 125.3(3) . . ?
C5_28 C6_28 H6A_28 109.5 . . ?
C5_28 C6_28 H6B_28 109.5 . . ?
H6A_28 C6_28 H6B_28 109.5 . . ?
C5_28 C6_28 H6C_28 109.5 . . ?
H6A_28 C6_28 H6C_28 109.5 . . ?
H6B_28 C6_28 H6C_28 109.5 . . ?
C4_28 C7_28 H7A_28 109.5 . . ?
C4_28 C7_28 H7B_28 109.5 . . ?
H7A_28 C7_28 H7B_28 109.5 . . ?
C4_28 C7_28 H7C_28 109.5 . . ?
H7A_28 C7_28 H7C_28 109.5 . . ?
H7B_28 C7_28 H7C_28 109.5 . . ?
C3_28 C8_28 H8A_28 109.5 . . ?
C3_28 C8_28 H8B_28 109.5 . . ?
H8A_28 C8_28 H8B_28 109.5 . . ?
C3_28 C8_28 H8C_28 109.5 . . ?
H8A_28 C8_28 H8C_28 109.5 . . ?
H8B_28 C8_28 H8C_28 109.5 . . ?
C2_28 C9_28 H9A_28 109.5 . . ?
C2_28 C9_28 H9B_28 109.5 . . ?
H9A_28 C9_28 H9B_28 109.5 . . ?
C2_28 C9_28 H9C_28 109.5 . . ?
H9A_28 C9_28 H9C_28 109.5 . . ?
H9B_28 C9_28 H9C_28 109.5 . . ?
C1_28 C10_28 H10A_28 109.5 . . ?
C1_28 C10_28 H10B_28 109.5 . . ?
H10A_28 C10_28 H10B_28 109.5 . . ?
C1_28 C10_28 H10C_28 109.5 . . ?
H10A_28 C10_28 H10C_28 109.5 . . ?
H10B_28 C10_28 H10C_28 109.5 . . ?
C6_30 C1_30 C2_30 123.7(9) . . ?
C6_30 C1_30 F1_30 118.6(10) . . ?
C2_30 C1_30 F1_30 117.6(9) . . ?
C3_30 C2_30 C1_30 117.5(9) . . ?
C3_30 C2_30 H2_30 121.2 . . ?
C1_30 C2_30 H2_30 121.2 . . ?
C4_30 C3_30 C2_30 125.0(9) . . ?
C4_30 C3_30 F2_30 114.2(8) . . ?
C2_30 C3_30 F2_30 120.7(8) . . ?
C3_30 C4_30 C5_30 116.6(9) . . ?
C3_30 C4_30 H4_30 121.7 . . ?
C5_30 C4_30 H4_30 121.7 . . ?
C6_30 C5_30 C4_30 119.9(9) . . ?
C6_30 C5_30 H5_30 120.1 . . ?
C4_30 C5_30 H5_30 120.1 . . ?
C1_30 C6_30 C5_30 117.2(10) . . ?
C1_30 C6_30 H6_30 121.4 . . ?
C5_30 C6_30 H6_30 121.4 . . ?
C6_16 C1_16 C2_16 125.5(11) . . ?
C6_16 C1_16 F1_16 119.6(11) . . ?
C2_16 C1_16 F1_16 114.8(10) . . ?
C3_16 C2_16 C1_16 123.3(12) . . ?
C3_16 C2_16 H2_16 118.3 . . ?
C1_16 C2_16 H2_16 118.3 . . ?
C2_16 C3_16 C4_16 123.0(12) . . ?
C2_16 C3_16 F2_16 133.0(12) . . ?
C4_16 C3_16 F2_16 103.9(12) . . ?
C3_16 C4_16 C5_16 115.1(11) . . ?
C3_16 C4_16 H4_16 122.5 . . ?
C5_16 C4_16 H4_16 122.5 . . ?
C4_16 C5_16 C6_16 116.3(10) . . ?
C4_16 C5_16 H5_16 121.8 . . ?
C6_16 C5_16 H5_16 121.8 . . ?
C1_16 C6_16 C5_16 114.6(11) . . ?
C1_16 C6_16 H6_16 122.7 . . ?
C5_16 C6_16 H6_16 122.7 . . ?
C6_31 C1_31 F1_31 114.3(13) . . ?
C6_31 C1_31 C2_31 127.8(13) . . ?
F1_31 C1_31 C2_31 117.6(13) . . ?
C1_31 C2_31 C3_31 114.2(14) . . ?
C1_31 C2_31 H2_31 122.9 . . ?
C3_31 C2_31 H2_31 122.9 . . ?
C4_31 C3_31 F2_31 114.4(13) . . ?
C4_31 C3_31 C2_31 126.5(14) . . ?
F2_31 C3_31 C2_31 119.1(13) . . ?
C3_31 C4_31 C5_31 118.3(14) . . ?
C3_31 C4_31 H4_31 120.9 . . ?
C5_31 C4_31 H4_31 120.9 . . ?
C6_31 C5_31 C4_31 116.8(13) . . ?
C6_31 C5_31 H5_31 121.6 . . ?
C4_31 C5_31 H5_31 121.6 . . ?
C1_31 C6_31 C5_31 116.1(13) . . ?
C1_31 C6_31 H6_31 121.9 . . ?
C5_31 C6_31 H6_31 121.9 . . ?
C1_32 O1_32 Al5 155(3) . . ?
O1_32 C1_32 C3_32 108.7(16) . . ?
O1_32 C1_32 C2_32 109.3(17) . . ?
C3_32 C1_32 C2_32 111.7(12) . . ?
O1_32 C1_32 C4_32 111.5(17) . . ?
C3_32 C1_32 C4_32 108.5(12) . . ?
C2_32 C1_32 C4_32 107.2(12) . . ?
F2_32 C2_32 F3_32 109.1(18) . . ?
F2_32 C2_32 F1_32 106.7(18) . . ?
F3_32 C2_32 F1_32 107.5(16) . . ?
F2_32 C2_32 C1_32 110.0(17) . . ?
F3_32 C2_32 C1_32 112.4(13) . . ?
F1_32 C2_32 C1_32 111.1(14) . . ?
F5_32 C3_32 F6_32 109.3(18) . . ?
F5_32 C3_32 F4_32 108.2(16) . . ?
F6_32 C3_32 F4_32 104.5(16) . . ?
F5_32 C3_32 C1_32 112.1(17) . . ?
F6_32 C3_32 C1_32 111.2(15) . . ?
F4_32 C3_32 C1_32 111.2(13) . . ?
F7_32 C4_32 F9_32 108.2(16) . . ?
F7_32 C4_32 F8_32 108.4(18) . . ?
F9_32 C4_32 F8_32 104.6(17) . . ?
F7_32 C4_32 C1_32 111.0(14) . . ?
F9_32 C4_32 C1_32 110.6(13) . . ?
F8_32 C4_32 C1_32 113.8(17) . . ?
C1_33 O1_33 Al4 147(2) . . ?
O1_33 C1_33 C2_33 112.6(15) . . ?
O1_33 C1_33 C3_33 110.1(16) . . ?
C2_33 C1_33 C3_33 112.2(13) . . ?
O1_33 C1_33 C4_33 106.7(15) . . ?
C2_33 C1_33 C4_33 108.3(13) . . ?
C3_33 C1_33 C4_33 106.7(12) . . ?
F3_33 C2_33 F1_33 107.1(17) . . ?
F3_33 C2_33 F2_33 106.4(17) . . ?
F1_33 C2_33 F2_33 108.8(18) . . ?
F3_33 C2_33 C1_33 110.6(15) . . ?
F1_33 C2_33 C1_33 112.9(16) . . ?
F2_33 C2_33 C1_33 110.7(16) . . ?
F4_33 C3_33 F6_33 108.0(17) . . ?
F4_33 C3_33 F5_33 106.2(18) . . ?
F6_33 C3_33 F5_33 105.8(16) . . ?
F4_33 C3_33 C1_33 109.9(15) . . ?
F6_33 C3_33 C1_33 115.8(16) . . ?
F5_33 C3_33 C1_33 110.5(15) . . ?
F9_33 C4_33 F8_33 109.3(18) . . ?
F9_33 C4_33 F7_33 109.0(18) . . ?
F8_33 C4_33 F7_33 110(2) . . ?
F9_33 C4_33 C1_33 112.6(16) . . ?
F8_33 C4_33 C1_33 111.4(17) . . ?
F7_33 C4_33 C1_33 104.4(15) . . ?
C1_35 O1_35 Al4 149(2) . . ?
O1_35 C1_35 C2_35 110.1(15) . . ?
O1_35 C1_35 C3_35 108.2(16) . . ?
C2_35 C1_35 C3_35 112.2(12) . . ?
O1_35 C1_35 C4_35 108.9(16) . . ?
C2_35 C1_35 C4_35 109.7(12) . . ?
C3_35 C1_35 C4_35 107.6(12) . . ?
F3_35 C2_35 F1_35 106.7(18) . . ?
F3_35 C2_35 F2_35 107.5(18) . . ?
F1_35 C2_35 F2_35 108.3(18) . . ?
F3_35 C2_35 C1_35 113.9(16) . . ?
F1_35 C2_35 C1_35 110.7(15) . . ?
F2_35 C2_35 C1_35 109.5(15) . . ?
F5_35 C3_35 F6_35 108.5(19) . . ?
F5_35 C3_35 F4_35 107.3(18) . . ?
F6_35 C3_35 F4_35 108.4(18) . . ?
F5_35 C3_35 C1_35 109.5(16) . . ?
F6_35 C3_35 C1_35 112.1(16) . . ?
F4_35 C3_35 C1_35 110.9(14) . . ?
F9_35 C4_35 F8_35 108.5(18) . . ?
F9_35 C4_35 F7_35 105.4(17) . . ?
F8_35 C4_35 F7_35 108.7(17) . . ?
F9_35 C4_35 C1_35 109.6(15) . . ?
F8_35 C4_35 C1_35 112.4(16) . . ?
F7_35 C4_35 C1_35 111.9(15) . . ?
C1_36 O1_36 Al4 148(3) . . ?
O1_36 C1_36 C4_36 112.5(18) . . ?
O1_36 C1_36 C2_36 110.7(19) . . ?
C4_36 C1_36 C2_36 109.2(14) . . ?
O1_36 C1_36 C3_36 107.9(18) . . ?
C4_36 C1_36 C3_36 109.9(14) . . ?
C2_36 C1_36 C3_36 106.4(14) . . ?
F3_36 C2_36 F1_36 105.3(19) . . ?
F3_36 C2_36 F2_36 110(2) . . ?
F1_36 C2_36 F2_36 110(2) . . ?
F3_36 C2_36 C1_36 112.2(17) . . ?
F1_36 C2_36 C1_36 111.8(18) . . ?
F2_36 C2_36 C1_36 107.6(17) . . ?
F4_36 C3_36 F6_36 107.1(19) . . ?
F4_36 C3_36 F5_36 109(2) . . ?
F6_36 C3_36 F5_36 107(2) . . ?
F4_36 C3_36 C1_36 114.6(19) . . ?
F6_36 C3_36 C1_36 111.3(18) . . ?
F5_36 C3_36 C1_36 108.0(17) . . ?
F9_36 C4_36 F7_36 105.9(19) . . ?
F9_36 C4_36 F8_36 109.6(19) . . ?
F7_36 C4_36 F8_36 105.0(19) . . ?
F9_36 C4_36 C1_36 113.6(17) . . ?
F7_36 C4_36 C1_36 110.4(17) . . ?
F8_36 C4_36 C1_36 111.9(17) . . ?
C6_37 C1_37 C2_37 124.7(17) . . ?
C6_37 C1_37 F1_37 118.4(18) . . ?
C2_37 C1_37 F1_37 116.9(17) . . ?
C1_37 C2_37 C3_37 118.2(18) . . ?
C1_37 C2_37 H2_37 120.9 . . ?
C3_37 C2_37 H2_37 120.9 . . ?
C4_37 C3_37 C2_37 125.7(17) . . ?
C4_37 C3_37 F2_37 118.9(17) . . ?
C2_37 C3_37 F2_37 115.4(17) . . ?
C3_37 C4_37 C5_37 116.8(17) . . ?
C3_37 C4_37 H4_37 121.6 . . ?
C5_37 C4_37 H4_37 121.6 . . ?
C4_37 C5_37 C6_37 116.8(17) . . ?
C4_37 C5_37 H5_37 121.6 . . ?
C6_37 C5_37 H5_37 121.6 . . ?
C1_37 C6_37 C5_37 117.8(17) . . ?
C1_37 C6_37 H6_37 121.1 . . ?
C5_37 C6_37 H6_37 121.1 . . ?
F1_41 C1_41 C2_41 116.6(15) . . ?
F1_41 C1_41 C6_41 125.0(16) . . ?
C2_41 C1_41 C6_41 118.3(14) . . ?
C3_41 C2_41 C1_41 111.0(17) . . ?
C3_41 C2_41 H2_41 124.5 . . ?
C1_41 C2_41 H2_41 124.5 . . ?
F2_41 C3_41 C4_41 107.8(17) . . ?
F2_41 C3_41 C2_41 111.7(17) . . ?
C4_41 C3_41 C2_41 140.2(19) . . ?
C3_41 C4_41 C5_41 111.1(15) . . ?
C3_41 C4_41 H4_41 124.5 . . ?
C5_41 C4_41 H4_41 124.5 . . ?
C4_41 C5_41 C6_41 108.6(15) . . ?
C4_41 C5_41 H5_41 125.7 . . ?
C6_41 C5_41 H5_41 125.7 . . ?
C1_41 C6_41 C5_41 128.4(15) . . ?
C1_41 C6_41 H6_41 115.8 . . ?
C5_41 C6_41 H6_41 115.8 . . ?

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

data_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 2194543'
loop_
_audit_author_name
_audit_author_address
'Philipp Dabringhaus'
;University of Freiburg
Germany
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V107 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C48.13 H46.42 Al4 F36.71 O4 Tl'
_chemical_formula_moiety         ?
_chemical_formula_weight         1698.63
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   22.345(17)
_cell_length_b                   26.95(3)
_cell_length_c                   29.77(2)
_cell_angle_alpha                88.88(3)
_cell_angle_beta                 70.81(5)
_cell_angle_gamma                70.94(5)
_cell_volume                     15925(24)
_cell_formula_units_Z            10
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9330
_cell_measurement_theta_min      2.183
_cell_measurement_theta_max      23.64
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'layering a solution of 1,2-difluorobenzene with n-heptane at -30°C'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             8306
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.156
_exptl_absorpt_coefficient_mu    2.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_vrf_PLAT971_p-1_a               
;PROBLEM: Check Calcd Resid. Dens. 0.62A,0.73A,0.63A From AL1_1,AL2,AL3_13   3.56,3.15,2.66 eA-3 
RESPONSE: In the extensive disorder of the cations, the thallium atoms partially 
occupy aluminium positions and vice versa. This disorder was described exemplary for
two cations. Yet, the residual electron density was not sufficient to add more 
disordered molecules. This is mainly due to the high electron density of thallium and
hence even minor disorders (<5%) can be shown as resudal density at aluminium positions.
This is reflected by this alert.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            299768
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_theta_min         0.728
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             73155
_reflns_number_gt                48287
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+61.7674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         73155
_refine_ls_number_parameters     8254
_refine_ls_number_restraints     322897
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1631
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.598
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_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
Tl1 Tl 0.71820(2) 0.46232(2) 0.29221(2) 0.03255(7) Uani 1 1 d . . . . .
Tl2 Tl 0.87505(2) 0.68122(2) 0.27190(2) 0.03367(7) Uani 1 1 d . . . . .
Tl3 Tl -0.10575(2) 0.81634(2) 0.48767(2) 0.04007(7) Uani 1 1 d . . . . .
Al1 Al 0.65792(11) 0.49066(10) 0.39081(7) 0.0428(5) Uani 1 1 d . . . . .
Al8 Al -0.07526(11) 0.89521(8) 0.52332(8) 0.0359(5) Uani 1 1 d . . . . .
Al9 Al -0.05171(12) 0.78532(8) 0.55919(8) 0.0427(5) Uani 1 1 d . . . . .
Al10 Al 0.96271(8) 0.95695(7) 0.82473(6) 0.0214(3) Uani 1 1 d . . . . .
Al11 Al 0.80818(8) 0.66218(6) 0.96551(6) 0.0194(3) Uani 1 1 d . . . . .
Al12 Al 0.76336(9) 0.52385(7) 0.64340(6) 0.0251(4) Uani 1 1 d . . . . .
Al13 Al 0.40545(9) 0.83801(7) 0.54329(7) 0.0269(4) Uani 1 1 d . . . . .
Al14 Al 0.38931(8) 0.77868(6) 0.22059(6) 0.0199(3) Uani 1 1 d . . . . .
Al2 Al 0.77628(10) 0.52517(8) 0.31993(7) 0.0355(5) Uani 1 1 d . . . . .
Al3 Al 0.80648(11) 0.40565(9) 0.33696(8) 0.0419(5) Uani 1 1 d . . . . .
Al4 Al 0.89373(10) 0.75399(8) 0.32412(7) 0.0304(4) Uani 1 1 d . . . . .
Al5 Al 0.97822(12) 0.71625(10) 0.21660(8) 0.0479(6) Uani 1 1 d . . . . .
Al6 Al 0.82277(14) 0.78225(9) 0.24674(10) 0.0541(7) Uani 1 1 d . . . . .
Al7 Al -0.19612(12) 0.86072(11) 0.57717(9) 0.0518(6) Uani 1 1 d . . . . .
C1_4 C 0.8400(3) 0.8008(2) 0.3964(2) 0.0336(13) Uani 1 1 d D U . A 1
C2_4 C 0.8912(3) 0.8200(2) 0.3703(2) 0.0380(14) Uani 1 1 d D U . A 1
C3_4 C 0.9529(3) 0.7791(3) 0.3614(2) 0.0472(17) Uani 1 1 d D U . A 1
C4_4 C 0.9398(4) 0.7340(3) 0.3821(2) 0.0500(17) Uani 1 1 d D U . A 1
C5_4 C 0.8695(4) 0.7481(2) 0.4036(2) 0.0421(15) Uani 1 1 d D U . A 1
C6_4 C 0.8317(6) 0.7133(4) 0.4308(3) 0.089(4) Uani 1 1 d D U . A 1
H6A_4 H 0.863836 0.678307 0.430684 0.133 Uiso 1 1 calc R U . A 1
H6B_4 H 0.806579 0.729071 0.463814 0.133 Uiso 1 1 calc R U . A 1
H6C_4 H 0.800340 0.709968 0.415503 0.133 Uiso 1 1 calc R U . A 1
C7_4 C 0.9903(6) 0.6805(4) 0.3821(4) 0.115(5) Uani 1 1 d D U . A 1
H7A_4 H 1.035945 0.680508 0.364831 0.173 Uiso 1 1 calc R U . A 1
H7B_4 H 0.986144 0.672858 0.415055 0.173 Uiso 1 1 calc R U . A 1
H7C_4 H 0.981527 0.653365 0.366259 0.173 Uiso 1 1 calc R U . A 1
C8_4 C 1.0222(4) 0.7834(6) 0.3376(4) 0.110(5) Uani 1 1 d D U . A 1
H8A_4 H 1.056831 0.749153 0.335710 0.166 Uiso 1 1 calc R U . A 1
H8B_4 H 1.026566 0.793994 0.305331 0.166 Uiso 1 1 calc R U . A 1
H8C_4 H 1.027935 0.809868 0.356408 0.166 Uiso 1 1 calc R U . A 1
C9_4 C 0.8814(6) 0.8762(3) 0.3579(3) 0.077(3) Uani 1 1 d D U . A 1
H9A_4 H 0.833107 0.896508 0.368134 0.115 Uiso 1 1 calc R U . A 1
H9B_4 H 0.903103 0.892281 0.374216 0.115 Uiso 1 1 calc R U . A 1
H9C_4 H 0.901526 0.876197 0.323266 0.115 Uiso 1 1 calc R U . A 1
C10_4 C 0.7654(4) 0.8321(4) 0.4140(3) 0.071(3) Uani 1 1 d D U . A 1
H10A_4 H 0.758292 0.867852 0.404144 0.106 Uiso 1 1 calc R U . A 1
H10B_4 H 0.742072 0.814785 0.400322 0.106 Uiso 1 1 calc R U . A 1
H10C_4 H 0.747543 0.833861 0.448941 0.106 Uiso 1 1 calc R U . A 1
C1_5 C 1.0379(3) 0.6848(3) 0.1400(2) 0.0519(18) Uani 1 1 d D U . B 1
C2_5 C 1.0363(3) 0.7370(3) 0.1471(2) 0.0523(18) Uani 1 1 d D U . B 1
C3_5 C 1.0686(4) 0.7390(3) 0.1806(2) 0.0566(19) Uani 1 1 d D U . B 1
C4_5 C 1.0906(4) 0.6871(3) 0.1942(3) 0.0566(19) Uani 1 1 d D U . B 1
C5_5 C 1.0710(4) 0.6537(3) 0.1697(3) 0.0563(19) Uani 1 1 d D U . B 1
C6_5 C 1.0858(5) 0.5953(3) 0.1736(4) 0.078(3) Uani 1 1 d D U . B 1
H6A_5 H 1.067027 0.581384 0.153288 0.116 Uiso 1 1 calc R U . B 1
H6B_5 H 1.134599 0.577219 0.163215 0.116 Uiso 1 1 calc R U . B 1
H6C_5 H 1.065233 0.589379 0.206893 0.116 Uiso 1 1 calc R U . B 1
C7_5 C 1.1321(5) 0.6699(5) 0.2263(3) 0.081(3) Uani 1 1 d D U . B 1
H7A_5 H 1.140514 0.632246 0.230137 0.122 Uiso 1 1 calc R U . B 1
H7B_5 H 1.175118 0.675823 0.212071 0.122 Uiso 1 1 calc R U . B 1
H7C_5 H 1.107602 0.690287 0.257661 0.122 Uiso 1 1 calc R U . B 1
C8_5 C 1.0809(5) 0.7870(4) 0.1954(3) 0.078(3) Uani 1 1 d D U . B 1
H8A_5 H 1.103967 0.778226 0.218875 0.117 Uiso 1 1 calc R U . B 1
H8B_5 H 1.108884 0.798560 0.167354 0.117 Uiso 1 1 calc R U . B 1
H8C_5 H 1.037661 0.815513 0.209727 0.117 Uiso 1 1 calc R U . B 1
C9_5 C 1.0094(5) 0.7822(4) 0.1206(3) 0.073(3) Uani 1 1 d D U . B 1
H9A_5 H 1.013914 0.814180 0.132084 0.110 Uiso 1 1 calc R U . B 1
H9B_5 H 1.034886 0.773842 0.086347 0.110 Uiso 1 1 calc R U . B 1
H9C_5 H 0.961726 0.788060 0.126204 0.110 Uiso 1 1 calc R U . B 1
C10_5 C 1.0078(4) 0.6658(4) 0.1084(3) 0.065(2) Uani 1 1 d D U . B 1
H10A_5 H 1.016245 0.627887 0.110130 0.097 Uiso 1 1 calc R U . B 1
H10B_5 H 0.959129 0.684738 0.119202 0.097 Uiso 1 1 calc R U . B 1
H10C_5 H 1.028378 0.672382 0.075380 0.097 Uiso 1 1 calc R U . B 1
C1_6 C 0.7916(4) 0.8172(3) 0.1856(3) 0.0539(18) Uani 1 1 d D U . C 1
C2_6 C 0.8002(4) 0.8562(2) 0.2115(3) 0.061(2) Uani 1 1 d D U . C 1
C3_6 C 0.7532(4) 0.8643(3) 0.2583(3) 0.064(2) Uani 1 1 d D U . C 1
C4_6 C 0.7154(4) 0.8299(3) 0.2617(3) 0.066(2) Uani 1 1 d D U . C 1
C5_6 C 0.7388(4) 0.8010(3) 0.2166(3) 0.0542(18) Uani 1 1 d D U . C 1
C6_6 C 0.7134(5) 0.7606(3) 0.2019(4) 0.076(3) Uani 1 1 d D U . C 1
H6A_6 H 0.739320 0.747137 0.168416 0.114 Uiso 1 1 calc R U . C 1
H6B_6 H 0.718814 0.731439 0.222083 0.114 Uiso 1 1 calc R U . C 1
H6C_6 H 0.665701 0.777141 0.205786 0.114 Uiso 1 1 calc R U . C 1
C7_6 C 0.6576(5) 0.8265(4) 0.3042(4) 0.101(4) Uani 1 1 d D U . C 1
H7A_6 H 0.651193 0.850299 0.331190 0.152 Uiso 1 1 calc R U . C 1
H7B_6 H 0.616438 0.836913 0.296031 0.152 Uiso 1 1 calc R U . C 1
H7C_6 H 0.667657 0.790254 0.312997 0.152 Uiso 1 1 calc R U . C 1
C8_6 C 0.7437(7) 0.9056(3) 0.2960(4) 0.111(5) Uani 1 1 d D U . C 1
H8A_6 H 0.708531 0.903947 0.325597 0.167 Uiso 1 1 calc R U . C 1
H8B_6 H 0.786042 0.898884 0.302070 0.167 Uiso 1 1 calc R U . C 1
H8C_6 H 0.730258 0.940622 0.284893 0.167 Uiso 1 1 calc R U . C 1
C9_6 C 0.8472(5) 0.8871(3) 0.1919(4) 0.081(3) Uani 1 1 d D U . C 1
H9A_6 H 0.874653 0.873818 0.158580 0.122 Uiso 1 1 calc R U . C 1
H9B_6 H 0.820812 0.924534 0.193643 0.122 Uiso 1 1 calc R U . C 1
H9C_6 H 0.876736 0.883076 0.210896 0.122 Uiso 1 1 calc R U . C 1
C10_6 C 0.8284(5) 0.7973(4) 0.1339(3) 0.068(2) Uani 1 1 d D U . C 1
H10A_6 H 0.812251 0.770250 0.125504 0.102 Uiso 1 1 calc R U . C 1
H10B_6 H 0.820128 0.826547 0.114200 0.102 Uiso 1 1 calc R U . C 1
H10C_6 H 0.876765 0.781919 0.128333 0.102 Uiso 1 1 calc R U . C 1
C1_7 C 0.8108(3) 0.5826(2) 0.2672(2) 0.0400(15) Uani 1 1 d D U . D 1
C2_7 C 0.8649(3) 0.5541(2) 0.2828(2) 0.0347(14) Uani 1 1 d D U . D 1
C3_7 C 0.8442(3) 0.5667(2) 0.33278(19) 0.0302(13) Uani 1 1 d D U . D 1
C4_7 C 0.7769(3) 0.6030(2) 0.3482(2) 0.0336(14) Uani 1 1 d D U . D 1
C5_7 C 0.7565(3) 0.6126(3) 0.3077(2) 0.0420(15) Uani 1 1 d D U . D 1
C6_7 C 0.6886(4) 0.6498(3) 0.3078(4) 0.075(3) Uani 1 1 d D U . D 1
H6A_7 H 0.687000 0.649387 0.275361 0.113 Uiso 1 1 calc R U . D 1
H6B_7 H 0.652709 0.638403 0.329130 0.113 Uiso 1 1 calc R U . D 1
H6C_7 H 0.682459 0.685671 0.319112 0.113 Uiso 1 1 calc R U . D 1
C7_7 C 0.7370(4) 0.6286(3) 0.3986(3) 0.055(2) Uani 1 1 d D U . D 1
H7A_7 H 0.763435 0.614541 0.419432 0.083 Uiso 1 1 calc R U . D 1
H7B_7 H 0.726951 0.666811 0.398998 0.083 Uiso 1 1 calc R U . D 1
H7C_7 H 0.694863 0.620905 0.410092 0.083 Uiso 1 1 calc R U . D 1
C8_7 C 0.8876(3) 0.5475(3) 0.3636(2) 0.0421(17) Uani 1 1 d D U . D 1
H8A_7 H 0.861232 0.561917 0.396815 0.063 Uiso 1 1 calc R U . D 1
H8B_7 H 0.902888 0.508867 0.361514 0.063 Uiso 1 1 calc R U . D 1
H8C_7 H 0.926669 0.559243 0.352298 0.063 Uiso 1 1 calc R U . D 1
C9_7 C 0.9331(4) 0.5181(3) 0.2512(3) 0.054(2) Uani 1 1 d D U . D 1
H9A_7 H 0.933943 0.516328 0.218147 0.082 Uiso 1 1 calc R U . D 1
H9B_7 H 0.967880 0.531973 0.252848 0.082 Uiso 1 1 calc R U . D 1
H9C_7 H 0.941785 0.482742 0.262073 0.082 Uiso 1 1 calc R U . D 1
C10_7 C 0.8112(6) 0.5818(4) 0.2166(3) 0.070(3) Uani 1 1 d D U . D 1
H10A_7 H 0.767518 0.604929 0.215670 0.104 Uiso 1 1 calc R U . D 1
H10B_7 H 0.846856 0.594350 0.196472 0.104 Uiso 1 1 calc R U . D 1
H10C_7 H 0.819515 0.545734 0.204539 0.104 Uiso 1 1 calc R U . D 1
C1_8 C 0.8396(4) 0.3176(3) 0.3401(3) 0.0527(18) Uani 1 1 d D U . E 1
C2_8 C 0.8952(3) 0.3297(2) 0.3111(2) 0.0448(16) Uani 1 1 d D U . E 1
C3_8 C 0.9097(3) 0.3635(2) 0.3385(2) 0.0386(15) Uani 1 1 d D U . E 1
C4_8 C 0.8608(4) 0.3729(3) 0.3858(2) 0.0450(16) Uani 1 1 d D U . E 1
C5_8 C 0.8185(4) 0.3435(3) 0.3865(3) 0.0538(18) Uani 1 1 d D U . E 1
C6_8 C 0.7617(5) 0.3399(5) 0.4294(4) 0.097(4) Uani 1 1 d D U . E 1
H6A_8 H 0.740268 0.317079 0.420483 0.146 Uiso 1 1 calc R U . E 1
H6B_8 H 0.779315 0.325108 0.454686 0.146 Uiso 1 1 calc R U . E 1
H6C_8 H 0.728359 0.375232 0.441103 0.146 Uiso 1 1 calc R U . E 1
C7_8 C 0.8595(5) 0.4053(3) 0.4267(3) 0.069(3) Uani 1 1 d D U . E 1
H7A_8 H 0.894890 0.421224 0.415444 0.104 Uiso 1 1 calc R U . E 1
H7B_8 H 0.815530 0.433271 0.439476 0.104 Uiso 1 1 calc R U . E 1
H7C_8 H 0.867377 0.382728 0.451801 0.104 Uiso 1 1 calc R U . E 1
C8_8 C 0.9675(4) 0.3836(3) 0.3220(3) 0.057(2) Uani 1 1 d D U . E 1
H8A_8 H 0.965647 0.406305 0.348066 0.086 Uiso 1 1 calc R U . E 1
H8B_8 H 1.009913 0.353765 0.312463 0.086 Uiso 1 1 calc R U . E 1
H8C_8 H 0.964723 0.403931 0.294642 0.086 Uiso 1 1 calc R U . E 1
C9_8 C 0.9347(5) 0.3088(4) 0.2600(3) 0.072(3) Uani 1 1 d D U . E 1
H9A_8 H 0.971160 0.323427 0.247992 0.107 Uiso 1 1 calc R U . E 1
H9B_8 H 0.953869 0.270213 0.257676 0.107 Uiso 1 1 calc R U . E 1
H9C_8 H 0.905028 0.319000 0.240965 0.107 Uiso 1 1 calc R U . E 1
C10_8 C 0.8080(6) 0.2818(4) 0.3253(5) 0.093(4) Uani 1 1 d D U . E 1
H10A_8 H 0.769634 0.280091 0.352481 0.140 Uiso 1 1 calc R U . E 1
H10B_8 H 0.792511 0.295758 0.298926 0.140 Uiso 1 1 calc R U . E 1
H10C_8 H 0.841448 0.246331 0.314888 0.140 Uiso 1 1 calc R U . E 1
C1_9 C 0.5482(4) 0.5129(4) 0.4105(3) 0.051(2) Uani 0.789(8) 1 d D U P F 1
C2_9 C 0.5727(4) 0.4703(4) 0.4359(3) 0.055(2) Uani 0.789(8) 1 d D U P F 1
C3_9 C 0.6003(5) 0.4887(4) 0.4663(3) 0.055(2) Uani 0.789(8) 1 d D U P F 1
C4_9 C 0.5933(4) 0.5416(4) 0.4596(3) 0.0491(19) Uani 0.789(8) 1 d D U P F 1
C5_9 C 0.5613(4) 0.5568(3) 0.4252(3) 0.0461(19) Uani 0.789(8) 1 d D U P F 1
C6_9 C 0.5426(6) 0.6108(4) 0.4087(4) 0.075(3) Uani 0.789(8) 1 d D U P F 1
H6A_9 H 0.521051 0.611094 0.384741 0.113 Uiso 0.789(8) 1 calc R U P F 1
H6B_9 H 0.511179 0.636440 0.435952 0.113 Uiso 0.789(8) 1 calc R U P F 1
H6C_9 H 0.583191 0.620184 0.394469 0.113 Uiso 0.789(8) 1 calc R U P F 1
C7_9 C 0.6123(6) 0.5781(5) 0.4862(4) 0.079(4) Uani 0.789(8) 1 d D U P F 1
H7A_9 H 0.602032 0.612912 0.474279 0.118 Uiso 0.789(8) 1 calc R U P F 1
H7B_9 H 0.586656 0.581450 0.520452 0.118 Uiso 0.789(8) 1 calc R U P F 1
H7C_9 H 0.660625 0.563440 0.481220 0.118 Uiso 0.789(8) 1 calc R U P F 1
C8_9 C 0.6277(6) 0.4590(6) 0.5030(4) 0.085(4) Uani 0.789(8) 1 d D U P F 1
H8A_9 H 0.627755 0.422669 0.501087 0.128 Uiso 0.789(8) 1 calc R U P F 1
H8B_9 H 0.673751 0.458524 0.496610 0.128 Uiso 0.789(8) 1 calc R U P F 1
H8C_9 H 0.599204 0.476477 0.535056 0.128 Uiso 0.789(8) 1 calc R U P F 1
C9_9 C 0.5676(6) 0.4161(5) 0.4328(6) 0.090(4) Uani 0.789(8) 1 d D U P F 1
H9A_9 H 0.588406 0.394323 0.454047 0.136 Uiso 0.789(8) 1 calc R U P F 1
H9B_9 H 0.520075 0.419114 0.442590 0.136 Uiso 0.789(8) 1 calc R U P F 1
H9C_9 H 0.590976 0.399754 0.399880 0.136 Uiso 0.789(8) 1 calc R U P F 1
C10_9 C 0.5141(5) 0.5138(6) 0.3742(4) 0.079(4) Uani 0.789(8) 1 d D U P F 1
H10A_9 H 0.510539 0.479064 0.369835 0.118 Uiso 0.789(8) 1 calc R U P F 1
H10B_9 H 0.468927 0.540463 0.385629 0.118 Uiso 0.789(8) 1 calc R U P F 1
H10C_9 H 0.540628 0.522497 0.343724 0.118 Uiso 0.789(8) 1 calc R U P F 1
C1_10 C -0.2648(4) 0.9107(3) 0.6447(2) 0.057(2) Uani 1 1 d D U . G 1
C2_10 C -0.2649(4) 0.8587(3) 0.6496(3) 0.065(2) Uani 1 1 d D U . G 1
C3_10 C -0.2904(4) 0.8452(4) 0.6155(3) 0.079(3) Uani 1 1 d D U . G 1
C4_10 C -0.3052(4) 0.8899(4) 0.5893(3) 0.076(3) Uani 1 1 d D U . G 1
C5_10 C -0.2894(4) 0.9302(3) 0.6078(3) 0.065(2) Uani 1 1 d D U . G 1
C6_10 C -0.2988(6) 0.9845(4) 0.5908(5) 0.120(5) Uani 1 1 d D U . G 1
H6A_10 H -0.316756 0.987443 0.564563 0.180 Uiso 1 1 calc R U . G 1
H6B_10 H -0.330322 1.011247 0.617218 0.180 Uiso 1 1 calc R U . G 1
H6C_10 H -0.255261 0.990174 0.579512 0.180 Uiso 1 1 calc R U . G 1
C7_10 C -0.3337(6) 0.8939(7) 0.5495(4) 0.144(7) Uani 1 1 d D U . G 1
H7A_10 H -0.339908 0.860506 0.543678 0.217 Uiso 1 1 calc R U . G 1
H7B_10 H -0.377222 0.922530 0.558600 0.217 Uiso 1 1 calc R U . G 1
H7C_10 H -0.302526 0.901099 0.520405 0.217 Uiso 1 1 calc R U . G 1
C8_10 C -0.3009(7) 0.7942(5) 0.6098(5) 0.143(6) Uani 1 1 d D U . G 1
H8A_10 H -0.318951 0.794784 0.583834 0.215 Uiso 1 1 calc R U . G 1
H8B_10 H -0.257855 0.765228 0.602209 0.215 Uiso 1 1 calc R U . G 1
H8C_10 H -0.332876 0.789089 0.639624 0.215 Uiso 1 1 calc R U . G 1
C9_10 C -0.2449(7) 0.8259(5) 0.6874(4) 0.117(5) Uani 1 1 d D U . G 1
H9A_10 H -0.248825 0.791125 0.683927 0.175 Uiso 1 1 calc R U . G 1
H9B_10 H -0.198175 0.821673 0.683666 0.175 Uiso 1 1 calc R U . G 1
H9C_10 H -0.274599 0.843618 0.719150 0.175 Uiso 1 1 calc R U . G 1
C10_10 C -0.2448(5) 0.9413(5) 0.6756(4) 0.090(3) Uani 1 1 d D U . G 1
H10A_10 H -0.229358 0.918702 0.698569 0.135 Uiso 1 1 calc R U . G 1
H10B_10 H -0.208418 0.952987 0.655462 0.135 Uiso 1 1 calc R U . G 1
H10C_10 H -0.283738 0.972102 0.692828 0.135 Uiso 1 1 calc R U . G 1
C1_11 C -0.0798(3) 0.9728(2) 0.4940(2) 0.0439(16) Uani 1 1 d D U . H 1
C2_11 C -0.0176(3) 0.9351(2) 0.4679(2) 0.0356(14) Uani 1 1 d D U . H 1
C3_11 C 0.0193(3) 0.9149(2) 0.4987(2) 0.0400(15) Uani 1 1 d D U . H 1
C4_11 C -0.0205(4) 0.9399(3) 0.5448(2) 0.0527(18) Uani 1 1 d D U . H 1
C5_11 C -0.0820(4) 0.9758(3) 0.5426(2) 0.0547(19) Uani 1 1 d D U . H 1
C6_11 C -0.1377(6) 1.0140(4) 0.5828(4) 0.111(5) Uani 1 1 d D U . H 1
H6A_11 H -0.174264 1.033912 0.571299 0.167 Uiso 1 1 calc R U . H 1
H6B_11 H -0.154949 0.994431 0.609149 0.167 Uiso 1 1 calc R U . H 1
H6C_11 H -0.120239 1.038430 0.593947 0.167 Uiso 1 1 calc R U . H 1
C7_11 C -0.0003(6) 0.9333(4) 0.5890(3) 0.085(3) Uani 1 1 d D U . H 1
H7A_11 H -0.037668 0.955379 0.616350 0.128 Uiso 1 1 calc R U . H 1
H7B_11 H 0.010765 0.896282 0.595654 0.128 Uiso 1 1 calc R U . H 1
H7C_11 H 0.039198 0.944128 0.583694 0.128 Uiso 1 1 calc R U . H 1
C8_11 C 0.0890(4) 0.8739(3) 0.4837(4) 0.064(2) Uani 1 1 d D U . H 1
H8A_11 H 0.104742 0.863375 0.449391 0.097 Uiso 1 1 calc R U . H 1
H8B_11 H 0.119949 0.888778 0.490759 0.097 Uiso 1 1 calc R U . H 1
H8C_11 H 0.087563 0.843023 0.501417 0.097 Uiso 1 1 calc R U . H 1
C9_11 C 0.0061(4) 0.9184(3) 0.4153(3) 0.056(2) Uani 1 1 d D U . H 1
H9A_11 H 0.051109 0.891637 0.405662 0.085 Uiso 1 1 calc R U . H 1
H9B_11 H -0.025231 0.903679 0.408715 0.085 Uiso 1 1 calc R U . H 1
H9C_11 H 0.007681 0.949096 0.397367 0.085 Uiso 1 1 calc R U . H 1
C10_11 C -0.1331(4) 1.0031(4) 0.4738(4) 0.083(3) Uani 1 1 d D U . H 1
H10A_11 H -0.171719 1.026902 0.499414 0.124 Uiso 1 1 calc R U . H 1
H10B_11 H -0.114710 1.023770 0.448997 0.124 Uiso 1 1 calc R U . H 1
H10C_11 H -0.147763 0.978418 0.459993 0.124 Uiso 1 1 calc R U . H 1
C1_12 C -0.0430(4) 0.7108(3) 0.5958(3) 0.0568(19) Uani 1 1 d D U . I 1
C2_12 C 0.0051(4) 0.6986(3) 0.5491(3) 0.060(2) Uani 1 1 d D U . I 1
C3_12 C 0.0508(4) 0.7257(3) 0.5453(3) 0.0560(19) Uani 1 1 d D U . I 1
C4_12 C 0.0301(4) 0.7563(3) 0.5898(3) 0.0540(18) Uani 1 1 d D U . I 1
C5_12 C -0.0280(4) 0.7464(3) 0.6211(2) 0.0545(19) Uani 1 1 d D U . I 1
C6_12 C -0.0627(6) 0.7684(4) 0.6729(3) 0.076(3) Uani 1 1 d D U . I 1
H6A_12 H -0.041486 0.792097 0.680457 0.115 Uiso 1 1 calc R U . I 1
H6B_12 H -0.110408 0.787907 0.678492 0.115 Uiso 1 1 calc R U . I 1
H6C_12 H -0.058820 0.739295 0.693232 0.115 Uiso 1 1 calc R U . I 1
C7_12 C 0.0665(5) 0.7881(3) 0.6037(4) 0.066(3) Uani 1 1 d D U . I 1
H7A_12 H 0.040872 0.805062 0.636286 0.100 Uiso 1 1 calc R U . I 1
H7B_12 H 0.111289 0.764789 0.602215 0.100 Uiso 1 1 calc R U . I 1
H7C_12 H 0.071028 0.815148 0.581590 0.100 Uiso 1 1 calc R U . I 1
C8_12 C 0.1107(5) 0.7238(4) 0.5018(3) 0.079(3) Uani 1 1 d D U . I 1
H8A_12 H 0.133646 0.746365 0.509017 0.118 Uiso 1 1 calc R U . I 1
H8B_12 H 0.142019 0.687377 0.493169 0.118 Uiso 1 1 calc R U . I 1
H8C_12 H 0.095325 0.736297 0.475052 0.118 Uiso 1 1 calc R U . I 1
C9_12 C 0.0062(6) 0.6627(4) 0.5104(3) 0.078(3) Uani 1 1 d D U . I 1
H9A_12 H 0.044342 0.660499 0.481415 0.117 Uiso 1 1 calc R U . I 1
H9B_12 H 0.010932 0.627421 0.521089 0.117 Uiso 1 1 calc R U . I 1
H9C_12 H -0.035883 0.676867 0.503603 0.117 Uiso 1 1 calc R U . I 1
C10_12 C -0.1002(5) 0.6896(4) 0.6143(4) 0.079(3) Uani 1 1 d D U . I 1
H10A_12 H -0.126369 0.703893 0.647566 0.119 Uiso 1 1 calc R U . I 1
H10B_12 H -0.129333 0.700001 0.594820 0.119 Uiso 1 1 calc R U . I 1
H10C_12 H -0.082099 0.650984 0.612459 0.119 Uiso 1 1 calc R U . I 1
O1_16 O 0.4359(7) 0.8192(4) 0.2091(5) 0.0531(18) Uani 0.634(5) 1 d D U P J 1
C1_16 C 0.4536(5) 0.8580(4) 0.1851(4) 0.0593(13) Uani 0.634(5) 1 d D U P J 1
C2_16 C 0.3919(5) 0.9062(4) 0.1868(4) 0.0627(15) Uani 0.634(5) 1 d D U P J 1
F1_16 F 0.3671(5) 0.9348(4) 0.2294(4) 0.071(2) Uani 0.634(5) 1 d D U P J 1
F2_16 F 0.4076(5) 0.9370(4) 0.1514(4) 0.074(2) Uani 0.634(5) 1 d D U P J 1
F3_16 F 0.3430(4) 0.8914(3) 0.1822(3) 0.0638(19) Uani 0.634(5) 1 d D U P J 1
C3_16 C 0.4968(6) 0.8358(4) 0.1320(4) 0.0711(17) Uani 0.634(5) 1 d D U P J 1
F4_16 F 0.5349(5) 0.7862(3) 0.1301(4) 0.078(2) Uani 0.634(5) 1 d D U P J 1
F5_16 F 0.4558(5) 0.8368(5) 0.1073(3) 0.085(2) Uani 0.634(5) 1 d D U P J 1
F6_16 F 0.5370(4) 0.8632(4) 0.1126(4) 0.093(3) Uani 0.634(5) 1 d D U P J 1
C4_16 C 0.4991(5) 0.8752(4) 0.2064(4) 0.0683(15) Uani 0.634(5) 1 d D U P J 1
F7_16 F 0.5628(4) 0.8380(3) 0.1915(4) 0.078(2) Uani 0.634(5) 1 d D U P J 1
F8_16 F 0.5056(4) 0.9209(3) 0.1906(4) 0.076(2) Uani 0.634(5) 1 d D U P J 1
F9_16 F 0.4760(4) 0.8790(3) 0.2519(3) 0.0720(17) Uani 0.634(5) 1 d D U P J 1
O1_17 O 0.3059(3) 0.8047(3) 0.2542(2) 0.0337(18) Uani 0.763(6) 1 d D U P J 1
C1_17 C 0.2555(4) 0.8244(3) 0.2962(3) 0.0389(15) Uani 0.763(6) 1 d D U P J 1
C2_17 C 0.1905(4) 0.8564(4) 0.2868(3) 0.061(2) Uani 0.763(6) 1 d D U P J 1
F1_17 F 0.1640(4) 0.8225(4) 0.2747(4) 0.102(3) Uani 0.763(6) 1 d D U P J 1
F2_17 F 0.1453(4) 0.8890(3) 0.3240(3) 0.102(3) Uani 0.763(6) 1 d D U P J 1
F3_17 F 0.2034(4) 0.8835(3) 0.2502(3) 0.082(2) Uani 0.763(6) 1 d D U P J 1
C3_17 C 0.2734(5) 0.8627(4) 0.3246(3) 0.064(2) Uani 0.763(6) 1 d D U P J 1
F4_17 F 0.3362(4) 0.8428(4) 0.3223(3) 0.099(3) Uani 0.763(6) 1 d D U P J 1
F5_17 F 0.2642(4) 0.9090(3) 0.3063(3) 0.081(2) Uani 0.763(6) 1 d D U P J 1
F6_17 F 0.2347(5) 0.8710(3) 0.3708(2) 0.092(3) Uani 0.763(6) 1 d D U P J 1
C4_17 C 0.2458(5) 0.7798(4) 0.3274(3) 0.073(2) Uani 0.763(6) 1 d D U P J 1
F7_17 F 0.2936(5) 0.7619(4) 0.3466(3) 0.101(3) Uani 0.763(6) 1 d D U P J 1
F8_17 F 0.1862(4) 0.7950(3) 0.3631(3) 0.111(3) Uani 0.763(6) 1 d D U P J 1
F9_17 F 0.2466(6) 0.7403(3) 0.3004(3) 0.111(3) Uani 0.763(6) 1 d D U P J 1
O1_18 O 0.4271(6) 0.7245(4) 0.2486(5) 0.0359(17) Uani 0.548(6) 1 d D U P J 1
C1_18 C 0.4830(6) 0.6985(4) 0.2590(4) 0.0383(12) Uani 0.548(6) 1 d D U P J 1
C2_18 C 0.5487(6) 0.6887(5) 0.2158(4) 0.0493(16) Uani 0.548(6) 1 d D U P J 1
F1_18 F 0.5678(4) 0.7308(3) 0.2109(4) 0.065(2) Uani 0.548(6) 1 d D U P J 1
F2_18 F 0.5985(5) 0.6471(4) 0.2194(4) 0.054(2) Uani 0.548(6) 1 d D U P J 1
F3_18 F 0.5379(4) 0.6822(4) 0.1753(3) 0.066(2) Uani 0.548(6) 1 d D U P J 1
C3_18 C 0.4793(6) 0.6414(4) 0.2712(4) 0.0460(16) Uani 0.548(6) 1 d D U P J 1
F4_18 F 0.4179(4) 0.6480(4) 0.3013(4) 0.063(2) Uani 0.548(6) 1 d D U P J 1
F5_18 F 0.4853(5) 0.6153(4) 0.2323(4) 0.060(2) Uani 0.548(6) 1 d D U P J 1
F6_18 F 0.5299(7) 0.6158(7) 0.2867(7) 0.064(3) Uani 0.548(6) 1 d D U P J 1
C4_18 C 0.4884(6) 0.7246(5) 0.3025(4) 0.0551(17) Uani 0.548(6) 1 d D U P J 1
F7_18 F 0.4435(5) 0.7210(4) 0.3428(3) 0.077(2) Uani 0.548(6) 1 d D U P J 1
F8_18 F 0.5493(5) 0.7060(5) 0.3063(4) 0.068(2) Uani 0.548(6) 1 d D U P J 1
F9_18 F 0.4771(5) 0.7763(3) 0.2996(4) 0.072(2) Uani 0.548(6) 1 d D U P J 1
O1_19 O 0.3965(9) 0.7541(7) 0.1667(6) 0.0412(18) Uani 0.467(6) 1 d D U P J 1
C1_19 C 0.3720(6) 0.7328(4) 0.1387(4) 0.0470(13) Uani 0.467(6) 1 d D U P J 1
C2_19 C 0.3644(7) 0.6801(5) 0.1568(4) 0.0556(16) Uani 0.467(6) 1 d D U P J 1
F1_19 F 0.4239(6) 0.6415(4) 0.1423(5) 0.062(2) Uani 0.467(6) 1 d D U P J 1
F2_19 F 0.3294(7) 0.6603(5) 0.1384(5) 0.074(3) Uani 0.467(6) 1 d D U P J 1
F3_19 F 0.3372(8) 0.6860(5) 0.2048(4) 0.062(2) Uani 0.467(6) 1 d D U P J 1
C3_19 C 0.3029(6) 0.7719(5) 0.1389(5) 0.0619(17) Uani 0.467(6) 1 d D U P J 1
F4_19 F 0.2991(7) 0.8213(4) 0.1403(5) 0.078(2) Uani 0.467(6) 1 d D U P J 1
F5_19 F 0.2559(5) 0.7692(5) 0.1781(4) 0.068(2) Uani 0.467(6) 1 d D U P J 1
F6_19 F 0.2783(7) 0.7600(5) 0.1076(4) 0.077(2) Uani 0.467(6) 1 d D U P J 1
C4_19 C 0.4254(7) 0.7228(5) 0.0870(4) 0.0590(18) Uani 0.467(6) 1 d D U P J 1
F7_19 F 0.4176(8) 0.7684(5) 0.0683(5) 0.078(3) Uani 0.467(6) 1 d D U P J 1
F8_19 F 0.4143(8) 0.6919(5) 0.0589(4) 0.075(3) Uani 0.467(6) 1 d D U P J 1
F9_19 F 0.4878(5) 0.6993(4) 0.0878(4) 0.064(2) Uani 0.467(6) 1 d D U P J 1
O1_20 O 0.7990(5) 0.5189(4) 0.6866(4) 0.0618(17) Uani 0.810(4) 1 d D U P K 1
C1_20 C 0.8485(4) 0.5184(3) 0.7031(3) 0.0518(12) Uani 0.810(4) 1 d D U P K 1
C2_20 C 0.8152(5) 0.5300(4) 0.7583(3) 0.0624(14) Uani 0.810(4) 1 d D U P K 1
F1_20 F 0.7776(4) 0.5804(3) 0.7703(3) 0.104(2) Uani 0.810(4) 1 d D U P K 1
F2_20 F 0.8606(4) 0.5172(3) 0.7800(3) 0.0774(18) Uani 0.810(4) 1 d D U P K 1
F3_20 F 0.7792(4) 0.4993(3) 0.7748(3) 0.084(2) Uani 0.810(4) 1 d D U P K 1
C3_20 C 0.9052(5) 0.4642(4) 0.6903(3) 0.0837(19) Uani 0.810(4) 1 d D U P K 1
F4_20 F 0.9198(5) 0.4492(3) 0.6448(3) 0.113(3) Uani 0.810(4) 1 d D U P K 1
F5_20 F 0.8870(5) 0.4283(3) 0.7155(2) 0.105(2) Uani 0.810(4) 1 d D U P K 1
F6_20 F 0.9573(4) 0.4651(4) 0.7002(3) 0.115(2) Uani 0.810(4) 1 d D U P K 1
C4_20 C 0.8797(5) 0.5612(4) 0.6826(3) 0.0667(15) Uani 0.810(4) 1 d D U P K 1
F7_20 F 0.9254(4) 0.5442(3) 0.6392(3) 0.0759(19) Uani 0.810(4) 1 d D U P K 1
F8_20 F 0.9091(5) 0.5736(4) 0.7103(3) 0.103(2) Uani 0.810(4) 1 d D U P K 1
F9_20 F 0.8322(4) 0.6038(3) 0.6791(3) 0.092(2) Uani 0.810(4) 1 d D U P K 1
O1_21 O 0.7338(6) 0.4734(4) 0.6398(4) 0.0353(16) Uani 0.510(8) 1 d D U P K 1
C1_21 C 0.7390(5) 0.4222(4) 0.6464(4) 0.0447(12) Uani 0.510(8) 1 d D U P K 1
C2_21 C 0.6962(7) 0.4183(5) 0.6991(4) 0.0551(17) Uani 0.510(8) 1 d D U P K 1
F1_21 F 0.6312(5) 0.4376(4) 0.7053(5) 0.066(2) Uani 0.510(8) 1 d D U P K 1
F2_21 F 0.7125(7) 0.3689(4) 0.7106(5) 0.064(3) Uani 0.510(8) 1 d D U P K 1
F3_21 F 0.7063(7) 0.4488(5) 0.7290(5) 0.067(3) Uani 0.510(8) 1 d D U P K 1
C3_21 C 0.8121(6) 0.3862(5) 0.6379(4) 0.0513(16) Uani 0.510(8) 1 d D U P K 1
F4_21 F 0.8546(5) 0.3998(4) 0.6020(4) 0.058(2) Uani 0.510(8) 1 d D U P K 1
F5_21 F 0.8312(5) 0.3904(4) 0.6746(3) 0.063(2) Uani 0.510(8) 1 d D U P K 1
F6_21 F 0.8219(6) 0.3353(4) 0.6289(4) 0.063(2) Uani 0.510(8) 1 d D U P K 1
C4_21 C 0.7125(7) 0.4021(5) 0.6112(5) 0.0499(15) Uani 0.510(8) 1 d D U P K 1
F7_21 F 0.7544(10) 0.3940(9) 0.5662(5) 0.058(3) Uani 0.510(8) 1 d D U P K 1
F8_21 F 0.7015(6) 0.3566(4) 0.6228(5) 0.067(3) Uani 0.510(8) 1 d D U P K 1
F9_21 F 0.6544(5) 0.4368(4) 0.6118(4) 0.058(2) Uani 0.510(8) 1 d D U P K 1
O1_22 O 0.6853(6) 0.5612(6) 0.6573(5) 0.058(3) Uani 0.465(13) 1 d D U P K 1
C1_22 C 0.6313(6) 0.6021(5) 0.6834(5) 0.051(2) Uani 0.465(13) 1 d D U P K 1
C2_22 C 0.6448(6) 0.6541(5) 0.6700(5) 0.048(3) Uani 0.465(13) 1 d D U P K 1
F1_22 F 0.6461(6) 0.6613(6) 0.6255(4) 0.058(3) Uani 0.465(13) 1 d D U P K 1
F2_22 F 0.5975(8) 0.6951(5) 0.6986(5) 0.067(4) Uani 0.465(13) 1 d D U P K 1
F3_22 F 0.7047(6) 0.6536(6) 0.6692(5) 0.070(4) Uani 0.465(13) 1 d D U P K 1
C3_22 C 0.6161(9) 0.6002(7) 0.7377(5) 0.063(3) Uani 0.465(13) 1 d D U P K 1
F4_22 F 0.6245(12) 0.5525(7) 0.7524(8) 0.091(5) Uani 0.465(13) 1 d D U P K 1
F5_22 F 0.6580(8) 0.6180(6) 0.7509(5) 0.070(4) Uani 0.465(13) 1 d D U P K 1
F6_22 F 0.5528(8) 0.6287(9) 0.7637(9) 0.077(5) Uani 0.465(13) 1 d D U P K 1
C4_22 C 0.5711(7) 0.6003(6) 0.6691(6) 0.069(3) Uani 0.465(13) 1 d D U P K 1
F7_22 F 0.5554(9) 0.5583(7) 0.6867(9) 0.098(5) Uani 0.465(13) 1 d D U P K 1
F8_22 F 0.5180(7) 0.6428(7) 0.6857(7) 0.085(5) Uani 0.465(13) 1 d D U P K 1
F9_22 F 0.5867(8) 0.5927(8) 0.6220(6) 0.090(4) Uani 0.465(13) 1 d D U P K 1
O1_23 O 0.8131(12) 0.5423(7) 0.5928(4) 0.045(2) Uani 0.539(6) 1 d D U P K 1
C1_23 C 0.8336(5) 0.5432(4) 0.5449(4) 0.0444(15) Uani 0.539(6) 1 d D U P K 1
C2_23 C 0.7745(6) 0.5515(5) 0.5258(4) 0.0490(18) Uani 0.539(6) 1 d D U P K 1
F1_23 F 0.7334(6) 0.6015(5) 0.5345(5) 0.070(3) Uani 0.539(6) 1 d D U P K 1
F2_23 F 0.7945(12) 0.5393(6) 0.4790(4) 0.056(4) Uani 0.539(6) 1 d D U P K 1
F3_23 F 0.7373(8) 0.5226(7) 0.5470(9) 0.059(3) Uani 0.539(6) 1 d D U P K 1
C3_23 C 0.8898(5) 0.4899(4) 0.5207(4) 0.0466(17) Uani 0.539(6) 1 d D U P K 1
F4_23 F 0.9312(6) 0.4742(5) 0.5458(4) 0.061(3) Uani 0.539(6) 1 d D U P K 1
F5_23 F 0.8651(5) 0.4513(4) 0.5221(4) 0.053(2) Uani 0.539(6) 1 d D U P K 1
F6_23 F 0.9242(5) 0.4922(4) 0.4758(3) 0.057(2) Uani 0.539(6) 1 d D U P K 1
C4_23 C 0.8626(6) 0.5888(4) 0.5317(4) 0.0570(19) Uani 0.539(6) 1 d D U P K 1
F7_23 F 0.9200(7) 0.5780(5) 0.5399(6) 0.070(3) Uani 0.539(6) 1 d D U P K 1
F8_23 F 0.8712(6) 0.5985(4) 0.4865(3) 0.074(3) Uani 0.539(6) 1 d D U P K 1
F9_23 F 0.8233(6) 0.6321(4) 0.5595(4) 0.069(3) Uani 0.539(6) 1 d D U P K 1
O1_24 O 0.8720(3) 0.6372(3) 0.9123(2) 0.0583(15) Uani 0.887(3) 1 d D U P L 1
C1_24 C 0.9382(3) 0.6202(3) 0.8862(3) 0.0498(11) Uani 0.887(3) 1 d D U P L 1
C2_24 C 0.9809(4) 0.5686(3) 0.9010(3) 0.0537(12) Uani 0.887(3) 1 d D U P L 1
F1_24 F 0.9960(3) 0.5777(3) 0.9385(2) 0.0750(16) Uani 0.887(3) 1 d D U P L 1
F2_24 F 1.0389(2) 0.5431(2) 0.86567(18) 0.0575(13) Uani 0.887(3) 1 d D U P L 1
F3_24 F 0.9460(3) 0.5360(3) 0.9121(2) 0.0755(15) Uani 0.887(3) 1 d D U P L 1
C3_24 C 0.9410(4) 0.6101(3) 0.8344(3) 0.0609(13) Uani 0.887(3) 1 d D U P L 1
F4_24 F 0.9000(4) 0.6489(3) 0.8202(3) 0.0923(19) Uani 0.887(3) 1 d D U P L 1
F5_24 F 0.9265(3) 0.5655(3) 0.8311(2) 0.0715(16) Uani 0.887(3) 1 d D U P L 1
F6_24 F 1.0001(3) 0.6044(3) 0.8023(2) 0.0707(15) Uani 0.887(3) 1 d D U P L 1
C4_24 C 0.9691(4) 0.6632(3) 0.8898(3) 0.0552(13) Uani 0.887(3) 1 d D U P L 1
F7_24 F 0.9449(3) 0.7042(2) 0.8662(3) 0.0807(16) Uani 0.887(3) 1 d D U P L 1
F8_24 F 1.0359(2) 0.6463(2) 0.8679(2) 0.0668(15) Uani 0.887(3) 1 d D U P L 1
F9_24 F 0.9554(3) 0.6806(2) 0.9338(2) 0.0721(16) Uani 0.887(3) 1 d D U P L 1
O1_25 O 0.8025(2) 0.72468(16) 0.9817(2) 0.0443(12) Uani 1 1 d D U . M 1
C1_25 C 0.7696(3) 0.7776(2) 0.9837(2) 0.0465(16) Uani 1 1 d D U . M 1
C2_25 C 0.7050(3) 0.7949(3) 1.0284(3) 0.0546(18) Uani 1 1 d D U . M 1
F1_25 F 0.7200(3) 0.7957(2) 1.06799(19) 0.0701(14) Uani 1 1 d D U . M 1
F2_25 F 0.6644(3) 0.84452(18) 1.0269(2) 0.0780(16) Uani 1 1 d D U . M 1
F3_25 F 0.6702(2) 0.76341(19) 1.0330(2) 0.0686(14) Uani 1 1 d D U . M 1
C3_25 C 0.7493(4) 0.7926(3) 0.9390(3) 0.060(2) Uani 1 1 d D U . M 1
F4_25 F 0.7959(3) 0.7621(2) 0.90103(19) 0.0806(16) Uani 1 1 d D U . M 1
F5_25 F 0.6917(2) 0.78388(18) 0.9427(2) 0.0698(14) Uani 1 1 d D U . M 1
F6_25 F 0.7394(3) 0.84280(18) 0.9315(2) 0.0781(16) Uani 1 1 d D U . M 1
C4_25 C 0.8182(4) 0.8057(3) 0.9875(3) 0.060(2) Uani 1 1 d D U . M 1
F7_25 F 0.8648(3) 0.8010(2) 0.9449(2) 0.0892(18) Uani 1 1 d D U . M 1
F8_25 F 0.7877(3) 0.85742(17) 0.9996(2) 0.0880(19) Uani 1 1 d D U . M 1
F9_25 F 0.8480(3) 0.7859(2) 1.0184(2) 0.0801(17) Uani 1 1 d D U . M 1
O1_26 O 0.7340(8) 0.6656(8) 0.9599(5) 0.030(3) Uani 0.524(6) 1 d D U P L 1
C1_26 C 0.7021(6) 0.6412(4) 0.9408(4) 0.0342(18) Uani 0.524(6) 1 d D U P L 1
C2_26 C 0.6273(6) 0.6620(4) 0.9744(4) 0.038(2) Uani 0.524(6) 1 d D U P L 1
F1_26 F 0.5972(4) 0.7107(3) 0.9658(4) 0.052(2) Uani 0.524(6) 1 d D U P L 1
F2_26 F 0.5948(6) 0.6299(4) 0.9700(5) 0.049(3) Uani 0.524(6) 1 d D U P L 1
F3_26 F 0.6247(4) 0.6648(4) 1.0193(3) 0.050(2) Uani 0.524(6) 1 d D U P L 1
C3_26 C 0.7300(6) 0.5803(4) 0.9415(4) 0.041(2) Uani 0.524(6) 1 d D U P L 1
F4_26 F 0.7975(4) 0.5621(3) 0.9244(4) 0.051(2) Uani 0.524(6) 1 d D U P L 1
F5_26 F 0.7133(4) 0.5681(3) 0.9863(3) 0.046(2) Uani 0.524(6) 1 d D U P L 1
F6_26 F 0.7110(7) 0.5530(7) 0.9160(6) 0.047(3) Uani 0.524(6) 1 d D U P L 1
C4_26 C 0.7060(6) 0.6530(4) 0.8892(4) 0.045(2) Uani 0.524(6) 1 d D U P L 1
F7_26 F 0.7653(5) 0.6250(4) 0.8579(3) 0.076(3) Uani 0.524(6) 1 d D U P L 1
F8_26 F 0.6586(10) 0.6418(9) 0.8769(7) 0.057(3) Uani 0.524(6) 1 d D U P L 1
F9_26 F 0.6974(6) 0.7036(4) 0.8827(4) 0.068(3) Uani 0.524(6) 1 d D U P L 1
O1_27 O 0.8335(4) 0.6184(2) 1.0052(2) 0.0280(14) Uani 0.666(5) 1 d D U P L 1
C1_27 C 0.8298(4) 0.6108(3) 1.0513(3) 0.0369(15) Uani 0.666(5) 1 d D U P L 1
C2_27 C 0.8500(5) 0.6520(4) 1.0720(3) 0.0486(19) Uani 0.666(5) 1 d D U P L 1
F1_27 F 0.7998(5) 0.6984(3) 1.0855(3) 0.074(2) Uani 0.666(5) 1 d D U P L 1
F2_27 F 0.8673(8) 0.6371(7) 1.1101(4) 0.066(3) Uani 0.666(5) 1 d D U P L 1
F3_27 F 0.9021(4) 0.6604(3) 1.0397(3) 0.066(2) Uani 0.666(5) 1 d D U P L 1
C3_27 C 0.8784(5) 0.5544(3) 1.0512(4) 0.055(2) Uani 0.666(5) 1 d D U P L 1
F4_27 F 0.8747(6) 0.5198(3) 1.0231(3) 0.079(3) Uani 0.666(5) 1 d D U P L 1
F5_27 F 0.9421(4) 0.5534(4) 1.0354(3) 0.081(2) Uani 0.666(5) 1 d D U P L 1
F6_27 F 0.8660(6) 0.5394(5) 1.0953(3) 0.070(3) Uani 0.666(5) 1 d D U P L 1
C4_27 C 0.7567(5) 0.6147(4) 1.0817(3) 0.057(2) Uani 0.666(5) 1 d D U P L 1
F7_27 F 0.7447(5) 0.5709(4) 1.0725(3) 0.077(2) Uani 0.666(5) 1 d D U P L 1
F8_27 F 0.7459(7) 0.6199(6) 1.1283(3) 0.081(3) Uani 0.666(5) 1 d D U P L 1
F9_27 F 0.7124(4) 0.6558(4) 1.0721(3) 0.078(2) Uani 0.666(5) 1 d D U P L 1
O1_28 O 1.0170(6) 0.9641(4) 0.7714(4) 0.037(2) Uani 0.637(5) 1 d D U P N 1
C1_28 C 1.0405(4) 0.9933(3) 0.7378(3) 0.0391(16) Uani 0.637(5) 1 d D U P N 1
C2_28 C 0.9809(5) 1.0338(4) 0.7252(4) 0.049(2) Uani 0.637(5) 1 d D U P N 1
F1_28 F 0.9591(5) 1.0109(4) 0.6984(4) 0.064(3) Uani 0.637(5) 1 d D U P N 1
F2_28 F 0.9986(4) 1.0725(3) 0.7035(3) 0.064(2) Uani 0.637(5) 1 d D U P N 1
F3_28 F 0.9301(3) 1.0557(3) 0.7655(3) 0.062(2) Uani 0.637(5) 1 d D U P N 1
C3_28 C 1.0779(5) 1.0233(4) 0.7561(4) 0.052(2) Uani 0.637(5) 1 d D U P N 1
F4_28 F 1.1139(4) 0.9933(3) 0.7809(3) 0.059(2) Uani 0.637(5) 1 d D U P N 1
F5_28 F 1.0342(4) 1.0660(3) 0.7854(3) 0.068(2) Uani 0.637(5) 1 d D U P N 1
F6_28 F 1.1187(5) 1.0406(4) 0.7207(3) 0.081(3) Uani 0.637(5) 1 d D U P N 1
C4_28 C 1.0898(5) 0.9566(4) 0.6921(3) 0.058(2) Uani 0.637(5) 1 d D U P N 1
F7_28 F 1.1479(4) 0.9310(4) 0.6982(3) 0.076(2) Uani 0.637(5) 1 d D U P N 1
F8_28 F 1.1019(5) 0.9850(4) 0.6547(3) 0.083(3) Uani 0.637(5) 1 d D U P N 1
F9_28 F 1.0644(5) 0.9220(3) 0.6826(3) 0.076(2) Uani 0.637(5) 1 d D U P N 1
O1_29 O 0.9951(4) 0.8983(3) 0.8434(3) 0.0294(18) Uani 0.608(5) 1 d D U P N 1
C1_29 C 1.0473(5) 0.8572(4) 0.8475(3) 0.033(2) Uani 0.608(5) 1 d D U P N 1
C2_29 C 1.1071(5) 0.8435(4) 0.7995(3) 0.044(2) Uani 0.608(5) 1 d D U P N 1
F1_29 F 1.1389(4) 0.8786(3) 0.7946(3) 0.064(2) Uani 0.608(5) 1 d D U P N 1
F2_29 F 1.1518(7) 0.7958(4) 0.7973(5) 0.072(4) Uani 0.608(5) 1 d D U P N 1
F3_29 F 1.0871(4) 0.8441(3) 0.7622(2) 0.061(2) Uani 0.608(5) 1 d D U P N 1
C3_29 C 1.0239(5) 0.8086(4) 0.8589(4) 0.048(3) Uani 0.608(5) 1 d D U P N 1
F4_29 F 0.9639(4) 0.8226(3) 0.8917(3) 0.064(2) Uani 0.608(5) 1 d D U P N 1
F5_29 F 1.0194(5) 0.7879(3) 0.8208(3) 0.070(3) Uani 0.608(5) 1 d D U P N 1
F6_29 F 1.0662(4) 0.7713(3) 0.8746(4) 0.070(3) Uani 0.608(5) 1 d D U P N 1
C4_29 C 1.0686(5) 0.8717(4) 0.8881(4) 0.049(3) Uani 0.608(5) 1 d D U P N 1
F7_29 F 1.0251(6) 0.8708(5) 0.9309(4) 0.070(3) Uani 0.608(5) 1 d D U P N 1
F8_29 F 1.1282(4) 0.8384(4) 0.8867(4) 0.082(3) Uani 0.608(5) 1 d D U P N 1
F9_29 F 1.0711(4) 0.9202(3) 0.8866(3) 0.067(2) Uani 0.608(5) 1 d D U P N 1
O1_30 O 0.9512(11) 1.0099(9) 0.8660(7) 0.037(3) Uani 0.388(6) 1 d D U P N 1
C1_30 C 0.9136(7) 1.0435(6) 0.9062(5) 0.047(2) Uani 0.388(6) 1 d D U P N 1
C2_30 C 0.9608(7) 1.0608(6) 0.9257(6) 0.061(3) Uani 0.388(6) 1 d D U P N 1
F1_30 F 1.0088(7) 1.0708(6) 0.8903(5) 0.069(3) Uani 0.388(6) 1 d D U P N 1
F2_30 F 0.9283(12) 1.1038(8) 0.9565(7) 0.078(5) Uani 0.388(6) 1 d D U P N 1
F3_30 F 0.9928(8) 1.0215(6) 0.9460(5) 0.083(4) Uani 0.388(6) 1 d D U P N 1
C3_30 C 0.8744(8) 1.0159(6) 0.9455(6) 0.061(3) Uani 0.388(6) 1 d D U P N 1
F4_30 F 0.8196(6) 1.0152(6) 0.9371(5) 0.072(3) Uani 0.388(6) 1 d D U P N 1
F5_30 F 0.9103(7) 0.9667(5) 0.9481(5) 0.071(4) Uani 0.388(6) 1 d D U P N 1
F6_30 F 0.8544(9) 1.0410(7) 0.9891(5) 0.080(4) Uani 0.388(6) 1 d D U P N 1
C4_30 C 0.8633(8) 1.0931(6) 0.8953(5) 0.055(3) Uani 0.388(6) 1 d D U P N 1
F7_30 F 0.8148(11) 1.1184(8) 0.9361(6) 0.080(5) Uani 0.388(6) 1 d D U P N 1
F8_30 F 0.8954(8) 1.1251(5) 0.8728(6) 0.076(4) Uani 0.388(6) 1 d D U P N 1
F9_30 F 0.8337(7) 1.0805(5) 0.8673(5) 0.065(3) Uani 0.388(6) 1 d D U P N 1
O1_31 O 0.3454(6) 0.8344(4) 0.5181(4) 0.034(2) Uani 0.609(6) 1 d D U P O 1
C1_31 C 0.3120(5) 0.8058(4) 0.5076(3) 0.0480(18) Uani 0.609(6) 1 d D U P O 1
C2_31 C 0.2934(5) 0.8232(4) 0.4632(4) 0.059(2) Uani 0.609(6) 1 d D U P O 1
F1_31 F 0.3428(5) 0.8054(5) 0.4236(3) 0.098(3) Uani 0.609(6) 1 d D U P O 1
F2_31 F 0.2422(5) 0.8074(4) 0.4615(4) 0.087(3) Uani 0.609(6) 1 d D U P O 1
F3_31 F 0.2693(4) 0.8752(3) 0.4635(3) 0.0529(19) Uani 0.609(6) 1 d D U P O 1
C3_31 C 0.2437(6) 0.8181(5) 0.5507(4) 0.066(3) Uani 0.609(6) 1 d D U P O 1
F4_31 F 0.2537(5) 0.8169(5) 0.5927(3) 0.099(3) Uani 0.609(6) 1 d D U P O 1
F5_31 F 0.1991(5) 0.8627(4) 0.5501(5) 0.073(3) Uani 0.609(6) 1 d D U P O 1
F6_31 F 0.2156(5) 0.7818(4) 0.5495(5) 0.101(3) Uani 0.609(6) 1 d D U P O 1
C4_31 C 0.3529(6) 0.7459(4) 0.5009(4) 0.056(2) Uani 0.609(6) 1 d D U P O 1
F7_31 F 0.3561(6) 0.7275(3) 0.5416(3) 0.103(3) Uani 0.609(6) 1 d D U P O 1
F8_31 F 0.3298(5) 0.7156(4) 0.4812(4) 0.068(3) Uani 0.609(6) 1 d D U P O 1
F9_31 F 0.4152(4) 0.7352(4) 0.4738(4) 0.071(2) Uani 0.609(6) 1 d D U P O 1
O1_32 O 0.3926(10) 0.9046(5) 0.5516(7) 0.031(3) Uani 0.458(6) 1 d D U P O 1
C1_32 C 0.3493(6) 0.9531(5) 0.5713(4) 0.0393(18) Uani 0.458(6) 1 d D U P O 1
C2_32 C 0.2902(6) 0.9703(5) 0.5510(5) 0.043(2) Uani 0.458(6) 1 d D U P O 1
F1_32 F 0.2481(7) 0.9441(5) 0.5711(5) 0.053(3) Uani 0.458(6) 1 d D U P O 1
F2_32 F 0.2588(6) 1.0226(4) 0.5591(4) 0.049(3) Uani 0.458(6) 1 d D U P O 1
F3_32 F 0.3127(8) 0.9585(5) 0.5040(4) 0.049(3) Uani 0.458(6) 1 d D U P O 1
C3_32 C 0.3876(6) 0.9927(5) 0.5621(5) 0.048(2) Uani 0.458(6) 1 d D U P O 1
F4_32 F 0.4470(5) 0.9719(4) 0.5684(5) 0.056(3) Uani 0.458(6) 1 d D U P O 1
F5_32 F 0.3978(8) 1.0065(6) 0.5170(5) 0.078(4) Uani 0.458(6) 1 d D U P O 1
F6_32 F 0.3542(9) 1.0371(4) 0.5912(7) 0.069(4) Uani 0.458(6) 1 d D U P O 1
C4_32 C 0.3173(6) 0.9528(5) 0.6265(4) 0.051(2) Uani 0.458(6) 1 d D U P O 1
F7_32 F 0.3647(5) 0.9509(5) 0.6466(4) 0.064(3) Uani 0.458(6) 1 d D U P O 1
F8_32 F 0.2632(5) 0.9938(4) 0.6461(4) 0.065(3) Uani 0.458(6) 1 d D U P O 1
F9_32 F 0.3003(5) 0.9105(4) 0.6376(3) 0.058(3) Uani 0.458(6) 1 d D U P O 1
O1_33 O 0.7408(10) 0.6671(9) 0.9465(6) 0.042(3) Uani 0.476(6) 1 d D U P L 2
C1_33 C 0.6986(6) 0.6467(5) 0.9358(4) 0.038(2) Uani 0.476(6) 1 d D U P L 2
C2_33 C 0.6844(6) 0.6742(5) 0.8923(4) 0.048(2) Uani 0.476(6) 1 d D U P L 2
F1_33 F 0.6414(5) 0.7232(4) 0.9044(4) 0.061(3) Uani 0.476(6) 1 d D U P L 2
F2_33 F 0.6627(12) 0.6473(10) 0.8684(8) 0.068(5) Uani 0.476(6) 1 d D U P L 2
F3_33 F 0.7421(6) 0.6774(5) 0.8634(4) 0.076(3) Uani 0.476(6) 1 d D U P L 2
C3_33 C 0.7332(6) 0.5862(5) 0.9222(5) 0.050(2) Uani 0.476(6) 1 d D U P L 2
F4_33 F 0.7583(8) 0.5660(4) 0.9567(5) 0.076(3) Uani 0.476(6) 1 d D U P L 2
F5_33 F 0.7831(5) 0.5759(4) 0.8817(4) 0.070(3) Uani 0.476(6) 1 d D U P L 2
F6_33 F 0.6917(9) 0.5620(8) 0.9200(8) 0.066(4) Uani 0.476(6) 1 d D U P L 2
C4_33 C 0.6308(7) 0.6588(5) 0.9768(5) 0.052(3) Uani 0.476(6) 1 d D U P L 2
F7_33 F 0.6367(6) 0.6274(5) 1.0108(4) 0.077(3) Uani 0.476(6) 1 d D U P L 2
F8_33 F 0.5831(7) 0.6519(6) 0.9618(6) 0.067(4) Uani 0.476(6) 1 d D U P L 2
F9_33 F 0.6066(5) 0.7077(4) 0.9974(4) 0.064(3) Uani 0.476(6) 1 d D U P L 2
O1_34 O 0.7816(8) 0.6384(6) 1.0203(4) 0.042(3) Uani 0.334(5) 1 d D U P L 2
C1_34 C 0.7967(7) 0.6197(5) 1.0591(5) 0.048(2) Uani 0.334(5) 1 d D U P L 2
C2_34 C 0.7301(7) 0.6412(6) 1.1023(5) 0.061(3) Uani 0.334(5) 1 d D U P L 2
F1_34 F 0.7132(10) 0.6930(6) 1.1107(6) 0.094(5) Uani 0.334(5) 1 d D U P L 2
F2_34 F 0.7366(14) 0.6187(11) 1.1411(6) 0.091(6) Uani 0.334(5) 1 d D U P L 2
F3_34 F 0.6798(8) 0.6316(7) 1.0945(5) 0.078(4) Uani 0.334(5) 1 d D U P L 2
C3_34 C 0.8231(8) 0.5585(5) 1.0539(6) 0.062(3) Uani 0.334(5) 1 d D U P L 2
F4_34 F 0.8673(10) 0.5391(6) 1.0107(5) 0.077(5) Uani 0.334(5) 1 d D U P L 2
F5_34 F 0.7733(9) 0.5402(6) 1.0591(6) 0.075(4) Uani 0.334(5) 1 d D U P L 2
F6_34 F 0.8485(13) 0.5394(9) 1.0875(8) 0.079(5) Uani 0.334(5) 1 d D U P L 2
C4_34 C 0.8508(8) 0.6394(6) 1.0667(6) 0.056(3) Uani 0.334(5) 1 d D U P L 2
F7_34 F 0.9116(7) 0.6118(7) 1.0359(6) 0.083(4) Uani 0.334(5) 1 d D U P L 2
F8_34 F 0.8522(16) 0.6350(14) 1.1110(7) 0.070(5) Uani 0.334(5) 1 d D U P L 2
F9_34 F 0.8397(11) 0.6903(6) 1.0602(7) 0.078(4) Uani 0.334(5) 1 d D U P L 2
O1_35 O 1.0247(6) 0.9036(5) 0.8371(5) 0.033(3) Uani 0.392(5) 1 d D U P N 2
C1_35 C 1.0389(6) 0.8570(5) 0.8572(4) 0.035(3) Uani 0.392(5) 1 d D U P N 2
C2_35 C 1.1159(6) 0.8359(5) 0.8470(5) 0.050(4) Uani 0.392(5) 1 d D U P N 2
F1_35 F 1.1497(11) 0.8156(7) 0.8019(6) 0.072(5) Uani 0.392(5) 1 d D U P N 2
F2_35 F 1.1342(6) 0.7992(5) 0.8749(5) 0.064(4) Uani 0.392(5) 1 d D U P N 2
F3_35 F 1.1351(6) 0.8759(5) 0.8551(5) 0.069(4) Uani 0.392(5) 1 d D U P N 2
C3_35 C 1.0007(7) 0.8666(5) 0.9121(5) 0.049(4) Uani 0.392(5) 1 d D U P N 2
F4_35 F 0.9363(5) 0.8953(5) 0.9217(4) 0.062(3) Uani 0.392(5) 1 d D U P N 2
F5_35 F 1.0287(12) 0.8924(8) 0.9319(7) 0.084(6) Uani 0.392(5) 1 d D U P N 2
F6_35 F 1.0021(7) 0.8211(5) 0.9316(5) 0.076(4) Uani 0.392(5) 1 d D U P N 2
C4_35 C 1.0196(6) 0.8145(5) 0.8363(5) 0.044(3) Uani 0.392(5) 1 d D U P N 2
F7_35 F 0.9541(5) 0.8231(4) 0.8540(5) 0.052(3) Uani 0.392(5) 1 d D U P N 2
F8_35 F 1.0518(6) 0.7658(4) 0.8446(6) 0.064(4) Uani 0.392(5) 1 d D U P N 2
F9_35 F 1.0353(6) 0.8156(5) 0.7891(4) 0.061(3) Uani 0.392(5) 1 d D U P N 2
O1_36 O 0.8163(13) 0.5335(9) 0.5916(5) 0.044(3) Uani 0.461(6) 1 d D U P K 2
C1_36 C 0.8271(6) 0.5439(4) 0.5456(5) 0.0456(16) Uani 0.461(6) 1 d D U P K 2
C2_36 C 0.7934(7) 0.6030(5) 0.5403(4) 0.056(2) Uani 0.461(6) 1 d D U P K 2
F1_36 F 0.7280(6) 0.6145(6) 0.5483(6) 0.066(3) Uani 0.461(6) 1 d D U P K 2
F2_36 F 0.8185(7) 0.6168(5) 0.4972(4) 0.076(3) Uani 0.461(6) 1 d D U P K 2
F3_36 F 0.7963(8) 0.6338(6) 0.5737(5) 0.077(4) Uani 0.461(6) 1 d D U P K 2
C3_36 C 0.9041(6) 0.5273(5) 0.5205(4) 0.056(2) Uani 0.461(6) 1 d D U P K 2
F4_36 F 0.9398(8) 0.4823(6) 0.5320(5) 0.067(3) Uani 0.461(6) 1 d D U P K 2
F5_36 F 0.9277(8) 0.5627(6) 0.5332(7) 0.072(3) Uani 0.461(6) 1 d D U P K 2
F6_36 F 0.9215(6) 0.5248(6) 0.4733(3) 0.069(3) Uani 0.461(6) 1 d D U P K 2
C4_36 C 0.8004(7) 0.5098(5) 0.5204(4) 0.0471(18) Uani 0.461(6) 1 d D U P K 2
F7_36 F 0.8383(7) 0.4594(4) 0.5149(5) 0.056(3) Uani 0.461(6) 1 d D U P K 2
F8_36 F 0.7982(14) 0.5255(7) 0.4782(5) 0.050(3) Uani 0.461(6) 1 d D U P K 2
F9_36 F 0.7393(8) 0.5117(7) 0.5472(10) 0.055(3) Uani 0.461(6) 1 d D U P K 2
O1_37 O 0.4860(6) 0.8125(7) 0.4951(4) 0.027(2) Uani 0.450(4) 1 d D U P O 1
C1_37 C 0.5287(5) 0.8218(4) 0.4533(4) 0.0410(19) Uani 0.450(4) 1 d D U P O 1
C2_37 C 0.4957(6) 0.8331(5) 0.4148(4) 0.055(3) Uani 0.450(4) 1 d D U P O 1
F1_37 F 0.4927(7) 0.7885(5) 0.3975(4) 0.079(3) Uani 0.450(4) 1 d D U P O 1
F2_37 F 0.5303(6) 0.8529(5) 0.3769(4) 0.083(4) Uani 0.450(4) 1 d D U P O 1
F3_37 F 0.4325(5) 0.8673(4) 0.4312(3) 0.065(3) Uani 0.450(4) 1 d D U P O 1
C3_37 C 0.5508(6) 0.8680(5) 0.4627(4) 0.044(2) Uani 0.450(4) 1 d D U P O 1
F4_37 F 0.5540(6) 0.8755(5) 0.5055(4) 0.061(3) Uani 0.450(4) 1 d D U P O 1
F5_37 F 0.5055(5) 0.9127(4) 0.4597(4) 0.071(3) Uani 0.450(4) 1 d D U P O 1
F6_37 F 0.6106(4) 0.8630(4) 0.4293(4) 0.060(3) Uani 0.450(4) 1 d D U P O 1
C4_37 C 0.5904(6) 0.7703(5) 0.4379(5) 0.054(2) Uani 0.450(4) 1 d D U P O 1
F7_37 F 0.6311(5) 0.7678(5) 0.4634(4) 0.071(3) Uani 0.450(4) 1 d D U P O 1
F8_37 F 0.6302(6) 0.7682(5) 0.3936(4) 0.068(3) Uani 0.450(4) 1 d D U P O 1
F9_37 F 0.5711(8) 0.7276(5) 0.4446(4) 0.052(3) Uani 0.450(4) 1 d D U P O 1
O1_38 O 0.4055(8) 0.8017(7) 0.5856(5) 0.045(2) Uani 0.394(4) 1 d D U P O 1
C1_38 C 0.4418(6) 0.7705(4) 0.6102(4) 0.0473(14) Uani 0.394(4) 1 d D U P O 1
C2_38 C 0.5010(6) 0.7229(5) 0.5785(5) 0.053(2) Uani 0.394(4) 1 d D U P O 1
F1_38 F 0.5549(7) 0.7363(7) 0.5552(5) 0.056(3) Uani 0.394(4) 1 d D U P O 1
F2_38 F 0.5219(6) 0.6839(4) 0.6037(4) 0.061(3) Uani 0.394(4) 1 d D U P O 1
F3_38 F 0.4816(6) 0.7044(4) 0.5465(4) 0.054(2) Uani 0.394(4) 1 d D U P O 1
C3_38 C 0.3925(7) 0.7496(5) 0.6491(5) 0.0550(17) Uani 0.394(4) 1 d D U P O 1
F4_38 F 0.3326(6) 0.7870(5) 0.6690(4) 0.061(2) Uani 0.394(4) 1 d D U P O 1
F5_38 F 0.3787(8) 0.7109(5) 0.6312(5) 0.062(2) Uani 0.394(4) 1 d D U P O 1
F6_38 F 0.4183(7) 0.7282(6) 0.6822(5) 0.065(3) Uani 0.394(4) 1 d D U P O 1
C4_38 C 0.4708(7) 0.8031(5) 0.6342(5) 0.0515(17) Uani 0.394(4) 1 d D U P O 1
F7_38 F 0.4196(8) 0.8371(6) 0.6692(5) 0.063(3) Uani 0.394(4) 1 d D U P O 1
F8_38 F 0.5145(7) 0.7756(6) 0.6538(5) 0.061(2) Uani 0.394(4) 1 d D U P O 1
F9_38 F 0.4957(6) 0.8344(4) 0.6041(4) 0.057(2) Uani 0.394(4) 1 d D U P O 1
O1_39 O 0.3746(9) 0.8239(6) 0.6047(5) 0.054(2) Uani 0.330(4) 1 d D U P O 2
C1_39 C 0.3742(6) 0.7906(5) 0.6392(5) 0.0511(16) Uani 0.330(4) 1 d D U P O 2
C2_39 C 0.4262(7) 0.7864(6) 0.6637(5) 0.0586(17) Uani 0.330(4) 1 d D U P O 2
F1_39 F 0.4887(7) 0.7611(7) 0.6353(5) 0.070(3) Uani 0.330(4) 1 d D U P O 2
F2_39 F 0.4180(9) 0.7586(7) 0.7010(5) 0.071(3) Uani 0.330(4) 1 d D U P O 2
F3_39 F 0.4249(12) 0.8322(6) 0.6790(7) 0.069(3) Uani 0.330(4) 1 d D U P O 2
C3_39 C 0.3028(7) 0.8117(6) 0.6773(5) 0.055(2) Uani 0.330(4) 1 d D U P O 2
F4_39 F 0.2543(7) 0.8154(7) 0.6605(6) 0.069(3) Uani 0.330(4) 1 d D U P O 2
F5_39 F 0.2886(8) 0.8577(5) 0.7010(5) 0.064(3) Uani 0.330(4) 1 d D U P O 2
F6_39 F 0.2935(7) 0.7787(6) 0.7104(5) 0.077(3) Uani 0.330(4) 1 d D U P O 2
C4_39 C 0.3896(8) 0.7353(5) 0.6150(6) 0.0590(19) Uani 0.330(4) 1 d D U P O 2
F7_39 F 0.3402(7) 0.7354(6) 0.5994(6) 0.073(3) Uani 0.330(4) 1 d D U P O 2
F8_39 F 0.4024(9) 0.6961(6) 0.6403(6) 0.071(3) Uani 0.330(4) 1 d D U P O 2
F9_39 F 0.4443(7) 0.7198(6) 0.5765(5) 0.072(3) Uani 0.330(4) 1 d D U P O 2
O1_40 O 0.8841(4) 0.9654(3) 0.8228(3) 0.0314(18) Uani 0.547(6) 1 d D U P N 1
C1_40 C 0.8438(5) 0.9426(4) 0.8126(4) 0.0439(18) Uani 0.547(6) 1 d D U P N 1
C2_40 C 0.8781(5) 0.9101(5) 0.7635(4) 0.059(2) Uani 0.547(6) 1 d D U P N 1
F1_40 F 0.8777(10) 0.9430(6) 0.7286(5) 0.092(4) Uani 0.547(6) 1 d D U P N 1
F2_40 F 0.8479(5) 0.8786(4) 0.7541(4) 0.063(3) Uani 0.547(6) 1 d D U P N 1
F3_40 F 0.9416(4) 0.8840(4) 0.7543(4) 0.075(3) Uani 0.547(6) 1 d D U P N 1
C3_40 C 0.8250(6) 0.9034(5) 0.8501(5) 0.065(2) Uani 0.547(6) 1 d D U P N 1
F4_40 F 0.8219(9) 0.9189(6) 0.8918(5) 0.070(3) Uani 0.547(6) 1 d D U P N 1
F5_40 F 0.8766(6) 0.8564(4) 0.8354(5) 0.099(3) Uani 0.547(6) 1 d D U P N 1
F6_40 F 0.7664(5) 0.8991(5) 0.8516(4) 0.082(3) Uani 0.547(6) 1 d D U P N 1
C4_40 C 0.7772(5) 0.9867(4) 0.8154(4) 0.065(2) Uani 0.547(6) 1 d D U P N 1
F7_40 F 0.7396(5) 1.0003(5) 0.8621(4) 0.084(3) Uani 0.547(6) 1 d D U P N 1
F8_40 F 0.7427(5) 0.9709(4) 0.7931(4) 0.079(3) Uani 0.547(6) 1 d D U P N 1
F9_40 F 0.7885(5) 1.0289(4) 0.7964(4) 0.083(3) Uani 0.547(6) 1 d D U P N 1
C1_41 C 0.6775(4) 0.7932(4) -0.1891(3) 0.0613(18) Uani 0.8852(10) 1 d D U P P 1
C2_41 C 0.6782(4) 0.7514(3) -0.2156(3) 0.0589(17) Uani 0.8852(10) 1 d D U P P 1
C3_41 C 0.7373(4) 0.7120(3) -0.2395(3) 0.0562(18) Uani 0.8852(10) 1 d D U P P 1
H3_41 H 0.737571 0.683389 -0.257868 0.067 Uiso 0.8852(10) 1 calc R U P P 1
C4_41 C 0.7964(5) 0.7148(4) -0.2363(3) 0.0583(18) Uani 0.8852(10) 1 d D U P P 1
H4_41 H 0.837840 0.687713 -0.252611 0.070 Uiso 0.8852(10) 1 calc R U P P 1
C5_41 C 0.7960(5) 0.7563(3) -0.2098(3) 0.0555(18) Uani 0.8852(10) 1 d D U P P 1
H5_41 H 0.837037 0.757505 -0.207696 0.067 Uiso 0.8852(10) 1 calc R U P P 1
C6_41 C 0.7360(4) 0.7962(4) -0.1861(3) 0.0572(18) Uani 0.8852(10) 1 d D U P P 1
H6_41 H 0.735496 0.825077 -0.168053 0.069 Uiso 0.8852(10) 1 calc R U P P 1
F1_41 F 0.6184(3) 0.8298(3) -0.1655(3) 0.103(2) Uani 0.8852(10) 1 d D U P P 1
F2_41 F 0.6200(4) 0.7507(3) -0.2180(3) 0.095(2) Uani 0.8852(10) 1 d D U P P 1
C1_42 C 0.5495(6) 0.9178(5) -0.3118(5) 0.121(3) Uani 0.8852(10) 1 d D U P P 1
C2_42 C 0.5738(5) 0.9451(5) -0.2865(4) 0.114(3) Uani 0.8852(10) 1 d D U P P 1
C3_42 C 0.5672(6) 0.9955(5) -0.2944(5) 0.109(3) Uani 0.8852(10) 1 d D U P P 1
H3_42 H 0.583274 1.014525 -0.277198 0.131 Uiso 0.8852(10) 1 calc R U P P 1
C4_42 C 0.5379(6) 1.0207(6) -0.3266(5) 0.112(3) Uani 0.8852(10) 1 d D U P P 1
H4_42 H 0.535053 1.056157 -0.331903 0.134 Uiso 0.8852(10) 1 calc R U P P 1
C5_42 C 0.5125(7) 0.9939(6) -0.3513(5) 0.118(3) Uani 0.8852(10) 1 d D U P P 1
H5_42 H 0.491423 1.010834 -0.373139 0.142 Uiso 0.8852(10) 1 calc R U P P 1
C6_42 C 0.5189(6) 0.9426(6) -0.3431(5) 0.121(3) Uani 0.8852(10) 1 d D U P P 1
H6_42 H 0.501619 0.923827 -0.359456 0.145 Uiso 0.8852(10) 1 calc R U P P 1
F1_42 F 0.5558(5) 0.8683(4) -0.3033(4) 0.151(3) Uani 0.8852(10) 1 d D U P P 1
F2_42 F 0.6039(4) 0.9201(4) -0.2562(3) 0.134(3) Uani 0.8852(10) 1 d D U P P 1
O1_43 O 1.0068(11) 0.9784(8) 0.7740(6) 0.042(4) Uani 0.363(5) 1 d D U P N 2
C1_43 C 1.0555(7) 0.9719(5) 0.7314(5) 0.048(2) Uani 0.363(5) 1 d D U P N 2
C2_43 C 1.0753(8) 0.9168(6) 0.7050(5) 0.069(3) Uani 0.363(5) 1 d D U P N 2
F1_43 F 1.1136(8) 0.8800(6) 0.7232(5) 0.103(5) Uani 0.363(5) 1 d D U P N 2
F2_43 F 1.1095(9) 0.9152(6) 0.6590(5) 0.091(5) Uani 0.363(5) 1 d D U P N 2
F3_43 F 1.0228(7) 0.9025(6) 0.7105(5) 0.092(4) Uani 0.363(5) 1 d D U P N 2
C3_43 C 1.0279(8) 1.0144(6) 0.7005(5) 0.061(3) Uani 0.363(5) 1 d D U P N 2
F4_43 F 0.9932(10) 1.0604(6) 0.7268(6) 0.093(5) Uani 0.363(5) 1 d D U P N 2
F5_43 F 0.9871(10) 0.9990(10) 0.6844(8) 0.093(6) Uani 0.363(5) 1 d D U P N 2
F6_43 F 1.0765(9) 1.0213(7) 0.6638(5) 0.086(5) Uani 0.363(5) 1 d D U P N 2
C4_43 C 1.1188(7) 0.9780(7) 0.7375(5) 0.065(3) Uani 0.363(5) 1 d D U P N 2
F7_43 F 1.1099(10) 1.0285(7) 0.7465(8) 0.100(5) Uani 0.363(5) 1 d D U P N 2
F8_43 F 1.1724(7) 0.9623(7) 0.6986(5) 0.089(4) Uani 0.363(5) 1 d D U P N 2
F9_43 F 1.1334(8) 0.9505(9) 0.7715(6) 0.109(6) Uani 0.363(5) 1 d D U P N 2
O1_44 O 0.4836(7) 0.8081(10) 0.5048(8) 0.044(4) Uani 0.339(4) 1 d D U P O 2
C1_44 C 0.5510(7) 0.7872(5) 0.4895(5) 0.050(2) Uani 0.339(4) 1 d D U P O 2
C2_44 C 0.5833(7) 0.8229(6) 0.5051(6) 0.062(3) Uani 0.339(4) 1 d D U P O 2
F1_44 F 0.5762(10) 0.8645(7) 0.4811(7) 0.084(4) Uani 0.339(4) 1 d D U P O 2
F2_44 F 0.6471(5) 0.7951(6) 0.5017(5) 0.057(3) Uani 0.339(4) 1 d D U P O 2
F3_44 F 0.5482(6) 0.8430(8) 0.5506(5) 0.093(5) Uani 0.339(4) 1 d D U P O 2
C3_44 C 0.5739(8) 0.7345(6) 0.5131(6) 0.071(3) Uani 0.339(4) 1 d D U P O 2
F4_44 F 0.5320(9) 0.7073(7) 0.5147(7) 0.094(4) Uani 0.339(4) 1 d D U P O 2
F5_44 F 0.5688(12) 0.7470(10) 0.5569(6) 0.095(5) Uani 0.339(4) 1 d D U P O 2
F6_44 F 0.6361(8) 0.7047(7) 0.4907(6) 0.100(5) Uani 0.339(4) 1 d D U P O 2
C4_44 C 0.5785(7) 0.7709(6) 0.4351(5) 0.045(3) Uani 0.339(4) 1 d D U P O 2
F7_44 F 0.5639(10) 0.7281(7) 0.4272(8) 0.061(4) Uani 0.339(4) 1 d D U P O 2
F8_44 F 0.6451(5) 0.7588(6) 0.4171(4) 0.047(3) Uani 0.339(4) 1 d D U P O 2
F9_44 F 0.5506(7) 0.8042(6) 0.4094(5) 0.079(4) Uani 0.339(4) 1 d D U P O 2
O1_45 O 0.9074(5) 0.9295(5) 0.8131(4) 0.044(2) Uani 0.456(6) 1 d D U P N 2
C1_45 C 0.8480(6) 0.9359(4) 0.8074(4) 0.046(2) Uani 0.456(6) 1 d D U P N 2
C2_45 C 0.8326(7) 0.9772(5) 0.7727(5) 0.063(3) Uani 0.456(6) 1 d D U P N 2
F1_45 F 0.8688(11) 0.9614(7) 0.7276(5) 0.096(5) Uani 0.456(6) 1 d D U P N 2
F2_45 F 0.7724(6) 0.9915(5) 0.7716(6) 0.089(4) Uani 0.456(6) 1 d D U P N 2
F3_45 F 0.8503(7) 1.0178(4) 0.7804(5) 0.086(4) Uani 0.456(6) 1 d D U P N 2
C3_45 C 0.7910(6) 0.9520(6) 0.8567(5) 0.067(3) Uani 0.456(6) 1 d D U P N 2
F4_45 F 0.8091(11) 0.9280(8) 0.8910(5) 0.077(5) Uani 0.456(6) 1 d D U P N 2
F5_45 F 0.7747(7) 1.0043(5) 0.8672(6) 0.105(4) Uani 0.456(6) 1 d D U P N 2
F6_45 F 0.7365(6) 0.9440(7) 0.8564(6) 0.101(4) Uani 0.456(6) 1 d D U P N 2
C4_45 C 0.8501(7) 0.8816(5) 0.7890(5) 0.064(3) Uani 0.456(6) 1 d D U P N 2
F7_45 F 0.8427(7) 0.8500(5) 0.8239(4) 0.080(3) Uani 0.456(6) 1 d D U P N 2
F8_45 F 0.7992(7) 0.8877(5) 0.7725(5) 0.088(4) Uani 0.456(6) 1 d D U P N 2
F9_45 F 0.9072(7) 0.8558(5) 0.7558(5) 0.097(4) Uani 0.456(6) 1 d D U P N 2
O1_46 O 0.9176(7) 1.0028(5) 0.8682(5) 0.037(3) Uani 0.326(5) 1 d D U P N 2
C1_46 C 0.9121(6) 1.0463(5) 0.8941(5) 0.048(2) Uani 0.326(5) 1 d D U P N 2
C2_46 C 0.9811(7) 1.0552(6) 0.8802(6) 0.061(3) Uani 0.326(5) 1 d D U P N 2
F1_46 F 0.9938(7) 1.0779(6) 0.8401(5) 0.072(4) Uani 0.326(5) 1 d D U P N 2
F2_46 F 0.9819(10) 1.0867(8) 0.9139(7) 0.089(5) Uani 0.326(5) 1 d D U P N 2
F3_46 F 1.0303(7) 1.0096(5) 0.8745(7) 0.078(4) Uani 0.326(5) 1 d D U P N 2
C3_46 C 0.8883(9) 1.0384(6) 0.9480(5) 0.069(3) Uani 0.326(5) 1 d D U P N 2
F4_46 F 0.8365(9) 1.0200(8) 0.9586(7) 0.083(4) Uani 0.326(5) 1 d D U P N 2
F5_46 F 0.9404(10) 1.0040(8) 0.9572(7) 0.082(5) Uani 0.326(5) 1 d D U P N 2
F6_46 F 0.8652(11) 1.0837(6) 0.9749(6) 0.094(5) Uani 0.326(5) 1 d D U P N 2
C4_46 C 0.8605(7) 1.0950(5) 0.8833(6) 0.056(3) Uani 0.326(5) 1 d D U P N 2
F7_46 F 0.7978(6) 1.0953(6) 0.9043(7) 0.069(4) Uani 0.326(5) 1 d D U P N 2
F8_46 F 0.8618(9) 1.1402(5) 0.8993(7) 0.073(4) Uani 0.326(5) 1 d D U P N 2
F9_46 F 0.8751(10) 1.0938(6) 0.8363(5) 0.065(4) Uani 0.326(5) 1 d D U P N 2
O1_47 O 0.3706(10) 0.7592(7) 0.1718(6) 0.052(2) Uani 0.325(5) 1 d D U P J 2
C1_47 C 0.3764(7) 0.7281(5) 0.1353(5) 0.0526(15) Uani 0.325(5) 1 d D U P J 2
C2_47 C 0.4434(8) 0.7252(7) 0.0946(5) 0.057(2) Uani 0.325(5) 1 d D U P J 2
F1_47 F 0.4429(9) 0.7677(7) 0.0718(7) 0.066(3) Uani 0.325(5) 1 d D U P J 2
F2_47 F 0.4626(9) 0.6859(6) 0.0620(5) 0.072(3) Uani 0.325(5) 1 d D U P J 2
F3_47 F 0.4930(7) 0.7171(7) 0.1125(6) 0.071(3) Uani 0.325(5) 1 d D U P J 2
C3_47 C 0.3802(8) 0.6717(6) 0.1499(6) 0.0589(18) Uani 0.325(5) 1 d D U P J 2
F4_47 F 0.3322(9) 0.6725(8) 0.1904(5) 0.069(3) Uani 0.325(5) 1 d D U P J 2
F5_47 F 0.4398(8) 0.6463(6) 0.1543(6) 0.060(3) Uani 0.325(5) 1 d D U P J 2
F6_47 F 0.3737(10) 0.6411(6) 0.1190(6) 0.070(3) Uani 0.325(5) 1 d D U P J 2
C4_47 C 0.3176(8) 0.7498(6) 0.1155(5) 0.0622(18) Uani 0.325(5) 1 d D U P J 2
F7_47 F 0.2607(7) 0.7421(7) 0.1421(6) 0.074(3) Uani 0.325(5) 1 d D U P J 2
F8_47 F 0.3319(8) 0.7251(6) 0.0732(5) 0.066(3) Uani 0.325(5) 1 d D U P J 2
F9_47 F 0.3115(9) 0.8000(5) 0.1078(7) 0.073(3) Uani 0.325(5) 1 d D U P J 2
O1_48 O 0.4361(8) 0.7333(7) 0.2441(7) 0.058(3) Uani 0.452(6) 1 d D U P J 2
C1_48 C 0.4859(7) 0.6996(5) 0.2568(4) 0.0448(14) Uani 0.452(6) 1 d D U P J 2
C2_48 C 0.4687(8) 0.6517(5) 0.2789(5) 0.061(2) Uani 0.452(6) 1 d D U P J 2
F1_48 F 0.4225(7) 0.6678(6) 0.3222(5) 0.082(3) Uani 0.452(6) 1 d D U P J 2
F2_48 F 0.5182(9) 0.6138(9) 0.2883(9) 0.078(4) Uani 0.452(6) 1 d D U P J 2
F3_48 F 0.4491(8) 0.6250(6) 0.2537(6) 0.084(3) Uani 0.452(6) 1 d D U P J 2
C3_48 C 0.5522(7) 0.6809(5) 0.2137(4) 0.0496(19) Uani 0.452(6) 1 d D U P J 2
F4_48 F 0.5604(6) 0.7170(4) 0.1844(4) 0.059(2) Uani 0.452(6) 1 d D U P J 2
F5_48 F 0.5538(6) 0.6414(4) 0.1860(4) 0.069(3) Uani 0.452(6) 1 d D U P J 2
F6_48 F 0.6064(6) 0.6643(5) 0.2266(5) 0.063(3) Uani 0.452(6) 1 d D U P J 2
C4_48 C 0.4959(7) 0.7323(5) 0.2946(5) 0.0597(19) Uani 0.452(6) 1 d D U P J 2
F7_48 F 0.5265(7) 0.7653(5) 0.2709(4) 0.077(3) Uani 0.452(6) 1 d D U P J 2
F8_48 F 0.5248(7) 0.7015(7) 0.3218(5) 0.076(3) Uani 0.452(6) 1 d D U P J 2
F9_48 F 0.4352(6) 0.7631(5) 0.3228(5) 0.084(3) Uani 0.452(6) 1 d D U P J 2
O1_49 O 0.3578(11) 0.8199(8) 0.5219(8) 0.051(4) Uani 0.391(6) 1 d D U P O 2
C1_49 C 0.3234(7) 0.8127(5) 0.4950(5) 0.058(3) Uani 0.391(6) 1 d D U P O 2
C2_49 C 0.2528(8) 0.8141(7) 0.5282(6) 0.080(3) Uani 0.391(6) 1 d D U P O 2
F1_49 F 0.2201(11) 0.8641(7) 0.5442(11) 0.127(7) Uani 0.391(6) 1 d D U P O 2
F2_49 F 0.2249(8) 0.7930(7) 0.5049(7) 0.100(4) Uani 0.391(6) 1 d D U P O 2
F3_49 F 0.2499(8) 0.7870(7) 0.5673(5) 0.087(4) Uani 0.391(6) 1 d D U P O 2
C3_49 C 0.3612(9) 0.7577(6) 0.4665(6) 0.092(4) Uani 0.391(6) 1 d D U P O 2
F4_49 F 0.4274(8) 0.7451(9) 0.4467(9) 0.139(7) Uani 0.391(6) 1 d D U P O 2
F5_49 F 0.3461(12) 0.7220(7) 0.4954(7) 0.114(6) Uani 0.391(6) 1 d D U P O 2
F6_49 F 0.3442(10) 0.7565(9) 0.4287(6) 0.130(5) Uani 0.391(6) 1 d D U P O 2
C4_49 C 0.3209(9) 0.8556(6) 0.4594(6) 0.083(4) Uani 0.391(6) 1 d D U P O 2
F7_49 F 0.3821(7) 0.8424(7) 0.4298(5) 0.094(4) Uani 0.391(6) 1 d D U P O 2
F8_49 F 0.2809(10) 0.8586(8) 0.4354(8) 0.129(5) Uani 0.391(6) 1 d D U P O 2
F9_49 F 0.2972(10) 0.9053(6) 0.4793(7) 0.122(6) Uani 0.391(6) 1 d D U P O 2
O1_50 O 0.3890(15) 0.9045(8) 0.5461(10) 0.043(4) Uani 0.317(5) 1 d D U P O 2
C1_50 C 0.3633(7) 0.9534(6) 0.5686(5) 0.051(2) Uani 0.317(5) 1 d D U P O 2
C2_50 C 0.3768(8) 0.9503(7) 0.6168(6) 0.069(3) Uani 0.317(5) 1 d D U P O 2
F1_50 F 0.3276(10) 0.9367(8) 0.6487(6) 0.093(5) Uani 0.317(5) 1 d D U P O 2
F2_50 F 0.3732(11) 0.9965(6) 0.6342(7) 0.094(5) Uani 0.317(5) 1 d D U P O 2
F3_50 F 0.4381(7) 0.9168(6) 0.6104(6) 0.074(4) Uani 0.317(5) 1 d D U P O 2
C3_50 C 0.3954(9) 0.9912(6) 0.5376(6) 0.060(3) Uani 0.317(5) 1 d D U P O 2
F4_50 F 0.4059(10) 0.9801(7) 0.4916(5) 0.073(4) Uani 0.317(5) 1 d D U P O 2
F5_50 F 0.4541(9) 0.9831(9) 0.5449(8) 0.077(4) Uani 0.317(5) 1 d D U P O 2
F6_50 F 0.3573(9) 1.0411(5) 0.5540(7) 0.079(4) Uani 0.317(5) 1 d D U P O 2
C4_50 C 0.2858(8) 0.9754(6) 0.5804(6) 0.068(3) Uani 0.317(5) 1 d D U P O 2
F7_50 F 0.2754(10) 0.9965(8) 0.5405(7) 0.086(5) Uani 0.317(5) 1 d D U P O 2
F8_50 F 0.2551(9) 1.0147(6) 0.6135(6) 0.096(5) Uani 0.317(5) 1 d D U P O 2
F9_50 F 0.2628(8) 0.9361(7) 0.5947(7) 0.080(5) Uani 0.317(5) 1 d D U P O 2
Tl1_52 Tl 0.34152(2) 0.67608(2) -0.10199(2) 0.03009(9) Uani 0.9317(10) 1 d D U
P Q 1
Al2_52 Al 0.39932(10) 0.57221(8) -0.08500(7) 0.0253(4) Uani 0.9317(10) 1 d D U
P Q 1
Al3_52 Al 0.30829(14) 0.60311(11) -0.14427(10) 0.0258(5) Uani 0.9317(10) 1 d D
U P Q 1
Al1_52 Al 0.24688(10) 0.64070(9) -0.03568(7) 0.0285(5) Uani 0.9317(10) 1 d D U
P Q 1
C1A_52 C 0.1769(3) 0.6142(2) 0.0244(2) 0.0297(10) Uani 0.9317(10) 1 d D U P Q 1
C2A_52 C 0.1400(3) 0.6431(3) -0.0042(2) 0.0343(10) Uani 0.9317(10) 1 d D U P Q
1
C3A_52 C 0.1401(3) 0.6954(3) -0.0019(2) 0.0361(10) Uani 0.9317(10) 1 d D U P Q
1
C4A_52 C 0.1764(3) 0.6996(2) 0.0282(2) 0.0315(10) Uani 0.9317(10) 1 d D U P Q 1
C5A_52 C 0.1991(3) 0.6492(2) 0.0444(2) 0.0274(10) Uani 0.9317(10) 1 d D U P Q 1
C10A_52 C 0.2360(4) 0.6373(3) 0.0796(2) 0.0381(16) Uani 0.9317(10) 1 d D U P Q
1
H10A_52 H 0.245018 0.668748 0.087322 0.057 Uiso 0.9317(10) 1 calc R U P Q 1
H10B_52 H 0.208243 0.627262 0.108819 0.057 Uiso 0.9317(10) 1 calc R U P Q 1
H10C_52 H 0.278626 0.608263 0.065599 0.057 Uiso 0.9317(10) 1 calc R U P Q 1
C9A_52 C 0.1883(4) 0.7480(3) 0.0414(3) 0.0483(19) Uani 0.9317(10) 1 d D U P Q 1
H9AA_52 H 0.214825 0.739575 0.062724 0.072 Uiso 0.9317(10) 1 calc R U P Q 1
H9AB_52 H 0.212805 0.760644 0.012432 0.072 Uiso 0.9317(10) 1 calc R U P Q 1
H9AC_52 H 0.144903 0.775584 0.057743 0.072 Uiso 0.9317(10) 1 calc R U P Q 1
C8A_52 C 0.1046(5) 0.7395(4) -0.0261(3) 0.061(2) Uani 0.9317(10) 1 d D U P Q 1
H8AA_52 H 0.112148 0.771881 -0.019228 0.091 Uiso 0.9317(10) 1 calc R U P Q 1
H8AB_52 H 0.122413 0.729838 -0.060723 0.091 Uiso 0.9317(10) 1 calc R U P Q 1
H8AC_52 H 0.056181 0.745206 -0.014089 0.091 Uiso 0.9317(10) 1 calc R U P Q 1
C7A_52 C 0.1029(4) 0.6225(4) -0.0293(3) 0.055(2) Uani 0.9317(10) 1 d D U P Q 1
H7AA_52 H 0.111341 0.584922 -0.025378 0.082 Uiso 0.9317(10) 1 calc R U P Q 1
H7AB_52 H 0.054493 0.641996 -0.015445 0.082 Uiso 0.9317(10) 1 calc R U P Q 1
H7AC_52 H 0.118788 0.627278 -0.063390 0.082 Uiso 0.9317(10) 1 calc R U P Q 1
C6A_52 C 0.1857(4) 0.5576(3) 0.0342(3) 0.0454(17) Uani 0.9317(10) 1 d D U P Q 1
H6AA_52 H 0.165550 0.542756 0.015598 0.068 Uiso 0.9317(10) 1 calc R U P Q 1
H6AB_52 H 0.233801 0.537122 0.025130 0.068 Uiso 0.9317(10) 1 calc R U P Q 1
H6AC_52 H 0.163423 0.556113 0.068356 0.068 Uiso 0.9317(10) 1 calc R U P Q 1
C1B_52 C 0.4648(3) 0.5519(2) -0.0403(2) 0.0266(10) Uani 0.9317(10) 1 d D U P Q
1
C2B_52 C 0.5072(3) 0.5440(2) -0.0891(2) 0.0258(9) Uani 0.9317(10) 1 d D U P Q 1
C3B_52 C 0.4959(3) 0.5040(2) -0.1124(2) 0.0265(10) Uani 0.9317(10) 1 d D U P Q
1
C4B_52 C 0.4468(3) 0.4872(2) -0.0785(2) 0.0267(10) Uani 0.9317(10) 1 d D U P Q
1
C5B_52 C 0.4272(3) 0.5169(2) -0.0337(2) 0.0274(10) Uani 0.9317(10) 1 d D U P Q
1
C10B_52 C 0.3787(4) 0.5108(3) 0.0130(2) 0.0400(16) Uani 0.9317(10) 1 d D U P Q
1
H10D_52 H 0.359472 0.484335 0.008052 0.060 Uiso 0.9317(10) 1 calc R U P Q 1
H10E_52 H 0.402484 0.499379 0.035815 0.060 Uiso 0.9317(10) 1 calc R U P Q 1
H10F_52 H 0.342521 0.544668 0.025630 0.060 Uiso 0.9317(10) 1 calc R U P Q 1
C9B_52 C 0.4218(4) 0.4436(3) -0.0859(3) 0.0382(15) Uani 0.9317(10) 1 d D U P Q
1
H9BA_52 H 0.387762 0.440914 -0.056108 0.057 Uiso 0.9317(10) 1 calc R U P Q 1
H9BB_52 H 0.401784 0.451266 -0.111124 0.057 Uiso 0.9317(10) 1 calc R U P Q 1
H9BC_52 H 0.459529 0.410105 -0.095308 0.057 Uiso 0.9317(10) 1 calc R U P Q 1
C8B_52 C 0.5348(4) 0.4814(3) -0.1638(2) 0.0396(16) Uani 0.9317(10) 1 d D U P Q
1
H8BA_52 H 0.565412 0.500661 -0.178899 0.059 Uiso 0.9317(10) 1 calc R U P Q 1
H8BB_52 H 0.560946 0.444024 -0.164857 0.059 Uiso 0.9317(10) 1 calc R U P Q 1
H8BC_52 H 0.503287 0.484784 -0.181032 0.059 Uiso 0.9317(10) 1 calc R U P Q 1
C7B_52 C 0.5562(4) 0.5715(3) -0.1128(3) 0.0375(15) Uani 0.9317(10) 1 d D U P Q
1
H7BA_52 H 0.578398 0.558109 -0.146607 0.056 Uiso 0.9317(10) 1 calc R U P Q 1
H7BB_52 H 0.532095 0.609545 -0.109988 0.056 Uiso 0.9317(10) 1 calc R U P Q 1
H7BC_52 H 0.590094 0.564885 -0.097188 0.056 Uiso 0.9317(10) 1 calc R U P Q 1
C6B_52 C 0.4581(4) 0.5912(3) -0.0022(3) 0.0385(16) Uani 0.9317(10) 1 d D U P Q
1
H6BA_52 H 0.425345 0.587989 0.028111 0.058 Uiso 0.9317(10) 1 calc R U P Q 1
H6BB_52 H 0.501908 0.584247 0.001736 0.058 Uiso 0.9317(10) 1 calc R U P Q 1
H6BC_52 H 0.442691 0.626976 -0.011485 0.058 Uiso 0.9317(10) 1 calc R U P Q 1
C1C_52 C 0.2501(3) 0.6188(2) -0.1945(2) 0.0333(11) Uani 0.9317(10) 1 d D U P Q
1
C2C_52 C 0.3184(3) 0.6143(3) -0.2206(2) 0.0359(11) Uani 0.9317(10) 1 d D U P Q
1
C3C_52 C 0.3604(3) 0.5630(3) -0.2189(2) 0.0343(11) Uani 0.9317(10) 1 d D U P Q
1
C4C_52 C 0.3196(3) 0.5352(2) -0.1916(2) 0.0294(10) Uani 0.9317(10) 1 d D U P Q
1
C5C_52 C 0.2517(3) 0.5691(2) -0.1765(2) 0.0280(10) Uani 0.9317(10) 1 d D U P Q
1
C10C_52 C 0.1927(4) 0.5526(4) -0.1500(3) 0.054(2) Uani 0.9317(10) 1 d D U P Q 1
H10G_52 H 0.151004 0.582834 -0.143468 0.081 Uiso 0.9317(10) 1 calc R U P Q 1
H10H_52 H 0.191377 0.524295 -0.169489 0.081 Uiso 0.9317(10) 1 calc R U P Q 1
H10I_52 H 0.196995 0.539849 -0.119797 0.081 Uiso 0.9317(10) 1 calc R U P Q 1
C9C_52 C 0.3430(5) 0.4776(3) -0.1840(3) 0.055(2) Uani 0.9317(10) 1 d D U P Q 1
H9CA_52 H 0.304637 0.468262 -0.163654 0.083 Uiso 0.9317(10) 1 calc R U P Q 1
H9CB_52 H 0.362738 0.456294 -0.214896 0.083 Uiso 0.9317(10) 1 calc R U P Q 1
H9CC_52 H 0.376984 0.470872 -0.168440 0.083 Uiso 0.9317(10) 1 calc R U P Q 1
C8C_52 C 0.4354(4) 0.5412(4) -0.2435(3) 0.065(2) Uani 0.9317(10) 1 d D U P Q 1
H8CA_52 H 0.452581 0.504547 -0.236625 0.098 Uiso 0.9317(10) 1 calc R U P Q 1
H8CB_52 H 0.445993 0.542483 -0.278068 0.098 Uiso 0.9317(10) 1 calc R U P Q 1
H8CC_52 H 0.456597 0.562333 -0.231857 0.098 Uiso 0.9317(10) 1 calc R U P Q 1
C7C_52 C 0.3407(6) 0.6567(4) -0.2467(3) 0.069(2) Uani 0.9317(10) 1 d D U P Q 1
H7CA_52 H 0.301519 0.688665 -0.242097 0.103 Uiso 0.9317(10) 1 calc R U P Q 1
H7CB_52 H 0.372590 0.664462 -0.234302 0.103 Uiso 0.9317(10) 1 calc R U P Q 1
H7CC_52 H 0.362692 0.644761 -0.280881 0.103 Uiso 0.9317(10) 1 calc R U P Q 1
C6C_52 C 0.1886(4) 0.6663(3) -0.1865(4) 0.062(2) Uani 0.9317(10) 1 d D U P Q 1
H6CA_52 H 0.201563 0.695155 -0.202794 0.094 Uiso 0.9317(10) 1 calc R U P Q 1
H6CB_52 H 0.157640 0.657831 -0.199434 0.094 Uiso 0.9317(10) 1 calc R U P Q 1
H6CC_52 H 0.166318 0.677238 -0.152223 0.094 Uiso 0.9317(10) 1 calc R U P Q 1
Tl1_13 Tl 0.2982(3) 0.6221(2) -0.12850(18) 0.0341(13) Uani 0.0683(10) 1 d D U P
Q 2
Al2_13 Al 0.3326(10) 0.7007(7) -0.0937(7) 0.030(2) Uani 0.0683(10) 1 d D U P Q
2
Al3_13 Al 0.3761(8) 0.5850(8) -0.0724(6) 0.023(2) Uani 0.0683(10) 1 d D U P Q 2
Al1_13 Al 0.2294(8) 0.6532(8) -0.0331(5) 0.029(2) Uani 0.0683(10) 1 d D U P Q 2
C1A_13 C 0.1621(15) 0.7000(12) 0.0380(8) 0.034(2) Uani 0.0683(10) 1 d D U P Q 2
C2A_13 C 0.1785(15) 0.6456(14) 0.0446(6) 0.032(2) Uani 0.0683(10) 1 d D U P Q 2
C3A_13 C 0.1517(14) 0.6231(13) 0.0164(9) 0.032(2) Uani 0.0683(10) 1 d D U P Q 2
C4A_13 C 0.1194(10) 0.6632(14) -0.0076(10) 0.033(2) Uani 0.0683(10) 1 d D U P Q
2
C5A_13 C 0.1257(11) 0.7109(11) 0.0059(10) 0.034(2) Uani 0.0683(10) 1 d D U P Q
2
C10A_13 C 0.098(3) 0.7643(14) -0.010(2) 0.041(5) Uani 0.0683(10) 1 d D U P Q 2
H10A_13 H 0.109329 0.790379 0.004533 0.061 Uiso 0.0683(10) 1 calc R U P Q 2
H10B_13 H 0.116637 0.762712 -0.044982 0.061 Uiso 0.0683(10) 1 calc R U P Q 2
H10C_13 H 0.048461 0.774554 -0.000266 0.061 Uiso 0.0683(10) 1 calc R U P Q 2
C9A_13 C 0.085(2) 0.657(3) -0.0419(19) 0.036(4) Uani 0.0683(10) 1 d D U P Q 2
H9AA_13 H 0.066840 0.691011 -0.053223 0.054 Uiso 0.0683(10) 1 calc R U P Q 2
H9AB_13 H 0.117508 0.631618 -0.069132 0.054 Uiso 0.0683(10) 1 calc R U P Q 2
H9AC_13 H 0.048065 0.643708 -0.025539 0.054 Uiso 0.0683(10) 1 calc R U P Q 2
C8A_13 C 0.157(3) 0.5659(15) 0.015(2) 0.036(5) Uani 0.0683(10) 1 d D U P Q 2
H8AA_13 H 0.182462 0.547681 0.035272 0.055 Uiso 0.0683(10) 1 calc R U P Q 2
H8AB_13 H 0.111796 0.563396 0.026715 0.055 Uiso 0.0683(10) 1 calc R U P Q 2
H8AC_13 H 0.180348 0.549439 -0.017958 0.055 Uiso 0.0683(10) 1 calc R U P Q 2
C7A_13 C 0.219(3) 0.616(2) 0.0745(15) 0.032(5) Uani 0.0683(10) 1 d D U P Q 2
H7AA_13 H 0.223039 0.579181 0.072873 0.048 Uiso 0.0683(10) 1 calc R U P Q 2
H7AB_13 H 0.264425 0.619161 0.062354 0.048 Uiso 0.0683(10) 1 calc R U P Q 2
H7AC_13 H 0.196966 0.631938 0.107816 0.048 Uiso 0.0683(10) 1 calc R U P Q 2
C6A_13 C 0.179(3) 0.7403(19) 0.0612(18) 0.034(5) Uani 0.0683(10) 1 d D U P Q 2
H6AA_13 H 0.161775 0.774894 0.050300 0.051 Uiso 0.0683(10) 1 calc R U P Q 2
H6AB_13 H 0.158740 0.742328 0.096043 0.051 Uiso 0.0683(10) 1 calc R U P Q 2
H6AC_13 H 0.228230 0.729932 0.052443 0.051 Uiso 0.0683(10) 1 calc R U P Q 2
C1B_13 C 0.3262(17) 0.7718(9) -0.1334(11) 0.033(2) Uani 0.0683(10) 1 d D U P Q
2
C2B_13 C 0.3951(15) 0.7382(12) -0.1466(10) 0.034(2) Uani 0.0683(10) 1 d D U P Q
2
C3B_13 C 0.4144(14) 0.7347(13) -0.1057(13) 0.037(2) Uani 0.0683(10) 1 d D U P Q
2
C4B_13 C 0.3578(19) 0.7670(12) -0.0680(12) 0.038(2) Uani 0.0683(10) 1 d D U P Q
2
C5B_13 C 0.3025(17) 0.7890(8) -0.0843(12) 0.035(2) Uani 0.0683(10) 1 d D U P Q
2
C10B_13 C 0.232(2) 0.8222(18) -0.055(2) 0.037(6) Uani 0.0683(10) 1 d D U P Q 2
H10D_13 H 0.228836 0.828486 -0.021867 0.056 Uiso 0.0683(10) 1 calc R U P Q 2
H10E_13 H 0.218982 0.856074 -0.068248 0.056 Uiso 0.0683(10) 1 calc R U P Q 2
H10F_13 H 0.200573 0.803702 -0.055448 0.056 Uiso 0.0683(10) 1 calc R U P Q 2
C9B_13 C 0.353(4) 0.773(3) -0.0164(14) 0.043(5) Uani 0.0683(10) 1 d D U P Q 2
H9BA_13 H 0.308696 0.798124 0.002286 0.065 Uiso 0.0683(10) 1 calc R U P Q 2
H9BB_13 H 0.360076 0.739174 -0.003447 0.065 Uiso 0.0683(10) 1 calc R U P Q 2
H9BC_13 H 0.388011 0.787333 -0.014773 0.065 Uiso 0.0683(10) 1 calc R U P Q 2
C8B_13 C 0.4817(19) 0.705(2) -0.101(2) 0.045(5) Uani 0.0683(10) 1 d D U P Q 2
H8BA_13 H 0.513114 0.685505 -0.131243 0.067 Uiso 0.0683(10) 1 calc R U P Q 2
H8BB_13 H 0.499684 0.730464 -0.091227 0.067 Uiso 0.0683(10) 1 calc R U P Q 2
H8BC_13 H 0.476108 0.680681 -0.076158 0.067 Uiso 0.0683(10) 1 calc R U P Q 2
C7B_13 C 0.440(2) 0.716(2) -0.1969(12) 0.035(6) Uani 0.0683(10) 1 d D U P Q 2
H7BA_13 H 0.413330 0.724362 -0.218127 0.053 Uiso 0.0683(10) 1 calc R U P Q 2
H7BB_13 H 0.475578 0.731843 -0.207270 0.053 Uiso 0.0683(10) 1 calc R U P Q 2
H7BC_13 H 0.460373 0.677762 -0.198042 0.053 Uiso 0.0683(10) 1 calc R U P Q 2
C6B_13 C 0.290(3) 0.784(2) -0.1695(18) 0.032(5) Uani 0.0683(10) 1 d D U P Q 2
H6BA_13 H 0.321418 0.765493 -0.200762 0.048 Uiso 0.0683(10) 1 calc R U P Q 2
H6BB_13 H 0.251423 0.771971 -0.159315 0.048 Uiso 0.0683(10) 1 calc R U P Q 2
H6BC_13 H 0.275332 0.821983 -0.171913 0.048 Uiso 0.0683(10) 1 calc R U P Q 2
C1C_13 C 0.4236(16) 0.5007(9) -0.0625(12) 0.028(2) Uani 0.0683(10) 1 d D U P Q
2
C2C_13 C 0.4664(12) 0.5132(11) -0.1049(11) 0.028(2) Uani 0.0683(10) 1 d D U P Q
2
C3C_13 C 0.4886(10) 0.5532(14) -0.0925(12) 0.028(2) Uani 0.0683(10) 1 d D U P Q
2
C4C_13 C 0.4600(14) 0.5648(14) -0.0423(11) 0.027(2) Uani 0.0683(10) 1 d D U P Q
2
C5C_13 C 0.4195(16) 0.5327(13) -0.0236(10) 0.028(2) Uani 0.0683(10) 1 d D U P Q
2
C10C_13 C 0.381(3) 0.532(2) 0.0282(11) 0.030(5) Uani 0.0683(10) 1 d D U P Q 2
H10G_13 H 0.386205 0.557456 0.047812 0.045 Uiso 0.0683(10) 1 calc R U P Q 2
H10H_13 H 0.333057 0.540082 0.032573 0.045 Uiso 0.0683(10) 1 calc R U P Q 2
H10I_13 H 0.398192 0.496209 0.037886 0.045 Uiso 0.0683(10) 1 calc R U P Q 2
C9C_13 C 0.473(3) 0.604(2) -0.014(2) 0.027(5) Uani 0.0683(10) 1 d D U P Q 2
H9CA_13 H 0.447541 0.604796 0.019818 0.041 Uiso 0.0683(10) 1 calc R U P Q 2
H9CB_13 H 0.521095 0.592463 -0.019104 0.041 Uiso 0.0683(10) 1 calc R U P Q 2
H9CC_13 H 0.458354 0.638629 -0.025087 0.041 Uiso 0.0683(10) 1 calc R U P Q 2
C8C_13 C 0.535(2) 0.576(2) -0.1276(19) 0.030(5) Uani 0.0683(10) 1 d D U P Q 2
H8CA_13 H 0.546839 0.560689 -0.159968 0.045 Uiso 0.0683(10) 1 calc R U P Q 2
H8CB_13 H 0.513358 0.614676 -0.125726 0.045 Uiso 0.0683(10) 1 calc R U P Q 2
H8CC_13 H 0.576668 0.569122 -0.119784 0.045 Uiso 0.0683(10) 1 calc R U P Q 2
C7C_13 C 0.492(3) 0.485(2) -0.1540(14) 0.032(5) Uani 0.0683(10) 1 d D U P Q 2
H7CA_13 H 0.469196 0.459527 -0.153870 0.048 Uiso 0.0683(10) 1 calc R U P Q 2
H7CB_13 H 0.482046 0.511004 -0.176621 0.048 Uiso 0.0683(10) 1 calc R U P Q 2
H7CC_13 H 0.540434 0.466982 -0.163647 0.048 Uiso 0.0683(10) 1 calc R U P Q 2
C6C_13 C 0.391(3) 0.4597(16) -0.062(2) 0.031(5) Uani 0.0683(10) 1 d D U P Q 2
H6CA_13 H 0.403621 0.444346 -0.094768 0.046 Uiso 0.0683(10) 1 calc R U P Q 2
H6CB_13 H 0.406287 0.431893 -0.042547 0.046 Uiso 0.0683(10) 1 calc R U P Q 2
H6CC_13 H 0.341960 0.476223 -0.048473 0.046 Uiso 0.0683(10) 1 calc R U P Q 2
Tl1_14 Tl 0.47491(2) 0.89889(2) -0.17339(2) 0.03480(10) Uani 0.8852(10) 1 d D U
P P 1
Al2_14 Al 0.34016(12) 0.96338(8) -0.14001(8) 0.0298(5) Uani 0.8852(10) 1 d D U
P P 1
Al3_14 Al 0.43154(19) 0.92565(12) -0.07579(11) 0.0282(5) Uani 0.8852(10) 1 d D
U P P 1
Al1_14 Al 0.3903(3) 0.84742(19) -0.1213(2) 0.0305(8) Uani 0.8852(10) 1 d D U P
P 1
C1A_14 C 0.3140(3) 0.8084(2) -0.0919(2) 0.0318(10) Uani 0.8852(10) 1 d D U P P
1
C2A_14 C 0.3680(3) 0.7857(3) -0.0743(2) 0.0377(11) Uani 0.8852(10) 1 d D U P P
1
C3A_14 C 0.4267(3) 0.7601(2) -0.1138(3) 0.0405(12) Uani 0.8852(10) 1 d D U P P
1
C4A_14 C 0.4098(3) 0.7669(2) -0.1557(3) 0.0358(11) Uani 0.8852(10) 1 d D U P P
1
C5A_14 C 0.3403(3) 0.7969(2) -0.1422(2) 0.0299(10) Uani 0.8852(10) 1 d D U P P
1
C10A_14 C 0.3015(4) 0.8119(3) -0.1760(3) 0.0387(16) Uani 0.8852(10) 1 d D U P P
1
H10A_14 H 0.331969 0.798945 -0.208833 0.058 Uiso 0.8852(10) 1 calc R U P P 1
H10B_14 H 0.265872 0.796159 -0.167831 0.058 Uiso 0.8852(10) 1 calc R U P P 1
H10C_14 H 0.281206 0.850394 -0.173493 0.058 Uiso 0.8852(10) 1 calc R U P P 1
C9A_14 C 0.4561(4) 0.7479(4) -0.2062(3) 0.055(2) Uani 0.8852(10) 1 d D U P P 1
H9AA_14 H 0.430487 0.758290 -0.228012 0.083 Uiso 0.8852(10) 1 calc R U P P 1
H9AB_14 H 0.491728 0.763622 -0.214238 0.083 Uiso 0.8852(10) 1 calc R U P P 1
H9AC_14 H 0.476406 0.709373 -0.209362 0.083 Uiso 0.8852(10) 1 calc R U P P 1
C8A_14 C 0.4960(4) 0.7310(4) -0.1117(4) 0.066(2) Uani 0.8852(10) 1 d D U P P 1
H8AA_14 H 0.494305 0.731986 -0.078409 0.099 Uiso 0.8852(10) 1 calc R U P P 1
H8AB_14 H 0.510891 0.694229 -0.124915 0.099 Uiso 0.8852(10) 1 calc R U P P 1
H8AC_14 H 0.527753 0.747836 -0.130420 0.099 Uiso 0.8852(10) 1 calc R U P P 1
C7A_14 C 0.3622(6) 0.7849(4) -0.0227(3) 0.058(2) Uani 0.8852(10) 1 d D U P P 1
H7AA_14 H 0.316123 0.805691 -0.002714 0.086 Uiso 0.8852(10) 1 calc R U P P 1
H7AB_14 H 0.372833 0.748439 -0.014377 0.086 Uiso 0.8852(10) 1 calc R U P P 1
H7AC_14 H 0.393798 0.800116 -0.017226 0.086 Uiso 0.8852(10) 1 calc R U P P 1
C6A_14 C 0.2412(4) 0.8378(3) -0.0629(3) 0.0474(19) Uani 0.8852(10) 1 d D U P P
1
H6AA_14 H 0.235987 0.840685 -0.029011 0.071 Uiso 0.8852(10) 1 calc R U P P 1
H6AB_14 H 0.227321 0.873187 -0.073370 0.071 Uiso 0.8852(10) 1 calc R U P P 1
H6AC_14 H 0.212973 0.818560 -0.067672 0.071 Uiso 0.8852(10) 1 calc R U P P 1
C1B_14 C 0.2868(3) 0.9893(3) -0.1928(2) 0.0329(10) Uani 0.8852(10) 1 d D U P P
1
C2B_14 C 0.3233(3) 1.0237(2) -0.1918(2) 0.0323(11) Uani 0.8852(10) 1 d D U P P
1
C3B_14 C 0.2967(3) 1.0497(2) -0.1451(2) 0.0305(11) Uani 0.8852(10) 1 d D U P P
1
C4B_14 C 0.2448(3) 1.0320(2) -0.1174(2) 0.0313(10) Uani 0.8852(10) 1 d D U P P
1
C5B_14 C 0.2386(3) 0.9943(3) -0.1466(2) 0.0327(11) Uani 0.8852(10) 1 d D U P P
1
C10B_14 C 0.1853(4) 0.9690(3) -0.1318(3) 0.0462(18) Uani 0.8852(10) 1 d D U P P
1
H10D_14 H 0.159015 0.979151 -0.097780 0.069 Uiso 0.8852(10) 1 calc R U P P 1
H10E_14 H 0.155401 0.980719 -0.150609 0.069 Uiso 0.8852(10) 1 calc R U P P 1
H10F_14 H 0.206588 0.930513 -0.137316 0.069 Uiso 0.8852(10) 1 calc R U P P 1
C9B_14 C 0.1987(4) 1.0522(4) -0.0667(3) 0.051(2) Uani 0.8852(10) 1 d D U P P 1
H9BA_14 H 0.167182 1.032643 -0.056236 0.077 Uiso 0.8852(10) 1 calc R U P P 1
H9BB_14 H 0.225505 1.047203 -0.045636 0.077 Uiso 0.8852(10) 1 calc R U P P 1
H9BC_14 H 0.173354 1.089803 -0.065197 0.077 Uiso 0.8852(10) 1 calc R U P P 1
C8B_14 C 0.3191(4) 1.0904(3) -0.1280(4) 0.045(2) Uani 0.8852(10) 1 d D U P P 1
H8BA_14 H 0.356111 1.095743 -0.154137 0.067 Uiso 0.8852(10) 1 calc R U P P 1
H8BB_14 H 0.281325 1.123749 -0.117535 0.067 Uiso 0.8852(10) 1 calc R U P P 1
H8BC_14 H 0.334550 1.078210 -0.101188 0.067 Uiso 0.8852(10) 1 calc R U P P 1
C7B_14 C 0.3793(4) 1.0318(4) -0.2321(3) 0.052(2) Uani 0.8852(10) 1 d D U P P 1
H7BA_14 H 0.388281 1.009241 -0.260616 0.078 Uiso 0.8852(10) 1 calc R U P P 1
H7BB_14 H 0.366306 1.068841 -0.238707 0.078 Uiso 0.8852(10) 1 calc R U P P 1
H7BC_14 H 0.419898 1.022605 -0.223297 0.078 Uiso 0.8852(10) 1 calc R U P P 1
C6B_14 C 0.2972(5) 0.9545(3) -0.2356(3) 0.050(2) Uani 0.8852(10) 1 d D U P P 1
H6BA_14 H 0.333652 0.958558 -0.262970 0.076 Uiso 0.8852(10) 1 calc R U P P 1
H6BB_14 H 0.309007 0.917626 -0.228360 0.076 Uiso 0.8852(10) 1 calc R U P P 1
H6BC_14 H 0.255551 0.964625 -0.243164 0.076 Uiso 0.8852(10) 1 calc R U P P 1
C1C_14 C 0.4776(3) 0.8996(3) -0.0194(3) 0.0289(11) Uani 0.8852(10) 1 d D U P P
1
C2C_14 C 0.5076(3) 0.9349(3) -0.0465(3) 0.0287(11) Uani 0.8852(10) 1 d D U P P
1
C3C_14 C 0.4562(3) 0.9852(2) -0.0408(2) 0.0271(11) Uani 0.8852(10) 1 d D U P P
1
C4C_14 C 0.3942(3) 0.9808(2) -0.0110(2) 0.0276(11) Uani 0.8852(10) 1 d D U P P
1
C5C_14 C 0.4076(4) 0.9282(3) 0.0029(2) 0.0283(11) Uani 0.8852(10) 1 d D U P P 1
C10C_14 C 0.3567(4) 0.9084(3) 0.0379(3) 0.040(2) Uani 0.8852(10) 1 d D U P P 1
H10G_14 H 0.312362 0.936112 0.047626 0.059 Uiso 0.8852(10) 1 calc R U P P 1
H10H_14 H 0.354713 0.877252 0.022874 0.059 Uiso 0.8852(10) 1 calc R U P P 1
H10I_14 H 0.369920 0.898971 0.066100 0.059 Uiso 0.8852(10) 1 calc R U P P 1
C9C_14 C 0.3263(4) 1.0235(3) 0.0057(4) 0.0368(19) Uani 0.8852(10) 1 d D U P P 1
H9CA_14 H 0.292660 1.009163 0.025931 0.055 Uiso 0.8852(10) 1 calc R U P P 1
H9CB_14 H 0.328146 1.052381 0.024167 0.055 Uiso 0.8852(10) 1 calc R U P P 1
H9CC_14 H 0.313972 1.036800 -0.021995 0.055 Uiso 0.8852(10) 1 calc R U P P 1
C8C_14 C 0.4668(4) 1.0334(3) -0.0633(3) 0.0331(17) Uani 0.8852(10) 1 d D U P P
1
H8CA_14 H 0.514536 1.025324 -0.082059 0.050 Uiso 0.8852(10) 1 calc R U P P 1
H8CB_14 H 0.439897 1.044325 -0.084266 0.050 Uiso 0.8852(10) 1 calc R U P P 1
H8CC_14 H 0.452742 1.062035 -0.038246 0.050 Uiso 0.8852(10) 1 calc R U P P 1
C7C_14 C 0.5810(4) 0.9224(3) -0.0748(3) 0.0399(19) Uani 0.8852(10) 1 d D U P P
1
H7CA_14 H 0.587949 0.953677 -0.089951 0.060 Uiso 0.8852(10) 1 calc R U P P 1
H7CB_14 H 0.607376 0.912255 -0.053458 0.060 Uiso 0.8852(10) 1 calc R U P P 1
H7CC_14 H 0.595522 0.893316 -0.099465 0.060 Uiso 0.8852(10) 1 calc R U P P 1
C6C_14 C 0.5156(4) 0.8432(3) -0.0148(4) 0.0377(19) Uani 0.8852(10) 1 d D U P P
1
H6CA_14 H 0.563209 0.834423 -0.034328 0.057 Uiso 0.8852(10) 1 calc R U P P 1
H6CB_14 H 0.511463 0.838919 0.018708 0.057 Uiso 0.8852(10) 1 calc R U P P 1
H6CC_14 H 0.496737 0.819718 -0.025851 0.057 Uiso 0.8852(10) 1 calc R U P P 1
Tl1_1 Tl 0.4025(3) 0.8571(2) -0.1227(2) 0.0385(11) Uani 0.1148(10) 1 d D U P P
2
Al2_1 Al 0.4364(13) 0.9228(7) -0.0736(7) 0.029(3) Uani 0.1148(10) 1 d D U P P 2
Al3_1 Al 0.5153(6) 0.8787(6) -0.1797(5) 0.047(3) Uani 0.1148(10) 1 d D U P P 2
Al1_1 Al 0.3721(7) 0.9552(5) -0.1508(5) 0.0298(5) Uani 0.1148(10) 1 d D U P P 2
C1A_1 C 0.3181(13) 1.0427(6) -0.1488(10) 0.032(2) Uani 0.1148(10) 1 d D U P P 2
C2A_1 C 0.3504(13) 1.0208(8) -0.1973(9) 0.032(2) Uani 0.1148(10) 1 d D U P P 2
C3A_1 C 0.3218(12) 0.9839(9) -0.2055(8) 0.0330(19) Uani 0.1148(10) 1 d D U P P
2
C4A_1 C 0.2709(9) 0.9830(9) -0.1623(9) 0.0335(17) Uani 0.1148(10) 1 d D U P P 2
C5A_1 C 0.2689(9) 1.0194(8) -0.1275(9) 0.0330(19) Uani 0.1148(10) 1 d D U P P 2
C10A_1 C 0.2210(18) 1.0304(18) -0.0766(11) 0.039(5) Uani 0.1148(10) 1 d D U P P
2
H10A_1 H 0.192350 1.008468 -0.071578 0.058 Uiso 0.1148(10) 1 calc R U P P 2
H10B_1 H 0.246752 1.022029 -0.054728 0.058 Uiso 0.1148(10) 1 calc R U P P 2
H10C_1 H 0.192779 1.067695 -0.070330 0.058 Uiso 0.1148(10) 1 calc R U P P 2
C9A_1 C 0.2274(18) 0.9493(17) -0.1570(17) 0.037(4) Uani 0.1148(10) 1 d D U P P
2
H9AA_1 H 0.195826 0.955071 -0.124069 0.056 Uiso 0.1148(10) 1 calc R U P P 2
H9AB_1 H 0.202051 0.958877 -0.179032 0.056 Uiso 0.1148(10) 1 calc R U P P 2
H9AC_1 H 0.255807 0.912040 -0.164332 0.056 Uiso 0.1148(10) 1 calc R U P P 2
C8A_1 C 0.341(2) 0.9504(17) -0.2515(10) 0.038(5) Uani 0.1148(10) 1 d D U P P 2
H8AA_1 H 0.312737 0.928272 -0.246738 0.056 Uiso 0.1148(10) 1 calc R U P P 2
H8AB_1 H 0.334540 0.973294 -0.276651 0.056 Uiso 0.1148(10) 1 calc R U P P 2
H8AC_1 H 0.388472 0.927849 -0.260818 0.056 Uiso 0.1148(10) 1 calc R U P P 2
C7A_1 C 0.402(2) 1.0393(19) -0.2332(15) 0.039(5) Uani 0.1148(10) 1 d D U P P 2
H7AA_1 H 0.412174 1.065169 -0.217169 0.058 Uiso 0.1148(10) 1 calc R U P P 2
H7AB_1 H 0.442871 1.009122 -0.248080 0.058 Uiso 0.1148(10) 1 calc R U P P 2
H7AC_1 H 0.383718 1.055683 -0.257848 0.058 Uiso 0.1148(10) 1 calc R U P P 2
C6A_1 C 0.337(3) 1.0818(13) -0.1254(19) 0.033(5) Uani 0.1148(10) 1 d D U P P 2
H6AA_1 H 0.373037 1.091039 -0.149246 0.050 Uiso 0.1148(10) 1 calc R U P P 2
H6AB_1 H 0.297625 1.113694 -0.112214 0.050 Uiso 0.1148(10) 1 calc R U P P 2
H6AC_1 H 0.352808 1.065996 -0.099661 0.050 Uiso 0.1148(10) 1 calc R U P P 2
C1B_1 C 0.3882(16) 0.9755(10) -0.0061(9) 0.030(3) Uani 0.1148(10) 1 d D U P P 2
C2B_1 C 0.4124(17) 0.9233(12) 0.0054(8) 0.029(2) Uani 0.1148(10) 1 d D U P P 2
C3B_1 C 0.4837(17) 0.9056(12) -0.0166(11) 0.029(2) Uani 0.1148(10) 1 d D U P P
2
C4B_1 C 0.5035(15) 0.9453(11) -0.0428(12) 0.029(2) Uani 0.1148(10) 1 d D U P P
2
C5B_1 C 0.4441(16) 0.9893(9) -0.0359(11) 0.028(2) Uani 0.1148(10) 1 d D U P P 2
C10B_1 C 0.441(2) 1.0422(11) -0.0550(19) 0.026(5) Uani 0.1148(10) 1 d D U P P 2
H10D_1 H 0.393454 1.065507 -0.045072 0.039 Uiso 0.1148(10) 1 calc R U P P 2
H10E_1 H 0.466236 1.058028 -0.042431 0.039 Uiso 0.1148(10) 1 calc R U P P 2
H10F_1 H 0.459671 1.037322 -0.090017 0.039 Uiso 0.1148(10) 1 calc R U P P 2
C9B_1 C 0.5749(16) 0.941(2) -0.072(2) 0.032(5) Uani 0.1148(10) 1 d D U P P 2
H9BA_1 H 0.575141 0.973484 -0.086743 0.048 Uiso 0.1148(10) 1 calc R U P P 2
H9BB_1 H 0.602257 0.934085 -0.051342 0.048 Uiso 0.1148(10) 1 calc R U P P 2
H9BC_1 H 0.593630 0.911272 -0.097185 0.048 Uiso 0.1148(10) 1 calc R U P P 2
C8B_1 C 0.528(2) 0.8507(15) -0.013(2) 0.030(6) Uani 0.1148(10) 1 d D U P P 2
H8BA_1 H 0.500219 0.832073 0.007814 0.045 Uiso 0.1148(10) 1 calc R U P P 2
H8BB_1 H 0.550896 0.831394 -0.044839 0.045 Uiso 0.1148(10) 1 calc R U P P 2
H8BC_1 H 0.561620 0.853160 0.000524 0.045 Uiso 0.1148(10) 1 calc R U P P 2
C7B_1 C 0.371(3) 0.893(2) 0.0369(16) 0.026(5) Uani 0.1148(10) 1 d D U P P 2
H7BA_1 H 0.400904 0.857940 0.038637 0.040 Uiso 0.1148(10) 1 calc R U P P 2
H7BB_1 H 0.348430 0.912109 0.069049 0.040 Uiso 0.1148(10) 1 calc R U P P 2
H7BC_1 H 0.337636 0.890596 0.023608 0.040 Uiso 0.1148(10) 1 calc R U P P 2
C6B_1 C 0.3170(19) 1.0140(17) 0.009(2) 0.036(6) Uani 0.1148(10) 1 d D U P P 2
H6BA_1 H 0.316918 1.047166 -0.004832 0.054 Uiso 0.1148(10) 1 calc R U P P 2
H6BB_1 H 0.289083 0.999048 -0.001758 0.054 Uiso 0.1148(10) 1 calc R U P P 2
H6BC_1 H 0.298823 1.020621 0.044130 0.054 Uiso 0.1148(10) 1 calc R U P P 2
C1C_1 C 0.5768(13) 0.8421(13) -0.2556(7) 0.067(3) Uani 0.1148(10) 1 d D U P P 2
C2C_1 C 0.6029(11) 0.8106(9) -0.2229(11) 0.065(3) Uani 0.1148(10) 1 d D U P P 2
C3C_1 C 0.6262(8) 0.8418(11) -0.1996(11) 0.061(3) Uani 0.1148(10) 1 d D U P P 2
C4C_1 C 0.6127(11) 0.8925(12) -0.2164(10) 0.063(3) Uani 0.1148(10) 1 d D U P P
2
C5C_1 C 0.5815(13) 0.8926(13) -0.2510(8) 0.067(3) Uani 0.1148(10) 1 d D U P P 2
C10C_1 C 0.557(3) 0.939(2) -0.2768(18) 0.082(5) Uani 0.1148(10) 1 d D U P P 2
H10G_1 H 0.566777 0.969315 -0.266692 0.123 Uiso 0.1148(10) 1 calc R U P P 2
H10H_1 H 0.579559 0.930380 -0.311374 0.123 Uiso 0.1148(10) 1 calc R U P P 2
H10I_1 H 0.508083 0.949001 -0.269228 0.123 Uiso 0.1148(10) 1 calc R U P P 2
C9C_1 C 0.628(2) 0.9379(17) -0.1998(19) 0.061(6) Uani 0.1148(10) 1 d D U P P 2
H9CA_1 H 0.613594 0.968412 -0.217053 0.091 Uiso 0.1148(10) 1 calc R U P P 2
H9CB_1 H 0.603855 0.947222 -0.165450 0.091 Uiso 0.1148(10) 1 calc R U P P 2
H9CC_1 H 0.676566 0.927751 -0.206239 0.091 Uiso 0.1148(10) 1 calc R U P P 2
C8C_1 C 0.670(2) 0.824(2) -0.170(2) 0.064(5) Uani 0.1148(10) 1 d D U P P 2
H8CA_1 H 0.677868 0.854792 -0.158297 0.097 Uiso 0.1148(10) 1 calc R U P P 2
H8CB_1 H 0.648167 0.808160 -0.142214 0.097 Uiso 0.1148(10) 1 calc R U P P 2
H8CC_1 H 0.713539 0.798360 -0.188856 0.097 Uiso 0.1148(10) 1 calc R U P P 2
C7C_1 C 0.608(3) 0.7539(10) -0.217(3) 0.074(5) Uani 0.1148(10) 1 d D U P P 2
H7CA_1 H 0.587766 0.742585 -0.237801 0.111 Uiso 0.1148(10) 1 calc R U P P 2
H7CB_1 H 0.655774 0.731801 -0.226293 0.111 Uiso 0.1148(10) 1 calc R U P P 2
H7CC_1 H 0.584617 0.750361 -0.183822 0.111 Uiso 0.1148(10) 1 calc R U P P 2
C6C_1 C 0.547(3) 0.823(2) -0.2875(15) 0.078(6) Uani 0.1148(10) 1 d D U P P 2
H6CA_1 H 0.551024 0.786124 -0.283074 0.116 Uiso 0.1148(10) 1 calc R U P P 2
H6CB_1 H 0.499728 0.844707 -0.279466 0.116 Uiso 0.1148(10) 1 calc R U P P 2
H6CC_1 H 0.571829 0.825761 -0.320944 0.116 Uiso 0.1148(10) 1 calc R U P P 2
O1_2 O 0.7907(17) 0.5314(14) 0.6873(14) 0.061(3) Uani 0.190(4) 1 d D U P K 2
C1_2 C 0.8348(10) 0.5424(7) 0.7038(7) 0.064(2) Uani 0.190(4) 1 d D U P K 2
C2_2 C 0.8098(11) 0.6037(7) 0.7136(8) 0.069(3) Uani 0.190(4) 1 d D U P K 2
F1_2 F 0.7544(12) 0.6230(10) 0.7505(8) 0.082(4) Uani 0.190(4) 1 d D U P K 2
F2_2 F 0.8595(13) 0.6183(11) 0.7166(10) 0.077(4) Uani 0.190(4) 1 d D U P K 2
F3_2 F 0.7939(14) 0.6234(10) 0.6765(8) 0.065(4) Uani 0.190(4) 1 d D U P K 2
C3_2 C 0.9064(10) 0.5257(9) 0.6659(7) 0.067(2) Uani 0.190(4) 1 d D U P K 2
F4_2 F 0.9265(14) 0.4788(9) 0.6420(9) 0.079(4) Uani 0.190(4) 1 d D U P K 2
F5_2 F 0.9073(16) 0.5610(11) 0.6332(10) 0.070(4) Uani 0.190(4) 1 d D U P K 2
F6_2 F 0.9523(12) 0.5245(12) 0.6854(10) 0.082(3) Uani 0.190(4) 1 d D U P K 2
C4_2 C 0.8319(12) 0.5187(9) 0.7517(7) 0.071(2) Uani 0.190(4) 1 d D U P K 2
F7_2 F 0.8706(14) 0.4680(8) 0.7425(9) 0.082(3) Uani 0.190(4) 1 d D U P K 2
F8_2 F 0.8580(17) 0.5423(11) 0.7755(11) 0.076(4) Uani 0.190(4) 1 d D U P K 2
F9_2 F 0.7691(12) 0.5246(12) 0.7793(10) 0.071(4) Uani 0.190(4) 1 d D U P K 2
O1_3 O 0.4022(16) 0.8422(12) 0.2108(12) 0.062(2) Uani 0.147(4) 1 d D U P J 2
C1_3 C 0.4418(10) 0.8697(8) 0.1872(8) 0.0647(17) Uani 0.147(4) 1 d D U P J 2
C2_3 C 0.4732(13) 0.8466(10) 0.1333(9) 0.068(2) Uani 0.147(4) 1 d D U P J 2
F1_3 F 0.5125(18) 0.7963(11) 0.1302(14) 0.070(4) Uani 0.147(4) 1 d D U P J 2
F2_3 F 0.5123(16) 0.8698(14) 0.1042(12) 0.070(4) Uani 0.147(4) 1 d D U P J 2
F3_3 F 0.4254(16) 0.8495(15) 0.1150(12) 0.071(3) Uani 0.147(4) 1 d D U P J 2
C3_3 C 0.3963(11) 0.9285(8) 0.1921(9) 0.065(2) Uani 0.147(4) 1 d D U P J 2
F4_3 F 0.3660(19) 0.9505(13) 0.2370(10) 0.068(4) Uani 0.147(4) 1 d D U P J 2
F5_3 F 0.3484(13) 0.9314(11) 0.1740(12) 0.064(3) Uani 0.147(4) 1 d D U P J 2
F6_3 F 0.4319(14) 0.9583(10) 0.1706(12) 0.067(3) Uani 0.147(4) 1 d D U P J 2
C4_3 C 0.5028(11) 0.8671(9) 0.2019(9) 0.069(2) Uani 0.147(4) 1 d D U P J 2
F7_3 F 0.4957(16) 0.9098(10) 0.2277(12) 0.073(3) Uani 0.147(4) 1 d D U P J 2
F8_3 F 0.5515(13) 0.8646(13) 0.1590(10) 0.079(3) Uani 0.147(4) 1 d D U P J 2
F9_3 F 0.5279(15) 0.8256(10) 0.2232(12) 0.070(4) Uani 0.147(4) 1 d D U P J 2
O1_15 O 0.3184(9) 0.8130(10) 0.2629(8) 0.032(4) Uani 0.237(6) 1 d D U P J 2
C1_15 C 0.2542(9) 0.8205(6) 0.2914(6) 0.044(3) Uani 0.237(6) 1 d D U P J 2
C2_15 C 0.2292(10) 0.8716(7) 0.3255(6) 0.066(4) Uani 0.237(6) 1 d D U P J 2
F1_15 F 0.2103(13) 0.9128(7) 0.3020(8) 0.082(5) Uani 0.237(6) 1 d D U P J 2
F2_15 F 0.1766(12) 0.8718(10) 0.3633(7) 0.100(6) Uani 0.237(6) 1 d D U P J 2
F3_15 F 0.2763(13) 0.8747(10) 0.3423(10) 0.087(6) Uani 0.237(6) 1 d D U P J 2
C3_15 C 0.2526(10) 0.7724(7) 0.3204(7) 0.068(4) Uani 0.237(6) 1 d D U P J 2
F4_15 F 0.2894(11) 0.7275(7) 0.2930(8) 0.068(5) Uani 0.237(6) 1 d D U P J 2
F5_15 F 0.2712(15) 0.7770(12) 0.3576(9) 0.092(6) Uani 0.237(6) 1 d D U P J 2
F6_15 F 0.1904(10) 0.7698(10) 0.3366(10) 0.089(6) Uani 0.237(6) 1 d D U P J 2
C4_15 C 0.2058(9) 0.8278(7) 0.2624(7) 0.061(4) Uani 0.237(6) 1 d D U P J 2
F7_15 F 0.2131(10) 0.7802(7) 0.2448(8) 0.076(5) Uani 0.237(6) 1 d D U P J 2
F8_15 F 0.1419(9) 0.8513(10) 0.2906(9) 0.081(6) Uani 0.237(6) 1 d D U P J 2
F9_15 F 0.2219(11) 0.8570(9) 0.2271(7) 0.072(5) Uani 0.237(6) 1 d D U P J 2
O1_51 O 0.4072(13) 0.8064(10) 0.5956(6) 0.051(2) Uani 0.277(4) 1 d D U P O 3
C1_51 C 0.3862(7) 0.8004(5) 0.6428(5) 0.0545(16) Uani 0.277(4) 1 d D U P O 3
C2_51 C 0.3964(9) 0.7421(6) 0.6520(6) 0.0582(19) Uani 0.277(4) 1 d D U P O 3
F1_51 F 0.3485(9) 0.7254(8) 0.6476(7) 0.065(3) Uani 0.277(4) 1 d D U P O 3
F2_51 F 0.3964(11) 0.7376(9) 0.6969(6) 0.062(3) Uani 0.277(4) 1 d D U P O 3
F3_51 F 0.4526(8) 0.7110(6) 0.6193(6) 0.069(3) Uani 0.277(4) 1 d D U P O 3
C3_51 C 0.4311(9) 0.8190(7) 0.6644(6) 0.059(2) Uani 0.277(4) 1 d D U P O 3
F4_51 F 0.4344(10) 0.8647(6) 0.6484(6) 0.065(3) Uani 0.277(4) 1 d D U P O 3
F5_51 F 0.4927(8) 0.7865(7) 0.6503(8) 0.060(3) Uani 0.277(4) 1 d D U P O 3
F6_51 F 0.4060(9) 0.8264(7) 0.7114(5) 0.066(3) Uani 0.277(4) 1 d D U P O 3
C4_51 C 0.3125(8) 0.8359(7) 0.6681(6) 0.064(2) Uani 0.277(4) 1 d D U P O 3
F7_51 F 0.3082(10) 0.8865(6) 0.6719(7) 0.077(3) Uani 0.277(4) 1 d D U P O 3
F8_51 F 0.2880(9) 0.8249(8) 0.7123(5) 0.073(3) Uani 0.277(4) 1 d D U P O 3
F9_51 F 0.2743(8) 0.8329(7) 0.6433(6) 0.060(3) Uani 0.277(4) 1 d D U P O 3
O1_53 O 0.434(2) 0.8190(10) 0.2036(14) 0.061(3) Uani 0.219(4) 1 d D U P J 3
C1_53 C 0.4393(8) 0.8670(8) 0.1939(6) 0.0634(16) Uani 0.219(4) 1 d D U P J 3
C2_53 C 0.5144(9) 0.8626(8) 0.1773(7) 0.0676(19) Uani 0.219(4) 1 d D U P J 3
F1_53 F 0.5345(13) 0.8557(10) 0.2158(8) 0.074(3) Uani 0.219(4) 1 d D U P J 3
F2_53 F 0.5213(12) 0.9067(8) 0.1586(10) 0.073(3) Uani 0.219(4) 1 d D U P J 3
F3_53 F 0.5517(10) 0.8222(7) 0.1443(8) 0.073(3) Uani 0.219(4) 1 d D U P J 3
C3_53 C 0.4094(10) 0.8896(8) 0.1548(7) 0.0650(19) Uani 0.219(4) 1 d D U P J 3
F4_53 F 0.3558(10) 0.8760(10) 0.1600(9) 0.065(3) Uani 0.219(4) 1 d D U P J 3
F5_53 F 0.4545(10) 0.8706(8) 0.1113(7) 0.063(3) Uani 0.219(4) 1 d D U P J 3
F6_53 F 0.3907(15) 0.9419(8) 0.1570(12) 0.069(3) Uani 0.219(4) 1 d D U P J 3
C4_53 C 0.4038(9) 0.9035(7) 0.2416(6) 0.070(2) Uani 0.219(4) 1 d D U P J 3
F7_53 F 0.3380(9) 0.9216(9) 0.2504(9) 0.078(3) Uani 0.219(4) 1 d D U P J 3
F8_53 F 0.4254(12) 0.9442(8) 0.2387(9) 0.080(3) Uani 0.219(4) 1 d D U P J 3
F9_53 F 0.4231(11) 0.8771(7) 0.2757(7) 0.067(3) Uani 0.219(4) 1 d D U P J 3
O1_54 O 0.8851(14) 0.6209(14) 0.9360(10) 0.044(3) Uani 0.113(3) 1 d D U P L 2
C1_54 C 0.9303(11) 0.5966(9) 0.8934(8) 0.057(2) Uani 0.113(3) 1 d D U P L 2
C2_54 C 0.9907(12) 0.6158(11) 0.8711(10) 0.060(2) Uani 0.113(3) 1 d D U P L 2
F1_54 F 1.0380(14) 0.5988(16) 0.8911(13) 0.065(3) Uani 0.113(3) 1 d D U P L 2
F2_54 F 1.0202(17) 0.5978(16) 0.8246(10) 0.066(4) Uani 0.113(3) 1 d D U P L 2
F3_54 F 0.9711(19) 0.6679(11) 0.8736(15) 0.067(4) Uani 0.113(3) 1 d D U P L 2
C3_54 C 0.8964(13) 0.5967(11) 0.8556(9) 0.061(2) Uani 0.113(3) 1 d D U P L 2
F4_54 F 0.8523(17) 0.5716(14) 0.8663(13) 0.069(4) Uani 0.113(3) 1 d D U P L 2
F5_54 F 0.8661(16) 0.6464(11) 0.8504(12) 0.052(4) Uani 0.113(3) 1 d D U P L 2
F6_54 F 0.9422(19) 0.5736(17) 0.8141(11) 0.069(4) Uani 0.113(3) 1 d D U P L 2
C4_54 C 0.9582(13) 0.5384(10) 0.9051(9) 0.063(3) Uani 0.113(3) 1 d D U P L 2
F7_54 F 0.9080(16) 0.5197(13) 0.9137(14) 0.070(4) Uani 0.113(3) 1 d D U P L 2
F8_54 F 1.0114(16) 0.5104(14) 0.8699(11) 0.067(5) Uani 0.113(3) 1 d D U P L 2
F9_54 F 0.9713(19) 0.5430(15) 0.9447(11) 0.070(4) Uani 0.113(3) 1 d D U P L 2
O1_55 O 0.6932(5) 0.5845(5) 0.6567(5) 0.055(3) Uani 0.535(13) 1 d D U P K 2
C1_55 C 0.6277(6) 0.6113(5) 0.6815(5) 0.062(2) Uani 0.535(13) 1 d D U P K 2
C2_55 C 0.6156(8) 0.6703(5) 0.6730(5) 0.075(3) Uani 0.535(13) 1 d D U P K 2
F1_55 F 0.6150(9) 0.6784(6) 0.6284(4) 0.104(5) Uani 0.535(13) 1 d D U P K 2
F2_55 F 0.5566(8) 0.7007(5) 0.7030(4) 0.100(5) Uani 0.535(13) 1 d D U P K 2
F3_55 F 0.6650(8) 0.6846(4) 0.6778(4) 0.092(3) Uani 0.535(13) 1 d D U P K 2
C3_55 C 0.6091(7) 0.6050(6) 0.7358(5) 0.065(3) Uani 0.535(13) 1 d D U P K 2
F4_55 F 0.6388(9) 0.5543(5) 0.7409(5) 0.060(3) Uani 0.535(13) 1 d D U P K 2
F5_55 F 0.6277(7) 0.6360(5) 0.7592(5) 0.073(3) Uani 0.535(13) 1 d D U P K 2
F6_55 F 0.5425(6) 0.6171(8) 0.7580(7) 0.071(4) Uani 0.535(13) 1 d D U P K 2
C4_55 C 0.5849(7) 0.5877(6) 0.6624(5) 0.073(3) Uani 0.535(13) 1 d D U P K 2
F7_55 F 0.5812(6) 0.5424(5) 0.6807(7) 0.084(4) Uani 0.535(13) 1 d D U P K 2
F8_55 F 0.5233(6) 0.6209(6) 0.6721(6) 0.086(4) Uani 0.535(13) 1 d D U P K 2
F9_55 F 0.6136(8) 0.5760(7) 0.6155(5) 0.098(4) Uani 0.535(13) 1 d D U P K 2
O1_56 O 0.742(3) 0.4770(15) 0.6460(19) 0.045(2) Uani 0.081(5) 1 d D U P K 2
C1_56 C 0.7359(15) 0.4285(13) 0.6428(10) 0.0479(17) Uani 0.081(5) 1 d D U P K 2
C2_56 C 0.7975(15) 0.3932(14) 0.6015(11) 0.051(2) Uani 0.081(5) 1 d D U P K 2
F1_56 F 0.783(2) 0.391(2) 0.5619(13) 0.054(4) Uani 0.081(5) 1 d D U P K 2
F2_56 F 0.821(3) 0.3441(14) 0.6119(18) 0.055(4) Uani 0.081(5) 1 d D U P K 2
F3_56 F 0.8485(19) 0.412(2) 0.5915(18) 0.050(3) Uani 0.081(5) 1 d D U P K 2
C3_56 C 0.7328(18) 0.4044(14) 0.6909(11) 0.051(2) Uani 0.081(5) 1 d D U P K 2
F4_56 F 0.691(3) 0.440(2) 0.7279(13) 0.055(4) Uani 0.081(5) 1 d D U P K 2
F5_56 F 0.794(2) 0.388(2) 0.6938(17) 0.053(3) Uani 0.081(5) 1 d D U P K 2
F6_56 F 0.711(3) 0.364(2) 0.6946(19) 0.053(4) Uani 0.081(5) 1 d D U P K 2
C4_56 C 0.6684(15) 0.4377(13) 0.6343(12) 0.051(2) Uani 0.081(5) 1 d D U P K 2
F7_56 F 0.6172(18) 0.4505(19) 0.6754(14) 0.055(4) Uani 0.081(5) 1 d D U P K 2
F8_56 F 0.666(3) 0.3961(17) 0.6133(19) 0.055(4) Uani 0.081(5) 1 d D U P K 2
F9_56 F 0.660(2) 0.4775(18) 0.6071(18) 0.051(4) Uani 0.081(5) 1 d D U P K 2
C1_57 C 0.5940(13) 0.5007(9) 0.4695(9) 0.049(4) Uani 0.211(8) 1 d D U P F 2
C2_57 C 0.5788(12) 0.4605(8) 0.4504(8) 0.044(4) Uani 0.211(8) 1 d D U P F 2
C3_57 C 0.5468(11) 0.4818(9) 0.4172(7) 0.041(4) Uani 0.211(8) 1 d D U P F 2
C4_57 C 0.5427(16) 0.5354(9) 0.4155(10) 0.046(4) Uani 0.211(8) 1 d D U P F 2
C5_57 C 0.5717(16) 0.5471(9) 0.4478(11) 0.050(4) Uani 0.211(8) 1 d D U P F 2
C6_57 C 0.575(2) 0.6000(11) 0.4591(14) 0.074(7) Uani 0.211(8) 1 d D U P F 2
H6A_57 H 0.597910 0.597088 0.482643 0.112 Uiso 0.211(8) 1 calc R U P F 2
H6B_57 H 0.600566 0.611725 0.429834 0.112 Uiso 0.211(8) 1 calc R U P F 2
H6C_57 H 0.529547 0.625700 0.472139 0.112 Uiso 0.211(8) 1 calc R U P F 2
C7_57 C 0.5109(17) 0.5736(14) 0.3854(12) 0.072(8) Uani 0.211(8) 1 d D U P F 2
H7A_57 H 0.494791 0.555360 0.366170 0.108 Uiso 0.211(8) 1 calc R U P F 2
H7B_57 H 0.472974 0.602765 0.406207 0.108 Uiso 0.211(8) 1 calc R U P F 2
H7C_57 H 0.544413 0.587439 0.364183 0.108 Uiso 0.211(8) 1 calc R U P F 2
C8_57 C 0.5214(18) 0.4534(16) 0.3883(12) 0.071(8) Uani 0.211(8) 1 d D U P F 2
H8A_57 H 0.501309 0.477869 0.368214 0.107 Uiso 0.211(8) 1 calc R U P F 2
H8B_57 H 0.558959 0.423631 0.368014 0.107 Uiso 0.211(8) 1 calc R U P F 2
H8C_57 H 0.487296 0.440399 0.409914 0.107 Uiso 0.211(8) 1 calc R U P F 2
C9_57 C 0.5907(19) 0.4049(10) 0.4646(14) 0.074(8) Uani 0.211(8) 1 d D U P F 2
H9A_57 H 0.613791 0.399573 0.488109 0.111 Uiso 0.211(8) 1 calc R U P F 2
H9B_57 H 0.547371 0.399322 0.478702 0.111 Uiso 0.211(8) 1 calc R U P F 2
H9C_57 H 0.618606 0.379667 0.436335 0.111 Uiso 0.211(8) 1 calc R U P F 2
C10_57 C 0.627(2) 0.4930(18) 0.5071(13) 0.071(8) Uani 0.211(8) 1 d D U P F 2
H10A_57 H 0.636546 0.456435 0.515036 0.106 Uiso 0.211(8) 1 calc R U P F 2
H10B_57 H 0.668957 0.500741 0.494881 0.106 Uiso 0.211(8) 1 calc R U P F 2
H10C_57 H 0.596464 0.516896 0.535808 0.106 Uiso 0.211(8) 1 calc R U P F 2
O1_58 O 0.4864(8) 0.8033(8) 0.5292(7) 0.033(4) Uani 0.212(4) 1 d D U P O 3
C1_58 C 0.5438(8) 0.7860(6) 0.4910(6) 0.052(3) Uani 0.212(4) 1 d D U P O 3
C2_58 C 0.5324(10) 0.7484(8) 0.4577(7) 0.057(3) Uani 0.212(4) 1 d D U P O 3
F1_58 F 0.4990(11) 0.7772(10) 0.4309(8) 0.084(5) Uani 0.212(4) 1 d D U P O 3
F2_58 F 0.5892(11) 0.7157(11) 0.4279(11) 0.080(7) Uani 0.212(4) 1 d D U P O 3
F3_58 F 0.4964(12) 0.7192(9) 0.4814(8) 0.079(5) Uani 0.212(4) 1 d D U P O 3
C3_58 C 0.5988(8) 0.7531(8) 0.5120(7) 0.061(4) Uani 0.212(4) 1 d D U P O 3
F4_58 F 0.5931(11) 0.7807(9) 0.5501(7) 0.068(5) Uani 0.212(4) 1 d D U P O 3
F5_58 F 0.5886(9) 0.7084(7) 0.5241(7) 0.053(4) Uani 0.212(4) 1 d D U P O 3
F6_58 F 0.6619(8) 0.7387(11) 0.4823(8) 0.080(6) Uani 0.212(4) 1 d D U P O 3
C4_58 C 0.5652(9) 0.8291(7) 0.4625(7) 0.063(3) Uani 0.212(4) 1 d D U P O 3
F7_58 F 0.6024(12) 0.8477(10) 0.4800(9) 0.074(5) Uani 0.212(4) 1 d D U P O 3
F8_58 F 0.6112(11) 0.8048(10) 0.4199(7) 0.083(5) Uani 0.212(4) 1 d D U P O 3
F9_58 F 0.5180(9) 0.8703(8) 0.4548(7) 0.057(4) Uani 0.212(4) 1 d D U P O 3
O1_59 O 0.9459(17) 1.0098(13) 0.8656(10) 0.046(4) Uani 0.287(6) 1 d D U P N 3
C1_59 C 0.9068(8) 1.0454(7) 0.9042(7) 0.049(2) Uani 0.287(6) 1 d D U P N 3
C2_59 C 0.8465(9) 1.0859(7) 0.8940(7) 0.058(3) Uani 0.287(6) 1 d D U P N 3
F1_59 F 0.8012(8) 1.0643(7) 0.8935(8) 0.073(4) Uani 0.287(6) 1 d D U P N 3
F2_59 F 0.8159(15) 1.1272(9) 0.9273(8) 0.069(6) Uani 0.287(6) 1 d D U P N 3
F3_59 F 0.8629(11) 1.1051(8) 0.8520(6) 0.065(5) Uani 0.287(6) 1 d D U P N 3
C3_59 C 0.9488(8) 1.0756(7) 0.9161(7) 0.058(3) Uani 0.287(6) 1 d D U P N 3
F4_59 F 1.0095(8) 1.0413(7) 0.9123(8) 0.071(4) Uani 0.287(6) 1 d D U P N 3
F5_59 F 0.9564(10) 1.1120(6) 0.8860(6) 0.070(4) Uani 0.287(6) 1 d D U P N 3
F6_59 F 0.9190(16) 1.0997(12) 0.9604(8) 0.078(6) Uani 0.287(6) 1 d D U P N 3
C4_59 C 0.8795(10) 1.0163(7) 0.9476(7) 0.064(3) Uani 0.287(6) 1 d D U P N 3
F7_59 F 0.9244(10) 0.9928(10) 0.9680(8) 0.075(5) Uani 0.287(6) 1 d D U P N 3
F8_59 F 0.8261(11) 1.0483(9) 0.9823(8) 0.084(6) Uani 0.287(6) 1 d D U P N 3
F9_59 F 0.8639(12) 0.9772(7) 0.9332(6) 0.075(5) Uani 0.287(6) 1 d D U P N 3
O1_60 O 0.3929(18) 0.9016(8) 0.5607(11) 0.041(5) Uani 0.224(6) 1 d D U P O 3
C1_60 C 0.3694(9) 0.9534(7) 0.5559(6) 0.052(3) Uani 0.224(6) 1 d D U P O 3
C2_60 C 0.3541(10) 0.9890(8) 0.6016(7) 0.063(3) Uani 0.224(6) 1 d D U P O 3
F1_60 F 0.2966(12) 0.9889(12) 0.6336(9) 0.096(6) Uani 0.224(6) 1 d D U P O 3
F2_60 F 0.345(2) 1.0390(8) 0.5924(13) 0.080(6) Uani 0.224(6) 1 d D U P O 3
F3_60 F 0.4078(12) 0.9726(10) 0.6153(9) 0.078(5) Uani 0.224(6) 1 d D U P O 3
C3_60 C 0.4249(10) 0.9664(8) 0.5143(7) 0.059(4) Uani 0.224(6) 1 d D U P O 3
F4_60 F 0.4441(12) 0.9321(9) 0.4767(7) 0.077(6) Uani 0.224(6) 1 d D U P O 3
F5_60 F 0.4794(11) 0.9591(10) 0.5256(9) 0.075(5) Uani 0.224(6) 1 d D U P O 3
F6_60 F 0.3979(15) 1.0123(10) 0.5002(11) 0.087(7) Uani 0.224(6) 1 d D U P O 3
C4_60 C 0.3049(10) 0.9673(9) 0.5422(8) 0.055(3) Uani 0.224(6) 1 d D U P O 3
F7_60 F 0.3193(19) 0.9432(11) 0.4995(10) 0.068(6) Uani 0.224(6) 1 d D U P O 3
F8_60 F 0.2861(14) 1.0181(8) 0.5343(10) 0.068(5) Uani 0.224(6) 1 d D U P O 3
F9_60 F 0.2563(14) 0.9546(13) 0.5753(13) 0.081(6) Uani 0.224(6) 1 d D U P O 3
O1_61 O 0.3983(18) 0.7485(14) 0.1671(13) 0.048(2) Uani 0.208(4) 1 d D U P J 4
C1_61 C 0.3613(9) 0.7340(6) 0.1449(6) 0.0525(16) Uani 0.208(4) 1 d D U P J 4
C2_61 C 0.3160(11) 0.7856(7) 0.1325(7) 0.060(2) Uani 0.208(4) 1 d D U P J 4
F1_61 F 0.2589(10) 0.8029(10) 0.1682(7) 0.065(3) Uani 0.208(4) 1 d D U P J 4
F2_61 F 0.3130(14) 0.7802(10) 0.0896(7) 0.072(3) Uani 0.208(4) 1 d D U P J 4
F3_61 F 0.3353(13) 0.8275(8) 0.1347(9) 0.068(3) Uani 0.208(4) 1 d D U P J 4
C3_61 C 0.4077(9) 0.6988(7) 0.0975(6) 0.0586(19) Uani 0.208(4) 1 d D U P J 4
F4_61 F 0.4384(12) 0.6518(7) 0.1099(8) 0.069(3) Uani 0.208(4) 1 d D U P J 4
F5_61 F 0.4535(11) 0.7204(9) 0.0756(7) 0.058(3) Uani 0.208(4) 1 d D U P J 4
F6_61 F 0.3750(13) 0.6948(10) 0.0682(7) 0.059(3) Uani 0.208(4) 1 d D U P J 4
C4_61 C 0.3197(10) 0.7025(7) 0.1776(7) 0.059(2) Uani 0.208(4) 1 d D U P J 4
F7_61 F 0.3571(13) 0.6691(10) 0.1999(9) 0.059(3) Uani 0.208(4) 1 d D U P J 4
F8_61 F 0.3052(13) 0.6704(10) 0.1529(8) 0.065(3) Uani 0.208(4) 1 d D U P J 4
F9_61 F 0.2596(9) 0.7347(8) 0.2061(7) 0.064(3) Uani 0.208(4) 1 d D U P J 4
O1_62 O 0.7713(7) 0.4583(5) 0.6302(5) 0.0414(17) Uani 0.409(7) 1 d D U P K 3
C1_62 C 0.7491(6) 0.4165(5) 0.6390(5) 0.0434(13) Uani 0.409(7) 1 d D U P K 3
C2_62 C 0.7113(7) 0.4128(5) 0.6045(5) 0.0476(16) Uani 0.409(7) 1 d D U P K 3
F1_62 F 0.7540(11) 0.3994(10) 0.5600(6) 0.054(3) Uani 0.409(7) 1 d D U P K 3
F2_62 F 0.6795(7) 0.3773(6) 0.6160(5) 0.053(2) Uani 0.409(7) 1 d D U P K 3
F3_62 F 0.6671(7) 0.4589(5) 0.6030(5) 0.057(3) Uani 0.409(7) 1 d D U P K 3
C3_62 C 0.7026(7) 0.4205(6) 0.6915(5) 0.0514(17) Uani 0.409(7) 1 d D U P K 3
F4_62 F 0.7280(8) 0.4366(6) 0.7214(5) 0.055(3) Uani 0.409(7) 1 d D U P K 3
F5_62 F 0.6408(6) 0.4550(5) 0.6975(5) 0.061(3) Uani 0.409(7) 1 d D U P K 3
F6_62 F 0.6913(8) 0.3763(5) 0.7056(7) 0.054(3) Uani 0.409(7) 1 d D U P K 3
C4_62 C 0.8121(6) 0.3661(5) 0.6284(5) 0.0476(17) Uani 0.409(7) 1 d D U P K 3
F7_62 F 0.8349(6) 0.3575(5) 0.6647(4) 0.056(2) Uani 0.409(7) 1 d D U P K 3
F8_62 F 0.7986(6) 0.3226(4) 0.6198(4) 0.054(2) Uani 0.409(7) 1 d D U P K 3
F9_62 F 0.8620(5) 0.3668(5) 0.5898(4) 0.051(2) Uani 0.409(7) 1 d D U P K 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Tl1 0.03645(14) 0.03727(14) 0.02769(13) 0.00102(10) -0.01653(11) -0.01155(11)
Tl2 0.04124(15) 0.02462(12) 0.03856(14) 0.00338(10) -0.01626(12) -0.01285(11)
Tl3 0.05802(18) 0.03984(15) 0.03807(15) 0.00863(11) -0.02931(14) -0.02397(13)
Al1 0.0309(11) 0.0631(15) 0.0276(11) 0.0035(10) -0.0066(9) -0.0106(10)
Al8 0.0388(12) 0.0271(10) 0.0420(12) 0.0033(9) -0.0087(10) -0.0166(9)
Al9 0.0581(14) 0.0301(11) 0.0467(13) 0.0131(9) -0.0303(12) -0.0116(10)
Al10 0.0185(8) 0.0234(9) 0.0226(9) 0.0056(7) -0.0067(7) -0.0082(7)
Al11 0.0215(9) 0.0188(8) 0.0171(8) 0.0012(6) -0.0049(7) -0.0074(7)
Al12 0.0248(9) 0.0333(10) 0.0206(9) 0.0015(7) -0.0062(7) -0.0157(8)
Al13 0.0176(9) 0.0202(9) 0.0387(11) -0.0013(8) -0.0067(8) -0.0036(7)
Al14 0.0198(8) 0.0202(8) 0.0196(8) 0.0039(7) -0.0066(7) -0.0067(7)
Al2 0.0365(11) 0.0411(12) 0.0217(9) 0.0015(8) -0.0129(9) -0.0010(9)
Al3 0.0394(12) 0.0416(12) 0.0526(13) 0.0244(10) -0.0243(11) -0.0161(10)
Al4 0.0314(10) 0.0319(10) 0.0253(9) 0.0024(8) -0.0079(8) -0.0090(8)
Al5 0.0500(14) 0.0651(16) 0.0262(11) 0.0001(10) -0.0016(10) -0.0278(12)
Al6 0.0794(18) 0.0280(11) 0.0680(16) 0.0003(11) -0.0587(15) -0.0007(11)
Al7 0.0371(13) 0.0819(18) 0.0440(13) 0.0261(13) -0.0169(11) -0.0279(13)
C1_4 0.037(3) 0.042(3) 0.024(3) 0.001(3) -0.013(3) -0.014(3)
C2_4 0.054(4) 0.044(4) 0.026(3) 0.004(3) -0.017(3) -0.026(3)
C3_4 0.037(3) 0.083(5) 0.026(3) -0.008(3) -0.010(3) -0.028(3)
C4_4 0.062(4) 0.044(4) 0.040(4) -0.011(3) -0.035(3) 0.006(3)
C5_4 0.071(4) 0.042(4) 0.027(3) 0.012(3) -0.026(3) -0.028(3)
C6_4 0.163(11) 0.094(8) 0.054(6) 0.032(5) -0.043(6) -0.094(8)
C7_4 0.147(11) 0.075(6) 0.100(9) -0.035(6) -0.095(9) 0.047(7)
C8_4 0.051(5) 0.226(15) 0.063(6) -0.042(8) 0.000(5) -0.075(8)
C9_4 0.136(10) 0.054(5) 0.069(6) 0.024(5) -0.053(7) -0.053(6)
C10_4 0.043(4) 0.096(7) 0.056(5) -0.016(5) -0.012(4) -0.005(4)
C1_5 0.043(4) 0.080(5) 0.024(3) -0.001(3) 0.002(3) -0.023(4)
C2_5 0.040(4) 0.075(5) 0.034(4) 0.009(3) -0.002(3) -0.019(4)
C3_5 0.050(5) 0.087(5) 0.035(4) 0.014(4) -0.004(3) -0.037(4)
C4_5 0.048(5) 0.089(5) 0.028(4) 0.007(4) -0.007(3) -0.023(4)
C5_5 0.051(5) 0.079(5) 0.028(4) 0.003(3) -0.003(3) -0.019(4)
C6_5 0.074(7) 0.075(5) 0.060(6) 0.002(5) -0.005(5) -0.014(5)
C7_5 0.067(6) 0.137(10) 0.041(5) 0.020(5) -0.023(4) -0.032(6)
C8_5 0.077(7) 0.111(7) 0.055(6) 0.003(5) -0.004(5) -0.061(6)
C9_5 0.060(6) 0.089(7) 0.055(5) 0.028(5) -0.004(4) -0.022(5)
C10_5 0.057(5) 0.091(7) 0.039(4) -0.010(4) -0.011(4) -0.021(5)
C1_6 0.064(5) 0.033(4) 0.078(4) 0.002(3) -0.060(4) 0.002(3)
C2_6 0.087(6) 0.024(3) 0.090(5) 0.011(3) -0.069(4) -0.004(3)
C3_6 0.092(6) 0.025(4) 0.081(5) -0.010(3) -0.071(4) 0.013(3)
C4_6 0.078(5) 0.040(4) 0.073(5) 0.005(4) -0.049(4) 0.015(4)
C5_6 0.064(5) 0.029(4) 0.078(5) 0.000(3) -0.052(4) 0.001(3)
C6_6 0.073(6) 0.047(5) 0.126(9) -0.007(5) -0.064(7) -0.011(4)
C7_6 0.100(8) 0.074(7) 0.094(8) 0.011(6) -0.033(6) 0.017(6)
C8_6 0.167(12) 0.047(5) 0.120(9) -0.036(6) -0.115(9) 0.033(6)
C9_6 0.103(7) 0.040(5) 0.135(9) 0.020(5) -0.089(7) -0.021(5)
C10_6 0.070(6) 0.059(6) 0.078(5) 0.001(4) -0.048(5) -0.003(5)
C1_7 0.064(4) 0.037(4) 0.037(3) 0.014(3) -0.027(3) -0.031(3)
C2_7 0.045(4) 0.030(3) 0.028(3) 0.004(2) -0.006(3) -0.016(3)
C3_7 0.030(3) 0.032(3) 0.024(3) 0.000(2) -0.005(2) -0.009(3)
C4_7 0.033(3) 0.026(3) 0.041(3) -0.007(3) -0.013(3) -0.008(3)
C5_7 0.046(4) 0.032(4) 0.060(4) 0.010(3) -0.031(3) -0.015(3)
C6_7 0.070(6) 0.050(5) 0.128(9) 0.024(5) -0.066(6) -0.017(4)
C7_7 0.033(4) 0.067(5) 0.052(4) -0.025(4) -0.004(3) -0.008(4)
C8_7 0.040(4) 0.058(5) 0.028(3) 0.006(3) -0.014(3) -0.014(3)
C9_7 0.061(5) 0.050(5) 0.031(4) -0.008(3) 0.006(3) -0.013(4)
C10_7 0.124(9) 0.075(6) 0.049(4) 0.024(4) -0.053(5) -0.062(6)
C1_8 0.056(4) 0.040(4) 0.081(5) 0.028(4) -0.044(4) -0.020(3)
C2_8 0.051(4) 0.042(4) 0.051(4) 0.015(3) -0.035(3) -0.012(3)
C3_8 0.036(4) 0.034(3) 0.056(4) 0.020(3) -0.028(3) -0.014(3)
C4_8 0.056(4) 0.030(4) 0.050(4) 0.016(3) -0.032(3) -0.003(3)
C5_8 0.047(4) 0.050(4) 0.067(4) 0.038(4) -0.024(4) -0.018(4)
C6_8 0.063(6) 0.100(8) 0.111(8) 0.071(7) -0.013(6) -0.025(6)
C7_8 0.096(7) 0.054(5) 0.050(5) 0.009(4) -0.035(5) -0.005(5)
C8_8 0.051(5) 0.060(5) 0.075(6) 0.029(5) -0.032(4) -0.027(4)
C9_8 0.082(7) 0.076(7) 0.055(5) 0.000(4) -0.035(5) -0.013(5)
C10_8 0.111(9) 0.058(6) 0.173(12) 0.049(7) -0.106(9) -0.052(6)
C1_9 0.023(4) 0.091(5) 0.034(4) -0.007(4) -0.004(3) -0.018(4)
C2_9 0.028(4) 0.079(4) 0.043(5) -0.002(4) 0.005(3) -0.018(4)
C3_9 0.025(4) 0.093(5) 0.037(4) 0.010(4) -0.002(3) -0.015(4)
C4_9 0.025(4) 0.090(5) 0.027(4) -0.005(3) -0.004(3) -0.018(4)
C5_9 0.022(4) 0.079(4) 0.033(4) 0.001(3) -0.006(3) -0.014(3)
C6_9 0.043(6) 0.080(6) 0.069(7) 0.012(5) 0.000(5) 0.002(5)
C7_9 0.056(7) 0.130(9) 0.044(6) -0.034(6) -0.002(5) -0.036(7)
C8_9 0.035(6) 0.144(11) 0.046(6) 0.032(7) 0.000(4) -0.005(8)
C9_9 0.050(7) 0.089(6) 0.109(10) -0.006(7) 0.012(7) -0.034(6)
C10_9 0.037(5) 0.150(11) 0.048(6) -0.014(6) -0.017(4) -0.026(6)
C1_10 0.037(4) 0.097(6) 0.041(4) 0.021(4) -0.012(3) -0.030(4)
C2_10 0.053(5) 0.099(6) 0.044(4) 0.033(4) -0.012(4) -0.036(5)
C3_10 0.054(5) 0.129(7) 0.059(5) 0.003(5) 0.004(4) -0.060(6)
C4_10 0.036(4) 0.150(8) 0.034(4) 0.000(5) -0.004(3) -0.030(5)
C5_10 0.036(4) 0.099(6) 0.044(4) 0.021(4) -0.010(3) -0.009(4)
C6_10 0.085(9) 0.125(9) 0.121(11) 0.065(9) -0.022(8) -0.014(8)
C7_10 0.063(7) 0.30(2) 0.062(7) -0.018(9) -0.033(6) -0.030(10)
C8_10 0.120(11) 0.169(11) 0.129(12) -0.034(10) 0.026(9) -0.101(11)
C9_10 0.144(12) 0.131(11) 0.073(8) 0.063(8) -0.039(8) -0.045(9)
C10_10 0.068(7) 0.137(10) 0.072(7) 0.000(7) -0.018(6) -0.050(7)
C1_11 0.041(4) 0.026(3) 0.066(4) 0.014(3) -0.014(3) -0.018(3)
C2_11 0.035(3) 0.031(3) 0.046(3) 0.015(3) -0.012(3) -0.020(3)
C3_11 0.043(4) 0.040(4) 0.048(4) 0.012(3) -0.017(3) -0.027(3)
C4_11 0.084(5) 0.041(4) 0.050(4) 0.011(3) -0.026(4) -0.040(4)
C5_11 0.073(5) 0.030(4) 0.052(4) -0.004(3) 0.005(3) -0.033(3)
C6_11 0.120(9) 0.045(5) 0.110(8) -0.036(6) 0.047(7) -0.039(6)
C7_11 0.153(11) 0.085(7) 0.064(6) 0.021(5) -0.057(7) -0.079(8)
C8_11 0.045(4) 0.060(5) 0.089(7) 0.022(5) -0.024(4) -0.017(4)
C9_11 0.067(6) 0.062(5) 0.049(4) 0.014(4) -0.020(4) -0.033(5)
C10_11 0.055(6) 0.050(5) 0.158(10) 0.046(6) -0.055(6) -0.021(4)
C1_12 0.101(6) 0.029(4) 0.055(4) 0.018(3) -0.050(4) -0.020(4)
C2_12 0.087(6) 0.031(4) 0.068(4) -0.001(3) -0.049(4) -0.005(4)
C3_12 0.070(5) 0.034(4) 0.061(4) 0.006(3) -0.038(4) 0.003(3)
C4_12 0.076(5) 0.028(4) 0.069(4) 0.010(3) -0.051(4) -0.004(3)
C5_12 0.086(5) 0.033(4) 0.053(4) 0.016(3) -0.046(4) -0.011(4)
C6_12 0.118(8) 0.070(6) 0.054(5) 0.011(4) -0.050(5) -0.027(6)
C7_12 0.078(6) 0.040(5) 0.092(7) 0.004(4) -0.058(6) -0.005(4)
C8_12 0.074(6) 0.068(6) 0.083(6) -0.009(5) -0.031(5) -0.004(5)
C9_12 0.111(9) 0.053(5) 0.074(6) -0.007(5) -0.049(6) -0.014(5)
C10_12 0.132(9) 0.060(6) 0.082(7) 0.037(5) -0.062(6) -0.054(6)
O1_16 0.049(3) 0.046(3) 0.084(4) 0.035(3) -0.033(3) -0.033(2)
C1_16 0.052(2) 0.047(2) 0.094(3) 0.039(2) -0.030(2) -0.0327(19)
C2_16 0.054(3) 0.049(3) 0.096(3) 0.039(2) -0.029(3) -0.030(2)
F1_16 0.054(4) 0.063(4) 0.103(3) 0.028(3) -0.028(3) -0.027(3)
F2_16 0.051(5) 0.056(4) 0.112(4) 0.051(3) -0.021(4) -0.023(3)
F3_16 0.050(3) 0.051(4) 0.100(5) 0.038(4) -0.031(4) -0.025(3)
C3_16 0.063(3) 0.056(3) 0.092(3) 0.044(3) -0.023(2) -0.023(2)
F4_16 0.071(5) 0.056(3) 0.101(5) 0.039(3) -0.024(4) -0.020(3)
F5_16 0.073(5) 0.098(6) 0.077(4) 0.040(4) -0.021(4) -0.024(4)
F6_16 0.060(4) 0.067(4) 0.129(5) 0.053(4) -0.005(4) -0.021(4)
C4_16 0.055(3) 0.048(3) 0.117(3) 0.030(3) -0.036(3) -0.031(2)
F7_16 0.050(3) 0.056(4) 0.139(5) 0.035(4) -0.038(3) -0.028(2)
F8_16 0.063(4) 0.046(3) 0.129(5) 0.025(3) -0.031(4) -0.035(3)
F9_16 0.072(4) 0.047(4) 0.116(3) 0.025(3) -0.045(3) -0.032(3)
O1_17 0.021(3) 0.046(4) 0.023(3) -0.001(3) -0.004(2) -0.002(3)
C1_17 0.029(3) 0.038(3) 0.028(3) 0.006(2) 0.002(2) 0.006(2)
C2_17 0.036(4) 0.064(5) 0.060(4) 0.002(3) -0.014(3) 0.010(3)
F1_17 0.041(5) 0.133(7) 0.125(7) -0.010(5) -0.018(5) -0.030(5)
F2_17 0.051(4) 0.090(5) 0.095(5) -0.012(4) 0.003(4) 0.039(4)
F3_17 0.079(5) 0.068(5) 0.074(4) 0.021(4) -0.034(4) 0.014(4)
C3_17 0.062(4) 0.066(4) 0.042(4) -0.015(3) -0.008(4) -0.004(4)
F4_17 0.072(4) 0.138(7) 0.069(5) -0.050(5) -0.034(4) 0.001(4)
F5_17 0.099(6) 0.058(4) 0.070(4) -0.015(3) -0.008(4) -0.025(4)
F6_17 0.101(6) 0.085(5) 0.037(3) -0.015(3) -0.006(3) 0.022(5)
C4_17 0.088(5) 0.046(4) 0.037(4) 0.011(3) 0.014(3) 0.001(4)
F7_17 0.120(6) 0.073(6) 0.042(4) 0.026(4) -0.005(4) 0.031(4)
F8_17 0.114(5) 0.080(6) 0.067(5) 0.014(4) 0.048(4) -0.020(5)
F9_17 0.154(9) 0.057(5) 0.075(5) -0.005(4) 0.028(5) -0.042(5)
O1_18 0.030(3) 0.033(3) 0.063(4) 0.021(3) -0.028(3) -0.023(2)
C1_18 0.030(2) 0.039(2) 0.049(2) 0.006(2) -0.0224(18) -0.0083(19)
C2_18 0.037(3) 0.045(3) 0.057(3) 0.005(3) -0.011(2) -0.006(2)
F1_18 0.043(4) 0.056(3) 0.093(6) 0.019(4) -0.018(4) -0.017(3)
F2_18 0.036(3) 0.042(4) 0.075(5) -0.006(4) -0.018(3) -0.003(3)
F3_18 0.053(4) 0.074(5) 0.053(3) 0.001(4) -0.012(3) -0.006(4)
C3_18 0.045(3) 0.042(3) 0.054(3) 0.012(2) -0.025(3) -0.011(2)
F4_18 0.053(3) 0.042(5) 0.081(5) 0.021(4) -0.010(3) -0.012(3)
F5_18 0.063(5) 0.043(4) 0.076(4) -0.005(3) -0.032(4) -0.012(4)
F6_18 0.062(4) 0.053(5) 0.084(6) 0.023(4) -0.045(4) -0.011(4)
C4_18 0.047(3) 0.058(3) 0.060(3) -0.010(3) -0.031(2) -0.004(3)
F7_18 0.064(4) 0.092(5) 0.053(3) -0.006(4) -0.023(3) 0.004(4)
F8_18 0.056(3) 0.077(5) 0.076(6) -0.013(5) -0.045(4) -0.007(4)
F9_18 0.062(5) 0.056(3) 0.103(6) -0.018(3) -0.045(5) -0.008(3)
O1_19 0.061(4) 0.039(4) 0.028(3) 0.001(3) -0.022(3) -0.016(3)
C1_19 0.071(3) 0.046(2) 0.033(2) 0.001(2) -0.030(2) -0.018(2)
C2_19 0.077(4) 0.047(3) 0.048(3) -0.001(2) -0.024(3) -0.025(2)
F1_19 0.081(4) 0.041(3) 0.064(5) 0.007(4) -0.020(3) -0.024(3)
F2_19 0.082(5) 0.068(5) 0.072(5) -0.027(5) -0.021(4) -0.029(4)
F3_19 0.089(6) 0.060(6) 0.049(3) 0.007(3) -0.018(3) -0.044(4)
C3_19 0.077(3) 0.058(3) 0.058(3) -0.007(3) -0.044(2) -0.011(3)
F4_19 0.085(5) 0.056(3) 0.102(6) 0.000(4) -0.058(5) -0.010(3)
F5_19 0.064(3) 0.081(5) 0.070(3) -0.001(4) -0.047(3) -0.014(4)
F6_19 0.101(5) 0.077(5) 0.075(4) 0.004(4) -0.067(4) -0.022(4)
C4_19 0.091(3) 0.051(3) 0.032(2) -0.001(2) -0.022(2) -0.019(3)
F7_19 0.121(7) 0.064(4) 0.045(5) 0.016(3) -0.029(5) -0.027(4)
F8_19 0.109(6) 0.070(4) 0.040(4) -0.017(4) -0.026(4) -0.020(5)
F9_19 0.086(3) 0.059(5) 0.032(4) -0.009(4) -0.012(3) -0.011(3)
O1_20 0.076(3) 0.090(5) 0.053(3) 0.027(3) -0.042(3) -0.053(3)
C1_20 0.068(3) 0.059(3) 0.051(2) 0.011(2) -0.0366(19) -0.034(2)
C2_20 0.079(3) 0.066(3) 0.050(2) 0.009(2) -0.034(2) -0.021(2)
F1_20 0.124(5) 0.072(3) 0.068(4) 0.012(3) -0.009(4) 0.002(3)
F2_20 0.113(4) 0.080(4) 0.064(3) 0.008(3) -0.059(3) -0.035(4)
F3_20 0.097(4) 0.107(4) 0.063(4) 0.031(4) -0.033(3) -0.048(4)
C3_20 0.102(4) 0.070(3) 0.057(3) 0.016(3) -0.024(3) -0.005(3)
F4_20 0.185(7) 0.059(4) 0.061(3) 0.006(3) -0.027(4) -0.011(5)
F5_20 0.176(6) 0.058(3) 0.059(4) 0.007(3) -0.029(4) -0.022(4)
F6_20 0.080(4) 0.139(6) 0.092(5) 0.032(4) -0.026(4) 0.004(3)
C4_20 0.086(3) 0.067(3) 0.066(3) 0.007(3) -0.030(2) -0.048(2)
F7_20 0.079(4) 0.089(5) 0.071(3) 0.014(3) -0.021(3) -0.048(3)
F8_20 0.146(5) 0.130(6) 0.087(4) 0.014(4) -0.051(4) -0.106(5)
F9_20 0.121(4) 0.063(3) 0.078(4) 0.015(3) -0.019(3) -0.029(3)
O1_21 0.041(4) 0.033(3) 0.046(4) 0.013(3) -0.025(3) -0.021(2)
C1_21 0.057(2) 0.034(2) 0.050(2) 0.013(2) -0.0208(19) -0.023(2)
C2_21 0.074(3) 0.036(3) 0.052(3) 0.010(2) -0.011(2) -0.026(3)
F1_21 0.072(3) 0.043(5) 0.072(5) 0.012(4) -0.005(3) -0.026(3)
F2_21 0.088(6) 0.037(3) 0.052(5) 0.011(3) -0.003(5) -0.023(3)
F3_21 0.094(6) 0.047(5) 0.053(4) 0.001(4) -0.010(4) -0.031(5)
C3_21 0.062(2) 0.042(3) 0.048(3) 0.013(3) -0.021(2) -0.012(2)
F4_21 0.054(3) 0.049(5) 0.060(4) 0.022(4) -0.018(3) -0.004(4)
F5_21 0.072(5) 0.050(5) 0.056(3) 0.006(4) -0.032(3) 0.004(4)
F6_21 0.080(5) 0.042(3) 0.056(5) 0.010(3) -0.020(4) -0.012(3)
C4_21 0.063(3) 0.038(3) 0.058(3) 0.007(3) -0.023(2) -0.028(2)
F7_21 0.071(5) 0.057(6) 0.056(3) 0.006(4) -0.025(3) -0.030(4)
F8_21 0.086(6) 0.040(4) 0.084(6) 0.007(4) -0.023(5) -0.037(4)
F9_21 0.064(3) 0.045(4) 0.082(5) 0.002(4) -0.035(3) -0.029(3)
O1_22 0.034(5) 0.055(6) 0.069(6) -0.016(6) -0.002(5) -0.010(5)
C1_22 0.036(4) 0.046(4) 0.058(4) -0.009(4) -0.001(3) -0.013(3)
C2_22 0.037(5) 0.049(5) 0.050(4) -0.004(4) -0.005(4) -0.013(4)
F1_22 0.040(6) 0.071(8) 0.048(4) -0.002(4) -0.001(4) -0.014(6)
F2_22 0.080(7) 0.037(5) 0.055(6) -0.002(4) 0.002(6) -0.006(5)
F3_22 0.058(6) 0.071(8) 0.102(8) 0.030(7) -0.038(6) -0.038(5)
C3_22 0.062(6) 0.046(6) 0.059(4) 0.003(5) -0.003(4) -0.010(4)
F4_22 0.068(10) 0.059(6) 0.118(12) 0.036(7) -0.003(9) -0.015(5)
F5_22 0.089(9) 0.069(9) 0.042(6) 0.001(6) -0.010(7) -0.026(7)
F6_22 0.075(6) 0.059(8) 0.055(7) 0.009(7) 0.012(6) -0.005(6)
C4_22 0.035(5) 0.076(7) 0.086(6) -0.013(6) -0.009(5) -0.017(4)
F7_22 0.054(10) 0.088(8) 0.153(11) -0.003(9) -0.023(9) -0.039(7)
F8_22 0.031(5) 0.097(9) 0.097(10) 0.002(7) 0.000(6) -0.004(6)
F9_22 0.036(8) 0.128(12) 0.094(6) -0.027(7) -0.026(6) -0.007(7)
O1_23 0.060(4) 0.053(5) 0.026(3) 0.003(3) -0.003(3) -0.036(4)
C1_23 0.060(3) 0.049(3) 0.026(3) 0.003(3) -0.005(2) -0.029(2)
C2_23 0.060(3) 0.051(4) 0.032(3) 0.003(3) -0.008(3) -0.021(3)
F1_23 0.080(6) 0.058(4) 0.048(7) -0.002(4) -0.012(5) -0.002(4)
F2_23 0.064(6) 0.064(8) 0.032(3) 0.004(4) -0.015(3) -0.012(6)
F3_23 0.065(5) 0.079(6) 0.046(5) 0.017(6) -0.022(4) -0.039(5)
C3_23 0.053(4) 0.056(3) 0.033(3) 0.001(3) -0.011(3) -0.025(3)
F4_23 0.064(5) 0.076(6) 0.052(6) 0.010(5) -0.027(5) -0.027(4)
F5_23 0.059(6) 0.047(4) 0.053(5) -0.005(4) -0.017(4) -0.020(4)
F6_23 0.050(4) 0.072(6) 0.037(3) 0.001(4) -0.002(3) -0.018(4)
C4_23 0.069(4) 0.056(3) 0.040(3) 0.004(3) 0.002(3) -0.035(3)
F7_23 0.077(5) 0.073(6) 0.068(7) -0.004(5) -0.008(5) -0.051(4)
F8_23 0.103(7) 0.067(5) 0.044(4) 0.019(4) 0.000(4) -0.047(5)
F9_23 0.094(6) 0.050(4) 0.057(5) -0.003(4) -0.001(5) -0.043(4)
O1_24 0.030(2) 0.067(3) 0.068(3) -0.027(3) -0.001(2) -0.017(2)
C1_24 0.029(2) 0.060(2) 0.053(2) -0.0163(19) -0.0071(18) -0.0111(17)
C2_24 0.045(2) 0.062(3) 0.048(2) -0.010(2) -0.0107(19) -0.0142(18)
F1_24 0.088(4) 0.092(4) 0.055(3) -0.001(3) -0.031(3) -0.034(3)
F2_24 0.039(2) 0.064(3) 0.054(2) -0.004(2) -0.0142(18) 0.000(2)
F3_24 0.077(3) 0.078(3) 0.069(3) -0.005(3) -0.009(3) -0.038(3)
C3_24 0.051(3) 0.069(3) 0.057(2) -0.013(2) -0.0216(19) -0.007(2)
F4_24 0.076(3) 0.099(4) 0.078(4) 0.001(3) -0.033(3) 0.007(3)
F5_24 0.053(3) 0.082(3) 0.074(4) -0.030(3) -0.024(3) -0.012(2)
F6_24 0.067(3) 0.084(4) 0.049(3) 0.000(3) -0.017(2) -0.012(3)
C4_24 0.028(2) 0.062(3) 0.069(3) -0.015(2) -0.009(2) -0.013(2)
F7_24 0.061(3) 0.059(3) 0.115(4) 0.001(3) -0.029(3) -0.011(2)
F8_24 0.0287(19) 0.075(3) 0.084(3) -0.008(3) -0.004(2) -0.015(2)
F9_24 0.041(3) 0.091(4) 0.080(3) -0.035(3) -0.008(2) -0.027(3)
O1_25 0.044(3) 0.020(2) 0.078(4) -0.001(2) -0.032(3) -0.010(2)
C1_25 0.056(4) 0.023(3) 0.069(4) 0.000(3) -0.031(3) -0.014(3)
C2_25 0.044(4) 0.037(4) 0.081(5) -0.018(4) -0.026(4) -0.006(3)
F1_25 0.076(4) 0.065(3) 0.073(3) -0.002(3) -0.032(3) -0.022(3)
F2_25 0.080(4) 0.041(3) 0.098(4) -0.019(3) -0.038(3) 0.009(2)
F3_25 0.055(3) 0.057(3) 0.089(4) -0.010(3) -0.021(3) -0.016(2)
C3_25 0.071(5) 0.032(4) 0.077(5) 0.002(3) -0.035(4) -0.006(4)
F4_25 0.085(4) 0.075(4) 0.062(3) -0.005(3) -0.026(3) -0.001(3)
F5_25 0.064(3) 0.045(3) 0.105(4) -0.001(3) -0.051(3) -0.003(2)
F6_25 0.106(4) 0.040(3) 0.102(4) 0.021(3) -0.056(4) -0.023(3)
C4_25 0.061(5) 0.038(4) 0.086(5) -0.002(4) -0.024(4) -0.023(4)
F7_25 0.081(4) 0.070(4) 0.115(4) -0.002(3) -0.011(3) -0.045(3)
F8_25 0.114(5) 0.029(2) 0.138(5) -0.002(3) -0.060(4) -0.027(3)
F9_25 0.092(4) 0.055(3) 0.137(5) 0.022(3) -0.078(4) -0.042(3)
O1_26 0.022(5) 0.033(5) 0.039(6) 0.009(5) -0.012(4) -0.017(4)
C1_26 0.030(3) 0.038(3) 0.045(3) 0.009(3) -0.019(3) -0.019(3)
C2_26 0.030(4) 0.048(4) 0.046(4) 0.010(4) -0.019(3) -0.019(3)
F1_26 0.036(4) 0.047(4) 0.072(6) 0.009(4) -0.022(4) -0.007(3)
F2_26 0.038(5) 0.063(6) 0.059(6) 0.008(5) -0.015(4) -0.032(5)
F3_26 0.049(5) 0.056(6) 0.044(3) -0.003(4) -0.016(3) -0.015(4)
C3_26 0.041(4) 0.039(4) 0.060(4) 0.011(4) -0.029(4) -0.023(3)
F4_26 0.040(4) 0.030(4) 0.081(6) 0.003(4) -0.017(4) -0.013(3)
F5_26 0.051(5) 0.043(4) 0.059(4) 0.017(4) -0.030(3) -0.023(4)
F6_26 0.056(6) 0.045(6) 0.051(5) 0.002(4) -0.018(5) -0.031(5)
C4_26 0.053(5) 0.048(5) 0.042(4) 0.011(4) -0.019(3) -0.026(4)
F7_26 0.075(5) 0.081(6) 0.055(5) 0.000(5) 0.007(4) -0.034(5)
F8_26 0.085(6) 0.062(7) 0.055(8) 0.027(6) -0.047(6) -0.041(6)
F9_26 0.089(8) 0.055(5) 0.071(7) 0.030(4) -0.029(6) -0.041(5)
O1_27 0.038(4) 0.027(3) 0.025(3) 0.008(2) -0.019(3) -0.012(3)
C1_27 0.062(3) 0.037(3) 0.028(3) 0.015(3) -0.026(3) -0.028(3)
C2_27 0.091(5) 0.046(4) 0.037(4) 0.016(3) -0.039(3) -0.042(3)
F1_27 0.139(6) 0.046(3) 0.038(4) -0.004(3) -0.039(4) -0.025(4)
F2_27 0.114(8) 0.081(6) 0.050(4) 0.033(4) -0.058(5) -0.065(5)
F3_27 0.099(5) 0.081(5) 0.061(4) 0.040(4) -0.049(4) -0.067(4)
C3_27 0.081(4) 0.041(4) 0.059(4) 0.024(3) -0.043(4) -0.023(4)
F4_27 0.148(7) 0.030(4) 0.075(5) 0.022(3) -0.063(5) -0.027(4)
F5_27 0.071(4) 0.090(6) 0.078(5) 0.032(5) -0.036(4) -0.013(4)
F6_27 0.107(7) 0.063(5) 0.069(4) 0.043(4) -0.058(4) -0.041(5)
C4_27 0.063(4) 0.088(5) 0.034(4) 0.018(4) -0.024(3) -0.036(3)
F7_27 0.094(6) 0.120(6) 0.058(5) 0.038(5) -0.035(5) -0.080(5)
F8_27 0.085(6) 0.137(7) 0.030(4) 0.025(4) -0.023(4) -0.048(6)
F9_27 0.056(4) 0.121(5) 0.038(4) 0.024(4) -0.010(3) -0.013(4)
O1_28 0.036(5) 0.043(5) 0.028(4) 0.006(3) -0.003(3) -0.017(4)
C1_28 0.036(3) 0.056(4) 0.034(4) 0.017(3) -0.015(3) -0.023(3)
C2_28 0.042(4) 0.059(5) 0.054(4) 0.023(3) -0.023(3) -0.022(3)
F1_28 0.058(6) 0.084(6) 0.070(6) 0.027(4) -0.045(5) -0.027(5)
F2_28 0.065(5) 0.076(5) 0.066(5) 0.046(4) -0.036(4) -0.033(4)
F3_28 0.046(4) 0.060(5) 0.067(4) 0.021(3) -0.016(3) -0.005(3)
C3_28 0.057(5) 0.063(5) 0.060(5) 0.033(3) -0.036(4) -0.037(3)
F4_28 0.072(5) 0.068(5) 0.074(5) 0.037(4) -0.056(4) -0.043(4)
F5_28 0.088(5) 0.057(4) 0.082(5) 0.019(3) -0.039(4) -0.044(3)
F6_28 0.085(5) 0.118(7) 0.082(5) 0.061(5) -0.046(4) -0.074(5)
C4_28 0.056(4) 0.067(5) 0.039(4) 0.015(3) -0.005(3) -0.019(3)
F7_28 0.046(4) 0.084(6) 0.064(5) 0.020(4) 0.004(3) -0.002(4)
F8_28 0.083(7) 0.120(8) 0.031(4) 0.031(5) -0.004(4) -0.032(6)
F9_28 0.091(6) 0.078(5) 0.045(5) -0.009(4) 0.000(4) -0.033(5)
O1_29 0.027(4) 0.023(4) 0.035(4) 0.002(3) -0.011(4) -0.005(3)
C1_29 0.030(5) 0.027(5) 0.040(5) 0.011(4) -0.012(4) -0.006(4)
C2_29 0.036(6) 0.031(5) 0.049(5) 0.014(5) -0.008(4) 0.003(4)
F1_29 0.039(4) 0.056(5) 0.086(6) 0.022(4) -0.004(4) -0.019(4)
F2_29 0.043(6) 0.047(6) 0.085(7) 0.020(5) 0.005(5) 0.011(5)
F3_29 0.065(5) 0.055(5) 0.037(4) 0.003(3) -0.003(3) -0.002(4)
C3_29 0.051(6) 0.036(6) 0.056(6) 0.015(5) -0.015(5) -0.020(5)
F4_29 0.049(4) 0.058(5) 0.082(6) 0.022(4) -0.006(4) -0.031(4)
F5_29 0.092(7) 0.043(5) 0.085(6) -0.001(4) -0.037(5) -0.028(5)
F6_29 0.077(6) 0.043(5) 0.091(7) 0.033(5) -0.036(5) -0.018(4)
C4_29 0.052(6) 0.061(6) 0.050(5) 0.018(6) -0.029(5) -0.027(5)
F7_29 0.079(6) 0.095(10) 0.048(5) 0.020(6) -0.028(4) -0.038(6)
F8_29 0.060(5) 0.101(7) 0.101(7) 0.032(7) -0.050(5) -0.025(5)
F9_29 0.071(6) 0.068(5) 0.083(6) 0.001(4) -0.035(5) -0.041(4)
O1_30 0.035(6) 0.033(5) 0.040(4) -0.004(4) -0.005(4) -0.017(4)
C1_30 0.049(4) 0.037(4) 0.048(4) -0.009(3) -0.003(3) -0.019(3)
C2_30 0.061(5) 0.056(5) 0.063(5) -0.017(4) -0.014(4) -0.024(4)
F1_30 0.069(7) 0.070(8) 0.076(7) -0.023(5) -0.012(5) -0.045(6)
F2_30 0.086(10) 0.072(7) 0.076(8) -0.032(6) -0.021(6) -0.031(6)
F3_30 0.086(8) 0.087(7) 0.073(8) -0.009(6) -0.034(6) -0.015(6)
C3_30 0.065(5) 0.050(5) 0.054(5) -0.005(4) 0.006(4) -0.027(4)
F4_30 0.054(6) 0.073(8) 0.070(8) -0.012(6) 0.014(5) -0.032(5)
F5_30 0.081(7) 0.056(5) 0.054(7) 0.007(4) 0.006(6) -0.023(5)
F6_30 0.101(10) 0.068(7) 0.051(5) -0.006(5) 0.002(6) -0.032(8)
C4_30 0.054(5) 0.038(5) 0.056(5) -0.010(4) -0.002(4) -0.010(3)
F7_30 0.069(8) 0.067(9) 0.063(6) -0.017(6) 0.004(5) 0.003(6)
F8_30 0.082(8) 0.044(6) 0.080(8) 0.004(5) -0.003(6) -0.021(6)
F9_30 0.065(8) 0.043(7) 0.072(7) -0.010(6) -0.022(6) 0.001(5)
O1_31 0.035(5) 0.035(5) 0.042(4) 0.007(4) -0.023(3) -0.015(4)
C1_31 0.054(4) 0.045(3) 0.063(4) 0.008(3) -0.036(3) -0.025(3)
C2_31 0.068(5) 0.059(4) 0.060(4) -0.007(4) -0.039(3) -0.017(4)
F1_31 0.088(6) 0.101(7) 0.064(4) -0.009(5) -0.017(4) 0.013(5)
F2_31 0.092(6) 0.113(7) 0.100(7) 0.016(6) -0.071(5) -0.054(5)
F3_31 0.062(5) 0.058(4) 0.042(4) 0.003(3) -0.037(4) -0.006(3)
C3_31 0.053(4) 0.074(5) 0.078(5) 0.016(5) -0.025(4) -0.029(3)
F4_31 0.074(7) 0.139(10) 0.074(6) 0.029(6) -0.010(5) -0.040(7)
F5_31 0.052(5) 0.066(4) 0.093(7) 0.011(5) -0.006(5) -0.027(4)
F6_31 0.078(6) 0.080(5) 0.152(10) 0.015(7) -0.033(6) -0.043(5)
C4_31 0.073(4) 0.042(4) 0.073(5) 0.002(4) -0.045(4) -0.024(4)
F7_31 0.192(10) 0.038(4) 0.088(5) 0.012(4) -0.080(5) -0.017(6)
F8_31 0.071(5) 0.061(5) 0.083(6) -0.020(4) -0.020(4) -0.039(4)
F9_31 0.059(4) 0.040(4) 0.125(7) 0.003(5) -0.048(4) -0.015(3)
O1_32 0.036(5) 0.020(4) 0.041(6) 0.002(4) -0.017(5) -0.012(3)
C1_32 0.049(4) 0.023(3) 0.048(4) 0.003(3) -0.022(3) -0.009(3)
C2_32 0.048(5) 0.026(4) 0.055(4) 0.005(4) -0.022(4) -0.006(3)
F1_32 0.052(5) 0.036(5) 0.074(6) 0.002(5) -0.023(5) -0.017(4)
F2_32 0.045(6) 0.021(4) 0.075(7) -0.003(4) -0.027(5) 0.004(3)
F3_32 0.062(6) 0.031(7) 0.052(4) 0.008(4) -0.030(4) -0.003(5)
C3_32 0.058(4) 0.027(4) 0.061(5) 0.005(4) -0.021(4) -0.017(3)
F4_32 0.063(5) 0.040(5) 0.076(7) 0.005(5) -0.034(5) -0.022(4)
F5_32 0.078(7) 0.064(7) 0.075(6) 0.041(5) -0.017(5) -0.013(6)
F6_32 0.079(7) 0.027(4) 0.099(7) -0.010(5) -0.025(6) -0.018(4)
C4_32 0.055(5) 0.043(5) 0.048(4) -0.002(4) -0.017(3) -0.009(4)
F7_32 0.061(6) 0.087(7) 0.041(5) -0.010(5) -0.018(5) -0.020(5)
F8_32 0.054(5) 0.055(5) 0.071(6) -0.016(5) -0.010(5) -0.007(4)
F9_32 0.063(6) 0.060(5) 0.044(5) 0.006(4) -0.006(5) -0.023(4)
O1_33 0.029(5) 0.033(5) 0.075(9) 0.009(7) -0.025(6) -0.019(5)
C1_33 0.032(4) 0.040(4) 0.054(4) 0.013(3) -0.020(3) -0.024(3)
C2_33 0.049(5) 0.047(5) 0.047(5) 0.013(4) -0.016(4) -0.017(4)
F1_33 0.059(6) 0.052(4) 0.066(6) 0.014(4) -0.026(5) -0.004(4)
F2_33 0.102(9) 0.064(8) 0.054(9) 0.014(7) -0.044(7) -0.030(7)
F3_33 0.067(5) 0.059(7) 0.075(7) 0.021(6) 0.010(5) -0.022(5)
C3_33 0.046(5) 0.040(4) 0.082(6) 0.011(4) -0.034(4) -0.025(4)
F4_33 0.102(9) 0.043(5) 0.112(7) 0.013(6) -0.074(7) -0.024(6)
F5_33 0.065(5) 0.040(5) 0.099(6) -0.007(4) -0.014(4) -0.022(4)
F6_33 0.079(9) 0.061(8) 0.091(9) 0.015(7) -0.047(7) -0.051(8)
C4_33 0.040(4) 0.074(5) 0.051(5) 0.012(4) -0.014(3) -0.034(4)
F7_33 0.093(8) 0.098(7) 0.059(6) 0.028(6) -0.028(5) -0.058(6)
F8_33 0.042(6) 0.103(10) 0.072(7) 0.015(7) -0.019(5) -0.048(7)
F9_33 0.051(6) 0.086(5) 0.055(6) 0.000(4) -0.007(5) -0.034(4)
O1_34 0.056(7) 0.050(6) 0.031(5) 0.015(5) -0.018(5) -0.029(6)
C1_34 0.075(5) 0.051(4) 0.034(5) 0.015(4) -0.027(4) -0.033(4)
C2_34 0.079(6) 0.079(6) 0.033(5) 0.005(6) -0.022(4) -0.033(5)
F1_34 0.125(12) 0.081(6) 0.064(9) -0.015(6) -0.019(8) -0.030(6)
F2_34 0.094(12) 0.136(12) 0.034(7) 0.018(9) -0.023(7) -0.028(10)
F3_34 0.081(7) 0.125(10) 0.040(7) 0.009(8) -0.017(6) -0.053(8)
C3_34 0.089(7) 0.049(5) 0.056(6) 0.019(5) -0.028(5) -0.031(4)
F4_34 0.112(10) 0.040(8) 0.065(6) 0.020(6) -0.017(6) -0.023(8)
F5_34 0.110(9) 0.058(9) 0.067(10) -0.009(8) -0.027(7) -0.046(8)
F6_34 0.137(12) 0.046(8) 0.083(8) 0.032(7) -0.062(8) -0.045(8)
C4_34 0.082(6) 0.060(6) 0.043(6) 0.011(6) -0.031(4) -0.037(5)
F7_34 0.080(6) 0.096(9) 0.074(7) 0.002(8) -0.020(6) -0.038(6)
F8_34 0.116(14) 0.088(11) 0.051(6) 0.024(7) -0.047(6) -0.074(10)
F9_34 0.120(12) 0.064(6) 0.084(11) 0.022(7) -0.055(9) -0.056(6)
O1_35 0.018(6) 0.033(6) 0.055(8) 0.021(5) -0.018(6) -0.015(5)
C1_35 0.030(6) 0.033(7) 0.051(6) 0.020(5) -0.024(5) -0.012(5)
C2_35 0.033(7) 0.055(9) 0.078(8) 0.035(7) -0.034(6) -0.019(6)
F1_35 0.044(9) 0.070(13) 0.084(8) 0.033(7) -0.011(7) -0.011(10)
F2_35 0.046(7) 0.056(8) 0.096(9) 0.043(7) -0.040(7) -0.009(6)
F3_35 0.048(7) 0.070(7) 0.125(11) 0.052(7) -0.055(8) -0.042(6)
C3_35 0.048(7) 0.054(9) 0.049(7) 0.019(6) -0.020(6) -0.017(6)
F4_35 0.049(6) 0.064(8) 0.057(7) 0.015(6) -0.006(5) -0.008(5)
F5_35 0.111(12) 0.098(15) 0.067(10) 0.007(10) -0.051(10) -0.046(12)
F6_35 0.067(8) 0.078(8) 0.091(10) 0.056(8) -0.033(8) -0.031(7)
C4_35 0.039(6) 0.034(7) 0.066(7) 0.010(7) -0.024(7) -0.014(6)
F7_35 0.042(5) 0.055(7) 0.081(8) 0.034(6) -0.036(5) -0.031(5)
F8_35 0.063(8) 0.032(6) 0.107(11) 0.018(7) -0.042(8) -0.017(5)
F9_35 0.080(9) 0.047(7) 0.062(6) 0.000(5) -0.026(6) -0.025(7)
O1_36 0.054(5) 0.053(6) 0.027(3) 0.000(3) -0.002(3) -0.031(5)
C1_36 0.058(3) 0.051(3) 0.028(3) 0.002(3) -0.004(3) -0.029(3)
C2_36 0.071(4) 0.051(3) 0.040(4) 0.002(3) -0.003(3) -0.027(3)
F1_36 0.068(4) 0.063(7) 0.049(8) 0.004(6) -0.005(4) -0.013(4)
F2_36 0.096(7) 0.061(6) 0.055(4) 0.019(4) 0.001(5) -0.033(6)
F3_36 0.099(8) 0.057(5) 0.064(6) -0.015(5) 0.002(6) -0.043(6)
C3_36 0.058(3) 0.064(4) 0.041(3) 0.003(4) -0.001(3) -0.029(3)
F4_36 0.054(5) 0.082(5) 0.049(6) 0.007(5) 0.000(5) -0.019(4)
F5_36 0.057(6) 0.088(6) 0.065(7) -0.008(6) 0.004(5) -0.041(5)
F6_36 0.060(6) 0.090(7) 0.040(3) 0.004(5) 0.003(3) -0.026(6)
C4_36 0.060(4) 0.051(3) 0.031(3) 0.004(3) -0.009(3) -0.026(3)
F7_36 0.077(6) 0.049(4) 0.050(6) 0.002(4) -0.029(5) -0.025(4)
F8_36 0.066(7) 0.051(7) 0.030(4) 0.002(4) -0.010(4) -0.021(6)
F9_36 0.061(4) 0.070(7) 0.044(6) 0.016(6) -0.017(4) -0.036(4)
O1_37 0.016(4) 0.033(5) 0.034(4) -0.003(4) -0.009(3) -0.010(3)
C1_37 0.025(4) 0.054(4) 0.041(4) -0.002(3) -0.002(3) -0.018(3)
C2_37 0.048(5) 0.074(6) 0.040(5) 0.004(4) -0.013(4) -0.019(4)
F1_37 0.098(8) 0.097(6) 0.040(6) -0.013(5) -0.018(6) -0.035(6)
F2_37 0.060(6) 0.117(9) 0.058(6) 0.032(6) -0.011(5) -0.024(6)
F3_37 0.055(5) 0.088(7) 0.043(5) 0.013(5) -0.022(4) -0.009(5)
C3_37 0.017(4) 0.055(4) 0.061(5) 0.002(4) -0.006(4) -0.023(3)
F4_37 0.038(6) 0.091(7) 0.066(5) -0.004(5) -0.011(4) -0.045(5)
F5_37 0.032(4) 0.071(5) 0.084(7) 0.023(6) 0.008(4) -0.011(4)
F6_37 0.027(4) 0.055(6) 0.082(6) -0.014(5) 0.014(4) -0.025(4)
C4_37 0.035(4) 0.053(4) 0.056(5) -0.003(4) -0.001(3) -0.008(3)
F7_37 0.038(5) 0.081(7) 0.085(6) 0.015(5) -0.018(4) -0.014(4)
F8_37 0.050(6) 0.054(6) 0.066(5) 0.002(5) 0.010(4) -0.005(5)
F9_37 0.040(6) 0.042(4) 0.043(6) -0.022(5) 0.013(5) 0.001(4)
O1_38 0.051(4) 0.051(4) 0.041(4) 0.021(3) -0.024(3) -0.021(3)
C1_38 0.058(3) 0.051(3) 0.044(3) 0.021(2) -0.029(2) -0.021(2)
C2_38 0.058(4) 0.053(4) 0.054(4) 0.017(3) -0.029(3) -0.018(3)
F1_38 0.054(4) 0.062(6) 0.059(6) 0.021(5) -0.032(3) -0.018(4)
F2_38 0.071(6) 0.053(5) 0.058(5) 0.018(4) -0.030(5) -0.012(4)
F3_38 0.055(6) 0.055(5) 0.053(5) 0.010(4) -0.023(4) -0.016(4)
C3_38 0.063(3) 0.054(3) 0.051(3) 0.026(2) -0.024(2) -0.021(2)
F4_38 0.065(3) 0.063(4) 0.051(4) 0.023(3) -0.020(3) -0.017(3)
F5_38 0.075(6) 0.059(4) 0.057(5) 0.025(4) -0.022(4) -0.030(4)
F6_38 0.069(5) 0.069(6) 0.057(4) 0.036(4) -0.027(4) -0.021(4)
C4_38 0.066(4) 0.057(3) 0.046(3) 0.022(2) -0.035(3) -0.025(3)
F7_38 0.077(5) 0.073(5) 0.052(4) 0.009(4) -0.036(4) -0.026(4)
F8_38 0.080(5) 0.068(5) 0.056(5) 0.022(4) -0.048(4) -0.028(4)
F9_38 0.075(5) 0.057(5) 0.060(5) 0.024(4) -0.040(4) -0.033(4)
O1_39 0.062(4) 0.053(4) 0.043(4) 0.023(3) -0.018(3) -0.017(4)
C1_39 0.060(3) 0.053(3) 0.044(3) 0.023(2) -0.020(2) -0.022(3)
C2_39 0.067(3) 0.065(3) 0.050(3) 0.023(3) -0.027(2) -0.024(3)
F1_39 0.065(3) 0.090(5) 0.062(5) 0.012(4) -0.026(3) -0.028(4)
F2_39 0.080(6) 0.081(5) 0.055(4) 0.033(4) -0.032(4) -0.025(5)
F3_39 0.087(6) 0.073(4) 0.060(6) 0.019(4) -0.040(5) -0.030(4)
C3_39 0.062(3) 0.053(4) 0.050(4) 0.023(3) -0.015(3) -0.025(3)
F4_39 0.060(4) 0.077(7) 0.064(6) 0.007(5) -0.018(4) -0.017(5)
F5_39 0.070(6) 0.067(4) 0.048(5) 0.012(4) 0.000(4) -0.035(4)
F6_39 0.049(6) 0.071(6) 0.092(6) 0.054(6) -0.006(4) -0.016(5)
C4_39 0.066(4) 0.054(3) 0.058(4) 0.018(3) -0.019(3) -0.024(3)
F7_39 0.083(5) 0.068(7) 0.078(7) 0.011(5) -0.033(5) -0.033(5)
F8_39 0.079(6) 0.055(4) 0.072(5) 0.024(4) -0.019(4) -0.022(4)
F9_39 0.079(5) 0.047(5) 0.075(5) 0.013(4) -0.004(4) -0.025(4)
O1_40 0.026(4) 0.020(4) 0.049(5) -0.001(3) -0.016(3) -0.006(3)
C1_40 0.039(4) 0.050(4) 0.059(4) 0.006(3) -0.028(3) -0.025(3)
C2_40 0.051(4) 0.074(5) 0.066(4) -0.005(3) -0.026(4) -0.034(4)
F1_40 0.105(9) 0.137(9) 0.064(5) 0.025(6) -0.039(6) -0.067(7)
F2_40 0.048(5) 0.070(5) 0.078(6) -0.026(4) -0.028(5) -0.020(4)
F3_40 0.046(4) 0.089(6) 0.090(6) -0.042(5) -0.020(4) -0.022(4)
C3_40 0.068(5) 0.065(5) 0.084(5) 0.022(4) -0.034(4) -0.043(4)
F4_40 0.078(9) 0.088(7) 0.077(5) 0.041(5) -0.041(5) -0.058(7)
F5_40 0.101(6) 0.048(4) 0.180(10) 0.014(5) -0.076(7) -0.037(4)
F6_40 0.079(5) 0.090(7) 0.111(8) 0.027(6) -0.040(6) -0.062(5)
C4_40 0.045(4) 0.066(5) 0.091(5) 0.006(4) -0.035(4) -0.017(3)
F7_40 0.038(5) 0.112(8) 0.100(5) -0.026(5) -0.015(4) -0.029(5)
F8_40 0.047(5) 0.096(7) 0.114(7) 0.014(6) -0.054(5) -0.024(5)
F9_40 0.062(6) 0.075(5) 0.139(8) 0.044(6) -0.069(6) -0.023(4)
C1_41 0.065(3) 0.060(3) 0.060(4) 0.002(3) -0.029(3) -0.016(2)
C2_41 0.063(3) 0.064(3) 0.057(4) 0.006(3) -0.027(3) -0.024(2)
C3_41 0.068(3) 0.053(4) 0.055(4) 0.009(3) -0.023(3) -0.027(3)
C4_41 0.064(3) 0.058(4) 0.057(4) 0.009(3) -0.022(3) -0.024(3)
C5_41 0.065(3) 0.056(4) 0.056(4) 0.016(3) -0.029(3) -0.025(3)
C6_41 0.073(3) 0.055(4) 0.054(4) 0.009(3) -0.033(3) -0.023(3)
F1_41 0.079(3) 0.099(4) 0.108(5) -0.032(4) -0.036(3) 0.005(3)
F2_41 0.070(3) 0.114(5) 0.111(5) -0.010(4) -0.041(3) -0.034(3)
C1_42 0.073(5) 0.150(5) 0.110(6) -0.016(5) 0.026(4) -0.053(5)
C2_42 0.063(5) 0.146(5) 0.100(5) -0.008(4) 0.021(4) -0.042(4)
C3_42 0.060(5) 0.145(5) 0.099(6) -0.012(5) 0.011(4) -0.044(5)
C4_42 0.069(6) 0.146(7) 0.103(7) -0.016(5) 0.003(4) -0.045(5)
C5_42 0.074(6) 0.158(7) 0.105(7) -0.023(5) 0.006(5) -0.052(5)
C6_42 0.074(6) 0.158(7) 0.103(6) -0.029(5) 0.023(4) -0.055(5)
F1_42 0.113(6) 0.149(5) 0.140(6) -0.016(5) 0.039(5) -0.059(5)
F2_42 0.084(5) 0.172(7) 0.112(5) 0.010(5) 0.012(4) -0.045(5)
O1_43 0.044(6) 0.053(9) 0.032(5) 0.013(5) -0.013(5) -0.023(7)
C1_43 0.050(5) 0.058(5) 0.038(5) 0.015(4) -0.008(4) -0.026(4)
C2_43 0.081(7) 0.059(6) 0.051(6) 0.001(5) 0.001(5) -0.027(5)
F1_43 0.094(9) 0.072(7) 0.079(9) 0.017(7) 0.018(7) 0.006(7)
F2_43 0.109(10) 0.082(9) 0.052(6) -0.003(5) 0.010(6) -0.031(8)
F3_43 0.103(8) 0.089(10) 0.066(9) -0.035(7) 0.014(7) -0.050(7)
C3_43 0.067(7) 0.070(6) 0.046(6) 0.024(5) -0.017(5) -0.027(5)
F4_43 0.121(11) 0.065(6) 0.069(9) 0.023(6) -0.019(8) -0.018(7)
F5_43 0.090(12) 0.131(13) 0.074(12) 0.026(9) -0.043(10) -0.046(11)
F6_43 0.112(12) 0.088(12) 0.052(9) 0.040(8) -0.012(7) -0.046(10)
C4_43 0.054(5) 0.090(6) 0.058(6) 0.019(5) -0.015(4) -0.039(5)
F7_43 0.111(11) 0.113(7) 0.100(11) -0.003(7) -0.034(10) -0.069(7)
F8_43 0.059(6) 0.117(10) 0.082(7) 0.022(7) 0.002(6) -0.047(7)
F9_43 0.057(9) 0.191(14) 0.099(9) 0.077(11) -0.037(7) -0.059(10)
O1_44 0.023(4) 0.049(7) 0.051(7) -0.017(7) -0.002(5) -0.008(4)
C1_44 0.022(4) 0.067(5) 0.049(4) -0.012(4) -0.005(3) -0.007(4)
C2_44 0.029(5) 0.084(6) 0.065(6) -0.017(5) -0.007(4) -0.016(4)
F1_44 0.048(9) 0.073(7) 0.116(9) -0.004(7) -0.014(8) -0.016(6)
F2_44 0.024(4) 0.094(8) 0.052(7) -0.011(6) -0.006(4) -0.024(5)
F3_44 0.025(6) 0.175(13) 0.073(6) -0.053(6) -0.003(5) -0.036(7)
C3_44 0.058(6) 0.074(6) 0.056(6) 0.002(5) -0.008(5) -0.003(5)
F4_44 0.101(9) 0.082(8) 0.093(10) 0.009(8) -0.028(8) -0.029(7)
F5_44 0.097(12) 0.097(12) 0.070(6) -0.001(7) -0.032(7) -0.002(9)
F6_44 0.072(7) 0.101(10) 0.076(8) 0.013(8) -0.010(7) 0.018(6)
C4_44 0.029(4) 0.050(5) 0.047(4) -0.003(4) -0.003(4) -0.012(4)
F7_44 0.033(7) 0.060(6) 0.076(10) -0.030(6) -0.005(8) -0.010(6)
F8_44 0.031(4) 0.074(8) 0.030(6) 0.000(6) -0.001(4) -0.020(5)
F9_44 0.044(6) 0.110(8) 0.070(6) 0.039(6) -0.013(6) -0.020(6)
O1_45 0.037(4) 0.054(6) 0.056(6) 0.016(5) -0.025(4) -0.026(4)
C1_45 0.038(4) 0.051(4) 0.065(4) 0.015(3) -0.029(3) -0.022(4)
C2_45 0.069(5) 0.063(5) 0.082(5) 0.027(5) -0.051(4) -0.031(4)
F1_45 0.118(9) 0.131(11) 0.073(5) 0.040(6) -0.048(6) -0.072(9)
F2_45 0.081(6) 0.084(8) 0.134(10) 0.047(7) -0.078(6) -0.031(6)
F3_45 0.104(9) 0.065(6) 0.138(10) 0.047(6) -0.089(8) -0.047(6)
C3_45 0.045(5) 0.076(6) 0.076(5) 0.004(5) -0.016(4) -0.020(5)
F4_45 0.057(8) 0.102(9) 0.051(5) -0.012(6) -0.004(5) -0.012(7)
F5_45 0.065(9) 0.078(6) 0.140(11) -0.026(6) -0.023(8) 0.004(6)
F6_45 0.046(5) 0.131(9) 0.129(9) 0.034(9) -0.025(5) -0.040(6)
C4_45 0.074(6) 0.057(5) 0.080(6) 0.008(4) -0.043(4) -0.030(4)
F7_45 0.112(8) 0.066(6) 0.108(7) 0.027(5) -0.069(6) -0.058(6)
F8_45 0.108(7) 0.093(9) 0.112(10) 0.028(7) -0.076(8) -0.061(7)
F9_45 0.096(7) 0.078(7) 0.111(7) -0.022(6) -0.027(6) -0.030(6)
O1_46 0.029(6) 0.031(5) 0.046(6) -0.014(5) -0.004(5) -0.012(5)
C1_46 0.048(4) 0.037(4) 0.054(4) -0.019(3) -0.005(4) -0.018(3)
C2_46 0.053(5) 0.053(5) 0.077(6) -0.029(4) -0.010(4) -0.028(4)
F1_46 0.059(8) 0.064(8) 0.090(7) -0.020(6) -0.001(6) -0.038(6)
F2_46 0.087(10) 0.084(9) 0.106(8) -0.042(7) -0.030(8) -0.042(7)
F3_46 0.053(6) 0.066(6) 0.123(10) -0.029(6) -0.033(7) -0.023(5)
C3_46 0.084(6) 0.055(5) 0.052(4) -0.017(4) -0.002(4) -0.023(5)
F4_46 0.087(7) 0.073(8) 0.068(9) -0.002(7) 0.005(7) -0.031(7)
F5_46 0.101(8) 0.078(9) 0.057(8) -0.005(7) -0.017(7) -0.027(7)
F6_46 0.136(11) 0.065(7) 0.055(7) -0.024(6) 0.000(8) -0.030(6)
C4_46 0.051(5) 0.033(4) 0.070(6) -0.013(4) -0.001(5) -0.014(4)
F7_46 0.047(5) 0.033(7) 0.101(9) -0.014(7) 0.004(6) -0.009(5)
F8_46 0.069(8) 0.036(5) 0.090(9) -0.023(6) 0.008(7) -0.020(5)
F9_46 0.075(9) 0.028(7) 0.073(6) -0.002(5) -0.010(5) -0.008(7)
O1_47 0.076(4) 0.045(3) 0.038(3) 0.001(3) -0.030(3) -0.015(4)
C1_47 0.073(3) 0.049(3) 0.039(3) -0.001(2) -0.027(2) -0.017(2)
C2_47 0.075(3) 0.056(3) 0.040(3) 0.002(3) -0.025(3) -0.017(3)
F1_47 0.078(7) 0.065(4) 0.049(6) 0.011(4) -0.021(5) -0.017(5)
F2_47 0.083(6) 0.071(4) 0.052(4) -0.014(4) -0.011(4) -0.023(5)
F3_47 0.077(4) 0.091(7) 0.052(6) 0.016(5) -0.031(5) -0.028(5)
C3_47 0.079(4) 0.049(3) 0.050(3) -0.001(2) -0.025(3) -0.020(3)
F4_47 0.089(5) 0.062(6) 0.057(4) -0.001(4) -0.019(4) -0.034(5)
F5_47 0.083(4) 0.034(5) 0.065(6) -0.003(5) -0.030(4) -0.017(4)
F6_47 0.092(6) 0.058(5) 0.062(5) -0.008(4) -0.028(5) -0.026(5)
C4_47 0.076(3) 0.063(3) 0.051(3) -0.002(3) -0.035(3) -0.015(3)
F7_47 0.077(4) 0.082(6) 0.062(5) -0.007(5) -0.028(4) -0.021(4)
F8_47 0.082(6) 0.075(6) 0.051(4) 0.000(4) -0.036(4) -0.027(5)
F9_47 0.097(6) 0.063(4) 0.073(6) 0.005(3) -0.057(5) -0.017(4)
O1_48 0.039(4) 0.060(5) 0.064(5) 0.019(4) -0.023(3) 0.001(4)
C1_48 0.036(3) 0.042(3) 0.053(3) 0.009(2) -0.022(2) -0.003(2)
C2_48 0.056(4) 0.046(3) 0.072(4) 0.013(3) -0.016(3) -0.012(3)
F1_48 0.069(5) 0.078(7) 0.078(4) 0.017(4) -0.004(4) -0.021(4)
F2_48 0.070(5) 0.056(6) 0.092(7) 0.030(5) -0.021(5) -0.009(4)
F3_48 0.092(7) 0.064(6) 0.102(6) 0.010(5) -0.033(5) -0.033(5)
C3_48 0.042(3) 0.043(4) 0.054(3) 0.003(2) -0.017(2) -0.001(3)
F4_48 0.061(5) 0.053(4) 0.048(5) 0.005(4) -0.014(4) -0.006(4)
F5_48 0.088(6) 0.051(4) 0.060(5) -0.003(3) -0.029(4) -0.008(4)
F6_48 0.039(3) 0.071(7) 0.063(5) 0.009(5) -0.017(3) 0.000(4)
C4_48 0.047(4) 0.063(4) 0.062(3) -0.010(3) -0.017(3) -0.010(3)
F7_48 0.074(5) 0.079(5) 0.083(6) -0.007(4) -0.024(4) -0.035(4)
F8_48 0.066(6) 0.108(6) 0.055(5) -0.004(4) -0.029(5) -0.018(5)
F9_48 0.071(4) 0.064(5) 0.082(5) -0.019(4) 0.002(4) -0.004(4)
O1_49 0.051(7) 0.058(9) 0.064(7) 0.025(6) -0.038(6) -0.026(7)
C1_49 0.056(5) 0.069(5) 0.063(5) 0.010(4) -0.034(4) -0.025(4)
C2_49 0.058(5) 0.094(7) 0.095(7) -0.005(5) -0.022(5) -0.036(5)
F1_49 0.089(12) 0.099(7) 0.151(15) -0.023(7) 0.022(10) -0.041(7)
F2_49 0.088(9) 0.126(11) 0.118(10) 0.014(9) -0.054(9) -0.059(8)
F3_49 0.094(9) 0.125(9) 0.078(7) -0.008(7) -0.024(6) -0.089(8)
C3_49 0.098(7) 0.078(5) 0.089(7) -0.011(5) -0.030(6) -0.017(6)
F4_49 0.096(7) 0.112(13) 0.161(15) -0.021(11) -0.017(7) 0.000(7)
F5_49 0.148(12) 0.070(7) 0.113(11) -0.005(8) -0.041(9) -0.027(9)
F6_49 0.153(11) 0.165(13) 0.071(7) -0.025(7) -0.023(8) -0.065(11)
C4_49 0.101(7) 0.094(6) 0.064(7) 0.025(5) -0.045(5) -0.029(6)
F7_49 0.114(7) 0.121(11) 0.058(7) 0.042(7) -0.037(6) -0.048(7)
F8_49 0.147(10) 0.135(12) 0.136(11) 0.043(9) -0.105(9) -0.030(10)
F9_49 0.156(14) 0.083(6) 0.126(12) 0.029(7) -0.065(10) -0.023(8)
O1_50 0.047(7) 0.027(5) 0.044(7) 0.009(5) -0.011(6) -0.005(5)
C1_50 0.057(4) 0.031(4) 0.055(4) 0.004(4) -0.018(4) -0.005(4)
C2_50 0.084(6) 0.056(6) 0.057(5) 0.002(5) -0.027(5) -0.010(5)
F1_50 0.112(8) 0.093(10) 0.048(7) -0.011(7) -0.001(8) -0.025(8)
F2_50 0.123(11) 0.073(7) 0.086(9) -0.013(7) -0.050(9) -0.018(7)
F3_50 0.089(6) 0.070(8) 0.072(9) 0.008(7) -0.049(6) -0.018(6)
C3_50 0.071(5) 0.038(5) 0.070(6) 0.010(5) -0.027(5) -0.018(4)
F4_50 0.088(10) 0.065(9) 0.064(6) 0.022(6) -0.027(6) -0.022(9)
F5_50 0.073(7) 0.074(11) 0.092(11) 0.013(9) -0.031(8) -0.032(6)
F6_50 0.103(9) 0.035(5) 0.087(9) 0.013(6) -0.027(9) -0.014(5)
C4_50 0.056(4) 0.053(5) 0.074(6) 0.007(5) -0.017(4) 0.003(4)
F7_50 0.082(9) 0.060(10) 0.094(7) 0.024(7) -0.035(7) 0.009(9)
F8_50 0.089(9) 0.058(7) 0.080(7) 0.003(6) -0.001(7) 0.026(7)
F9_50 0.048(7) 0.075(7) 0.082(10) 0.024(7) 0.001(8) -0.002(6)
Tl1_52 0.03639(16) 0.02135(14) 0.03827(16) 0.00657(11) -0.01659(12)
-0.01346(11)
Al2_52 0.0235(10) 0.0226(10) 0.0307(11) 0.0039(8) -0.0138(8) -0.0045(8)
Al3_52 0.0306(13) 0.0286(14) 0.0214(12) 0.0020(9) -0.0123(10) -0.0106(11)
Al1_52 0.0289(10) 0.0331(12) 0.0232(9) 0.0020(8) -0.0105(8) -0.0084(9)
C1A_52 0.025(2) 0.034(2) 0.029(2) -0.0011(18) -0.0082(18) -0.0096(18)
C2A_52 0.026(2) 0.046(2) 0.026(2) -0.004(2) -0.0083(18) -0.0053(19)
C3A_52 0.030(2) 0.042(2) 0.028(2) 0.0033(18) -0.0079(18) -0.0023(17)
C4A_52 0.028(3) 0.0335(19) 0.025(2) 0.0009(16) -0.0030(18) -0.0074(17)
C5A_52 0.023(2) 0.036(2) 0.0238(18) 0.0022(18) -0.0073(17) -0.0111(19)
C10A_52 0.031(3) 0.056(4) 0.026(3) 0.001(3) -0.013(3) -0.009(3)
C9A_52 0.051(5) 0.041(3) 0.042(4) -0.009(3) 0.003(4) -0.019(3)
C8A_52 0.052(4) 0.061(4) 0.047(4) 0.015(3) -0.018(4) 0.009(3)
C7A_52 0.033(4) 0.084(5) 0.044(4) -0.018(4) -0.015(3) -0.014(4)
C6A_52 0.041(4) 0.034(2) 0.055(4) 0.002(3) -0.007(3) -0.014(3)
C1B_52 0.026(2) 0.023(2) 0.0297(18) 0.0029(16) -0.0159(15) -0.0008(18)
C2B_52 0.0232(19) 0.026(2) 0.0305(19) 0.0044(16) -0.0164(16) -0.0046(17)
C3B_52 0.024(2) 0.025(2) 0.0299(18) 0.0015(16) -0.0137(16) -0.0031(15)
C4B_52 0.025(2) 0.0226(18) 0.032(2) 0.0043(16) -0.0150(17) -0.0036(16)
C5B_52 0.026(2) 0.024(2) 0.0294(18) 0.0052(15) -0.0132(15) -0.0016(17)
C10B_52 0.035(3) 0.042(4) 0.035(2) 0.009(2) -0.008(2) -0.007(3)
C9B_52 0.040(4) 0.028(3) 0.053(4) 0.006(3) -0.022(3) -0.013(3)
C8B_52 0.047(4) 0.032(3) 0.032(2) -0.002(2) -0.008(2) -0.008(3)
C7B_52 0.033(3) 0.041(4) 0.043(4) 0.006(3) -0.015(3) -0.016(3)
C6B_52 0.040(4) 0.038(4) 0.037(3) -0.006(3) -0.018(3) -0.008(3)
C1C_52 0.045(2) 0.032(2) 0.030(3) 0.003(2) -0.024(2) -0.0108(17)
C2C_52 0.052(2) 0.044(2) 0.026(2) 0.009(2) -0.023(2) -0.0250(19)
C3C_52 0.036(2) 0.049(3) 0.022(2) 0.0008(19) -0.0115(19) -0.0173(18)
C4C_52 0.033(2) 0.031(2) 0.026(3) -0.0013(17) -0.014(2) -0.0078(16)
C5C_52 0.030(2) 0.032(2) 0.024(3) -0.002(2) -0.0117(19) -0.0101(16)
C10C_52 0.045(3) 0.072(5) 0.048(5) -0.001(4) -0.005(3) -0.035(4)
C9C_52 0.077(5) 0.028(2) 0.056(5) 0.000(3) -0.030(4) -0.003(3)
C8C_52 0.035(2) 0.109(7) 0.041(4) -0.018(4) -0.003(3) -0.019(3)
C7C_52 0.112(7) 0.077(5) 0.047(4) 0.033(4) -0.036(5) -0.063(5)
C6C_52 0.067(4) 0.045(3) 0.072(6) -0.006(4) -0.047(4) 0.008(3)
Tl1_13 0.039(2) 0.036(3) 0.032(3) 0.0016(19) -0.018(2) -0.013(2)
Al2_13 0.034(4) 0.020(3) 0.038(5) 0.002(4) -0.016(4) -0.010(4)
Al3_13 0.030(3) 0.022(3) 0.023(5) 0.002(4) -0.014(3) -0.011(3)
Al1_13 0.029(3) 0.031(4) 0.026(3) 0.002(3) -0.012(3) -0.008(2)
C1A_13 0.032(4) 0.037(3) 0.028(3) 0.000(3) -0.010(3) -0.007(3)
C2A_13 0.029(4) 0.038(3) 0.027(3) 0.001(3) -0.009(3) -0.007(3)
C3A_13 0.028(3) 0.038(3) 0.028(4) 0.001(3) -0.009(3) -0.008(3)
C4A_13 0.028(3) 0.040(3) 0.027(4) 0.000(3) -0.009(3) -0.006(3)
C5A_13 0.031(3) 0.039(3) 0.028(4) 0.001(3) -0.010(3) -0.005(3)
C10A_13 0.039(9) 0.040(4) 0.033(10) 0.004(6) -0.010(7) -0.002(5)
C9A_13 0.025(7) 0.051(10) 0.027(7) -0.001(8) -0.008(7) -0.008(8)
C8A_13 0.029(10) 0.038(4) 0.037(11) 0.001(5) -0.007(8) -0.010(5)
C7A_13 0.025(8) 0.043(9) 0.025(6) 0.004(7) -0.006(6) -0.009(7)
C6A_13 0.034(10) 0.039(6) 0.025(9) -0.001(7) -0.008(7) -0.009(7)
C1B_13 0.037(3) 0.021(4) 0.048(3) 0.006(3) -0.022(3) -0.013(3)
C2B_13 0.036(3) 0.022(4) 0.053(3) 0.009(3) -0.022(3) -0.015(3)
C3B_13 0.042(3) 0.024(4) 0.058(3) 0.011(4) -0.028(3) -0.016(3)
C4B_13 0.047(4) 0.024(4) 0.055(3) 0.008(4) -0.030(3) -0.016(3)
C5B_13 0.043(3) 0.022(3) 0.049(3) 0.005(3) -0.024(3) -0.012(3)
C10B_13 0.046(5) 0.021(8) 0.049(8) 0.005(9) -0.022(6) -0.010(6)
C9B_13 0.061(10) 0.032(11) 0.056(4) 0.010(6) -0.035(5) -0.027(9)
C8B_13 0.044(4) 0.031(11) 0.076(9) 0.018(10) -0.035(6) -0.019(5)
C7B_13 0.035(8) 0.024(11) 0.054(4) 0.010(6) -0.018(4) -0.018(8)
C6B_13 0.035(7) 0.024(11) 0.046(6) 0.008(7) -0.020(6) -0.015(8)
C1C_13 0.028(4) 0.024(3) 0.032(3) 0.004(3) -0.014(3) -0.006(3)
C2C_13 0.028(3) 0.026(3) 0.030(3) 0.003(3) -0.013(3) -0.006(3)
C3C_13 0.029(3) 0.026(4) 0.030(3) 0.004(3) -0.014(3) -0.007(3)
C4C_13 0.028(3) 0.025(4) 0.030(3) 0.004(3) -0.015(3) -0.005(3)
C5C_13 0.029(4) 0.025(4) 0.030(3) 0.005(3) -0.014(3) -0.005(3)
C10C_13 0.027(9) 0.029(11) 0.030(3) 0.008(4) -0.014(4) -0.001(8)
C9C_13 0.026(9) 0.023(8) 0.033(8) 0.004(7) -0.019(7) -0.001(7)
C8C_13 0.029(6) 0.031(9) 0.032(7) 0.007(7) -0.015(7) -0.009(7)
C7C_13 0.034(11) 0.029(9) 0.031(4) 0.001(5) -0.014(5) -0.005(8)
C6C_13 0.032(8) 0.024(5) 0.040(10) 0.008(7) -0.019(8) -0.008(6)
Tl1_14 0.02977(18) 0.03767(17) 0.03311(16) 0.00573(12) -0.00590(13)
-0.01146(13)
Al2_14 0.0334(12) 0.0233(9) 0.0361(12) 0.0076(8) -0.0187(10) -0.0073(9)
Al3_14 0.0314(13) 0.0254(12) 0.0333(11) 0.0042(9) -0.0164(10) -0.0113(10)
Al1_14 0.032(2) 0.0260(15) 0.0416(16) 0.0064(11) -0.0199(15) -0.0123(12)
C1A_14 0.040(2) 0.021(3) 0.042(2) 0.007(2) -0.0196(17) -0.0140(18)
C2A_14 0.050(2) 0.025(3) 0.055(2) 0.016(2) -0.0325(18) -0.022(2)
C3A_14 0.042(2) 0.025(2) 0.067(2) 0.016(2) -0.0313(19) -0.016(2)
C4A_14 0.034(2) 0.020(2) 0.058(2) 0.004(2) -0.0199(17) -0.0102(19)
C5A_14 0.034(2) 0.018(2) 0.044(2) 0.004(2) -0.0194(17) -0.0105(18)
C10A_14 0.041(4) 0.040(4) 0.043(3) 0.004(3) -0.022(3) -0.015(3)
C9A_14 0.048(4) 0.042(4) 0.066(3) -0.014(3) -0.010(3) -0.011(4)
C8A_14 0.051(3) 0.045(4) 0.118(7) 0.024(5) -0.053(4) -0.014(3)
C7A_14 0.088(6) 0.056(5) 0.060(3) 0.029(3) -0.046(3) -0.043(4)
C6A_14 0.043(2) 0.041(4) 0.050(4) 0.011(3) -0.007(2) -0.013(3)
C1B_14 0.034(2) 0.026(2) 0.040(2) 0.0071(17) -0.0208(17) -0.005(2)
C2B_14 0.029(2) 0.027(2) 0.041(2) 0.0118(16) -0.0176(18) -0.0046(19)
C3B_14 0.027(2) 0.0236(19) 0.044(2) 0.0097(18) -0.0218(19) -0.0041(18)
C4B_14 0.029(2) 0.029(2) 0.038(2) 0.0096(18) -0.0190(18) -0.0041(16)
C5B_14 0.030(2) 0.028(3) 0.043(2) 0.0103(19) -0.0196(19) -0.0078(19)
C10B_14 0.041(3) 0.046(4) 0.062(5) 0.014(4) -0.025(3) -0.020(3)
C9B_14 0.046(4) 0.051(5) 0.042(3) 0.002(3) -0.011(2) 0.000(3)
C8B_14 0.042(5) 0.025(3) 0.075(5) 0.004(3) -0.036(4) -0.005(3)
C7B_14 0.036(4) 0.056(5) 0.056(4) 0.028(3) -0.013(3) -0.010(3)
C6B_14 0.055(5) 0.045(4) 0.050(3) -0.006(3) -0.029(3) -0.003(4)
C1C_14 0.027(2) 0.028(2) 0.036(3) 0.004(2) -0.0160(17) -0.0107(15)
C2C_14 0.0279(18) 0.028(2) 0.034(3) 0.000(2) -0.0126(17) -0.0117(16)
C3C_14 0.029(2) 0.0284(19) 0.029(3) 0.0031(17) -0.0126(19) -0.0134(16)
C4C_14 0.029(2) 0.026(2) 0.031(2) 0.0037(16) -0.0120(18) -0.0108(15)
C5C_14 0.028(2) 0.028(2) 0.032(2) 0.0068(19) -0.0144(18) -0.0105(16)
C10C_14 0.037(4) 0.030(4) 0.043(3) 0.006(3) -0.004(3) -0.011(3)
C9C_14 0.029(3) 0.027(3) 0.052(4) 0.002(3) -0.011(3) -0.010(2)
C8C_14 0.034(4) 0.031(3) 0.037(4) 0.006(3) -0.011(3) -0.016(3)
C7C_14 0.029(2) 0.041(4) 0.048(4) -0.003(4) -0.008(2) -0.013(3)
C6C_14 0.036(4) 0.031(3) 0.048(4) 0.009(3) -0.021(3) -0.007(2)
Tl1_1 0.034(2) 0.043(2) 0.0466(17) 0.0094(16) -0.0171(14) -0.0190(14)
Al2_1 0.034(6) 0.023(5) 0.038(3) 0.008(4) -0.020(3) -0.014(4)
Al3_1 0.039(4) 0.058(6) 0.051(4) -0.004(4) -0.020(4) -0.020(4)
Al1_1 0.0334(12) 0.0233(9) 0.0361(12) 0.0076(8) -0.0187(10) -0.0073(9)
C1A_1 0.031(4) 0.026(2) 0.043(3) 0.011(3) -0.022(3) -0.004(3)
C2A_1 0.030(4) 0.028(3) 0.042(3) 0.012(2) -0.021(3) -0.006(3)
C3A_1 0.032(4) 0.029(4) 0.040(3) 0.010(3) -0.020(2) -0.006(3)
C4A_1 0.033(3) 0.028(3) 0.042(3) 0.010(3) -0.020(3) -0.007(3)
C5A_1 0.032(3) 0.028(3) 0.041(3) 0.010(3) -0.019(3) -0.005(2)
C10A_1 0.034(8) 0.038(10) 0.041(4) 0.010(5) -0.018(5) -0.002(6)
C9A_1 0.036(6) 0.033(7) 0.050(9) 0.013(7) -0.024(6) -0.011(6)
C8A_1 0.040(10) 0.031(9) 0.042(4) 0.007(6) -0.026(5) 0.000(8)
C7A_1 0.033(8) 0.040(9) 0.048(7) 0.020(6) -0.022(6) -0.010(7)
C6A_1 0.035(9) 0.021(5) 0.049(9) 0.013(7) -0.030(7) -0.001(6)
C1B_1 0.029(3) 0.028(3) 0.036(4) 0.006(3) -0.014(3) -0.011(3)
C2B_1 0.028(3) 0.028(4) 0.036(3) 0.005(3) -0.016(3) -0.011(3)
C3B_1 0.028(3) 0.029(4) 0.035(4) 0.003(3) -0.016(3) -0.012(3)
C4B_1 0.029(3) 0.029(4) 0.034(4) 0.002(3) -0.014(3) -0.012(3)
C5B_1 0.029(3) 0.028(3) 0.032(4) 0.002(3) -0.013(3) -0.012(3)
C10B_1 0.030(9) 0.028(4) 0.029(10) 0.001(6) -0.016(9) -0.014(5)
C9B_1 0.029(4) 0.030(10) 0.040(10) -0.001(9) -0.012(5) -0.013(5)
C8B_1 0.025(7) 0.031(6) 0.040(10) 0.006(7) -0.017(7) -0.012(5)
C7B_1 0.029(7) 0.027(8) 0.032(8) 0.002(7) -0.018(7) -0.013(7)
C6B_1 0.030(4) 0.028(8) 0.044(10) 0.015(7) -0.007(6) -0.010(5)
C1C_1 0.047(6) 0.098(5) 0.059(4) -0.012(4) -0.012(4) -0.033(5)
C2C_1 0.051(5) 0.079(4) 0.066(5) -0.018(4) -0.015(4) -0.023(4)
C3C_1 0.043(4) 0.077(5) 0.066(5) -0.010(5) -0.017(4) -0.023(4)
C4C_1 0.044(5) 0.083(5) 0.066(6) -0.004(5) -0.017(5) -0.029(5)
C5C_1 0.047(6) 0.099(5) 0.063(5) 0.001(4) -0.016(4) -0.038(5)
C10C_1 0.053(9) 0.122(7) 0.071(8) 0.020(6) -0.013(6) -0.037(7)
C9C_1 0.040(14) 0.082(8) 0.064(16) -0.002(10) -0.012(12) -0.030(10)
C8C_1 0.046(7) 0.072(9) 0.075(8) -0.013(7) -0.023(7) -0.016(7)
C7C_1 0.059(11) 0.076(5) 0.081(11) -0.024(6) -0.015(9) -0.022(5)
C6C_1 0.061(12) 0.117(12) 0.059(9) -0.019(9) -0.013(8) -0.042(10)
O1_2 0.079(4) 0.072(6) 0.054(5) 0.013(5) -0.034(4) -0.042(4)
C1_2 0.082(3) 0.074(4) 0.059(3) 0.010(3) -0.036(3) -0.041(3)
C2_2 0.086(5) 0.073(4) 0.066(5) 0.007(4) -0.032(4) -0.043(3)
F1_2 0.096(6) 0.080(8) 0.071(6) 0.011(7) -0.024(5) -0.035(6)
F2_2 0.102(7) 0.086(7) 0.076(8) 0.016(7) -0.046(6) -0.058(6)
F3_2 0.082(9) 0.068(8) 0.069(6) 0.008(6) -0.034(6) -0.046(7)
C3_2 0.081(4) 0.074(4) 0.065(4) 0.009(4) -0.034(3) -0.041(4)
F4_2 0.102(8) 0.075(5) 0.071(7) 0.005(5) -0.030(6) -0.043(5)
F5_2 0.080(8) 0.077(6) 0.070(6) 0.012(6) -0.032(5) -0.044(6)
F6_2 0.085(5) 0.103(8) 0.081(7) 0.012(6) -0.043(5) -0.046(6)
C4_2 0.091(4) 0.076(4) 0.057(3) 0.008(4) -0.037(3) -0.032(4)
F7_2 0.108(6) 0.077(4) 0.066(6) 0.008(4) -0.039(5) -0.028(4)
F8_2 0.096(7) 0.081(8) 0.067(6) 0.010(7) -0.047(6) -0.032(6)
F9_2 0.095(5) 0.082(8) 0.050(6) 0.010(7) -0.037(4) -0.036(5)
O1_3 0.056(4) 0.048(4) 0.093(4) 0.035(4) -0.031(4) -0.030(3)
C1_3 0.057(3) 0.051(3) 0.098(3) 0.037(3) -0.030(3) -0.031(2)
C2_3 0.058(4) 0.056(4) 0.096(3) 0.038(3) -0.029(3) -0.026(3)
F1_3 0.057(7) 0.057(4) 0.097(7) 0.038(4) -0.024(6) -0.025(5)
F2_3 0.056(6) 0.064(6) 0.098(6) 0.048(6) -0.033(5) -0.026(5)
F3_3 0.056(6) 0.070(8) 0.092(6) 0.037(6) -0.026(5) -0.027(5)
C3_3 0.057(3) 0.051(3) 0.098(4) 0.037(3) -0.028(3) -0.031(3)
F4_3 0.056(7) 0.057(6) 0.100(4) 0.033(4) -0.028(4) -0.030(6)
F5_3 0.055(5) 0.050(6) 0.096(6) 0.036(6) -0.027(5) -0.029(4)
F6_3 0.057(6) 0.050(5) 0.104(7) 0.036(6) -0.027(5) -0.031(5)
C4_3 0.057(3) 0.052(4) 0.109(4) 0.032(3) -0.032(3) -0.030(3)
F7_3 0.062(7) 0.054(5) 0.117(6) 0.030(5) -0.036(5) -0.031(5)
F8_3 0.061(4) 0.064(6) 0.116(5) 0.033(4) -0.026(4) -0.032(5)
F9_3 0.059(7) 0.053(5) 0.116(7) 0.034(5) -0.039(5) -0.032(5)
O1_15 0.037(5) 0.028(8) 0.025(8) -0.001(6) -0.011(5) -0.005(6)
C1_15 0.038(5) 0.045(5) 0.036(5) 0.000(4) -0.006(4) -0.004(4)
C2_15 0.057(7) 0.060(6) 0.054(6) -0.018(5) -0.004(5) 0.003(6)
F1_15 0.088(11) 0.046(6) 0.083(10) -0.017(7) -0.020(8) 0.007(8)
F2_15 0.079(10) 0.116(14) 0.053(9) -0.029(8) 0.015(8) -0.001(10)
F3_15 0.094(10) 0.084(12) 0.072(12) -0.031(10) -0.027(9) -0.014(9)
C3_15 0.064(7) 0.061(6) 0.048(7) 0.018(5) 0.007(6) -0.008(6)
F4_15 0.061(10) 0.048(6) 0.065(9) 0.024(6) 0.010(8) -0.014(7)
F5_15 0.091(14) 0.099(15) 0.051(9) 0.024(8) -0.010(9) -0.004(12)
F6_15 0.067(8) 0.077(13) 0.084(13) 0.016(10) 0.016(7) -0.016(8)
C4_15 0.042(6) 0.074(8) 0.061(7) 0.003(5) -0.020(5) -0.008(6)
F7_15 0.046(10) 0.090(9) 0.097(13) -0.011(8) -0.036(9) -0.018(8)
F8_15 0.038(6) 0.100(12) 0.089(11) 0.003(9) -0.017(6) -0.005(8)
F9_15 0.058(11) 0.088(11) 0.056(9) 0.012(9) -0.026(8) -0.003(10)
O1_51 0.056(5) 0.053(5) 0.046(3) 0.022(3) -0.020(3) -0.021(4)
C1_51 0.062(3) 0.056(3) 0.046(3) 0.022(3) -0.020(2) -0.021(2)
C2_51 0.064(4) 0.057(3) 0.055(3) 0.025(3) -0.020(3) -0.023(3)
F1_51 0.070(5) 0.067(6) 0.061(6) 0.023(6) -0.021(5) -0.031(4)
F2_51 0.072(7) 0.061(6) 0.059(4) 0.032(4) -0.025(4) -0.027(5)
F3_51 0.071(4) 0.057(4) 0.072(4) 0.012(4) -0.013(4) -0.027(4)
C3_51 0.073(4) 0.063(4) 0.047(4) 0.021(3) -0.024(3) -0.028(3)
F4_51 0.092(7) 0.061(4) 0.052(6) 0.018(5) -0.028(5) -0.033(4)
F5_51 0.071(4) 0.059(5) 0.061(6) 0.007(5) -0.025(4) -0.032(4)
F6_51 0.067(6) 0.089(7) 0.046(4) 0.023(4) -0.024(3) -0.028(5)
C4_51 0.066(3) 0.066(4) 0.053(4) 0.011(4) -0.018(3) -0.015(3)
F7_51 0.086(8) 0.066(4) 0.069(8) 0.003(5) -0.025(6) -0.015(4)
F8_51 0.063(6) 0.087(7) 0.053(4) 0.014(5) -0.015(3) -0.009(6)
F9_51 0.056(5) 0.068(7) 0.049(5) 0.019(6) -0.012(5) -0.019(5)
O1_53 0.055(4) 0.049(3) 0.091(5) 0.036(3) -0.030(4) -0.030(3)
C1_53 0.057(3) 0.050(3) 0.095(3) 0.036(3) -0.029(3) -0.030(2)
C2_53 0.056(3) 0.053(3) 0.105(4) 0.039(3) -0.031(3) -0.031(3)
F1_53 0.065(5) 0.059(6) 0.112(5) 0.040(4) -0.040(4) -0.033(5)
F2_53 0.057(6) 0.055(4) 0.115(7) 0.044(4) -0.031(6) -0.032(4)
F3_53 0.061(5) 0.057(4) 0.107(5) 0.037(4) -0.023(4) -0.034(4)
C3_53 0.056(3) 0.052(3) 0.096(3) 0.039(3) -0.029(3) -0.029(3)
F4_53 0.055(5) 0.054(6) 0.093(8) 0.037(7) -0.028(4) -0.029(5)
F5_53 0.061(5) 0.044(5) 0.094(3) 0.042(4) -0.027(4) -0.035(5)
F6_53 0.058(7) 0.051(3) 0.105(7) 0.038(4) -0.031(6) -0.027(4)
C4_53 0.064(3) 0.052(3) 0.101(3) 0.030(3) -0.029(3) -0.030(3)
F7_53 0.064(4) 0.055(7) 0.114(7) 0.028(6) -0.027(4) -0.023(4)
F8_53 0.080(6) 0.055(4) 0.114(7) 0.028(4) -0.030(6) -0.037(5)
F9_53 0.074(8) 0.041(7) 0.095(5) 0.018(5) -0.032(6) -0.029(6)
O1_54 0.023(5) 0.060(5) 0.054(4) -0.011(5) -0.019(4) -0.015(5)
C1_54 0.041(3) 0.067(3) 0.056(3) -0.012(3) -0.013(3) -0.012(3)
C2_54 0.038(3) 0.069(4) 0.061(4) -0.010(4) -0.010(3) -0.011(3)
F1_54 0.040(5) 0.082(7) 0.065(6) -0.007(6) -0.013(5) -0.013(5)
F2_54 0.047(7) 0.077(8) 0.061(4) -0.008(5) -0.010(4) -0.011(8)
F3_54 0.038(6) 0.069(4) 0.079(7) -0.010(4) -0.007(7) -0.011(4)
C3_54 0.047(4) 0.074(4) 0.055(4) -0.018(4) -0.015(3) -0.013(3)
F4_54 0.056(6) 0.078(7) 0.073(8) -0.015(7) -0.021(5) -0.021(5)
F5_54 0.033(7) 0.077(5) 0.036(7) -0.015(5) -0.005(6) -0.014(4)
F6_54 0.053(6) 0.082(7) 0.054(4) -0.015(6) -0.015(4) -0.001(6)
C4_54 0.050(5) 0.067(4) 0.058(5) -0.010(4) -0.009(4) -0.011(3)
F7_54 0.053(7) 0.069(8) 0.076(10) -0.006(9) -0.013(7) -0.013(6)
F8_54 0.053(7) 0.070(7) 0.057(6) -0.004(7) -0.009(5) -0.004(6)
F9_54 0.063(8) 0.076(9) 0.060(5) -0.005(5) -0.016(5) -0.014(7)
O1_55 0.041(4) 0.034(5) 0.069(5) -0.006(5) 0.006(4) -0.011(4)
C1_55 0.044(4) 0.048(4) 0.064(4) 0.005(4) 0.008(3) -0.004(4)
C2_55 0.079(7) 0.046(5) 0.052(5) 0.002(5) 0.019(6) 0.000(4)
F1_55 0.109(11) 0.079(8) 0.054(5) 0.014(5) 0.014(6) 0.015(7)
F2_55 0.106(9) 0.054(6) 0.059(6) 0.006(5) 0.016(7) 0.031(7)
F3_55 0.107(8) 0.041(6) 0.090(7) 0.000(5) 0.009(6) -0.020(6)
C3_55 0.054(5) 0.047(5) 0.066(4) 0.009(4) 0.005(4) -0.010(4)
F4_55 0.059(7) 0.045(4) 0.046(6) 0.003(4) 0.011(5) -0.009(4)
F5_55 0.065(7) 0.048(6) 0.080(7) 0.001(5) -0.003(6) -0.008(5)
F6_55 0.054(5) 0.076(10) 0.054(7) 0.008(6) 0.009(4) -0.012(4)
C4_55 0.037(5) 0.071(6) 0.078(5) -0.006(5) 0.009(5) -0.004(4)
F7_55 0.033(7) 0.069(6) 0.135(9) 0.000(7) -0.010(7) -0.013(5)
F8_55 0.042(5) 0.094(9) 0.081(8) 0.005(7) 0.002(5) 0.006(5)
F9_55 0.057(9) 0.121(11) 0.083(5) -0.030(6) 0.010(5) -0.019(8)
O1_56 0.054(5) 0.038(3) 0.050(5) 0.012(3) -0.020(4) -0.021(3)
C1_56 0.059(3) 0.039(3) 0.052(3) 0.011(2) -0.020(2) -0.023(2)
C2_56 0.062(3) 0.041(3) 0.051(3) 0.011(3) -0.020(3) -0.019(3)
F1_56 0.064(7) 0.049(8) 0.051(4) 0.010(5) -0.021(5) -0.020(6)
F2_56 0.065(6) 0.042(4) 0.055(6) 0.014(5) -0.018(5) -0.017(4)
F3_56 0.057(4) 0.043(6) 0.051(7) 0.016(7) -0.020(4) -0.016(5)
C3_56 0.066(4) 0.038(3) 0.051(3) 0.011(3) -0.019(3) -0.022(3)
F4_56 0.072(6) 0.041(5) 0.053(4) 0.009(5) -0.014(5) -0.025(5)
F5_56 0.067(4) 0.045(6) 0.051(6) 0.014(6) -0.020(4) -0.024(4)
F6_56 0.069(7) 0.040(5) 0.052(8) 0.011(4) -0.017(6) -0.025(5)
C4_56 0.060(3) 0.042(4) 0.060(4) 0.011(3) -0.023(3) -0.025(3)
F7_56 0.059(4) 0.048(8) 0.062(5) 0.013(5) -0.022(5) -0.023(6)
F8_56 0.066(7) 0.042(5) 0.067(6) 0.012(5) -0.029(5) -0.027(5)
F9_56 0.062(7) 0.043(6) 0.061(7) 0.012(6) -0.028(5) -0.028(6)
C1_57 0.026(8) 0.086(7) 0.028(7) -0.001(6) -0.002(6) -0.019(6)
C2_57 0.024(7) 0.076(6) 0.025(7) 0.006(6) 0.001(6) -0.017(6)
C3_57 0.020(8) 0.080(7) 0.022(7) 0.006(6) 0.002(6) -0.023(6)
C4_57 0.022(7) 0.079(7) 0.033(7) 0.011(6) 0.001(6) -0.021(6)
C5_57 0.026(7) 0.077(6) 0.037(7) -0.004(6) 0.002(6) -0.017(6)
C6_57 0.053(14) 0.085(8) 0.067(15) -0.021(10) 0.009(12) -0.027(10)
C7_57 0.037(13) 0.104(13) 0.058(12) 0.031(11) -0.007(10) -0.012(11)
C8_57 0.049(15) 0.120(16) 0.048(14) -0.016(14) -0.010(12) -0.038(14)
C9_57 0.047(17) 0.078(9) 0.071(18) 0.023(10) 0.004(14) -0.014(10)
C10_57 0.042(14) 0.13(2) 0.039(11) -0.004(13) -0.015(11) -0.021(16)
O1_58 0.015(5) 0.046(8) 0.039(6) -0.009(6) -0.013(5) -0.007(5)
C1_58 0.025(4) 0.065(5) 0.051(5) -0.009(4) -0.003(4) -0.003(4)
C2_58 0.037(6) 0.066(6) 0.049(6) -0.015(5) -0.008(5) 0.001(5)
F1_58 0.059(9) 0.119(11) 0.045(8) -0.006(7) -0.016(7) 0.004(8)
F2_58 0.053(9) 0.084(11) 0.068(11) -0.029(8) -0.003(7) 0.007(7)
F3_58 0.067(10) 0.076(10) 0.085(11) -0.011(8) -0.016(8) -0.022(8)
C3_58 0.020(5) 0.092(7) 0.055(6) -0.006(5) -0.007(5) -0.004(5)
F4_58 0.063(10) 0.099(10) 0.052(7) 0.011(7) -0.012(6) -0.045(8)
F5_58 0.018(8) 0.082(7) 0.035(9) -0.014(6) -0.004(7) 0.009(6)
F6_58 0.019(5) 0.132(14) 0.066(9) 0.016(9) -0.005(6) -0.005(7)
C4_58 0.036(5) 0.073(5) 0.059(6) -0.005(4) 0.003(4) -0.012(4)
F7_58 0.057(10) 0.077(11) 0.085(10) 0.009(8) -0.018(8) -0.026(8)
F8_58 0.051(9) 0.103(10) 0.058(7) -0.002(7) 0.008(6) -0.002(7)
F9_58 0.030(7) 0.068(8) 0.054(9) 0.001(7) 0.013(6) -0.019(6)
O1_59 0.045(7) 0.038(6) 0.047(5) -0.012(5) -0.003(6) -0.016(6)
C1_59 0.048(4) 0.038(4) 0.051(4) -0.014(3) -0.002(4) -0.019(3)
C2_59 0.053(5) 0.045(5) 0.066(6) -0.019(4) -0.009(5) -0.011(4)
F1_59 0.040(7) 0.060(9) 0.096(11) -0.034(7) -0.001(7) -0.009(6)
F2_59 0.071(10) 0.045(7) 0.073(8) -0.022(7) -0.016(8) -0.003(6)
F3_59 0.057(9) 0.052(10) 0.068(7) -0.013(6) -0.012(6) -0.004(7)
C3_59 0.059(5) 0.051(6) 0.063(6) -0.015(4) -0.011(5) -0.026(4)
F4_59 0.059(6) 0.074(9) 0.080(10) -0.012(7) -0.020(6) -0.026(6)
F5_59 0.084(9) 0.052(7) 0.086(8) -0.004(6) -0.024(7) -0.043(6)
F6_59 0.082(12) 0.080(11) 0.070(6) -0.032(7) -0.023(7) -0.023(9)
C4_59 0.073(6) 0.050(6) 0.053(5) -0.011(4) 0.006(4) -0.027(5)
F7_59 0.088(8) 0.070(10) 0.060(9) 0.009(7) -0.005(7) -0.039(7)
F8_59 0.087(9) 0.074(9) 0.060(8) -0.022(7) 0.016(7) -0.027(7)
F9_59 0.093(11) 0.063(8) 0.059(9) -0.008(6) 0.008(8) -0.047(8)
O1_60 0.040(7) 0.028(5) 0.050(9) 0.004(5) -0.014(7) -0.009(5)
C1_60 0.058(5) 0.031(4) 0.058(5) 0.009(4) -0.017(4) -0.009(4)
C2_60 0.072(6) 0.039(5) 0.065(5) 0.000(5) -0.021(4) -0.004(5)
F1_60 0.081(7) 0.077(10) 0.083(8) 0.003(8) 0.002(7) 0.003(9)
F2_60 0.100(12) 0.033(6) 0.090(12) -0.006(6) -0.029(11) -0.002(7)
F3_60 0.089(8) 0.061(10) 0.076(10) -0.005(9) -0.038(8) -0.004(8)
C3_60 0.064(6) 0.045(7) 0.066(6) 0.015(5) -0.017(5) -0.020(6)
F4_60 0.081(13) 0.082(10) 0.065(7) 0.002(8) 0.005(7) -0.053(10)
F5_60 0.072(8) 0.064(12) 0.098(12) 0.021(9) -0.030(8) -0.035(8)
F6_60 0.081(11) 0.065(8) 0.091(13) 0.039(8) -0.011(10) -0.014(8)
C4_60 0.057(5) 0.034(6) 0.068(6) 0.021(5) -0.021(5) -0.010(5)
F7_60 0.089(13) 0.035(11) 0.076(7) 0.022(7) -0.047(7) 0.002(10)
F8_60 0.080(11) 0.035(7) 0.089(12) 0.032(7) -0.035(10) -0.015(7)
F9_60 0.062(8) 0.053(11) 0.109(10) 0.041(9) -0.012(8) -0.014(8)
O1_61 0.068(4) 0.045(4) 0.033(4) 0.000(3) -0.024(3) -0.016(3)
C1_61 0.073(3) 0.050(3) 0.040(3) -0.001(2) -0.029(2) -0.018(2)
C2_61 0.078(4) 0.056(3) 0.052(3) 0.003(3) -0.036(3) -0.015(3)
F1_61 0.070(4) 0.075(6) 0.052(4) 0.017(5) -0.041(4) -0.007(4)
F2_61 0.095(7) 0.065(7) 0.056(4) 0.002(4) -0.045(4) -0.010(6)
F3_61 0.079(7) 0.054(4) 0.079(7) 0.006(5) -0.045(6) -0.013(5)
C3_61 0.080(4) 0.055(3) 0.043(3) -0.006(3) -0.027(3) -0.020(3)
F4_61 0.088(6) 0.056(4) 0.055(5) -0.004(4) -0.024(5) -0.013(4)
F5_61 0.080(5) 0.061(5) 0.037(5) -0.007(5) -0.027(4) -0.022(4)
F6_61 0.080(6) 0.062(7) 0.039(5) -0.009(5) -0.022(5) -0.026(5)
C4_61 0.078(4) 0.055(4) 0.048(4) -0.001(3) -0.027(3) -0.024(3)
F7_61 0.078(6) 0.055(6) 0.056(6) 0.008(4) -0.028(5) -0.032(5)
F8_61 0.083(7) 0.066(5) 0.054(6) -0.005(5) -0.026(5) -0.031(5)
F9_61 0.072(5) 0.068(6) 0.059(6) -0.008(5) -0.026(4) -0.029(4)
O1_62 0.055(4) 0.036(3) 0.045(4) 0.011(3) -0.022(3) -0.025(3)
C1_62 0.056(3) 0.036(2) 0.048(2) 0.011(2) -0.0210(19) -0.025(2)
C2_62 0.059(3) 0.040(3) 0.055(3) 0.009(3) -0.026(2) -0.025(2)
F1_62 0.062(5) 0.058(6) 0.053(3) 0.007(4) -0.028(3) -0.027(4)
F2_62 0.062(5) 0.049(5) 0.070(5) 0.018(5) -0.038(4) -0.032(4)
F3_62 0.061(4) 0.050(4) 0.066(5) 0.020(4) -0.027(4) -0.022(3)
C3_62 0.067(3) 0.039(3) 0.050(3) 0.009(3) -0.014(2) -0.028(2)
F4_62 0.072(6) 0.046(6) 0.046(4) 0.004(4) -0.012(4) -0.029(5)
F5_62 0.067(3) 0.047(5) 0.063(5) 0.012(4) -0.011(3) -0.024(3)
F6_62 0.063(6) 0.045(4) 0.058(5) 0.015(4) -0.014(4) -0.030(3)
C4_62 0.060(3) 0.039(3) 0.048(3) 0.015(3) -0.020(2) -0.021(2)
F7_62 0.069(5) 0.049(5) 0.052(4) 0.015(4) -0.026(3) -0.017(4)
F8_62 0.065(5) 0.040(3) 0.055(5) 0.007(4) -0.014(4) -0.022(3)
F9_62 0.056(4) 0.046(5) 0.050(4) 0.016(4) -0.018(3) -0.019(3)

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
Tl1 Al2 2.725(3) . ?
Tl1 Al3 2.771(3) . ?
Tl1 Al1 2.799(3) . ?
Tl2 Al4 2.742(3) . ?
Tl2 Al6 2.785(3) . ?
Tl2 Al5 2.790(3) . ?
Tl3 Al8 2.760(3) . ?
Tl3 Al7 2.760(3) . ?
Tl3 Al9 2.766(3) . ?
Al1 C2_9 2.170(9) . ?
Al1 C1_9 2.195(9) . ?
Al1 C3_9 2.203(10) . ?
Al1 C5_57 2.22(3) . ?
Al1 C5_9 2.233(9) . ?
Al1 C4_9 2.243(9) . ?
Al1 C1_57 2.28(3) . ?
Al1 C4_57 2.32(3) . ?
Al1 C2_57 2.40(2) . ?
Al1 C3_57 2.44(2) . ?
Al8 C5_11 2.201(7) . ?
Al8 C4_11 2.205(8) . ?
Al8 C2_11 2.230(6) . ?
Al8 C3_11 2.233(7) . ?
Al8 C1_11 2.234(7) . ?
Al9 C4_12 2.217(7) . ?
Al9 C5_12 2.231(7) . ?
Al9 C3_12 2.236(8) . ?
Al9 C2_12 2.238(7) . ?
Al9 C1_12 2.249(7) . ?
Al10 O1_46 1.614(12) . ?
Al10 O1_29 1.676(7) . ?
Al10 O1_28 1.703(9) . ?
Al10 O1_40 1.716(8) . ?
Al10 O1_43 1.715(15) . ?
Al10 O1_59 1.75(2) . ?
Al10 O1_45 1.756(10) . ?
Al10 O1_35 1.771(11) . ?
Al10 O1_30 1.799(19) . ?
Al11 O1_54 1.66(3) . ?
Al11 O1_26 1.694(14) . ?
Al11 O1_24 1.712(6) . ?
Al11 O1_25 1.714(5) . ?
Al11 O1_34 1.730(12) . ?
Al11 O1_33 1.740(16) . ?
Al11 O1_27 1.749(6) . ?
Al12 O1_56 1.49(3) . ?
Al12 O1_22 1.619(12) . ?
Al12 O1_2 1.65(3) . ?
Al12 O1_36 1.682(18) . ?
Al12 O1_20 1.705(8) . ?
Al12 O1_21 1.713(9) . ?
Al12 O1_23 1.727(16) . ?
Al12 O1_62 1.756(11) . ?
Al12 O1_55 1.796(11) . ?
Al13 O1_38 1.581(13) . ?
Al13 O1_49 1.605(15) . ?
Al13 O1_58 1.654(16) . ?
Al13 O1_44 1.677(16) . ?
Al13 O1_50 1.70(2) . ?
Al13 O1_60 1.71(3) . ?
Al13 O1_32 1.732(15) . ?
Al13 O1_31 1.767(9) . ?
Al13 O1_51 1.767(17) . ?
Al13 O1_39 1.809(14) . ?
Al13 O1_37 1.818(11) . ?
Al14 O1_48 1.641(14) . ?
Al14 O1_15 1.653(18) . ?
Al14 O1_53 1.67(3) . ?
Al14 O1_19 1.684(14) . ?
Al14 O1_16 1.699(10) . ?
Al14 O1_17 1.706(6) . ?
Al14 O1_61 1.72(3) . ?
Al14 O1_47 1.769(15) . ?
Al14 O1_18 1.775(10) . ?
Al14 O1_3 1.83(2) . ?
Al2 C4_7 2.282(7) . ?
Al2 C3_7 2.283(6) . ?
Al2 C5_7 2.295(7) . ?
Al2 C2_7 2.299(6) . ?
Al2 C1_7 2.311(6) . ?
Al3 C4_8 2.187(7) . ?
Al3 C5_8 2.220(7) . ?
Al3 C3_8 2.228(7) . ?
Al3 C1_8 2.253(7) . ?
Al3 C2_8 2.263(7) . ?
Al4 C3_4 2.241(6) . ?
Al4 C2_4 2.245(6) . ?
Al4 C1_4 2.254(6) . ?
Al4 C4_4 2.258(7) . ?
Al4 C5_4 2.263(7) . ?
Al5 C2_5 2.222(7) . ?
Al5 C3_5 2.229(7) . ?
Al5 C5_5 2.235(8) . ?
Al5 C4_5 2.236(8) . ?
Al5 C1_5 2.244(7) . ?
Al6 C3_6 2.203(7) . ?
Al6 C4_6 2.216(9) . ?
Al6 C2_6 2.223(7) . ?
Al6 C1_6 2.242(7) . ?
Al6 C5_6 2.247(7) . ?
Al7 C4_10 2.207(9) . ?
Al7 C2_10 2.211(7) . ?
Al7 C3_10 2.211(8) . ?
Al7 C1_10 2.222(8) . ?
Al7 C5_10 2.225(9) . ?
C1_4 C5_4 1.403(8) . ?
C1_4 C2_4 1.404(8) . ?
C1_4 C10_4 1.513(8) . ?
C2_4 C3_4 1.402(8) . ?
C2_4 C9_4 1.514(8) . ?
C3_4 C4_4 1.424(9) . ?
C3_4 C8_4 1.519(9) . ?
C4_4 C5_4 1.408(9) . ?
C4_4 C7_4 1.513(9) . ?
C5_4 C6_4 1.510(9) . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C1_5 C2_5 1.413(9) . ?
C1_5 C5_5 1.425(9) . ?
C1_5 C10_5 1.502(9) . ?
C2_5 C3_5 1.421(9) . ?
C2_5 C9_5 1.505(9) . ?
C3_5 C4_5 1.423(9) . ?
C3_5 C8_5 1.509(9) . ?
C4_5 C5_5 1.424(9) . ?
C4_5 C7_5 1.507(9) . ?
C5_5 C6_5 1.510(9) . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C1_6 C2_6 1.413(8) . ?
C1_6 C5_6 1.429(9) . ?
C1_6 C10_6 1.497(9) . ?
C2_6 C3_6 1.411(9) . ?
C2_6 C9_6 1.513(10) . ?
C3_6 C4_6 1.427(9) . ?
C3_6 C8_6 1.511(9) . ?
C4_6 C5_6 1.412(9) . ?
C4_6 C7_6 1.508(10) . ?
C5_6 C6_6 1.510(9) . ?
C6_6 H6A_6 0.9800 . ?
C6_6 H6B_6 0.9800 . ?
C6_6 H6C_6 0.9800 . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C1_7 C2_7 1.420(8) . ?
C1_7 C5_7 1.420(8) . ?
C1_7 C10_7 1.505(8) . ?
C2_7 C3_7 1.417(7) . ?
C2_7 C9_7 1.509(8) . ?
C3_7 C4_7 1.424(7) . ?
C3_7 C8_7 1.511(8) . ?
C4_7 C5_7 1.417(8) . ?
C4_7 C7_7 1.509(8) . ?
C5_7 C6_7 1.519(8) . ?
C6_7 H6A_7 0.9800 . ?
C6_7 H6B_7 0.9800 . ?
C6_7 H6C_7 0.9800 . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C10_7 H10A_7 0.9800 . ?
C10_7 H10B_7 0.9800 . ?
C10_7 H10C_7 0.9800 . ?
C1_8 C2_8 1.394(9) . ?
C1_8 C5_8 1.419(9) . ?
C1_8 C10_8 1.513(9) . ?
C2_8 C3_8 1.411(8) . ?
C2_8 C9_8 1.495(9) . ?
C3_8 C4_8 1.437(8) . ?
C3_8 C8_8 1.495(8) . ?
C4_8 C5_8 1.415(8) . ?
C4_8 C7_8 1.498(9) . ?
C5_8 C6_8 1.503(9) . ?
C6_8 H6A_8 0.9800 . ?
C6_8 H6B_8 0.9800 . ?
C6_8 H6C_8 0.9800 . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
C1_9 C5_9 1.416(10) . ?
C1_9 C2_9 1.420(10) . ?
C1_9 C10_9 1.509(10) . ?
C2_9 C3_9 1.423(10) . ?
C2_9 C9_9 1.508(11) . ?
C3_9 C4_9 1.401(10) . ?
C3_9 C8_9 1.514(10) . ?
C4_9 C5_9 1.414(9) . ?
C4_9 C7_9 1.518(10) . ?
C5_9 C6_9 1.499(10) . ?
C6_9 H6A_9 0.9800 . ?
C6_9 H6B_9 0.9800 . ?
C6_9 H6C_9 0.9800 . ?
C7_9 H7A_9 0.9800 . ?
C7_9 H7B_9 0.9800 . ?
C7_9 H7C_9 0.9800 . ?
C8_9 H8A_9 0.9800 . ?
C8_9 H8B_9 0.9800 . ?
C8_9 H8C_9 0.9800 . ?
C9_9 H9A_9 0.9800 . ?
C9_9 H9B_9 0.9800 . ?
C9_9 H9C_9 0.9800 . ?
C10_9 H10A_9 0.9800 . ?
C10_9 H10B_9 0.9800 . ?
C10_9 H10C_9 0.9800 . ?
C1_10 C5_10 1.402(9) . ?
C1_10 C2_10 1.406(9) . ?
C1_10 C10_10 1.505(10) . ?
C2_10 C3_10 1.421(9) . ?
C2_10 C9_10 1.511(9) . ?
C3_10 C4_10 1.427(10) . ?
C3_10 C8_10 1.490(10) . ?
C4_10 C5_10 1.416(10) . ?
C4_10 C7_10 1.506(10) . ?
C5_10 C6_10 1.513(10) . ?
C6_10 H6A_10 0.9800 . ?
C6_10 H6B_10 0.9800 . ?
C6_10 H6C_10 0.9800 . ?
C7_10 H7A_10 0.9800 . ?
C7_10 H7B_10 0.9800 . ?
C7_10 H7C_10 0.9800 . ?
C8_10 H8A_10 0.9800 . ?
C8_10 H8B_10 0.9800 . ?
C8_10 H8C_10 0.9800 . ?
C9_10 H9A_10 0.9800 . ?
C9_10 H9B_10 0.9800 . ?
C9_10 H9C_10 0.9800 . ?
C10_10 H10A_10 0.9800 . ?
C10_10 H10B_10 0.9800 . ?
C10_10 H10C_10 0.9800 . ?
C1_11 C2_11 1.403(8) . ?
C1_11 C5_11 1.435(9) . ?
C1_11 C10_11 1.504(9) . ?
C2_11 C3_11 1.413(8) . ?
C2_11 C9_11 1.503(8) . ?
C3_11 C4_11 1.405(8) . ?
C3_11 C8_11 1.511(9) . ?
C4_11 C5_11 1.421(9) . ?
C4_11 C7_11 1.517(9) . ?
C5_11 C6_11 1.507(9) . ?
C6_11 H6A_11 0.9800 . ?
C6_11 H6B_11 0.9800 . ?
C6_11 H6C_11 0.9800 . ?
C7_11 H7A_11 0.9800 . ?
C7_11 H7B_11 0.9800 . ?
C7_11 H7C_11 0.9800 . ?
C8_11 H8A_11 0.9800 . ?
C8_11 H8B_11 0.9800 . ?
C8_11 H8C_11 0.9800 . ?
C9_11 H9A_11 0.9800 . ?
C9_11 H9B_11 0.9800 . ?
C9_11 H9C_11 0.9800 . ?
C10_11 H10A_11 0.9800 . ?
C10_11 H10B_11 0.9800 . ?
C10_11 H10C_11 0.9800 . ?
C1_12 C2_12 1.413(9) . ?
C1_12 C5_12 1.416(8) . ?
C1_12 C10_12 1.506(10) . ?
C2_12 C3_12 1.414(9) . ?
C2_12 C9_12 1.508(9) . ?
C3_12 C4_12 1.429(9) . ?
C3_12 C8_12 1.512(10) . ?
C4_12 C5_12 1.429(9) . ?
C4_12 C7_12 1.503(9) . ?
C5_12 C6_12 1.510(9) . ?
C6_12 H6A_12 0.9800 . ?
C6_12 H6B_12 0.9800 . ?
C6_12 H6C_12 0.9800 . ?
C7_12 H7A_12 0.9800 . ?
C7_12 H7B_12 0.9800 . ?
C7_12 H7C_12 0.9800 . ?
C8_12 H8A_12 0.9800 . ?
C8_12 H8B_12 0.9800 . ?
C8_12 H8C_12 0.9800 . ?
C9_12 H9A_12 0.9800 . ?
C9_12 H9B_12 0.9800 . ?
C9_12 H9C_12 0.9800 . ?
C10_12 H10A_12 0.9800 . ?
C10_12 H10B_12 0.9800 . ?
C10_12 H10C_12 0.9800 . ?
O1_16 C1_16 1.348(10) . ?
C1_16 C2_16 1.543(11) . ?
C1_16 C4_16 1.548(11) . ?
C1_16 C3_16 1.562(11) . ?
C2_16 F3_16 1.326(10) . ?
C2_16 F1_16 1.344(11) . ?
C2_16 F2_16 1.354(11) . ?
C3_16 F4_16 1.320(11) . ?
C3_16 F6_16 1.327(10) . ?
C3_16 F5_16 1.344(11) . ?
C4_16 F9_16 1.275(11) . ?
C4_16 F8_16 1.343(10) . ?
C4_16 F7_16 1.377(11) . ?
O1_17 C1_17 1.351(8) . ?
C1_17 C4_17 1.533(10) . ?
C1_17 C2_17 1.541(9) . ?
C1_17 C3_17 1.569(10) . ?
C2_17 F3_17 1.304(10) . ?
C2_17 F2_17 1.320(10) . ?
C2_17 F1_17 1.349(10) . ?
C3_17 F4_17 1.307(10) . ?
C3_17 F5_17 1.332(10) . ?
C3_17 F6_17 1.339(10) . ?
C4_17 F7_17 1.325(11) . ?
C4_17 F9_17 1.337(10) . ?
C4_17 F8_17 1.341(10) . ?
O1_18 C1_18 1.349(10) . ?
C1_18 C4_18 1.542(11) . ?
C1_18 C2_18 1.549(11) . ?
C1_18 C3_18 1.595(11) . ?
C2_18 F1_18 1.325(11) . ?
C2_18 F2_18 1.327(11) . ?
C2_18 F3_18 1.331(11) . ?
C3_18 F5_18 1.313(11) . ?
C3_18 F4_18 1.324(11) . ?
C3_18 F6_18 1.338(11) . ?
C4_18 F7_18 1.314(11) . ?
C4_18 F8_18 1.331(11) . ?
C4_18 F9_18 1.338(11) . ?
O1_19 C1_19 1.361(11) . ?
C1_19 C2_19 1.550(11) . ?
C1_19 C3_19 1.557(11) . ?
C1_19 C4_19 1.568(12) . ?
C2_19 F2_19 1.328(12) . ?
C2_19 F1_19 1.331(12) . ?
C2_19 F3_19 1.345(12) . ?
C3_19 F5_19 1.307(12) . ?
C3_19 F4_19 1.308(12) . ?
C3_19 F6_19 1.319(11) . ?
C4_19 F7_19 1.322(12) . ?
C4_19 F8_19 1.325(12) . ?
C4_19 F9_19 1.338(12) . ?
O1_20 C1_20 1.346(9) . ?
C1_20 C3_20 1.543(10) . ?
C1_20 C4_20 1.550(10) . ?
C1_20 C2_20 1.552(10) . ?
C2_20 F3_20 1.317(10) . ?
C2_20 F1_20 1.324(10) . ?
C2_20 F2_20 1.326(9) . ?
C3_20 F6_20 1.299(11) . ?
C3_20 F5_20 1.301(10) . ?
C3_20 F4_20 1.322(10) . ?
C4_20 F9_20 1.314(10) . ?
C4_20 F8_20 1.318(9) . ?
C4_20 F7_20 1.332(10) . ?
O1_21 C1_21 1.363(11) . ?
C1_21 C3_21 1.542(11) . ?
C1_21 C4_21 1.542(11) . ?
C1_21 C2_21 1.569(11) . ?
C2_21 F1_21 1.321(12) . ?
C2_21 F2_21 1.329(11) . ?
C2_21 F3_21 1.343(12) . ?
C3_21 F4_21 1.313(11) . ?
C3_21 F5_21 1.314(11) . ?
C3_21 F6_21 1.336(11) . ?
C4_21 F9_21 1.324(11) . ?
C4_21 F7_21 1.330(11) . ?
C4_21 F8_21 1.344(11) . ?
O1_22 C1_22 1.348(12) . ?
C1_22 C3_22 1.543(12) . ?
C1_22 C2_22 1.547(11) . ?
C1_22 C4_22 1.555(12) . ?
C2_22 F2_22 1.320(11) . ?
C2_22 F1_22 1.325(12) . ?
C2_22 F3_22 1.328(11) . ?
C3_22 F4_22 1.326(12) . ?
C3_22 F6_22 1.335(12) . ?
C3_22 F5_22 1.343(12) . ?
C4_22 F8_22 1.309(12) . ?
C4_22 F9_22 1.330(12) . ?
C4_22 F7_22 1.338(12) . ?
O1_23 C1_23 1.349(11) . ?
C1_23 C2_23 1.553(11) . ?
C1_23 C4_23 1.554(11) . ?
C1_23 C3_23 1.558(11) . ?
C2_23 F3_23 1.325(12) . ?
C2_23 F2_23 1.326(11) . ?
C2_23 F1_23 1.334(11) . ?
C3_23 F6_23 1.317(10) . ?
C3_23 F5_23 1.321(11) . ?
C3_23 F4_23 1.335(11) . ?
C4_23 F9_23 1.309(11) . ?
C4_23 F7_23 1.322(12) . ?
C4_23 F8_23 1.328(11) . ?
O1_24 C1_24 1.348(8) . ?
C1_24 C3_24 1.548(9) . ?
C1_24 C4_24 1.553(9) . ?
C1_24 C2_24 1.557(9) . ?
C2_24 F1_24 1.317(8) . ?
C2_24 F3_24 1.323(9) . ?
C2_24 F2_24 1.344(8) . ?
C3_24 F6_24 1.313(9) . ?
C3_24 F4_24 1.314(9) . ?
C3_24 F5_24 1.356(9) . ?
C4_24 F9_24 1.302(9) . ?
C4_24 F8_24 1.336(9) . ?
C4_24 F7_24 1.353(9) . ?
O1_25 C1_25 1.366(7) . ?
C1_25 C4_25 1.543(8) . ?
C1_25 C2_25 1.547(9) . ?
C1_25 C3_25 1.549(9) . ?
C2_25 F3_25 1.304(8) . ?
C2_25 F1_25 1.330(8) . ?
C2_25 F2_25 1.358(8) . ?
C3_25 F4_25 1.320(8) . ?
C3_25 F6_25 1.324(8) . ?
C3_25 F5_25 1.353(8) . ?
C4_25 F9_25 1.314(8) . ?
C4_25 F7_25 1.327(9) . ?
C4_25 F8_25 1.333(8) . ?
O1_26 C1_26 1.359(11) . ?
C1_26 C4_26 1.542(11) . ?
C1_26 C3_26 1.556(11) . ?
C1_26 C2_26 1.556(11) . ?
C2_26 F3_26 1.320(11) . ?
C2_26 F1_26 1.328(11) . ?
C2_26 F2_26 1.331(11) . ?
C3_26 F6_26 1.317(11) . ?
C3_26 F5_26 1.328(11) . ?
C3_26 F4_26 1.341(11) . ?
C4_26 F7_26 1.325(11) . ?
C4_26 F9_26 1.333(11) . ?
C4_26 F8_26 1.346(11) . ?
O1_27 C1_27 1.364(9) . ?
C1_27 C2_27 1.535(10) . ?
C1_27 C3_27 1.552(10) . ?
C1_27 C4_27 1.553(10) . ?
C2_27 F3_27 1.325(10) . ?
C2_27 F2_27 1.330(10) . ?
C2_27 F1_27 1.338(10) . ?
C3_27 F4_27 1.304(10) . ?
C3_27 F6_27 1.331(10) . ?
C3_27 F5_27 1.335(10) . ?
C4_27 F9_27 1.322(10) . ?
C4_27 F8_27 1.330(10) . ?
C4_27 F7_27 1.343(11) . ?
O1_28 C1_28 1.340(10) . ?
C1_28 C4_28 1.548(10) . ?
C1_28 C3_28 1.552(10) . ?
C1_28 C2_28 1.570(10) . ?
C2_28 F1_28 1.316(11) . ?
C2_28 F2_28 1.318(10) . ?
C2_28 F3_28 1.330(10) . ?
C3_28 F4_28 1.336(10) . ?
C3_28 F5_28 1.335(11) . ?
C3_28 F6_28 1.337(10) . ?
C4_28 F9_28 1.317(11) . ?
C4_28 F7_28 1.327(10) . ?
C4_28 F8_28 1.341(10) . ?
O1_29 C1_29 1.361(10) . ?
C1_29 C4_29 1.537(10) . ?
C1_29 C2_29 1.551(10) . ?
C1_29 C3_29 1.553(10) . ?
C2_29 F3_29 1.324(10) . ?
C2_29 F2_29 1.334(11) . ?
C2_29 F1_29 1.335(10) . ?
C3_29 F4_29 1.311(10) . ?
C3_29 F5_29 1.322(10) . ?
C3_29 F6_29 1.331(10) . ?
C4_29 F9_29 1.326(10) . ?
C4_29 F8_29 1.328(10) . ?
C4_29 F7_29 1.329(11) . ?
O1_30 C1_30 1.356(12) . ?
C1_30 C4_30 1.548(12) . ?
C1_30 C2_30 1.549(12) . ?
C1_30 C3_30 1.551(12) . ?
C2_30 F1_30 1.329(13) . ?
C2_30 F2_30 1.328(13) . ?
C2_30 F3_30 1.329(13) . ?
C3_30 F5_30 1.324(12) . ?
C3_30 F4_30 1.335(13) . ?
C3_30 F6_30 1.338(13) . ?
C4_30 F9_30 1.329(12) . ?
C4_30 F8_30 1.332(12) . ?
C4_30 F7_30 1.341(12) . ?
O1_31 C1_31 1.337(10) . ?
C1_31 C2_31 1.533(11) . ?
C1_31 C4_31 1.552(11) . ?
C1_31 C3_31 1.577(11) . ?
C2_31 F1_31 1.288(11) . ?
C2_31 F3_31 1.324(11) . ?
C2_31 F2_31 1.360(10) . ?
C3_31 F5_31 1.291(11) . ?
C3_31 F6_31 1.328(11) . ?
C3_31 F4_31 1.340(11) . ?
C4_31 F9_31 1.297(11) . ?
C4_31 F7_31 1.317(11) . ?
C4_31 F8_31 1.330(10) . ?
O1_32 C1_32 1.348(12) . ?
C1_32 C3_32 1.543(11) . ?
C1_32 C2_32 1.559(11) . ?
C1_32 C4_32 1.563(11) . ?
C2_32 F3_32 1.328(12) . ?
C2_32 F1_32 1.336(12) . ?
C2_32 F2_32 1.341(11) . ?
C3_32 F6_32 1.330(12) . ?
C3_32 F4_32 1.337(11) . ?
C3_32 F5_32 1.351(12) . ?
C4_32 F8_32 1.309(12) . ?
C4_32 F9_32 1.320(12) . ?
C4_32 F7_32 1.364(12) . ?
O1_33 C1_33 1.355(11) . ?
C1_33 C4_33 1.540(11) . ?
C1_33 C2_33 1.551(11) . ?
C1_33 C3_33 1.555(11) . ?
C2_33 F2_33 1.318(12) . ?
C2_33 F3_33 1.324(12) . ?
C2_33 F1_33 1.327(12) . ?
C3_33 F5_33 1.306(12) . ?
C3_33 F6_33 1.314(12) . ?
C3_33 F4_33 1.349(12) . ?
F5_33 F4_54 1.42(3) . ?
C4_33 F7_33 1.319(12) . ?
C4_33 F9_33 1.325(12) . ?
C4_33 F8_33 1.346(12) . ?
O1_34 C1_34 1.352(12) . ?
C1_34 C4_34 1.547(12) . ?
C1_34 C3_34 1.553(12) . ?
C1_34 C2_34 1.553(12) . ?
C2_34 F2_34 1.320(13) . ?
C2_34 F3_34 1.323(13) . ?
C2_34 F1_34 1.327(13) . ?
C3_34 F5_34 1.322(13) . ?
C3_34 F6_34 1.323(13) . ?
C3_34 F4_34 1.324(13) . ?
C4_34 F8_34 1.331(13) . ?
C4_34 F9_34 1.335(13) . ?
C4_34 F7_34 1.338(13) . ?
O1_35 C1_35 1.368(12) . ?
C1_35 C2_35 1.551(12) . ?
C1_35 C4_35 1.552(12) . ?
C1_35 C3_35 1.555(12) . ?
C2_35 F1_35 1.327(13) . ?
C2_35 F2_35 1.328(12) . ?
C2_35 F3_35 1.334(12) . ?
C3_35 F4_35 1.327(12) . ?
C3_35 F5_35 1.330(13) . ?
C3_35 F6_35 1.341(12) . ?
C4_35 F7_35 1.322(12) . ?
C4_35 F9_35 1.334(12) . ?
C4_35 F8_35 1.338(12) . ?
O1_36 C1_36 1.351(12) . ?
C1_36 C3_36 1.544(12) . ?
C1_36 C2_36 1.553(12) . ?
C1_36 C4_36 1.564(11) . ?
C2_36 F2_36 1.322(11) . ?
C2_36 F1_36 1.329(12) . ?
C2_36 F3_36 1.339(12) . ?
C3_36 F4_36 1.323(12) . ?
C3_36 F6_36 1.327(11) . ?
C3_36 F5_36 1.341(12) . ?
C4_36 F9_36 1.320(12) . ?
C4_36 F7_36 1.325(12) . ?
C4_36 F8_36 1.327(12) . ?
O1_37 C1_37 1.373(11) . ?
C1_37 C2_37 1.534(11) . ?
C1_37 C3_37 1.543(11) . ?
C1_37 C4_37 1.547(11) . ?
C2_37 F3_37 1.340(12) . ?
C2_37 F1_37 1.345(12) . ?
C2_37 F2_37 1.352(12) . ?
C3_37 F5_37 1.319(12) . ?
C3_37 F4_37 1.324(12) . ?
C3_37 F6_37 1.344(11) . ?
C4_37 F8_37 1.317(12) . ?
C4_37 F9_37 1.343(12) . ?
C4_37 F7_37 1.350(12) . ?
O1_38 C1_38 1.348(12) . ?
C1_38 C2_38 1.550(12) . ?
C1_38 C4_38 1.551(12) . ?
C1_38 C3_38 1.553(12) . ?
C2_38 F2_38 1.326(12) . ?
C2_38 F3_38 1.333(12) . ?
C2_38 F1_38 1.338(12) . ?
C3_38 F6_38 1.330(12) . ?
C3_38 F4_38 1.333(12) . ?
C3_38 F5_38 1.343(12) . ?
C4_38 F8_38 1.314(12) . ?
C4_38 F9_38 1.331(12) . ?
C4_38 F7_38 1.343(13) . ?
O1_39 C1_39 1.352(12) . ?
C1_39 C2_39 1.535(12) . ?
C1_39 C3_39 1.549(12) . ?
C1_39 C4_39 1.550(12) . ?
C2_39 F3_39 1.312(13) . ?
C2_39 F1_39 1.324(13) . ?
C2_39 F2_39 1.326(12) . ?
C3_39 F4_39 1.313(13) . ?
C3_39 F6_39 1.326(12) . ?
C3_39 F5_39 1.327(13) . ?
C4_39 F8_39 1.296(13) . ?
C4_39 F9_39 1.321(13) . ?
C4_39 F7_39 1.328(13) . ?
O1_40 C1_40 1.353(10) . ?
C1_40 C2_40 1.540(11) . ?
C1_40 C4_40 1.548(11) . ?
C1_40 C3_40 1.572(11) . ?
C2_40 F3_40 1.298(11) . ?
C2_40 F2_40 1.327(10) . ?
C2_40 F1_40 1.351(12) . ?
C3_40 F4_40 1.291(12) . ?
C3_40 F6_40 1.339(11) . ?
C3_40 F5_40 1.364(12) . ?
C4_40 F9_40 1.321(11) . ?
C4_40 F8_40 1.335(11) . ?
C4_40 F7_40 1.351(12) . ?
C1_41 F1_41 1.334(10) . ?
C1_41 C6_41 1.369(10) . ?
C1_41 C2_41 1.379(10) . ?
C2_41 F2_41 1.333(10) . ?
C2_41 C3_41 1.369(10) . ?
C3_41 C4_41 1.381(10) . ?
C3_41 H3_41 0.9500 . ?
C4_41 C5_41 1.378(10) . ?
C4_41 H4_41 0.9500 . ?
C5_41 C6_41 1.384(10) . ?
C5_41 H5_41 0.9500 . ?
C6_41 H6_41 0.9500 . ?
C1_42 F1_42 1.324(12) . ?
C1_42 C6_42 1.371(12) . ?
C1_42 C2_42 1.398(12) . ?
C2_42 F2_42 1.343(12) . ?
C2_42 C3_42 1.344(12) . ?
C3_42 C4_42 1.380(12) . ?
C3_42 H3_42 0.9500 . ?
C4_42 C5_42 1.395(12) . ?
C4_42 H4_42 0.9500 . ?
C5_42 C6_42 1.368(12) . ?
C5_42 H5_42 0.9500 . ?
C6_42 H6_42 0.9500 . ?
O1_43 C1_43 1.343(13) . ?
C1_43 C4_43 1.544(12) . ?
C1_43 C3_43 1.552(12) . ?
C1_43 C2_43 1.553(12) . ?
C2_43 F3_43 1.310(13) . ?
C2_43 F1_43 1.317(13) . ?
C2_43 F2_43 1.325(13) . ?
C3_43 F6_43 1.323(12) . ?
C3_43 F4_43 1.327(13) . ?
C3_43 F5_43 1.334(13) . ?
C4_43 F9_43 1.307(12) . ?
C4_43 F8_43 1.315(13) . ?
C4_43 F7_43 1.327(13) . ?
O1_44 C1_44 1.341(13) . ?
C1_44 C2_44 1.536(12) . ?
C1_44 C4_44 1.547(12) . ?
C1_44 C3_44 1.578(12) . ?
C2_44 F1_44 1.312(13) . ?
C2_44 F3_44 1.338(13) . ?
C2_44 F2_44 1.345(12) . ?
C3_44 F6_44 1.306(13) . ?
C3_44 F5_44 1.315(13) . ?
C3_44 F4_44 1.354(13) . ?
C4_44 F9_44 1.304(12) . ?
C4_44 F8_44 1.332(12) . ?
C4_44 F7_44 1.341(13) . ?
O1_45 C1_45 1.349(11) . ?
C1_45 C2_45 1.538(11) . ?
C1_45 C3_45 1.550(12) . ?
C1_45 C4_45 1.552(12) . ?
C2_45 F2_45 1.283(12) . ?
C2_45 F1_45 1.313(13) . ?
C2_45 F3_45 1.326(12) . ?
C3_45 F4_45 1.303(12) . ?
C3_45 F6_45 1.306(12) . ?
C3_45 F5_45 1.349(12) . ?
C4_45 F9_45 1.306(12) . ?
C4_45 F7_45 1.334(12) . ?
C4_45 F8_45 1.343(12) . ?
O1_46 C1_46 1.366(12) . ?
C1_46 C4_46 1.547(12) . ?
C1_46 C3_46 1.550(12) . ?
C1_46 C2_46 1.556(12) . ?
C2_46 F1_46 1.319(13) . ?
C2_46 F3_46 1.322(13) . ?
C2_46 F2_46 1.338(12) . ?
C3_46 F6_46 1.325(13) . ?
C3_46 F5_46 1.336(13) . ?
C3_46 F4_46 1.345(13) . ?
C4_46 F9_46 1.326(13) . ?
C4_46 F8_46 1.329(13) . ?
C4_46 F7_46 1.331(13) . ?
O1_47 C1_47 1.333(12) . ?
C1_47 C4_47 1.552(12) . ?
C1_47 C3_47 1.555(12) . ?
C1_47 C2_47 1.565(12) . ?
C2_47 F2_47 1.310(13) . ?
C2_47 F1_47 1.320(13) . ?
C2_47 F3_47 1.336(13) . ?
C3_47 F4_47 1.320(13) . ?
C3_47 F6_47 1.321(13) . ?
C3_47 F5_47 1.332(13) . ?
C4_47 F8_47 1.327(13) . ?
C4_47 F7_47 1.338(13) . ?
C4_47 F9_47 1.338(13) . ?
O1_48 C1_48 1.345(12) . ?
C1_48 C2_48 1.542(11) . ?
C1_48 C3_48 1.543(12) . ?
C1_48 C4_48 1.559(12) . ?
C2_48 F3_48 1.308(12) . ?
C2_48 F1_48 1.331(12) . ?
C2_48 F2_48 1.342(12) . ?
C3_48 F4_48 1.312(12) . ?
C3_48 F6_48 1.327(12) . ?
C3_48 F5_48 1.342(12) . ?
C4_48 F8_48 1.315(12) . ?
C4_48 F9_48 1.332(12) . ?
C4_48 F7_48 1.345(12) . ?
O1_49 C1_49 1.332(12) . ?
C1_49 C3_49 1.547(12) . ?
C1_49 C2_49 1.551(12) . ?
C1_49 C4_49 1.553(12) . ?
C2_49 F1_49 1.314(13) . ?
C2_49 F2_49 1.314(13) . ?
C2_49 F3_49 1.356(13) . ?
C3_49 F6_49 1.304(13) . ?
C3_49 F4_49 1.324(13) . ?
C3_49 F5_49 1.331(13) . ?
C4_49 F7_49 1.295(13) . ?
C4_49 F8_49 1.297(13) . ?
C4_49 F9_49 1.337(13) . ?
O1_50 C1_50 1.343(13) . ?
C1_50 C3_50 1.552(12) . ?
C1_50 C4_50 1.553(12) . ?
C1_50 C2_50 1.558(12) . ?
C2_50 F2_50 1.323(13) . ?
C2_50 F3_50 1.325(13) . ?
C2_50 F1_50 1.344(13) . ?
C3_50 F6_50 1.332(13) . ?
C3_50 F4_50 1.333(13) . ?
C3_50 F5_50 1.349(13) . ?
C4_50 F8_50 1.298(13) . ?
C4_50 F9_50 1.327(13) . ?
C4_50 F7_50 1.363(13) . ?
Tl1_52 Al3_52 2.769(3) . ?
Tl1_52 Al2_52 2.788(3) . ?
Tl1_52 Al1_52 2.789(3) . ?
Al2_52 C5B_52 2.209(6) . ?
Al2_52 C1B_52 2.224(6) . ?
Al2_52 C4B_52 2.224(6) . ?
Al2_52 C2B_52 2.240(6) . ?
Al2_52 C3B_52 2.239(6) . ?
Al3_52 C5C_52 2.225(6) . ?
Al3_52 C4C_52 2.229(6) . ?
Al3_52 C2C_52 2.232(6) . ?
Al3_52 C1C_52 2.235(6) . ?
Al3_52 C3C_52 2.244(7) . ?
Al1_52 C1A_52 2.236(6) . ?
Al1_52 C2A_52 2.240(7) . ?
Al1_52 C3A_52 2.249(7) . ?
Al1_52 C5A_52 2.251(6) . ?
Al1_52 C4A_52 2.265(6) . ?
C1A_52 C5A_52 1.418(8) . ?
C1A_52 C2A_52 1.424(8) . ?
C1A_52 C6A_52 1.508(8) . ?
C2A_52 C3A_52 1.413(8) . ?
C2A_52 C7A_52 1.509(8) . ?
C3A_52 C4A_52 1.419(8) . ?
C3A_52 C8A_52 1.512(8) . ?
C4A_52 C5A_52 1.420(8) . ?
C4A_52 C9A_52 1.499(8) . ?
C5A_52 C10A_52 1.504(8) . ?
C10A_52 H10A_52 0.9800 . ?
C10A_52 H10B_52 0.9800 . ?
C10A_52 H10C_52 0.9800 . ?
C9A_52 H9AA_52 0.9800 . ?
C9A_52 H9AB_52 0.9800 . ?
C9A_52 H9AC_52 0.9800 . ?
C8A_52 H8AA_52 0.9800 . ?
C8A_52 H8AB_52 0.9800 . ?
C8A_52 H8AC_52 0.9800 . ?
C7A_52 H7AA_52 0.9800 . ?
C7A_52 H7AB_52 0.9800 . ?
C7A_52 H7AC_52 0.9800 . ?
C6A_52 H6AA_52 0.9800 . ?
C6A_52 H6AB_52 0.9800 . ?
C6A_52 H6AC_52 0.9800 . ?
C1B_52 C2B_52 1.425(8) . ?
C1B_52 C5B_52 1.430(8) . ?
C1B_52 C6B_52 1.504(8) . ?
C2B_52 C3B_52 1.424(7) . ?
C2B_52 C7B_52 1.499(8) . ?
C3B_52 C4B_52 1.416(8) . ?
C3B_52 C8B_52 1.513(8) . ?
C4B_52 C5B_52 1.430(8) . ?
C4B_52 C9B_52 1.503(8) . ?
C5B_52 C10B_52 1.499(8) . ?
C10B_52 H10D_52 0.9800 . ?
C10B_52 H10E_52 0.9800 . ?
C10B_52 H10F_52 0.9800 . ?
C9B_52 H9BA_52 0.9800 . ?
C9B_52 H9BB_52 0.9800 . ?
C9B_52 H9BC_52 0.9800 . ?
C8B_52 H8BA_52 0.9800 . ?
C8B_52 H8BB_52 0.9800 . ?
C8B_52 H8BC_52 0.9800 . ?
C7B_52 H7BA_52 0.9800 . ?
C7B_52 H7BB_52 0.9800 . ?
C7B_52 H7BC_52 0.9800 . ?
C6B_52 H6BA_52 0.9800 . ?
C6B_52 H6BB_52 0.9800 . ?
C6B_52 H6BC_52 0.9800 . ?
C1C_52 C5C_52 1.427(8) . ?
C1C_52 C2C_52 1.431(8) . ?
C1C_52 C6C_52 1.496(8) . ?
C2C_52 C3C_52 1.406(8) . ?
C2C_52 C7C_52 1.498(8) . ?
C3C_52 C4C_52 1.411(8) . ?
C3C_52 C8C_52 1.502(9) . ?
C4C_52 C5C_52 1.413(8) . ?
C4C_52 C9C_52 1.505(8) . ?
C5C_52 C10C_52 1.498(8) . ?
C10C_52 H10G_52 0.9800 . ?
C10C_52 H10H_52 0.9800 . ?
C10C_52 H10I_52 0.9800 . ?
C9C_52 H9CA_52 0.9800 . ?
C9C_52 H9CB_52 0.9800 . ?
C9C_52 H9CC_52 0.9800 . ?
C8C_52 H8CA_52 0.9800 . ?
C8C_52 H8CB_52 0.9800 . ?
C8C_52 H8CC_52 0.9800 . ?
C7C_52 H7CA_52 0.9800 . ?
C7C_52 H7CB_52 0.9800 . ?
C7C_52 H7CC_52 0.9800 . ?
C6C_52 H6CA_52 0.9800 . ?
C6C_52 H6CB_52 0.9800 . ?
C6C_52 H6CC_52 0.9800 . ?
Tl1_13 Al3_13 2.745(12) . ?
Tl1_13 Al1_13 2.742(12) . ?
Tl1_13 Al2_13 2.797(12) . ?
Al2_13 C3B_13 2.225(14) . ?
Al2_13 C2B_13 2.204(14) . ?
Al2_13 C4B_13 2.256(14) . ?
Al2_13 C1B_13 2.219(14) . ?
Al2_13 C5B_13 2.246(14) . ?
Al2_13 Al1_13 3.053(13) . ?
Al3_13 C4C_13 2.242(14) . ?
Al3_13 C5C_13 2.234(14) . ?
Al3_13 C3C_13 2.244(14) . ?
Al3_13 C2C_13 2.233(14) . ?
Al3_13 C1C_13 2.232(14) . ?
Al3_13 Al1_13 3.020(13) . ?
Al1_13 C3A_13 2.244(14) . ?
Al1_13 C4A_13 2.245(14) . ?
Al1_13 C2A_13 2.256(14) . ?
Al1_13 C5A_13 2.254(14) . ?
Al1_13 C1A_13 2.260(14) . ?
C1A_13 C2A_13 1.415(14) . ?
C1A_13 C5A_13 1.418(14) . ?
C1A_13 C6A_13 1.510(14) . ?
C2A_13 C3A_13 1.422(14) . ?
C2A_13 C7A_13 1.511(14) . ?
C3A_13 C4A_13 1.415(16) . ?
C3A_13 C8A_13 1.505(14) . ?
C4A_13 C5A_13 1.416(14) . ?
C4A_13 C9A_13 1.509(14) . ?
C5A_13 C10A_13 1.508(14) . ?
C10A_13 H10A_13 0.9800 . ?
C10A_13 H10B_13 0.9800 . ?
C10A_13 H10C_13 0.9800 . ?
C9A_13 H9AA_13 0.9800 . ?
C9A_13 H9AB_13 0.9800 . ?
C9A_13 H9AC_13 0.9800 . ?
C8A_13 H8AA_13 0.9800 . ?
C8A_13 H8AB_13 0.9800 . ?
C8A_13 H8AC_13 0.9800 . ?
C7A_13 H7AA_13 0.9800 . ?
C7A_13 H7AB_13 0.9800 . ?
C7A_13 H7AC_13 0.9800 . ?
C6A_13 H6AA_13 0.9800 . ?
C6A_13 H6AB_13 0.9800 . ?
C6A_13 H6AC_13 0.9800 . ?
C1B_13 C5B_13 1.410(14) . ?
C1B_13 C2B_13 1.432(14) . ?
C1B_13 C6B_13 1.511(14) . ?
C2B_13 C3B_13 1.411(14) . ?
C2B_13 C7B_13 1.504(14) . ?
C3B_13 C4B_13 1.415(16) . ?
C3B_13 C8B_13 1.511(14) . ?
C4B_13 C5B_13 1.421(14) . ?
C4B_13 C9B_13 1.516(14) . ?
C5B_13 C10B_13 1.508(14) . ?
C10B_13 H10D_13 0.9800 . ?
C10B_13 H10E_13 0.9800 . ?
C10B_13 H10F_13 0.9800 . ?
C9B_13 H9BA_13 0.9800 . ?
C9B_13 H9BB_13 0.9800 . ?
C9B_13 H9BC_13 0.9800 . ?
C8B_13 H8BA_13 0.9800 . ?
C8B_13 H8BB_13 0.9800 . ?
C8B_13 H8BC_13 0.9800 . ?
C7B_13 H7BA_13 0.9800 . ?
C7B_13 H7BB_13 0.9800 . ?
C7B_13 H7BC_13 0.9800 . ?
C6B_13 H6BA_13 0.9800 . ?
C6B_13 H6BB_13 0.9800 . ?
C6B_13 H6BC_13 0.9800 . ?
C1C_13 C5C_13 1.418(14) . ?
C1C_13 C2C_13 1.422(14) . ?
C1C_13 C6C_13 1.506(14) . ?
C2C_13 C3C_13 1.422(14) . ?
C2C_13 C7C_13 1.500(14) . ?
C3C_13 C4C_13 1.415(16) . ?
C3C_13 C8C_13 1.504(14) . ?
C4C_13 C5C_13 1.425(14) . ?
C4C_13 C9C_13 1.504(14) . ?
C5C_13 C10C_13 1.505(14) . ?
C10C_13 H10G_13 0.9800 . ?
C10C_13 H10H_13 0.9800 . ?
C10C_13 H10I_13 0.9800 . ?
C9C_13 H9CA_13 0.9800 . ?
C9C_13 H9CB_13 0.9800 . ?
C9C_13 H9CC_13 0.9800 . ?
C8C_13 H8CA_13 0.9800 . ?
C8C_13 H8CB_13 0.9800 . ?
C8C_13 H8CC_13 0.9800 . ?
C7C_13 H7CA_13 0.9800 . ?
C7C_13 H7CB_13 0.9800 . ?
C7C_13 H7CC_13 0.9800 . ?
C6C_13 H6CA_13 0.9800 . ?
C6C_13 H6CB_13 0.9800 . ?
C6C_13 H6CC_13 0.9800 . ?
Tl1_14 Al1_14 2.759(5) . ?
Tl1_14 Al3_14 2.771(4) . ?
Tl1_14 Al2_14 2.785(3) . ?
Al2_14 C5B_14 2.221(7) . ?
Al2_14 C4B_14 2.223(7) . ?
Al2_14 C3B_14 2.233(7) . ?
Al2_14 C1B_14 2.242(7) . ?
Al2_14 C2B_14 2.247(6) . ?
Al3_14 C4C_14 2.207(7) . ?
Al3_14 C5C_14 2.224(7) . ?
Al3_14 C2C_14 2.230(6) . ?
Al3_14 C1C_14 2.234(7) . ?
Al3_14 C3C_14 2.232(6) . ?
Al1_14 C1A_14 2.219(7) . ?
Al1_14 C5A_14 2.231(7) . ?
Al1_14 C2A_14 2.227(7) . ?
Al1_14 C3A_14 2.256(8) . ?
Al1_14 C4A_14 2.263(8) . ?
C1A_14 C5A_14 1.417(8) . ?
C1A_14 C2A_14 1.421(8) . ?
C1A_14 C6A_14 1.511(9) . ?
C2A_14 C3A_14 1.417(9) . ?
C2A_14 C7A_14 1.500(9) . ?
C3A_14 C4A_14 1.411(9) . ?
C3A_14 C8A_14 1.512(9) . ?
C4A_14 C5A_14 1.418(8) . ?
C4A_14 C9A_14 1.501(9) . ?
C5A_14 C10A_14 1.503(8) . ?
C10A_14 H10A_14 0.9800 . ?
C10A_14 H10B_14 0.9800 . ?
C10A_14 H10C_14 0.9800 . ?
C9A_14 H9AA_14 0.9800 . ?
C9A_14 H9AB_14 0.9800 . ?
C9A_14 H9AC_14 0.9800 . ?
C8A_14 H8AA_14 0.9800 . ?
C8A_14 H8AB_14 0.9800 . ?
C8A_14 H8AC_14 0.9800 . ?
C7A_14 H7AA_14 0.9800 . ?
C7A_14 H7AB_14 0.9800 . ?
C7A_14 H7AC_14 0.9800 . ?
C6A_14 H6AA_14 0.9800 . ?
C6A_14 H6AB_14 0.9800 . ?
C6A_14 H6AC_14 0.9800 . ?
C1B_14 C5B_14 1.417(8) . ?
C1B_14 C2B_14 1.427(8) . ?
C1B_14 C6B_14 1.505(9) . ?
C2B_14 C3B_14 1.415(8) . ?
C2B_14 C7B_14 1.493(9) . ?
C3B_14 C4B_14 1.403(9) . ?
C3B_14 C8B_14 1.502(8) . ?
C4B_14 C5B_14 1.420(8) . ?
C4B_14 C9B_14 1.511(9) . ?
C5B_14 C10B_14 1.501(8) . ?
C10B_14 H10D_14 0.9800 . ?
C10B_14 H10E_14 0.9800 . ?
C10B_14 H10F_14 0.9800 . ?
C9B_14 H9BA_14 0.9800 . ?
C9B_14 H9BB_14 0.9800 . ?
C9B_14 H9BC_14 0.9800 . ?
C8B_14 H8BA_14 0.9800 . ?
C8B_14 H8BB_14 0.9800 . ?
C8B_14 H8BC_14 0.9800 . ?
C7B_14 H7BA_14 0.9800 . ?
C7B_14 H7BB_14 0.9800 . ?
C7B_14 H7BC_14 0.9800 . ?
C6B_14 H6BA_14 0.9800 . ?
C6B_14 H6BB_14 0.9800 . ?
C6B_14 H6BC_14 0.9800 . ?
C1C_14 C5C_14 1.426(8) . ?
C1C_14 C2C_14 1.425(8) . ?
C1C_14 C6C_14 1.508(8) . ?
C2C_14 C3C_14 1.434(8) . ?
C2C_14 C7C_14 1.501(8) . ?
C3C_14 C4C_14 1.420(8) . ?
C3C_14 C8C_14 1.501(8) . ?
C4C_14 C5C_14 1.433(8) . ?
C4C_14 C9C_14 1.502(8) . ?
C5C_14 C10C_14 1.502(8) . ?
C10C_14 H10G_14 0.9800 . ?
C10C_14 H10H_14 0.9800 . ?
C10C_14 H10I_14 0.9800 . ?
C9C_14 H9CA_14 0.9800 . ?
C9C_14 H9CB_14 0.9800 . ?
C9C_14 H9CC_14 0.9800 . ?
C8C_14 H8CA_14 0.9800 . ?
C8C_14 H8CB_14 0.9800 . ?
C8C_14 H8CC_14 0.9800 . ?
C7C_14 H7CA_14 0.9800 . ?
C7C_14 H7CB_14 0.9800 . ?
C7C_14 H7CC_14 0.9800 . ?
C6C_14 H6CA_14 0.9800 . ?
C6C_14 H6CB_14 0.9800 . ?
C6C_14 H6CC_14 0.9800 . ?
Tl1_1 Al1_1 2.695(11) . ?
Tl1_1 Al2_1 2.747(12) . ?
Tl1_1 Al3_1 2.771(11) . ?
Al2_1 C1B_1 2.216(14) . ?
Al2_1 C5B_1 2.217(14) . ?
Al2_1 C2B_1 2.233(14) . ?
Al2_1 C4B_1 2.231(14) . ?
Al2_1 C3B_1 2.246(14) . ?
Al3_1 C3C_1 2.221(14) . ?
Al3_1 C2C_1 2.224(14) . ?
Al3_1 C4C_1 2.239(14) . ?
Al3_1 C5C_1 2.259(14) . ?
Al3_1 C1C_1 2.264(14) . ?
Al1_1 C2A_1 2.250(13) . ?
Al1_1 C3A_1 2.257(13) . ?
Al1_1 C1A_1 2.262(13) . ?
Al1_1 C4A_1 2.275(13) . ?
Al1_1 C5A_1 2.275(13) . ?
C1A_1 C5A_1 1.407(13) . ?
C1A_1 C2A_1 1.421(14) . ?
C1A_1 C6A_1 1.514(14) . ?
C2A_1 C3A_1 1.410(14) . ?
C2A_1 C7A_1 1.502(14) . ?
C3A_1 C4A_1 1.415(16) . ?
C3A_1 C8A_1 1.510(14) . ?
C4A_1 C5A_1 1.419(14) . ?
C4A_1 C9A_1 1.506(14) . ?
C5A_1 C10A_1 1.509(14) . ?
C10A_1 H10A_1 0.9800 . ?
C10A_1 H10B_1 0.9800 . ?
C10A_1 H10C_1 0.9800 . ?
C9A_1 H9AA_1 0.9800 . ?
C9A_1 H9AB_1 0.9800 . ?
C9A_1 H9AC_1 0.9800 . ?
C8A_1 H8AA_1 0.9800 . ?
C8A_1 H8AB_1 0.9800 . ?
C8A_1 H8AC_1 0.9800 . ?
C7A_1 H7AA_1 0.9800 . ?
C7A_1 H7AB_1 0.9800 . ?
C7A_1 H7AC_1 0.9800 . ?
C6A_1 H6AA_1 0.9800 . ?
C6A_1 H6AB_1 0.9800 . ?
C6A_1 H6AC_1 0.9800 . ?
C1B_1 C2B_1 1.412(14) . ?
C1B_1 C5B_1 1.432(14) . ?
C1B_1 C6B_1 1.509(14) . ?
C2B_1 C3B_1 1.424(14) . ?
C2B_1 C7B_1 1.504(14) . ?
C3B_1 C4B_1 1.414(15) . ?
C3B_1 C8B_1 1.512(14) . ?
C4B_1 C5B_1 1.419(14) . ?
C4B_1 C9B_1 1.510(14) . ?
C5B_1 C10B_1 1.511(14) . ?
C10B_1 H10D_1 0.9800 . ?
C10B_1 H10E_1 0.9800 . ?
C10B_1 H10F_1 0.9800 . ?
C9B_1 H9BA_1 0.9800 . ?
C9B_1 H9BB_1 0.9800 . ?
C9B_1 H9BC_1 0.9800 . ?
C8B_1 H8BA_1 0.9800 . ?
C8B_1 H8BB_1 0.9800 . ?
C8B_1 H8BC_1 0.9800 . ?
C7B_1 H7BA_1 0.9800 . ?
C7B_1 H7BB_1 0.9800 . ?
C7B_1 H7BC_1 0.9800 . ?
C6B_1 H6BA_1 0.9800 . ?
C6B_1 H6BB_1 0.9800 . ?
C6B_1 H6BC_1 0.9800 . ?
C1C_1 C5C_1 1.412(14) . ?
C1C_1 C2C_1 1.423(14) . ?
C1C_1 C6C_1 1.502(14) . ?
C2C_1 C3C_1 1.416(14) . ?
C2C_1 C7C_1 1.504(14) . ?
C3C_1 C4C_1 1.417(16) . ?
C3C_1 C8C_1 1.498(14) . ?
C4C_1 C5C_1 1.422(14) . ?
C4C_1 C9C_1 1.506(14) . ?
C5C_1 C10C_1 1.508(14) . ?
C10C_1 H10G_1 0.9800 . ?
C10C_1 H10H_1 0.9800 . ?
C10C_1 H10I_1 0.9800 . ?
C9C_1 H9CA_1 0.9800 . ?
C9C_1 H9CB_1 0.9800 . ?
C9C_1 H9CC_1 0.9800 . ?
C8C_1 H8CA_1 0.9800 . ?
C8C_1 H8CB_1 0.9800 . ?
C8C_1 H8CC_1 0.9800 . ?
C7C_1 H7CA_1 0.9800 . ?
C7C_1 H7CB_1 0.9800 . ?
C7C_1 H7CC_1 0.9800 . ?
C6C_1 H6CA_1 0.9800 . ?
C6C_1 H6CB_1 0.9800 . ?
C6C_1 H6CC_1 0.9800 . ?
O1_2 C1_2 1.348(13) . ?
C1_2 C4_2 1.543(13) . ?
C1_2 C3_2 1.548(13) . ?
C1_2 C2_2 1.561(13) . ?
C2_2 F1_2 1.311(13) . ?
C2_2 F3_2 1.319(14) . ?
C2_2 F2_2 1.321(13) . ?
C3_2 F6_2 1.325(14) . ?
C3_2 F4_2 1.327(13) . ?
C3_2 F5_2 1.349(14) . ?
C4_2 F9_2 1.331(14) . ?
C4_2 F7_2 1.332(14) . ?
C4_2 F8_2 1.333(14) . ?
O1_3 C1_3 1.351(13) . ?
C1_3 C4_3 1.543(13) . ?
C1_3 C3_3 1.556(13) . ?
C1_3 C2_3 1.570(13) . ?
C2_3 F2_3 1.322(14) . ?
C2_3 F3_3 1.331(14) . ?
C2_3 F1_3 1.338(14) . ?
C3_3 F6_3 1.323(14) . ?
C3_3 F5_3 1.328(14) . ?
C3_3 F4_3 1.332(14) . ?
C4_3 F9_3 1.328(14) . ?
C4_3 F7_3 1.333(14) . ?
C4_3 F8_3 1.364(14) . ?
O1_15 C1_15 1.355(13) . ?
C1_15 C3_15 1.546(13) . ?
C1_15 C2_15 1.555(12) . ?
C1_15 C4_15 1.557(13) . ?
C2_15 F1_15 1.327(13) . ?
C2_15 F3_15 1.330(13) . ?
C2_15 F2_15 1.332(13) . ?
C3_15 F4_15 1.324(13) . ?
C3_15 F5_15 1.326(13) . ?
C3_15 F6_15 1.339(14) . ?
C4_15 F9_15 1.326(13) . ?
C4_15 F7_15 1.334(13) . ?
C4_15 F8_15 1.336(13) . ?
O1_51 C1_51 1.351(13) . ?
C1_51 C4_51 1.543(12) . ?
C1_51 C2_51 1.543(12) . ?
C1_51 C3_51 1.560(13) . ?
C2_51 F3_51 1.329(13) . ?
C2_51 F1_51 1.332(13) . ?
C2_51 F2_51 1.341(13) . ?
C3_51 F5_51 1.299(13) . ?
C3_51 F6_51 1.317(13) . ?
C3_51 F4_51 1.328(13) . ?
C4_51 F8_51 1.318(13) . ?
C4_51 F9_51 1.321(13) . ?
C4_51 F7_51 1.339(13) . ?
O1_53 C1_53 1.352(13) . ?
C1_53 C3_53 1.546(13) . ?
C1_53 C2_53 1.551(13) . ?
C1_53 C4_53 1.555(13) . ?
C2_53 F3_53 1.325(13) . ?
C2_53 F2_53 1.334(13) . ?
C2_53 F1_53 1.351(13) . ?
C3_53 F4_53 1.325(13) . ?
C3_53 F6_53 1.328(13) . ?
C3_53 F5_53 1.336(13) . ?
C4_53 F7_53 1.323(13) . ?
C4_53 F8_53 1.328(13) . ?
C4_53 F9_53 1.336(13) . ?
O1_54 C1_54 1.347(14) . ?
C1_54 C2_54 1.545(13) . ?
C1_54 C3_54 1.551(13) . ?
C1_54 C4_54 1.566(13) . ?
C2_54 F3_54 1.321(14) . ?
C2_54 F1_54 1.328(14) . ?
C2_54 F2_54 1.344(14) . ?
C3_54 F5_54 1.322(14) . ?
C3_54 F6_54 1.323(14) . ?
C3_54 F4_54 1.323(14) . ?
C4_54 F8_54 1.306(14) . ?
C4_54 F7_54 1.322(14) . ?
C4_54 F9_54 1.323(14) . ?
O1_55 C1_55 1.352(11) . ?
C1_55 C3_55 1.551(11) . ?
C1_55 C4_55 1.554(12) . ?
C1_55 C2_55 1.555(11) . ?
C2_55 F2_55 1.326(12) . ?
C2_55 F3_55 1.329(12) . ?
C2_55 F1_55 1.344(12) . ?
C3_55 F4_55 1.340(12) . ?
C3_55 F5_55 1.340(12) . ?
C3_55 F6_55 1.342(12) . ?
C4_55 F8_55 1.313(11) . ?
C4_55 F9_55 1.325(12) . ?
C4_55 F7_55 1.342(12) . ?
O1_56 C1_56 1.361(14) . ?
C1_56 C2_56 1.544(13) . ?
C1_56 C3_56 1.549(13) . ?
C1_56 C4_56 1.552(13) . ?
C2_56 F1_56 1.325(14) . ?
C2_56 F2_56 1.327(14) . ?
C2_56 F3_56 1.335(14) . ?
C3_56 F5_56 1.328(14) . ?
C3_56 F6_56 1.329(14) . ?
C3_56 F4_56 1.331(14) . ?
C4_56 F8_56 1.318(14) . ?
C4_56 F7_56 1.328(14) . ?
C4_56 F9_56 1.334(14) . ?
C1_57 C5_57 1.414(13) . ?
C1_57 C2_57 1.417(13) . ?
C1_57 C10_57 1.505(13) . ?
C2_57 C3_57 1.410(13) . ?
C2_57 C9_57 1.511(13) . ?
C3_57 C4_57 1.418(13) . ?
C3_57 C8_57 1.510(13) . ?
C4_57 C5_57 1.413(13) . ?
C4_57 C7_57 1.507(13) . ?
C5_57 C6_57 1.506(13) . ?
C6_57 H6A_57 0.9800 . ?
C6_57 H6B_57 0.9800 . ?
C6_57 H6C_57 0.9800 . ?
C7_57 H7A_57 0.9800 . ?
C7_57 H7B_57 0.9800 . ?
C7_57 H7C_57 0.9800 . ?
C8_57 H8A_57 0.9800 . ?
C8_57 H8B_57 0.9800 . ?
C8_57 H8C_57 0.9800 . ?
C9_57 H9A_57 0.9800 . ?
C9_57 H9B_57 0.9800 . ?
C9_57 H9C_57 0.9800 . ?
C10_57 H10A_57 0.9800 . ?
C10_57 H10B_57 0.9800 . ?
C10_57 H10C_57 0.9800 . ?
O1_58 C1_58 1.352(13) . ?
C1_58 C4_58 1.535(12) . ?
C1_58 C2_58 1.565(12) . ?
C1_58 C3_58 1.568(13) . ?
C2_58 F2_58 1.316(13) . ?
C2_58 F3_58 1.335(13) . ?
C2_58 F1_58 1.335(13) . ?
C3_58 F4_58 1.317(13) . ?
C3_58 F5_58 1.320(13) . ?
C3_58 F6_58 1.326(13) . ?
C4_58 F7_58 1.333(13) . ?
C4_58 F9_58 1.335(13) . ?
C4_58 F8_58 1.353(14) . ?
O1_59 C1_59 1.356(13) . ?
C1_59 C2_59 1.546(12) . ?
C1_59 C3_59 1.550(12) . ?
C1_59 C4_59 1.552(12) . ?
C2_59 F1_59 1.328(13) . ?
C2_59 F3_59 1.329(13) . ?
C2_59 F2_59 1.336(13) . ?
C3_59 F5_59 1.330(13) . ?
C3_59 F6_59 1.333(13) . ?
C3_59 F4_59 1.339(13) . ?
C4_59 F7_59 1.320(13) . ?
C4_59 F9_59 1.334(13) . ?
C4_59 F8_59 1.335(13) . ?
O1_60 C1_60 1.343(13) . ?
C1_60 C4_60 1.553(13) . ?
C1_60 C2_60 1.555(13) . ?
C1_60 C3_60 1.566(13) . ?
C2_60 F1_60 1.325(13) . ?
C2_60 F3_60 1.330(13) . ?
C2_60 F2_60 1.333(14) . ?
C3_60 F6_60 1.315(13) . ?
C3_60 F5_60 1.321(13) . ?
C3_60 F4_60 1.324(13) . ?
C4_60 F7_60 1.331(13) . ?
C4_60 F8_60 1.335(13) . ?
C4_60 F9_60 1.338(13) . ?
O1_61 C1_61 1.358(13) . ?
C1_61 C2_61 1.550(13) . ?
C1_61 C3_61 1.555(13) . ?
C1_61 C4_61 1.557(13) . ?
C2_61 F1_61 1.310(13) . ?
C2_61 F2_61 1.314(13) . ?
C2_61 F3_61 1.343(14) . ?
C3_61 F5_61 1.323(13) . ?
C3_61 F6_61 1.333(13) . ?
C3_61 F4_61 1.339(13) . ?
C4_61 F8_61 1.325(14) . ?
C4_61 F9_61 1.340(13) . ?
C4_61 F7_61 1.341(13) . ?
O1_62 C1_62 1.360(11) . ?
C1_62 C3_62 1.549(12) . ?
C1_62 C4_62 1.549(12) . ?
C1_62 C2_62 1.552(12) . ?
C2_62 F3_62 1.320(12) . ?
C2_62 F1_62 1.325(12) . ?
C2_62 F2_62 1.346(12) . ?
C3_62 F6_62 1.331(12) . ?
C3_62 F5_62 1.344(12) . ?
C3_62 F4_62 1.347(12) . ?
C4_62 F9_62 1.318(12) . ?
C4_62 F7_62 1.325(12) . ?
C4_62 F8_62 1.350(12) . ?

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
Al2 Tl1 Al3 69.53(9) . . ?
Al2 Tl1 Al1 70.52(8) . . ?
Al3 Tl1 Al1 71.21(9) . . ?
Al4 Tl2 Al6 69.58(9) . . ?
Al4 Tl2 Al5 68.72(8) . . ?
Al6 Tl2 Al5 69.17(10) . . ?
Al8 Tl3 Al7 67.74(8) . . ?
Al8 Tl3 Al9 67.45(8) . . ?
Al7 Tl3 Al9 67.60(9) . . ?
C2_9 Al1 C1_9 38.0(3) . . ?
C2_9 Al1 C3_9 38.0(3) . . ?
C1_9 Al1 C3_9 62.9(3) . . ?
C2_9 Al1 C5_9 62.6(3) . . ?
C1_9 Al1 C5_9 37.3(3) . . ?
C3_9 Al1 C5_9 61.8(3) . . ?
C2_9 Al1 C4_9 62.5(3) . . ?
C1_9 Al1 C4_9 62.2(3) . . ?
C3_9 Al1 C4_9 36.7(3) . . ?
C5_9 Al1 C4_9 36.8(3) . . ?
C5_57 Al1 C1_57 36.6(5) . . ?
C5_57 Al1 C4_57 36.2(5) . . ?
C1_57 Al1 C4_57 59.7(7) . . ?
C5_57 Al1 C2_57 59.2(7) . . ?
C1_57 Al1 C2_57 35.2(5) . . ?
C4_57 Al1 C2_57 57.8(6) . . ?
C5_57 Al1 C3_57 58.8(6) . . ?
C1_57 Al1 C3_57 58.1(6) . . ?
C4_57 Al1 C3_57 34.6(4) . . ?
C2_57 Al1 C3_57 33.9(4) . . ?
C2_9 Al1 Tl1 124.2(3) . . ?
C1_9 Al1 Tl1 109.2(2) . . ?
C3_9 Al1 Tl1 159.9(3) . . ?
C5_57 Al1 Tl1 144.9(6) . . ?
C5_9 Al1 Tl1 124.4(2) . . ?
C4_9 Al1 Tl1 158.7(3) . . ?
C1_57 Al1 Tl1 165.7(6) . . ?
C4_57 Al1 Tl1 114.0(6) . . ?
C2_57 Al1 Tl1 130.6(5) . . ?
C3_57 Al1 Tl1 108.9(5) . . ?
C5_11 Al8 C4_11 37.6(2) . . ?
C5_11 Al8 C2_11 61.8(2) . . ?
C4_11 Al8 C2_11 61.7(2) . . ?
C5_11 Al8 C3_11 62.2(3) . . ?
C4_11 Al8 C3_11 36.9(2) . . ?
C2_11 Al8 C3_11 36.9(2) . . ?
C5_11 Al8 C1_11 37.8(2) . . ?
C4_11 Al8 C1_11 62.7(3) . . ?
C2_11 Al8 C1_11 36.6(2) . . ?
C3_11 Al8 C1_11 62.0(2) . . ?
C5_11 Al8 Tl3 158.3(2) . . ?
C4_11 Al8 Tl3 162.7(2) . . ?
C2_11 Al8 Tl3 114.76(19) . . ?
C3_11 Al8 Tl3 129.59(19) . . ?
C1_11 Al8 Tl3 125.9(2) . . ?
C4_12 Al9 C5_12 37.5(2) . . ?
C4_12 Al9 C3_12 37.4(2) . . ?
C5_12 Al9 C3_12 62.1(3) . . ?
C4_12 Al9 C2_12 62.1(3) . . ?
C5_12 Al9 C2_12 61.6(3) . . ?
C3_12 Al9 C2_12 36.8(2) . . ?
C4_12 Al9 C1_12 62.1(3) . . ?
C5_12 Al9 C1_12 36.8(2) . . ?
C3_12 Al9 C1_12 61.6(3) . . ?
C2_12 Al9 C1_12 36.7(2) . . ?
C4_12 Al9 Tl3 155.6(2) . . ?
C5_12 Al9 Tl3 163.2(2) . . ?
C3_12 Al9 Tl3 122.7(2) . . ?
C2_12 Al9 Tl3 111.4(2) . . ?
C1_12 Al9 Tl3 128.3(2) . . ?
O1_29 Al10 O1_28 110.3(5) . . ?
O1_29 Al10 O1_40 111.1(4) . . ?
O1_28 Al10 O1_40 112.7(6) . . ?
O1_46 Al10 O1_43 114.1(9) . . ?
O1_46 Al10 O1_45 106.5(7) . . ?
O1_43 Al10 O1_45 110.9(10) . . ?
O1_46 Al10 O1_35 115.4(8) . . ?
O1_43 Al10 O1_35 104.2(9) . . ?
O1_45 Al10 O1_35 105.5(6) . . ?
O1_29 Al10 O1_30 110.7(9) . . ?
O1_28 Al10 O1_30 106.2(9) . . ?
O1_40 Al10 O1_30 105.6(8) . . ?
O1_26 Al11 O1_24 109.6(5) . . ?
O1_26 Al11 O1_25 107.9(7) . . ?
O1_24 Al11 O1_25 110.5(3) . . ?
O1_54 Al11 O1_34 106.5(14) . . ?
O1_54 Al11 O1_33 121.0(13) . . ?
O1_34 Al11 O1_33 99.7(8) . . ?
O1_26 Al11 O1_27 115.1(6) . . ?
O1_24 Al11 O1_27 102.9(4) . . ?
O1_25 Al11 O1_27 110.8(3) . . ?
O1_56 Al12 O1_2 113(2) . . ?
O1_56 Al12 O1_36 120(2) . . ?
O1_2 Al12 O1_36 109.1(16) . . ?
O1_22 Al12 O1_20 117.1(7) . . ?
O1_22 Al12 O1_21 84.7(7) . . ?
O1_20 Al12 O1_21 113.2(5) . . ?
O1_22 Al12 O1_23 110.8(9) . . ?
O1_20 Al12 O1_23 108.7(8) . . ?
O1_21 Al12 O1_23 121.0(8) . . ?
O1_56 Al12 O1_55 112(2) . . ?
O1_2 Al12 O1_55 98.4(14) . . ?
O1_36 Al12 O1_55 102.3(9) . . ?
O1_49 Al13 O1_44 104.6(13) . . ?
O1_49 Al13 O1_50 113.1(12) . . ?
O1_44 Al13 O1_50 108.7(14) . . ?
O1_58 Al13 O1_60 108.7(15) . . ?
O1_38 Al13 O1_32 121.5(10) . . ?
O1_38 Al13 O1_31 110.2(7) . . ?
O1_32 Al13 O1_31 105.5(8) . . ?
O1_58 Al13 O1_51 78.2(11) . . ?
O1_60 Al13 O1_51 102.6(13) . . ?
O1_49 Al13 O1_39 100.2(10) . . ?
O1_44 Al13 O1_39 124.9(10) . . ?
O1_50 Al13 O1_39 105.2(11) . . ?
O1_38 Al13 O1_37 109.3(8) . . ?
O1_32 Al13 O1_37 103.9(9) . . ?
O1_31 Al13 O1_37 104.9(6) . . ?
O1_48 Al14 O1_15 109.5(12) . . ?
O1_19 Al14 O1_16 105.6(8) . . ?
O1_19 Al14 O1_17 108.8(6) . . ?
O1_16 Al14 O1_17 118.3(6) . . ?
O1_48 Al14 O1_47 118.6(10) . . ?
O1_15 Al14 O1_47 109.3(10) . . ?
O1_19 Al14 O1_18 106.8(8) . . ?
O1_16 Al14 O1_18 108.9(6) . . ?
O1_17 Al14 O1_18 107.9(5) . . ?
O1_48 Al14 O1_3 120.7(13) . . ?
O1_15 Al14 O1_3 84.9(14) . . ?
O1_47 Al14 O1_3 108.5(13) . . ?
C4_7 Al2 C3_7 36.37(19) . . ?
C4_7 Al2 C5_7 36.1(2) . . ?
C3_7 Al2 C5_7 60.2(2) . . ?
C4_7 Al2 C2_7 60.2(2) . . ?
C3_7 Al2 C2_7 36.02(19) . . ?
C5_7 Al2 C2_7 60.0(2) . . ?
C4_7 Al2 C1_7 60.0(2) . . ?
C3_7 Al2 C1_7 60.0(2) . . ?
C5_7 Al2 C1_7 35.9(2) . . ?
C2_7 Al2 C1_7 35.9(2) . . ?
C4_7 Al2 Tl1 153.99(17) . . ?
C3_7 Al2 Tl1 168.70(17) . . ?
C5_7 Al2 Tl1 125.33(18) . . ?
C2_7 Al2 Tl1 135.19(17) . . ?
C1_7 Al2 Tl1 117.60(17) . . ?
C4_8 Al3 C5_8 37.5(2) . . ?
C4_8 Al3 C3_8 38.0(2) . . ?
C5_8 Al3 C3_8 62.1(2) . . ?
C4_8 Al3 C1_8 62.2(2) . . ?
C5_8 Al3 C1_8 37.0(2) . . ?
C3_8 Al3 C1_8 61.1(2) . . ?
C4_8 Al3 C2_8 62.2(2) . . ?
C5_8 Al3 C2_8 61.2(3) . . ?
C3_8 Al3 C2_8 36.6(2) . . ?
C1_8 Al3 C2_8 36.0(2) . . ?
C4_8 Al3 Tl1 167.5(2) . . ?
C5_8 Al3 Tl1 141.7(2) . . ?
C3_8 Al3 Tl1 152.4(2) . . ?
C1_8 Al3 Tl1 125.5(2) . . ?
C2_8 Al3 Tl1 130.14(19) . . ?
C3_4 Al4 C2_4 36.4(2) . . ?
C3_4 Al4 C1_4 60.5(2) . . ?
C2_4 Al4 C1_4 36.4(2) . . ?
C3_4 Al4 C4_4 36.9(2) . . ?
C2_4 Al4 C4_4 61.2(2) . . ?
C1_4 Al4 C4_4 60.6(2) . . ?
C3_4 Al4 C5_4 60.8(2) . . ?
C2_4 Al4 C5_4 60.8(2) . . ?
C1_4 Al4 C5_4 36.2(2) . . ?
C4_4 Al4 C5_4 36.3(2) . . ?
C3_4 Al4 Tl2 152.2(2) . . ?
C2_4 Al4 Tl2 170.88(19) . . ?
C1_4 Al4 Tl2 137.02(18) . . ?
C4_4 Al4 Tl2 123.9(2) . . ?
C5_4 Al4 Tl2 117.91(18) . . ?
C2_5 Al5 C3_5 37.2(2) . . ?
C2_5 Al5 C5_5 61.8(3) . . ?
C3_5 Al5 C5_5 62.3(3) . . ?
C2_5 Al5 C4_5 61.7(3) . . ?
C3_5 Al5 C4_5 37.2(2) . . ?
C5_5 Al5 C4_5 37.1(2) . . ?
C2_5 Al5 C1_5 36.9(2) . . ?
C3_5 Al5 C1_5 62.2(3) . . ?
C5_5 Al5 C1_5 37.1(2) . . ?
C4_5 Al5 C1_5 61.9(3) . . ?
C2_5 Al5 Tl2 151.0(2) . . ?
C3_5 Al5 Tl2 171.0(2) . . ?
C5_5 Al5 Tl2 115.8(2) . . ?
C4_5 Al5 Tl2 135.9(2) . . ?
C1_5 Al5 Tl2 122.2(2) . . ?
C3_6 Al6 C4_6 37.7(2) . . ?
C3_6 Al6 C2_6 37.2(3) . . ?
C4_6 Al6 C2_6 62.5(3) . . ?
C3_6 Al6 C1_6 61.7(3) . . ?
C4_6 Al6 C1_6 62.0(3) . . ?
C2_6 Al6 C1_6 36.9(2) . . ?
C3_6 Al6 C5_6 62.0(2) . . ?
C4_6 Al6 C5_6 36.9(2) . . ?
C2_6 Al6 C5_6 62.0(3) . . ?
C1_6 Al6 C5_6 37.1(2) . . ?
C3_6 Al6 Tl2 155.6(3) . . ?
C4_6 Al6 Tl2 127.6(3) . . ?
C2_6 Al6 Tl2 167.2(3) . . ?
C1_6 Al6 Tl2 136.44(19) . . ?
C5_6 Al6 Tl2 120.0(2) . . ?
C4_10 Al7 C2_10 62.5(3) . . ?
C4_10 Al7 C3_10 37.7(3) . . ?
C2_10 Al7 C3_10 37.5(3) . . ?
C4_10 Al7 C1_10 61.9(3) . . ?
C2_10 Al7 C1_10 37.0(3) . . ?
C3_10 Al7 C1_10 62.2(3) . . ?
C4_10 Al7 C5_10 37.3(3) . . ?
C2_10 Al7 C5_10 62.0(3) . . ?
C3_10 Al7 C5_10 62.5(3) . . ?
C1_10 Al7 C5_10 36.8(2) . . ?
C4_10 Al7 Tl3 119.8(2) . . ?
C2_10 Al7 Tl3 154.1(3) . . ?
C3_10 Al7 Tl3 126.7(3) . . ?
C1_10 Al7 Tl3 168.9(2) . . ?
C5_10 Al7 Tl3 137.4(2) . . ?
C5_4 C1_4 C2_4 108.7(5) . . ?
C5_4 C1_4 C10_4 125.9(7) . . ?
C2_4 C1_4 C10_4 125.4(6) . . ?
C5_4 C1_4 Al4 72.3(4) . . ?
C2_4 C1_4 Al4 71.5(3) . . ?
C10_4 C1_4 Al4 122.6(5) . . ?
C3_4 C2_4 C1_4 107.6(5) . . ?
C3_4 C2_4 C9_4 126.5(7) . . ?
C1_4 C2_4 C9_4 125.7(7) . . ?
C3_4 C2_4 Al4 71.6(3) . . ?
C1_4 C2_4 Al4 72.2(3) . . ?
C9_4 C2_4 Al4 125.5(5) . . ?
C2_4 C3_4 C4_4 108.4(5) . . ?
C2_4 C3_4 C8_4 125.8(8) . . ?
C4_4 C3_4 C8_4 125.6(8) . . ?
C2_4 C3_4 Al4 72.0(3) . . ?
C4_4 C3_4 Al4 72.2(4) . . ?
C8_4 C3_4 Al4 125.6(5) . . ?
C5_4 C4_4 C3_4 107.2(5) . . ?
C5_4 C4_4 C7_4 125.0(8) . . ?
C3_4 C4_4 C7_4 127.8(8) . . ?
C5_4 C4_4 Al4 72.0(4) . . ?
C3_4 C4_4 Al4 70.9(4) . . ?
C7_4 C4_4 Al4 122.7(5) . . ?
C1_4 C5_4 C4_4 108.1(5) . . ?
C1_4 C5_4 C6_4 125.4(7) . . ?
C4_4 C5_4 C6_4 126.4(7) . . ?
C1_4 C5_4 Al4 71.5(3) . . ?
C4_4 C5_4 Al4 71.7(4) . . ?
C6_4 C5_4 Al4 123.5(5) . . ?
C5_4 C6_4 H6A_4 109.5 . . ?
C5_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
C5_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C4_4 C7_4 H7A_4 109.5 . . ?
C4_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C4_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C3_4 C8_4 H8A_4 109.5 . . ?
C3_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C3_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C2_4 C9_4 H9A_4 109.5 . . ?
C2_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C2_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C1_4 C10_4 H10A_4 109.5 . . ?
C1_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
C1_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C2_5 C1_5 C5_5 107.4(6) . . ?
C2_5 C1_5 C10_5 126.5(7) . . ?
C5_5 C1_5 C10_5 126.0(7) . . ?
C2_5 C1_5 Al5 70.7(4) . . ?
C5_5 C1_5 Al5 71.1(4) . . ?
C10_5 C1_5 Al5 121.8(5) . . ?
C1_5 C2_5 C3_5 109.3(6) . . ?
C1_5 C2_5 C9_5 125.2(7) . . ?
C3_5 C2_5 C9_5 125.4(7) . . ?
C1_5 C2_5 Al5 72.4(4) . . ?
C3_5 C2_5 Al5 71.6(4) . . ?
C9_5 C2_5 Al5 125.7(5) . . ?
C2_5 C3_5 C4_5 107.0(6) . . ?
C2_5 C3_5 C8_5 125.4(7) . . ?
C4_5 C3_5 C8_5 127.5(7) . . ?
C2_5 C3_5 Al5 71.1(4) . . ?
C4_5 C3_5 Al5 71.7(4) . . ?
C8_5 C3_5 Al5 125.6(5) . . ?
C3_5 C4_5 C5_5 108.4(6) . . ?
C3_5 C4_5 C7_5 125.5(8) . . ?
C5_5 C4_5 C7_5 126.0(8) . . ?
C3_5 C4_5 Al5 71.1(4) . . ?
C5_5 C4_5 Al5 71.4(5) . . ?
C7_5 C4_5 Al5 126.7(6) . . ?
C4_5 C5_5 C1_5 107.9(6) . . ?
C4_5 C5_5 C6_5 125.2(7) . . ?
C1_5 C5_5 C6_5 126.8(7) . . ?
C4_5 C5_5 Al5 71.5(4) . . ?
C1_5 C5_5 Al5 71.8(4) . . ?
C6_5 C5_5 Al5 124.1(6) . . ?
C5_5 C6_5 H6A_5 109.5 . . ?
C5_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
C5_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C4_5 C7_5 H7A_5 109.5 . . ?
C4_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C4_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C3_5 C8_5 H8A_5 109.5 . . ?
C3_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C3_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C2_5 C9_5 H9A_5 109.5 . . ?
C2_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C2_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C1_5 C10_5 H10A_5 109.5 . . ?
C1_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
C1_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C2_6 C1_6 C5_6 108.3(6) . . ?
C2_6 C1_6 C10_6 127.0(8) . . ?
C5_6 C1_6 C10_6 124.6(7) . . ?
C2_6 C1_6 Al6 70.8(4) . . ?
C5_6 C1_6 Al6 71.6(4) . . ?
C10_6 C1_6 Al6 125.5(5) . . ?
C3_6 C2_6 C1_6 107.8(7) . . ?
C3_6 C2_6 C9_6 125.6(7) . . ?
C1_6 C2_6 C9_6 126.5(8) . . ?
C3_6 C2_6 Al6 70.7(4) . . ?
C1_6 C2_6 Al6 72.3(4) . . ?
C9_6 C2_6 Al6 126.1(5) . . ?
C2_6 C3_6 C4_6 108.5(6) . . ?
C2_6 C3_6 C8_6 123.8(9) . . ?
C4_6 C3_6 C8_6 127.6(9) . . ?
C2_6 C3_6 Al6 72.2(4) . . ?
C4_6 C3_6 Al6 71.6(4) . . ?
C8_6 C3_6 Al6 125.1(5) . . ?
C5_6 C4_6 C3_6 107.6(7) . . ?
C5_6 C4_6 C7_6 125.0(8) . . ?
C3_6 C4_6 C7_6 127.3(8) . . ?
C5_6 C4_6 Al6 72.7(4) . . ?
C3_6 C4_6 Al6 70.7(4) . . ?
C7_6 C4_6 Al6 125.1(6) . . ?
C4_6 C5_6 C1_6 107.8(6) . . ?
C4_6 C5_6 C6_6 127.7(8) . . ?
C1_6 C5_6 C6_6 124.5(7) . . ?
C4_6 C5_6 Al6 70.4(4) . . ?
C1_6 C5_6 Al6 71.3(4) . . ?
C6_6 C5_6 Al6 124.7(5) . . ?
C5_6 C6_6 H6A_6 109.5 . . ?
C5_6 C6_6 H6B_6 109.5 . . ?
H6A_6 C6_6 H6B_6 109.5 . . ?
C5_6 C6_6 H6C_6 109.5 . . ?
H6A_6 C6_6 H6C_6 109.5 . . ?
H6B_6 C6_6 H6C_6 109.5 . . ?
C4_6 C7_6 H7A_6 109.5 . . ?
C4_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C4_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C3_6 C8_6 H8A_6 109.5 . . ?
C3_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C3_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C2_6 C9_6 H9A_6 109.5 . . ?
C2_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C2_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C1_6 C10_6 H10A_6 109.5 . . ?
C1_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
C1_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C2_7 C1_7 C5_7 107.9(5) . . ?
C2_7 C1_7 C10_7 126.1(7) . . ?
C5_7 C1_7 C10_7 125.9(7) . . ?
C2_7 C1_7 Al2 71.6(3) . . ?
C5_7 C1_7 Al2 71.4(4) . . ?
C10_7 C1_7 Al2 123.3(5) . . ?
C3_7 C2_7 C1_7 108.0(5) . . ?
C3_7 C2_7 C9_7 126.3(6) . . ?
C1_7 C2_7 C9_7 125.6(6) . . ?
C3_7 C2_7 Al2 71.3(3) . . ?
C1_7 C2_7 Al2 72.5(3) . . ?
C9_7 C2_7 Al2 123.3(4) . . ?
C2_7 C3_7 C4_7 108.0(5) . . ?
C2_7 C3_7 C8_7 125.7(5) . . ?
C4_7 C3_7 C8_7 126.2(5) . . ?
C2_7 C3_7 Al2 72.6(3) . . ?
C4_7 C3_7 Al2 71.8(3) . . ?
C8_7 C3_7 Al2 124.1(4) . . ?
C5_7 C4_7 C3_7 107.8(5) . . ?
C5_7 C4_7 C7_7 126.9(6) . . ?
C3_7 C4_7 C7_7 125.2(6) . . ?
C5_7 C4_7 Al2 72.5(4) . . ?
C3_7 C4_7 Al2 71.8(3) . . ?
C7_7 C4_7 Al2 123.9(5) . . ?
C4_7 C5_7 C1_7 108.2(5) . . ?
C4_7 C5_7 C6_7 125.4(7) . . ?
C1_7 C5_7 C6_7 126.4(7) . . ?
C4_7 C5_7 Al2 71.5(4) . . ?
C1_7 C5_7 Al2 72.7(4) . . ?
C6_7 C5_7 Al2 122.9(5) . . ?
C5_7 C6_7 H6A_7 109.5 . . ?
C5_7 C6_7 H6B_7 109.5 . . ?
H6A_7 C6_7 H6B_7 109.5 . . ?
C5_7 C6_7 H6C_7 109.5 . . ?
H6A_7 C6_7 H6C_7 109.5 . . ?
H6B_7 C6_7 H6C_7 109.5 . . ?
C4_7 C7_7 H7A_7 109.5 . . ?
C4_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
C4_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C3_7 C8_7 H8A_7 109.5 . . ?
C3_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C3_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C2_7 C9_7 H9A_7 109.5 . . ?
C2_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C2_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C1_7 C10_7 H10A_7 109.5 . . ?
C1_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
C1_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?
C2_8 C1_8 C5_8 108.4(6) . . ?
C2_8 C1_8 C10_8 126.0(8) . . ?
C5_8 C1_8 C10_8 125.5(8) . . ?
C2_8 C1_8 Al3 72.4(4) . . ?
C5_8 C1_8 Al3 70.2(4) . . ?
C10_8 C1_8 Al3 124.5(5) . . ?
C1_8 C2_8 C3_8 108.7(6) . . ?
C1_8 C2_8 C9_8 125.9(7) . . ?
C3_8 C2_8 C9_8 125.4(7) . . ?
C1_8 C2_8 Al3 71.6(4) . . ?
C3_8 C2_8 Al3 70.3(3) . . ?
C9_8 C2_8 Al3 125.7(5) . . ?
C2_8 C3_8 C4_8 107.7(5) . . ?
C2_8 C3_8 C8_8 126.3(7) . . ?
C4_8 C3_8 C8_8 125.9(6) . . ?
C2_8 C3_8 Al3 73.0(3) . . ?
C4_8 C3_8 Al3 69.5(4) . . ?
C8_8 C3_8 Al3 125.3(5) . . ?
C5_8 C4_8 C3_8 107.0(6) . . ?
C5_8 C4_8 C7_8 127.8(7) . . ?
C3_8 C4_8 C7_8 125.1(7) . . ?
C5_8 C4_8 Al3 72.5(4) . . ?
C3_8 C4_8 Al3 72.6(4) . . ?
C7_8 C4_8 Al3 123.2(5) . . ?
C4_8 C5_8 C1_8 108.2(6) . . ?
C4_8 C5_8 C6_8 125.6(8) . . ?
C1_8 C5_8 C6_8 126.3(8) . . ?
C4_8 C5_8 Al3 70.0(4) . . ?
C1_8 C5_8 Al3 72.8(4) . . ?
C6_8 C5_8 Al3 123.6(6) . . ?
C5_8 C6_8 H6A_8 109.5 . . ?
C5_8 C6_8 H6B_8 109.5 . . ?
H6A_8 C6_8 H6B_8 109.5 . . ?
C5_8 C6_8 H6C_8 109.5 . . ?
H6A_8 C6_8 H6C_8 109.5 . . ?
H6B_8 C6_8 H6C_8 109.5 . . ?
C4_8 C7_8 H7A_8 109.5 . . ?
C4_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
C4_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
C3_8 C8_8 H8A_8 109.5 . . ?
C3_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C3_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C2_8 C9_8 H9A_8 109.5 . . ?
C2_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
C2_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C1_8 C10_8 H10A_8 109.5 . . ?
C1_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
C1_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
C5_9 C1_9 C2_9 107.5(7) . . ?
C5_9 C1_9 C10_9 124.1(9) . . ?
C2_9 C1_9 C10_9 128.4(9) . . ?
C5_9 C1_9 Al1 72.8(5) . . ?
C2_9 C1_9 Al1 70.0(4) . . ?
C10_9 C1_9 Al1 122.8(6) . . ?
C1_9 C2_9 C3_9 107.7(7) . . ?
C1_9 C2_9 C9_9 126.1(10) . . ?
C3_9 C2_9 C9_9 126.2(10) . . ?
C1_9 C2_9 Al1 72.0(5) . . ?
C3_9 C2_9 Al1 72.3(5) . . ?
C9_9 C2_9 Al1 123.2(7) . . ?
C4_9 C3_9 C2_9 108.3(7) . . ?
C4_9 C3_9 C8_9 124.2(9) . . ?
C2_9 C3_9 C8_9 127.3(10) . . ?
C4_9 C3_9 Al1 73.2(5) . . ?
C2_9 C3_9 Al1 69.7(4) . . ?
C8_9 C3_9 Al1 126.6(7) . . ?
C3_9 C4_9 C5_9 108.1(7) . . ?
C3_9 C4_9 C7_9 126.8(9) . . ?
C5_9 C4_9 C7_9 125.0(9) . . ?
C3_9 C4_9 Al1 70.1(5) . . ?
C5_9 C4_9 Al1 71.2(5) . . ?
C7_9 C4_9 Al1 127.2(7) . . ?
C4_9 C5_9 C1_9 108.4(7) . . ?
C4_9 C5_9 C6_9 125.4(9) . . ?
C1_9 C5_9 C6_9 126.2(9) . . ?
C4_9 C5_9 Al1 72.0(5) . . ?
C1_9 C5_9 Al1 69.9(5) . . ?
C6_9 C5_9 Al1 125.5(7) . . ?
C5_9 C6_9 H6A_9 109.5 . . ?
C5_9 C6_9 H6B_9 109.5 . . ?
H6A_9 C6_9 H6B_9 109.5 . . ?
C5_9 C6_9 H6C_9 109.5 . . ?
H6A_9 C6_9 H6C_9 109.5 . . ?
H6B_9 C6_9 H6C_9 109.5 . . ?
C4_9 C7_9 H7A_9 109.5 . . ?
C4_9 C7_9 H7B_9 109.5 . . ?
H7A_9 C7_9 H7B_9 109.5 . . ?
C4_9 C7_9 H7C_9 109.5 . . ?
H7A_9 C7_9 H7C_9 109.5 . . ?
H7B_9 C7_9 H7C_9 109.5 . . ?
C3_9 C8_9 H8A_9 109.5 . . ?
C3_9 C8_9 H8B_9 109.5 . . ?
H8A_9 C8_9 H8B_9 109.5 . . ?
C3_9 C8_9 H8C_9 109.5 . . ?
H8A_9 C8_9 H8C_9 109.5 . . ?
H8B_9 C8_9 H8C_9 109.5 . . ?
C2_9 C9_9 H9A_9 109.5 . . ?
C2_9 C9_9 H9B_9 109.5 . . ?
H9A_9 C9_9 H9B_9 109.5 . . ?
C2_9 C9_9 H9C_9 109.5 . . ?
H9A_9 C9_9 H9C_9 109.5 . . ?
H9B_9 C9_9 H9C_9 109.5 . . ?
C1_9 C10_9 H10A_9 109.5 . . ?
C1_9 C10_9 H10B_9 109.5 . . ?
H10A_9 C10_9 H10B_9 109.5 . . ?
C1_9 C10_9 H10C_9 109.5 . . ?
H10A_9 C10_9 H10C_9 109.5 . . ?
H10B_9 C10_9 H10C_9 109.5 . . ?
C5_10 C1_10 C2_10 108.9(7) . . ?
C5_10 C1_10 C10_10 125.6(8) . . ?
C2_10 C1_10 C10_10 125.5(7) . . ?
C5_10 C1_10 Al7 71.7(5) . . ?
C2_10 C1_10 Al7 71.1(4) . . ?
C10_10 C1_10 Al7 125.5(6) . . ?
C1_10 C2_10 C3_10 108.1(6) . . ?
C1_10 C2_10 C9_10 123.9(8) . . ?
C3_10 C2_10 C9_10 127.9(9) . . ?
C1_10 C2_10 Al7 71.9(4) . . ?
C3_10 C2_10 Al7 71.3(4) . . ?
C9_10 C2_10 Al7 125.4(7) . . ?
C2_10 C3_10 C4_10 107.1(7) . . ?
C2_10 C3_10 C8_10 125.4(10) . . ?
C4_10 C3_10 C8_10 127.5(10) . . ?
C2_10 C3_10 Al7 71.2(4) . . ?
C4_10 C3_10 Al7 71.0(5) . . ?
C8_10 C3_10 Al7 124.2(7) . . ?
C5_10 C4_10 C3_10 108.1(7) . . ?
C5_10 C4_10 C7_10 126.0(10) . . ?
C3_10 C4_10 C7_10 125.9(10) . . ?
C5_10 C4_10 Al7 72.1(5) . . ?
C3_10 C4_10 Al7 71.3(5) . . ?
C7_10 C4_10 Al7 123.1(7) . . ?
C1_10 C5_10 C4_10 107.8(7) . . ?
C1_10 C5_10 C6_10 126.8(9) . . ?
C4_10 C5_10 C6_10 125.3(8) . . ?
C1_10 C5_10 Al7 71.5(5) . . ?
C4_10 C5_10 Al7 70.7(5) . . ?
C6_10 C5_10 Al7 124.0(7) . . ?
C5_10 C6_10 H6A_10 109.5 . . ?
C5_10 C6_10 H6B_10 109.5 . . ?
H6A_10 C6_10 H6B_10 109.5 . . ?
C5_10 C6_10 H6C_10 109.5 . . ?
H6A_10 C6_10 H6C_10 109.5 . . ?
H6B_10 C6_10 H6C_10 109.5 . . ?
C4_10 C7_10 H7A_10 109.5 . . ?
C4_10 C7_10 H7B_10 109.5 . . ?
H7A_10 C7_10 H7B_10 109.5 . . ?
C4_10 C7_10 H7C_10 109.5 . . ?
H7A_10 C7_10 H7C_10 109.5 . . ?
H7B_10 C7_10 H7C_10 109.5 . . ?
C3_10 C8_10 H8A_10 109.5 . . ?
C3_10 C8_10 H8B_10 109.5 . . ?
H8A_10 C8_10 H8B_10 109.5 . . ?
C3_10 C8_10 H8C_10 109.5 . . ?
H8A_10 C8_10 H8C_10 109.5 . . ?
H8B_10 C8_10 H8C_10 109.5 . . ?
C2_10 C9_10 H9A_10 109.5 . . ?
C2_10 C9_10 H9B_10 109.5 . . ?
H9A_10 C9_10 H9B_10 109.5 . . ?
C2_10 C9_10 H9C_10 109.5 . . ?
H9A_10 C9_10 H9C_10 109.5 . . ?
H9B_10 C9_10 H9C_10 109.5 . . ?
C1_10 C10_10 H10A_10 109.5 . . ?
C1_10 C10_10 H10B_10 109.5 . . ?
H10A_10 C10_10 H10B_10 109.5 . . ?
C1_10 C10_10 H10C_10 109.5 . . ?
H10A_10 C10_10 H10C_10 109.5 . . ?
H10B_10 C10_10 H10C_10 109.5 . . ?
C2_11 C1_11 C5_11 106.7(6) . . ?
C2_11 C1_11 C10_11 125.6(7) . . ?
C5_11 C1_11 C10_11 127.8(7) . . ?
C2_11 C1_11 Al8 71.5(3) . . ?
C5_11 C1_11 Al8 69.9(4) . . ?
C10_11 C1_11 Al8 123.2(5) . . ?
C1_11 C2_11 C3_11 109.7(6) . . ?
C1_11 C2_11 C9_11 125.1(6) . . ?
C3_11 C2_11 C9_11 125.2(6) . . ?
C1_11 C2_11 Al8 71.8(3) . . ?
C3_11 C2_11 Al8 71.7(3) . . ?
C9_11 C2_11 Al8 122.7(4) . . ?
C4_11 C3_11 C2_11 107.5(6) . . ?
C4_11 C3_11 C8_11 127.1(7) . . ?
C2_11 C3_11 C8_11 125.4(6) . . ?
C4_11 C3_11 Al8 70.5(4) . . ?
C2_11 C3_11 Al8 71.4(3) . . ?
C8_11 C3_11 Al8 123.6(5) . . ?
C3_11 C4_11 C5_11 108.3(6) . . ?
C3_11 C4_11 C7_11 126.6(8) . . ?
C5_11 C4_11 C7_11 125.0(7) . . ?
C3_11 C4_11 Al8 72.6(4) . . ?
C5_11 C4_11 Al8 71.0(4) . . ?
C7_11 C4_11 Al8 125.5(5) . . ?
C4_11 C5_11 C1_11 107.8(6) . . ?
C4_11 C5_11 C6_11 126.8(8) . . ?
C1_11 C5_11 C6_11 125.2(8) . . ?
C4_11 C5_11 Al8 71.3(4) . . ?
C1_11 C5_11 Al8 72.3(4) . . ?
C6_11 C5_11 Al8 125.9(6) . . ?
C5_11 C6_11 H6A_11 109.5 . . ?
C5_11 C6_11 H6B_11 109.5 . . ?
H6A_11 C6_11 H6B_11 109.5 . . ?
C5_11 C6_11 H6C_11 109.5 . . ?
H6A_11 C6_11 H6C_11 109.5 . . ?
H6B_11 C6_11 H6C_11 109.5 . . ?
C4_11 C7_11 H7A_11 109.5 . . ?
C4_11 C7_11 H7B_11 109.5 . . ?
H7A_11 C7_11 H7B_11 109.5 . . ?
C4_11 C7_11 H7C_11 109.5 . . ?
H7A_11 C7_11 H7C_11 109.5 . . ?
H7B_11 C7_11 H7C_11 109.5 . . ?
C3_11 C8_11 H8A_11 109.5 . . ?
C3_11 C8_11 H8B_11 109.5 . . ?
H8A_11 C8_11 H8B_11 109.5 . . ?
C3_11 C8_11 H8C_11 109.5 . . ?
H8A_11 C8_11 H8C_11 109.5 . . ?
H8B_11 C8_11 H8C_11 109.5 . . ?
C2_11 C9_11 H9A_11 109.5 . . ?
C2_11 C9_11 H9B_11 109.5 . . ?
H9A_11 C9_11 H9B_11 109.5 . . ?
C2_11 C9_11 H9C_11 109.5 . . ?
H9A_11 C9_11 H9C_11 109.5 . . ?
H9B_11 C9_11 H9C_11 109.5 . . ?
C1_11 C10_11 H10A_11 109.5 . . ?
C1_11 C10_11 H10B_11 109.5 . . ?
H10A_11 C10_11 H10B_11 109.5 . . ?
C1_11 C10_11 H10C_11 109.5 . . ?
H10A_11 C10_11 H10C_11 109.5 . . ?
H10B_11 C10_11 H10C_11 109.5 . . ?
C2_12 C1_12 C5_12 108.0(6) . . ?
C2_12 C1_12 C10_12 125.1(7) . . ?
C5_12 C1_12 C10_12 126.9(7) . . ?
C2_12 C1_12 Al9 71.2(4) . . ?
C5_12 C1_12 Al9 70.9(4) . . ?
C10_12 C1_12 Al9 123.0(5) . . ?
C1_12 C2_12 C3_12 108.6(6) . . ?
C1_12 C2_12 C9_12 124.9(8) . . ?
C3_12 C2_12 C9_12 126.5(8) . . ?
C1_12 C2_12 Al9 72.1(4) . . ?
C3_12 C2_12 Al9 71.5(4) . . ?
C9_12 C2_12 Al9 122.0(5) . . ?
C2_12 C3_12 C4_12 107.8(6) . . ?
C2_12 C3_12 C8_12 126.7(7) . . ?
C4_12 C3_12 C8_12 125.5(7) . . ?
C2_12 C3_12 Al9 71.6(4) . . ?
C4_12 C3_12 Al9 70.6(4) . . ?
C8_12 C3_12 Al9 122.8(5) . . ?
C3_12 C4_12 C5_12 107.4(6) . . ?
C3_12 C4_12 C7_12 126.8(8) . . ?
C5_12 C4_12 C7_12 125.5(7) . . ?
C3_12 C4_12 Al9 72.0(4) . . ?
C5_12 C4_12 Al9 71.8(4) . . ?
C7_12 C4_12 Al9 126.8(5) . . ?
C1_12 C5_12 C4_12 108.1(6) . . ?
C1_12 C5_12 C6_12 127.6(7) . . ?
C4_12 C5_12 C6_12 124.1(7) . . ?
C1_12 C5_12 Al9 72.3(4) . . ?
C4_12 C5_12 Al9 70.7(4) . . ?
C6_12 C5_12 Al9 125.7(6) . . ?
C5_12 C6_12 H6A_12 109.5 . . ?
C5_12 C6_12 H6B_12 109.5 . . ?
H6A_12 C6_12 H6B_12 109.5 . . ?
C5_12 C6_12 H6C_12 109.5 . . ?
H6A_12 C6_12 H6C_12 109.5 . . ?
H6B_12 C6_12 H6C_12 109.5 . . ?
C4_12 C7_12 H7A_12 109.5 . . ?
C4_12 C7_12 H7B_12 109.5 . . ?
H7A_12 C7_12 H7B_12 109.5 . . ?
C4_12 C7_12 H7C_12 109.5 . . ?
H7A_12 C7_12 H7C_12 109.5 . . ?
H7B_12 C7_12 H7C_12 109.5 . . ?
C3_12 C8_12 H8A_12 109.5 . . ?
C3_12 C8_12 H8B_12 109.5 . . ?
H8A_12 C8_12 H8B_12 109.5 . . ?
C3_12 C8_12 H8C_12 109.5 . . ?
H8A_12 C8_12 H8C_12 109.5 . . ?
H8B_12 C8_12 H8C_12 109.5 . . ?
C2_12 C9_12 H9A_12 109.5 . . ?
C2_12 C9_12 H9B_12 109.5 . . ?
H9A_12 C9_12 H9B_12 109.5 . . ?
C2_12 C9_12 H9C_12 109.5 . . ?
H9A_12 C9_12 H9C_12 109.5 . . ?
H9B_12 C9_12 H9C_12 109.5 . . ?
C1_12 C10_12 H10A_12 109.5 . . ?
C1_12 C10_12 H10B_12 109.5 . . ?
H10A_12 C10_12 H10B_12 109.5 . . ?
C1_12 C10_12 H10C_12 109.5 . . ?
H10A_12 C10_12 H10C_12 109.5 . . ?
H10B_12 C10_12 H10C_12 109.5 . . ?
C1_16 O1_16 Al14 150.0(10) . . ?
O1_16 C1_16 C2_16 112.2(9) . . ?
O1_16 C1_16 C4_16 109.3(9) . . ?
C2_16 C1_16 C4_16 109.6(8) . . ?
O1_16 C1_16 C3_16 108.9(9) . . ?
C2_16 C1_16 C3_16 109.8(8) . . ?
C4_16 C1_16 C3_16 106.9(8) . . ?
F3_16 C2_16 F1_16 106.9(9) . . ?
F3_16 C2_16 F2_16 107.6(9) . . ?
F1_16 C2_16 F2_16 109.6(10) . . ?
F3_16 C2_16 C1_16 111.2(8) . . ?
F1_16 C2_16 C1_16 109.6(9) . . ?
F2_16 C2_16 C1_16 111.7(8) . . ?
F4_16 C3_16 F6_16 107.9(9) . . ?
F4_16 C3_16 F5_16 107.6(10) . . ?
F6_16 C3_16 F5_16 111.2(10) . . ?
F4_16 C3_16 C1_16 110.0(9) . . ?
F6_16 C3_16 C1_16 110.6(9) . . ?
F5_16 C3_16 C1_16 109.5(9) . . ?
F9_16 C4_16 F8_16 111.0(10) . . ?
F9_16 C4_16 F7_16 107.9(10) . . ?
F8_16 C4_16 F7_16 107.0(9) . . ?
F9_16 C4_16 C1_16 110.6(9) . . ?
F8_16 C4_16 C1_16 110.7(9) . . ?
F7_16 C4_16 C1_16 109.5(9) . . ?
C1_17 O1_17 Al14 151.8(6) . . ?
O1_17 C1_17 C4_17 110.4(7) . . ?
O1_17 C1_17 C2_17 109.6(7) . . ?
C4_17 C1_17 C2_17 111.7(7) . . ?
O1_17 C1_17 C3_17 110.2(7) . . ?
C4_17 C1_17 C3_17 107.2(7) . . ?
C2_17 C1_17 C3_17 107.7(7) . . ?
F3_17 C2_17 F2_17 108.8(8) . . ?
F3_17 C2_17 F1_17 105.9(9) . . ?
F2_17 C2_17 F1_17 109.3(9) . . ?
F3_17 C2_17 C1_17 111.0(8) . . ?
F2_17 C2_17 C1_17 112.8(8) . . ?
F1_17 C2_17 C1_17 108.7(8) . . ?
F4_17 C3_17 F5_17 108.5(9) . . ?
F4_17 C3_17 F6_17 107.8(9) . . ?
F5_17 C3_17 F6_17 108.5(8) . . ?
F4_17 C3_17 C1_17 110.7(8) . . ?
F5_17 C3_17 C1_17 110.1(8) . . ?
F6_17 C3_17 C1_17 111.3(8) . . ?
F7_17 C4_17 F9_17 109.2(10) . . ?
F7_17 C4_17 F8_17 107.7(9) . . ?
F9_17 C4_17 F8_17 106.9(9) . . ?
F7_17 C4_17 C1_17 111.9(9) . . ?
F9_17 C4_17 C1_17 108.8(8) . . ?
F8_17 C4_17 C1_17 112.2(8) . . ?
C1_18 O1_18 Al14 144.8(8) . . ?
O1_18 C1_18 C4_18 114.0(10) . . ?
O1_18 C1_18 C2_18 112.9(9) . . ?
C4_18 C1_18 C2_18 109.5(8) . . ?
O1_18 C1_18 C3_18 106.4(8) . . ?
C4_18 C1_18 C3_18 107.9(8) . . ?
C2_18 C1_18 C3_18 105.7(8) . . ?
F1_18 C2_18 F2_18 109.6(10) . . ?
F1_18 C2_18 F3_18 103.8(10) . . ?
F2_18 C2_18 F3_18 109.8(10) . . ?
F1_18 C2_18 C1_18 111.2(9) . . ?
F2_18 C2_18 C1_18 111.9(10) . . ?
F3_18 C2_18 C1_18 110.1(9) . . ?
F5_18 C3_18 F4_18 105.9(10) . . ?
F5_18 C3_18 F6_18 109.5(11) . . ?
F4_18 C3_18 F6_18 115.9(12) . . ?
F5_18 C3_18 C1_18 108.8(9) . . ?
F4_18 C3_18 C1_18 107.6(9) . . ?
F6_18 C3_18 C1_18 108.9(11) . . ?
F7_18 C4_18 F8_18 109.0(10) . . ?
F7_18 C4_18 F9_18 105.6(11) . . ?
F8_18 C4_18 F9_18 104.2(10) . . ?
F7_18 C4_18 C1_18 112.2(9) . . ?
F8_18 C4_18 C1_18 113.7(10) . . ?
F9_18 C4_18 C1_18 111.6(9) . . ?
C1_19 O1_19 Al14 150.5(14) . . ?
O1_19 C1_19 C2_19 109.6(11) . . ?
O1_19 C1_19 C3_19 110.4(10) . . ?
C2_19 C1_19 C3_19 110.2(9) . . ?
O1_19 C1_19 C4_19 105.8(11) . . ?
C2_19 C1_19 C4_19 110.6(9) . . ?
C3_19 C1_19 C4_19 110.1(9) . . ?
F2_19 C2_19 F1_19 100.6(11) . . ?
F2_19 C2_19 F3_19 109.6(12) . . ?
F1_19 C2_19 F3_19 110.7(12) . . ?
F2_19 C2_19 C1_19 115.6(11) . . ?
F1_19 C2_19 C1_19 110.4(10) . . ?
F3_19 C2_19 C1_19 109.6(10) . . ?
F5_19 C3_19 F4_19 104.5(12) . . ?
F5_19 C3_19 F6_19 98.7(11) . . ?
F4_19 C3_19 F6_19 112.3(11) . . ?
F5_19 C3_19 C1_19 108.9(10) . . ?
F4_19 C3_19 C1_19 113.5(10) . . ?
F6_19 C3_19 C1_19 117.0(11) . . ?
F7_19 C4_19 F8_19 106.1(12) . . ?
F7_19 C4_19 F9_19 112.9(12) . . ?
F8_19 C4_19 F9_19 107.7(11) . . ?
F7_19 C4_19 C1_19 108.3(11) . . ?
F8_19 C4_19 C1_19 110.8(11) . . ?
F9_19 C4_19 C1_19 110.9(10) . . ?
C1_20 O1_20 Al12 153.8(8) . . ?
O1_20 C1_20 C3_20 111.2(8) . . ?
O1_20 C1_20 C4_20 111.6(7) . . ?
C3_20 C1_20 C4_20 108.4(7) . . ?
O1_20 C1_20 C2_20 106.0(7) . . ?
C3_20 C1_20 C2_20 109.9(7) . . ?
C4_20 C1_20 C2_20 109.7(7) . . ?
F3_20 C2_20 F1_20 111.1(9) . . ?
F3_20 C2_20 F2_20 103.7(8) . . ?
F1_20 C2_20 F2_20 109.6(8) . . ?
F3_20 C2_20 C1_20 109.7(8) . . ?
F1_20 C2_20 C1_20 110.7(7) . . ?
F2_20 C2_20 C1_20 111.9(8) . . ?
F6_20 C3_20 F5_20 103.9(9) . . ?
F6_20 C3_20 F4_20 113.0(10) . . ?
F5_20 C3_20 F4_20 107.8(9) . . ?
F6_20 C3_20 C1_20 112.0(9) . . ?
F5_20 C3_20 C1_20 112.0(8) . . ?
F4_20 C3_20 C1_20 108.1(8) . . ?
F9_20 C4_20 F8_20 108.9(9) . . ?
F9_20 C4_20 F7_20 108.1(8) . . ?
F8_20 C4_20 F7_20 108.3(8) . . ?
F9_20 C4_20 C1_20 109.6(8) . . ?
F8_20 C4_20 C1_20 111.1(8) . . ?
F7_20 C4_20 C1_20 110.8(8) . . ?
C1_21 O1_21 Al12 147.8(9) . . ?
O1_21 C1_21 C3_21 112.5(9) . . ?
O1_21 C1_21 C4_21 108.5(9) . . ?
C3_21 C1_21 C4_21 108.9(9) . . ?
O1_21 C1_21 C2_21 109.8(9) . . ?
C3_21 C1_21 C2_21 107.2(9) . . ?
C4_21 C1_21 C2_21 109.9(9) . . ?
F1_21 C2_21 F2_21 110.3(11) . . ?
F1_21 C2_21 F3_21 105.8(12) . . ?
F2_21 C2_21 F3_21 109.4(12) . . ?
F1_21 C2_21 C1_21 110.4(10) . . ?
F2_21 C2_21 C1_21 111.7(11) . . ?
F3_21 C2_21 C1_21 109.1(10) . . ?
F4_21 C3_21 F5_21 104.6(11) . . ?
F4_21 C3_21 F6_21 108.0(10) . . ?
F5_21 C3_21 F6_21 107.6(10) . . ?
F4_21 C3_21 C1_21 111.0(9) . . ?
F5_21 C3_21 C1_21 112.3(9) . . ?
F6_21 C3_21 C1_21 113.0(10) . . ?
F9_21 C4_21 F7_21 107.0(12) . . ?
F9_21 C4_21 F8_21 106.9(10) . . ?
F7_21 C4_21 F8_21 107.5(12) . . ?
F9_21 C4_21 C1_21 110.6(9) . . ?
F7_21 C4_21 C1_21 113.0(12) . . ?
F8_21 C4_21 C1_21 111.6(10) . . ?
C1_22 O1_22 Al12 151.8(12) . . ?
O1_22 C1_22 C3_22 113.0(11) . . ?
O1_22 C1_22 C2_22 108.9(10) . . ?
C3_22 C1_22 C2_22 107.8(10) . . ?
O1_22 C1_22 C4_22 106.4(10) . . ?
C3_22 C1_22 C4_22 111.3(10) . . ?
C2_22 C1_22 C4_22 109.5(10) . . ?
F2_22 C2_22 F1_22 108.7(11) . . ?
F2_22 C2_22 F3_22 109.4(11) . . ?
F1_22 C2_22 F3_22 104.1(11) . . ?
F2_22 C2_22 C1_22 111.6(10) . . ?
F1_22 C2_22 C1_22 109.1(10) . . ?
F3_22 C2_22 C1_22 113.7(10) . . ?
F4_22 C3_22 F6_22 104.3(14) . . ?
F4_22 C3_22 F5_22 105.5(15) . . ?
F6_22 C3_22 F5_22 108.6(13) . . ?
F4_22 C3_22 C1_22 114.9(13) . . ?
F6_22 C3_22 C1_22 113.4(14) . . ?
F5_22 C3_22 C1_22 109.7(11) . . ?
F8_22 C4_22 F9_22 108.8(13) . . ?
F8_22 C4_22 F7_22 109.2(13) . . ?
F9_22 C4_22 F7_22 105.7(14) . . ?
F8_22 C4_22 C1_22 112.5(12) . . ?
F9_22 C4_22 C1_22 112.6(12) . . ?
F7_22 C4_22 C1_22 107.7(12) . . ?
C1_23 O1_23 Al12 148.6(17) . . ?
O1_23 C1_23 C2_23 111.3(12) . . ?
O1_23 C1_23 C4_23 108.9(11) . . ?
C2_23 C1_23 C4_23 109.5(9) . . ?
O1_23 C1_23 C3_23 109.6(11) . . ?
C2_23 C1_23 C3_23 108.5(8) . . ?
C4_23 C1_23 C3_23 109.0(8) . . ?
F3_23 C2_23 F2_23 107.5(13) . . ?
F3_23 C2_23 F1_23 106.5(12) . . ?
F2_23 C2_23 F1_23 106.3(11) . . ?
F3_23 C2_23 C1_23 110.9(12) . . ?
F2_23 C2_23 C1_23 113.6(12) . . ?
F1_23 C2_23 C1_23 111.7(10) . . ?
F6_23 C3_23 F5_23 108.0(10) . . ?
F6_23 C3_23 F4_23 110.3(10) . . ?
F5_23 C3_23 F4_23 103.7(10) . . ?
F6_23 C3_23 C1_23 113.1(9) . . ?
F5_23 C3_23 C1_23 111.8(9) . . ?
F4_23 C3_23 C1_23 109.6(9) . . ?
F9_23 C4_23 F7_23 103.7(11) . . ?
F9_23 C4_23 F8_23 108.9(10) . . ?
F7_23 C4_23 F8_23 110.4(12) . . ?
F9_23 C4_23 C1_23 111.2(9) . . ?
F7_23 C4_23 C1_23 110.7(10) . . ?
F8_23 C4_23 C1_23 111.7(9) . . ?
C1_24 O1_24 Al11 150.1(6) . . ?
O1_24 C1_24 C3_24 104.6(6) . . ?
O1_24 C1_24 C4_24 110.1(6) . . ?
C3_24 C1_24 C4_24 111.0(6) . . ?
O1_24 C1_24 C2_24 114.8(7) . . ?
C3_24 C1_24 C2_24 109.1(6) . . ?
C4_24 C1_24 C2_24 107.3(6) . . ?
F1_24 C2_24 F3_24 107.9(7) . . ?
F1_24 C2_24 F2_24 107.7(6) . . ?
F3_24 C2_24 F2_24 107.3(7) . . ?
F1_24 C2_24 C1_24 111.9(6) . . ?
F3_24 C2_24 C1_24 109.2(7) . . ?
F2_24 C2_24 C1_24 112.6(6) . . ?
F6_24 C3_24 F4_24 102.8(7) . . ?
F6_24 C3_24 F5_24 108.6(7) . . ?
F4_24 C3_24 F5_24 109.3(7) . . ?
F6_24 C3_24 C1_24 113.1(7) . . ?
F4_24 C3_24 C1_24 114.4(7) . . ?
F5_24 C3_24 C1_24 108.5(7) . . ?
F9_24 C4_24 F8_24 108.8(7) . . ?
F9_24 C4_24 F7_24 108.9(7) . . ?
F8_24 C4_24 F7_24 105.2(7) . . ?
F9_24 C4_24 C1_24 112.6(7) . . ?
F8_24 C4_24 C1_24 112.1(6) . . ?
F7_24 C4_24 C1_24 108.9(7) . . ?
C1_25 O1_25 Al11 146.7(4) . . ?
O1_25 C1_25 C4_25 106.8(5) . . ?
O1_25 C1_25 C2_25 109.6(5) . . ?
C4_25 C1_25 C2_25 110.0(5) . . ?
O1_25 C1_25 C3_25 112.1(5) . . ?
C4_25 C1_25 C3_25 109.9(6) . . ?
C2_25 C1_25 C3_25 108.4(6) . . ?
F3_25 C2_25 F1_25 107.4(7) . . ?
F3_25 C2_25 F2_25 108.0(6) . . ?
F1_25 C2_25 F2_25 106.6(6) . . ?
F3_25 C2_25 C1_25 112.4(5) . . ?
F1_25 C2_25 C1_25 110.9(6) . . ?
F2_25 C2_25 C1_25 111.4(6) . . ?
F4_25 C3_25 F6_25 109.8(7) . . ?
F4_25 C3_25 F5_25 105.8(6) . . ?
F6_25 C3_25 F5_25 106.8(6) . . ?
F4_25 C3_25 C1_25 109.6(6) . . ?
F6_25 C3_25 C1_25 113.3(6) . . ?
F5_25 C3_25 C1_25 111.2(6) . . ?
F9_25 C4_25 F7_25 109.0(7) . . ?
F9_25 C4_25 F8_25 108.3(6) . . ?
F7_25 C4_25 F8_25 105.4(7) . . ?
F9_25 C4_25 C1_25 112.2(6) . . ?
F7_25 C4_25 C1_25 109.1(6) . . ?
F8_25 C4_25 C1_25 112.7(6) . . ?
C1_26 O1_26 Al11 145.6(14) . . ?
O1_26 C1_26 C4_26 114.5(9) . . ?
O1_26 C1_26 C3_26 111.3(11) . . ?
C4_26 C1_26 C3_26 108.1(8) . . ?
O1_26 C1_26 C2_26 104.7(10) . . ?
C4_26 C1_26 C2_26 109.5(8) . . ?
C3_26 C1_26 C2_26 108.6(8) . . ?
F3_26 C2_26 F1_26 106.8(10) . . ?
F3_26 C2_26 F2_26 107.7(10) . . ?
F1_26 C2_26 F2_26 111.3(10) . . ?
F3_26 C2_26 C1_26 109.6(9) . . ?
F1_26 C2_26 C1_26 110.0(9) . . ?
F2_26 C2_26 C1_26 111.3(10) . . ?
F6_26 C3_26 F5_26 109.4(11) . . ?
F6_26 C3_26 F4_26 105.7(10) . . ?
F5_26 C3_26 F4_26 105.3(10) . . ?
F6_26 C3_26 C1_26 115.2(11) . . ?
F5_26 C3_26 C1_26 109.7(9) . . ?
F4_26 C3_26 C1_26 111.0(9) . . ?
F7_26 C4_26 F9_26 106.8(10) . . ?
F7_26 C4_26 F8_26 107.3(13) . . ?
F9_26 C4_26 F8_26 106.4(12) . . ?
F7_26 C4_26 C1_26 111.3(9) . . ?
F9_26 C4_26 C1_26 112.3(9) . . ?
F8_26 C4_26 C1_26 112.3(11) . . ?
C1_27 O1_27 Al11 146.9(6) . . ?
O1_27 C1_27 C2_27 110.5(7) . . ?
O1_27 C1_27 C3_27 107.4(7) . . ?
C2_27 C1_27 C3_27 110.4(7) . . ?
O1_27 C1_27 C4_27 109.3(7) . . ?
C2_27 C1_27 C4_27 110.1(7) . . ?
C3_27 C1_27 C4_27 109.1(7) . . ?
F3_27 C2_27 F2_27 107.4(10) . . ?
F3_27 C2_27 F1_27 107.5(9) . . ?
F2_27 C2_27 F1_27 106.9(10) . . ?
F3_27 C2_27 C1_27 110.7(8) . . ?
F2_27 C2_27 C1_27 112.2(9) . . ?
F1_27 C2_27 C1_27 111.9(8) . . ?
F4_27 C3_27 F6_27 109.5(9) . . ?
F4_27 C3_27 F5_27 106.7(10) . . ?
F6_27 C3_27 F5_27 107.2(9) . . ?
F4_27 C3_27 C1_27 112.3(8) . . ?
F6_27 C3_27 C1_27 110.7(9) . . ?
F5_27 C3_27 C1_27 110.2(8) . . ?
F9_27 C4_27 F8_27 107.6(10) . . ?
F9_27 C4_27 F7_27 108.6(9) . . ?
F8_27 C4_27 F7_27 107.4(10) . . ?
F9_27 C4_27 C1_27 110.7(8) . . ?
F8_27 C4_27 C1_27 111.9(9) . . ?
F7_27 C4_27 C1_27 110.5(8) . . ?
C1_28 O1_28 Al10 152.4(9) . . ?
O1_28 C1_28 C4_28 109.1(8) . . ?
O1_28 C1_28 C3_28 109.5(9) . . ?
C4_28 C1_28 C3_28 109.6(8) . . ?
O1_28 C1_28 C2_28 110.2(9) . . ?
C4_28 C1_28 C2_28 108.7(7) . . ?
C3_28 C1_28 C2_28 109.8(7) . . ?
F1_28 C2_28 F2_28 109.4(9) . . ?
F1_28 C2_28 F3_28 108.3(9) . . ?
F2_28 C2_28 F3_28 106.8(9) . . ?
F1_28 C2_28 C1_28 111.7(9) . . ?
F2_28 C2_28 C1_28 111.4(8) . . ?
F3_28 C2_28 C1_28 109.1(8) . . ?
F4_28 C3_28 F5_28 106.8(9) . . ?
F4_28 C3_28 F6_28 108.8(9) . . ?
F5_28 C3_28 F6_28 106.1(9) . . ?
F4_28 C3_28 C1_28 111.7(8) . . ?
F5_28 C3_28 C1_28 110.8(8) . . ?
F6_28 C3_28 C1_28 112.4(8) . . ?
F9_28 C4_28 F7_28 108.9(10) . . ?
F9_28 C4_28 F8_28 109.1(10) . . ?
F7_28 C4_28 F8_28 108.3(9) . . ?
F9_28 C4_28 C1_28 110.3(8) . . ?
F7_28 C4_28 C1_28 109.9(8) . . ?
F8_28 C4_28 C1_28 110.3(8) . . ?
C1_29 O1_29 Al10 152.7(8) . . ?
O1_29 C1_29 C4_29 109.6(8) . . ?
O1_29 C1_29 C2_29 109.5(8) . . ?
C4_29 C1_29 C2_29 110.5(8) . . ?
O1_29 C1_29 C3_29 108.6(8) . . ?
C4_29 C1_29 C3_29 109.7(8) . . ?
C2_29 C1_29 C3_29 109.0(7) . . ?
F3_29 C2_29 F2_29 107.4(10) . . ?
F3_29 C2_29 F1_29 107.5(8) . . ?
F2_29 C2_29 F1_29 107.9(10) . . ?
F3_29 C2_29 C1_29 112.2(8) . . ?
F2_29 C2_29 C1_29 111.5(9) . . ?
F1_29 C2_29 C1_29 110.2(8) . . ?
F4_29 C3_29 F5_29 106.8(9) . . ?
F4_29 C3_29 F6_29 108.4(9) . . ?
F5_29 C3_29 F6_29 108.4(9) . . ?
F4_29 C3_29 C1_29 110.3(8) . . ?
F5_29 C3_29 C1_29 111.3(8) . . ?
F6_29 C3_29 C1_29 111.4(8) . . ?
F9_29 C4_29 F8_29 108.8(9) . . ?
F9_29 C4_29 F7_29 106.1(10) . . ?
F8_29 C4_29 F7_29 106.5(10) . . ?
F9_29 C4_29 C1_29 111.4(8) . . ?
F8_29 C4_29 C1_29 111.9(9) . . ?
F7_29 C4_29 C1_29 111.9(9) . . ?
C1_30 O1_30 Al10 150.5(18) . . ?
O1_30 C1_30 C4_30 110.6(13) . . ?
O1_30 C1_30 C2_30 109.1(13) . . ?
C4_30 C1_30 C2_30 108.9(10) . . ?
O1_30 C1_30 C3_30 110.8(13) . . ?
C4_30 C1_30 C3_30 109.5(10) . . ?
C2_30 C1_30 C3_30 107.9(10) . . ?
F1_30 C2_30 F2_30 107.6(14) . . ?
F1_30 C2_30 F3_30 105.5(14) . . ?
F2_30 C2_30 F3_30 109.9(15) . . ?
F1_30 C2_30 C1_30 111.0(11) . . ?
F2_30 C2_30 C1_30 112.8(14) . . ?
F3_30 C2_30 C1_30 109.8(12) . . ?
F5_30 C3_30 F4_30 107.7(13) . . ?
F5_30 C3_30 F6_30 106.0(13) . . ?
F4_30 C3_30 F6_30 107.7(14) . . ?
F5_30 C3_30 C1_30 113.4(12) . . ?
F4_30 C3_30 C1_30 109.7(11) . . ?
F6_30 C3_30 C1_30 112.0(12) . . ?
F9_30 C4_30 F8_30 107.4(13) . . ?
F9_30 C4_30 F7_30 107.8(15) . . ?
F8_30 C4_30 F7_30 110.0(15) . . ?
F9_30 C4_30 C1_30 111.5(11) . . ?
F8_30 C4_30 C1_30 110.1(12) . . ?
F7_30 C4_30 C1_30 110.0(13) . . ?
C1_31 O1_31 Al13 148.2(8) . . ?
O1_31 C1_31 C2_31 111.1(9) . . ?
O1_31 C1_31 C4_31 111.3(8) . . ?
C2_31 C1_31 C4_31 110.8(8) . . ?
O1_31 C1_31 C3_31 106.7(9) . . ?
C2_31 C1_31 C3_31 106.7(8) . . ?
C4_31 C1_31 C3_31 110.0(8) . . ?
F1_31 C2_31 F3_31 107.4(10) . . ?
F1_31 C2_31 F2_31 107.9(10) . . ?
F3_31 C2_31 F2_31 103.8(9) . . ?
F1_31 C2_31 C1_31 113.5(9) . . ?
F3_31 C2_31 C1_31 112.9(8) . . ?
F2_31 C2_31 C1_31 110.7(9) . . ?
F5_31 C3_31 F6_31 105.7(10) . . ?
F5_31 C3_31 F4_31 109.1(11) . . ?
F6_31 C3_31 F4_31 106.3(11) . . ?
F5_31 C3_31 C1_31 113.3(10) . . ?
F6_31 C3_31 C1_31 110.6(10) . . ?
F4_31 C3_31 C1_31 111.4(9) . . ?
F9_31 C4_31 F7_31 104.7(10) . . ?
F9_31 C4_31 F8_31 105.0(9) . . ?
F7_31 C4_31 F8_31 106.9(10) . . ?
F9_31 C4_31 C1_31 112.6(9) . . ?
F7_31 C4_31 C1_31 112.0(9) . . ?
F8_31 C4_31 C1_31 114.9(9) . . ?
C1_32 O1_32 Al13 147.5(16) . . ?
O1_32 C1_32 C3_32 109.3(11) . . ?
O1_32 C1_32 C2_32 110.9(11) . . ?
C3_32 C1_32 C2_32 111.2(9) . . ?
O1_32 C1_32 C4_32 110.1(12) . . ?
C3_32 C1_32 C4_32 108.3(9) . . ?
C2_32 C1_32 C4_32 107.0(9) . . ?
F3_32 C2_32 F1_32 108.3(11) . . ?
F3_32 C2_32 F2_32 106.6(11) . . ?
F1_32 C2_32 F2_32 111.6(11) . . ?
F3_32 C2_32 C1_32 111.1(10) . . ?
F1_32 C2_32 C1_32 108.4(10) . . ?
F2_32 C2_32 C1_32 110.8(10) . . ?
F6_32 C3_32 F4_32 106.9(12) . . ?
F6_32 C3_32 F5_32 106.9(12) . . ?
F4_32 C3_32 F5_32 109.3(11) . . ?
F6_32 C3_32 C1_32 112.9(11) . . ?
F4_32 C3_32 C1_32 110.8(9) . . ?
F5_32 C3_32 C1_32 110.0(10) . . ?
F8_32 C4_32 F9_32 106.9(11) . . ?
F8_32 C4_32 F7_32 109.8(11) . . ?
F9_32 C4_32 F7_32 106.3(11) . . ?
F8_32 C4_32 C1_32 113.3(11) . . ?
F9_32 C4_32 C1_32 112.0(10) . . ?
F7_32 C4_32 C1_32 108.3(9) . . ?
C1_33 O1_33 Al11 152.7(17) . . ?
O1_33 C1_33 C4_33 112.5(11) . . ?
O1_33 C1_33 C2_33 106.1(11) . . ?
C4_33 C1_33 C2_33 107.8(9) . . ?
O1_33 C1_33 C3_33 109.9(12) . . ?
C4_33 C1_33 C3_33 110.4(9) . . ?
C2_33 C1_33 C3_33 110.0(9) . . ?
F2_33 C2_33 F3_33 108.4(14) . . ?
F2_33 C2_33 F1_33 109.7(15) . . ?
F3_33 C2_33 F1_33 106.5(12) . . ?
F2_33 C2_33 C1_33 112.6(13) . . ?
F3_33 C2_33 C1_33 106.8(10) . . ?
F1_33 C2_33 C1_33 112.5(10) . . ?
F5_33 C3_33 F6_33 109.3(13) . . ?
F5_33 C3_33 F4_33 108.2(12) . . ?
F6_33 C3_33 F4_33 107.2(13) . . ?
F5_33 C3_33 C1_33 110.9(10) . . ?
F6_33 C3_33 C1_33 113.6(12) . . ?
F4_33 C3_33 C1_33 107.4(10) . . ?
C3_33 F5_33 F4_54 136.6(18) . . ?
F7_33 C4_33 F9_33 106.5(12) . . ?
F7_33 C4_33 F8_33 107.0(12) . . ?
F9_33 C4_33 F8_33 106.9(12) . . ?
F7_33 C4_33 C1_33 111.0(11) . . ?
F9_33 C4_33 C1_33 113.0(10) . . ?
F8_33 C4_33 C1_33 112.0(11) . . ?
C1_34 O1_34 Al11 146.9(12) . . ?
O1_34 C1_34 C4_34 111.2(11) . . ?
O1_34 C1_34 C3_34 110.6(11) . . ?
C4_34 C1_34 C3_34 108.8(10) . . ?
O1_34 C1_34 C2_34 106.0(11) . . ?
C4_34 C1_34 C2_34 109.8(10) . . ?
C3_34 C1_34 C2_34 110.3(10) . . ?
F2_34 C2_34 F3_34 106.9(16) . . ?
F2_34 C2_34 F1_34 109.1(17) . . ?
F3_34 C2_34 F1_34 108.1(15) . . ?
F2_34 C2_34 C1_34 111.0(14) . . ?
F3_34 C2_34 C1_34 111.9(12) . . ?
F1_34 C2_34 C1_34 109.7(12) . . ?
F5_34 C3_34 F6_34 105.7(15) . . ?
F5_34 C3_34 F4_34 105.9(14) . . ?
F6_34 C3_34 F4_34 111.1(16) . . ?
F5_34 C3_34 C1_34 110.6(12) . . ?
F6_34 C3_34 C1_34 111.6(14) . . ?
F4_34 C3_34 C1_34 111.6(12) . . ?
F8_34 C4_34 F9_34 105.6(17) . . ?
F8_34 C4_34 F7_34 108.9(17) . . ?
F9_34 C4_34 F7_34 107.7(15) . . ?
F8_34 C4_34 C1_34 112.0(15) . . ?
F9_34 C4_34 C1_34 112.5(13) . . ?
F7_34 C4_34 C1_34 110.0(12) . . ?
C1_35 O1_35 Al10 147.0(10) . . ?
O1_35 C1_35 C2_35 106.9(10) . . ?
O1_35 C1_35 C4_35 113.2(10) . . ?
C2_35 C1_35 C4_35 108.5(9) . . ?
O1_35 C1_35 C3_35 109.9(10) . . ?
C2_35 C1_35 C3_35 109.9(10) . . ?
C4_35 C1_35 C3_35 108.4(10) . . ?
F1_35 C2_35 F2_35 107.8(13) . . ?
F1_35 C2_35 F3_35 108.5(14) . . ?
F2_35 C2_35 F3_35 107.1(12) . . ?
F1_35 C2_35 C1_35 111.5(13) . . ?
F2_35 C2_35 C1_35 113.0(11) . . ?
F3_35 C2_35 C1_35 108.7(10) . . ?
F4_35 C3_35 F5_35 108.9(15) . . ?
F4_35 C3_35 F6_35 106.7(11) . . ?
F5_35 C3_35 F6_35 110.1(14) . . ?
F4_35 C3_35 C1_35 110.8(11) . . ?
F5_35 C3_35 C1_35 108.9(12) . . ?
F6_35 C3_35 C1_35 111.5(11) . . ?
F7_35 C4_35 F9_35 106.7(11) . . ?
F7_35 C4_35 F8_35 108.1(11) . . ?
F9_35 C4_35 F8_35 107.8(12) . . ?
F7_35 C4_35 C1_35 111.8(10) . . ?
F9_35 C4_35 C1_35 110.3(10) . . ?
F8_35 C4_35 C1_35 112.0(11) . . ?
C1_36 O1_36 Al12 148(2) . . ?
O1_36 C1_36 C3_36 107.0(13) . . ?
O1_36 C1_36 C2_36 113.0(12) . . ?
C3_36 C1_36 C2_36 109.8(10) . . ?
O1_36 C1_36 C4_36 110.2(13) . . ?
C3_36 C1_36 C4_36 107.9(9) . . ?
C2_36 C1_36 C4_36 108.8(9) . . ?
F2_36 C2_36 F1_36 105.7(12) . . ?
F2_36 C2_36 F3_36 110.7(11) . . ?
F1_36 C2_36 F3_36 104.7(12) . . ?
F2_36 C2_36 C1_36 113.6(10) . . ?
F1_36 C2_36 C1_36 111.2(11) . . ?
F3_36 C2_36 C1_36 110.5(11) . . ?
F4_36 C3_36 F6_36 108.3(11) . . ?
F4_36 C3_36 F5_36 103.5(14) . . ?
F6_36 C3_36 F5_36 106.3(13) . . ?
F4_36 C3_36 C1_36 115.3(11) . . ?
F6_36 C3_36 C1_36 112.3(11) . . ?
F5_36 C3_36 C1_36 110.4(11) . . ?
F9_36 C4_36 F7_36 105.2(13) . . ?
F9_36 C4_36 F8_36 108.4(15) . . ?
F7_36 C4_36 F8_36 109.5(12) . . ?
F9_36 C4_36 C1_36 110.8(13) . . ?
F7_36 C4_36 C1_36 110.4(10) . . ?
F8_36 C4_36 C1_36 112.3(13) . . ?
C1_37 O1_37 Al13 146.7(11) . . ?
O1_37 C1_37 C2_37 111.2(9) . . ?
O1_37 C1_37 C3_37 109.9(10) . . ?
C2_37 C1_37 C3_37 110.7(9) . . ?
O1_37 C1_37 C4_37 104.8(9) . . ?
C2_37 C1_37 C4_37 110.2(9) . . ?
C3_37 C1_37 C4_37 109.8(9) . . ?
F3_37 C2_37 F1_37 106.9(11) . . ?
F3_37 C2_37 F2_37 107.1(11) . . ?
F1_37 C2_37 F2_37 106.5(11) . . ?
F3_37 C2_37 C1_37 112.7(9) . . ?
F1_37 C2_37 C1_37 110.7(10) . . ?
F2_37 C2_37 C1_37 112.5(10) . . ?
F5_37 C3_37 F4_37 102.5(11) . . ?
F5_37 C3_37 F6_37 109.4(10) . . ?
F4_37 C3_37 F6_37 109.2(10) . . ?
F5_37 C3_37 C1_37 108.8(10) . . ?
F4_37 C3_37 C1_37 117.7(10) . . ?
F6_37 C3_37 C1_37 108.9(9) . . ?
F8_37 C4_37 F9_37 110.9(12) . . ?
F8_37 C4_37 F7_37 102.9(12) . . ?
F9_37 C4_37 F7_37 108.0(12) . . ?
F8_37 C4_37 C1_37 112.7(10) . . ?
F9_37 C4_37 C1_37 111.1(11) . . ?
F7_37 C4_37 C1_37 110.7(10) . . ?
C1_38 O1_38 Al13 147.0(13) . . ?
O1_38 C1_38 C2_38 113.2(11) . . ?
O1_38 C1_38 C4_38 109.8(11) . . ?
C2_38 C1_38 C4_38 108.4(9) . . ?
O1_38 C1_38 C3_38 106.6(10) . . ?
C2_38 C1_38 C3_38 109.0(9) . . ?
C4_38 C1_38 C3_38 109.8(9) . . ?
F2_38 C2_38 F3_38 108.6(11) . . ?
F2_38 C2_38 F1_38 105.9(12) . . ?
F3_38 C2_38 F1_38 108.4(11) . . ?
F2_38 C2_38 C1_38 112.6(11) . . ?
F3_38 C2_38 C1_38 109.4(10) . . ?
F1_38 C2_38 C1_38 111.8(12) . . ?
F6_38 C3_38 F4_38 111.0(12) . . ?
F6_38 C3_38 F5_38 104.6(12) . . ?
F4_38 C3_38 F5_38 104.5(12) . . ?
F6_38 C3_38 C1_38 111.9(11) . . ?
F4_38 C3_38 C1_38 111.8(10) . . ?
F5_38 C3_38 C1_38 112.5(11) . . ?
F8_38 C4_38 F9_38 111.1(12) . . ?
F8_38 C4_38 F7_38 106.7(13) . . ?
F9_38 C4_38 F7_38 103.5(12) . . ?
F8_38 C4_38 C1_38 115.5(11) . . ?
F9_38 C4_38 C1_38 110.8(10) . . ?
F7_38 C4_38 C1_38 108.3(11) . . ?
C1_39 O1_39 Al13 151.6(14) . . ?
O1_39 C1_39 C2_39 114.9(12) . . ?
O1_39 C1_39 C3_39 106.2(11) . . ?
C2_39 C1_39 C3_39 108.6(10) . . ?
O1_39 C1_39 C4_39 106.6(11) . . ?
C2_39 C1_39 C4_39 108.4(10) . . ?
C3_39 C1_39 C4_39 112.2(10) . . ?
F3_39 C2_39 F1_39 107.0(15) . . ?
F3_39 C2_39 F2_39 106.6(15) . . ?
F1_39 C2_39 F2_39 103.9(13) . . ?
F3_39 C2_39 C1_39 113.8(13) . . ?
F1_39 C2_39 C1_39 112.5(12) . . ?
F2_39 C2_39 C1_39 112.3(12) . . ?
F4_39 C3_39 F6_39 101.7(13) . . ?
F4_39 C3_39 F5_39 108.2(13) . . ?
F6_39 C3_39 F5_39 105.6(13) . . ?
F4_39 C3_39 C1_39 113.8(12) . . ?
F6_39 C3_39 C1_39 111.9(12) . . ?
F5_39 C3_39 C1_39 114.6(12) . . ?
F8_39 C4_39 F9_39 100.7(13) . . ?
F8_39 C4_39 F7_39 110.2(14) . . ?
F9_39 C4_39 F7_39 104.3(13) . . ?
F8_39 C4_39 C1_39 116.0(13) . . ?
F9_39 C4_39 C1_39 114.4(12) . . ?
F7_39 C4_39 C1_39 110.3(12) . . ?
C1_40 O1_40 Al10 146.5(7) . . ?
O1_40 C1_40 C2_40 111.8(8) . . ?
O1_40 C1_40 C4_40 108.0(8) . . ?
C2_40 C1_40 C4_40 111.6(9) . . ?
O1_40 C1_40 C3_40 111.8(8) . . ?
C2_40 C1_40 C3_40 106.3(9) . . ?
C4_40 C1_40 C3_40 107.2(8) . . ?
F3_40 C2_40 F2_40 109.9(10) . . ?
F3_40 C2_40 F1_40 103.6(12) . . ?
F2_40 C2_40 F1_40 103.1(12) . . ?
F3_40 C2_40 C1_40 113.4(9) . . ?
F2_40 C2_40 C1_40 116.1(9) . . ?
F1_40 C2_40 C1_40 109.5(10) . . ?
F4_40 C3_40 F6_40 110.9(12) . . ?
F4_40 C3_40 F5_40 107.1(12) . . ?
F6_40 C3_40 F5_40 111.8(11) . . ?
F4_40 C3_40 C1_40 111.1(10) . . ?
F6_40 C3_40 C1_40 109.4(9) . . ?
F5_40 C3_40 C1_40 106.4(9) . . ?
F9_40 C4_40 F8_40 108.0(10) . . ?
F9_40 C4_40 F7_40 108.5(11) . . ?
F8_40 C4_40 F7_40 109.1(10) . . ?
F9_40 C4_40 C1_40 111.4(9) . . ?
F8_40 C4_40 C1_40 112.2(9) . . ?
F7_40 C4_40 C1_40 107.5(9) . . ?
F1_41 C1_41 C6_41 120.6(8) . . ?
F1_41 C1_41 C2_41 118.7(8) . . ?
C6_41 C1_41 C2_41 120.6(8) . . ?
F2_41 C2_41 C3_41 120.5(8) . . ?
F2_41 C2_41 C1_41 118.4(8) . . ?
C3_41 C2_41 C1_41 121.1(8) . . ?
C2_41 C3_41 C4_41 118.3(8) . . ?
C2_41 C3_41 H3_41 120.8 . . ?
C4_41 C3_41 H3_41 120.8 . . ?
C5_41 C4_41 C3_41 120.9(9) . . ?
C5_41 C4_41 H4_41 119.6 . . ?
C3_41 C4_41 H4_41 119.6 . . ?
C4_41 C5_41 C6_41 120.2(8) . . ?
C4_41 C5_41 H5_41 119.9 . . ?
C6_41 C5_41 H5_41 119.9 . . ?
C1_41 C6_41 C5_41 118.8(8) . . ?
C1_41 C6_41 H6_41 120.6 . . ?
C5_41 C6_41 H6_41 120.6 . . ?
F1_42 C1_42 C6_42 122.3(13) . . ?
F1_42 C1_42 C2_42 117.4(12) . . ?
C6_42 C1_42 C2_42 120.3(12) . . ?
F2_42 C2_42 C3_42 122.3(12) . . ?
F2_42 C2_42 C1_42 119.5(12) . . ?
C3_42 C2_42 C1_42 118.3(11) . . ?
C2_42 C3_42 C4_42 122.1(13) . . ?
C2_42 C3_42 H3_42 118.9 . . ?
C4_42 C3_42 H3_42 118.9 . . ?
C3_42 C4_42 C5_42 119.8(13) . . ?
C3_42 C4_42 H4_42 120.1 . . ?
C5_42 C4_42 H4_42 120.1 . . ?
C6_42 C5_42 C4_42 118.0(13) . . ?
C6_42 C5_42 H5_42 121.0 . . ?
C4_42 C5_42 H5_42 121.0 . . ?
C5_42 C6_42 C1_42 121.5(13) . . ?
C5_42 C6_42 H6_42 119.3 . . ?
C1_42 C6_42 H6_42 119.3 . . ?
C1_43 O1_43 Al10 154.4(16) . . ?
O1_43 C1_43 C4_43 110.7(14) . . ?
O1_43 C1_43 C3_43 107.9(13) . . ?
C4_43 C1_43 C3_43 110.0(10) . . ?
O1_43 C1_43 C2_43 111.2(13) . . ?
C4_43 C1_43 C2_43 108.8(10) . . ?
C3_43 C1_43 C2_43 108.2(10) . . ?
F3_43 C2_43 F1_43 104.5(14) . . ?
F3_43 C2_43 F2_43 110.4(14) . . ?
F1_43 C2_43 F2_43 107.5(14) . . ?
F3_43 C2_43 C1_43 112.2(12) . . ?
F1_43 C2_43 C1_43 110.8(13) . . ?
F2_43 C2_43 C1_43 111.2(12) . . ?
F6_43 C3_43 F4_43 108.0(14) . . ?
F6_43 C3_43 F5_43 109.2(15) . . ?
F4_43 C3_43 F5_43 109.0(15) . . ?
F6_43 C3_43 C1_43 112.4(12) . . ?
F4_43 C3_43 C1_43 110.1(12) . . ?
F5_43 C3_43 C1_43 108.1(14) . . ?
F9_43 C4_43 F8_43 107.7(14) . . ?
F9_43 C4_43 F7_43 111.1(16) . . ?
F8_43 C4_43 F7_43 103.8(14) . . ?
F9_43 C4_43 C1_43 110.0(12) . . ?
F8_43 C4_43 C1_43 113.4(13) . . ?
F7_43 C4_43 C1_43 110.7(13) . . ?
C1_44 O1_44 Al13 157.6(19) . . ?
O1_44 C1_44 C2_44 112.3(14) . . ?
O1_44 C1_44 C4_44 110.1(13) . . ?
C2_44 C1_44 C4_44 114.1(11) . . ?
O1_44 C1_44 C3_44 110.3(13) . . ?
C2_44 C1_44 C3_44 104.3(10) . . ?
C4_44 C1_44 C3_44 105.4(10) . . ?
F1_44 C2_44 F3_44 103.6(14) . . ?
F1_44 C2_44 F2_44 115.3(14) . . ?
F3_44 C2_44 F2_44 108.8(12) . . ?
F1_44 C2_44 C1_44 108.8(13) . . ?
F3_44 C2_44 C1_44 109.8(12) . . ?
F2_44 C2_44 C1_44 110.3(11) . . ?
F6_44 C3_44 F5_44 107.6(16) . . ?
F6_44 C3_44 F4_44 109.7(15) . . ?
F5_44 C3_44 F4_44 108.9(15) . . ?
F6_44 C3_44 C1_44 113.5(13) . . ?
F5_44 C3_44 C1_44 108.3(14) . . ?
F4_44 C3_44 C1_44 108.8(12) . . ?
F9_44 C4_44 F8_44 109.5(13) . . ?
F9_44 C4_44 F7_44 102.3(14) . . ?
F8_44 C4_44 F7_44 108.1(14) . . ?
F9_44 C4_44 C1_44 116.0(12) . . ?
F8_44 C4_44 C1_44 111.7(11) . . ?
F7_44 C4_44 C1_44 108.7(13) . . ?
C1_45 O1_45 Al10 149.7(10) . . ?
O1_45 C1_45 C2_45 112.3(9) . . ?
O1_45 C1_45 C3_45 109.2(10) . . ?
C2_45 C1_45 C3_45 110.1(10) . . ?
O1_45 C1_45 C4_45 108.2(10) . . ?
C2_45 C1_45 C4_45 110.5(9) . . ?
C3_45 C1_45 C4_45 106.4(9) . . ?
F2_45 C2_45 F1_45 101.8(14) . . ?
F2_45 C2_45 F3_45 112.6(12) . . ?
F1_45 C2_45 F3_45 102.1(14) . . ?
F2_45 C2_45 C1_45 115.4(11) . . ?
F1_45 C2_45 C1_45 114.3(12) . . ?
F3_45 C2_45 C1_45 109.7(10) . . ?
F4_45 C3_45 F6_45 108.8(14) . . ?
F4_45 C3_45 F5_45 107.6(14) . . ?
F6_45 C3_45 F5_45 107.4(13) . . ?
F4_45 C3_45 C1_45 112.9(12) . . ?
F6_45 C3_45 C1_45 112.3(11) . . ?
F5_45 C3_45 C1_45 107.6(11) . . ?
F9_45 C4_45 F7_45 105.6(12) . . ?
F9_45 C4_45 F8_45 109.5(13) . . ?
F7_45 C4_45 F8_45 106.4(11) . . ?
F9_45 C4_45 C1_45 112.9(11) . . ?
F7_45 C4_45 C1_45 111.6(10) . . ?
F8_45 C4_45 C1_45 110.5(10) . . ?
C1_46 O1_46 Al10 148.2(12) . . ?
O1_46 C1_46 C4_46 108.5(11) . . ?
O1_46 C1_46 C3_46 109.1(11) . . ?
C4_46 C1_46 C3_46 110.5(10) . . ?
O1_46 C1_46 C2_46 110.8(11) . . ?
C4_46 C1_46 C2_46 108.8(10) . . ?
C3_46 C1_46 C2_46 109.1(11) . . ?
F1_46 C2_46 F3_46 108.4(14) . . ?
F1_46 C2_46 F2_46 106.8(14) . . ?
F3_46 C2_46 F2_46 108.4(14) . . ?
F1_46 C2_46 C1_46 111.6(12) . . ?
F3_46 C2_46 C1_46 110.3(11) . . ?
F2_46 C2_46 C1_46 111.1(13) . . ?
F6_46 C3_46 F5_46 111.2(16) . . ?
F6_46 C3_46 F4_46 105.9(15) . . ?
F5_46 C3_46 F4_46 110.5(16) . . ?
F6_46 C3_46 C1_46 111.4(13) . . ?
F5_46 C3_46 C1_46 107.8(13) . . ?
F4_46 C3_46 C1_46 110.0(13) . . ?
F9_46 C4_46 F8_46 108.7(14) . . ?
F9_46 C4_46 F7_46 110.1(15) . . ?
F8_46 C4_46 F7_46 106.0(13) . . ?
F9_46 C4_46 C1_46 108.3(12) . . ?
F8_46 C4_46 C1_46 112.5(13) . . ?
F7_46 C4_46 C1_46 111.2(12) . . ?
C1_47 O1_47 Al14 157.6(15) . . ?
O1_47 C1_47 C4_47 112.9(12) . . ?
O1_47 C1_47 C3_47 110.8(13) . . ?
C4_47 C1_47 C3_47 108.7(10) . . ?
O1_47 C1_47 C2_47 106.7(12) . . ?
C4_47 C1_47 C2_47 108.3(10) . . ?
C3_47 C1_47 C2_47 109.5(11) . . ?
F2_47 C2_47 F1_47 106.5(14) . . ?
F2_47 C2_47 F3_47 107.0(14) . . ?
F1_47 C2_47 F3_47 104.6(13) . . ?
F2_47 C2_47 C1_47 111.5(12) . . ?
F1_47 C2_47 C1_47 116.5(13) . . ?
F3_47 C2_47 C1_47 110.2(12) . . ?
F4_47 C3_47 F6_47 104.5(14) . . ?
F4_47 C3_47 F5_47 109.0(15) . . ?
F6_47 C3_47 F5_47 105.6(13) . . ?
F4_47 C3_47 C1_47 112.4(13) . . ?
F6_47 C3_47 C1_47 114.7(13) . . ?
F5_47 C3_47 C1_47 110.2(12) . . ?
F8_47 C4_47 F7_47 103.1(13) . . ?
F8_47 C4_47 F9_47 105.8(14) . . ?
F7_47 C4_47 F9_47 115.1(14) . . ?
F8_47 C4_47 C1_47 111.4(12) . . ?
F7_47 C4_47 C1_47 114.1(12) . . ?
F9_47 C4_47 C1_47 107.0(11) . . ?
C1_48 O1_48 Al14 166.7(14) . . ?
O1_48 C1_48 C2_48 112.9(11) . . ?
O1_48 C1_48 C3_48 110.8(12) . . ?
C2_48 C1_48 C3_48 110.1(10) . . ?
O1_48 C1_48 C4_48 105.3(12) . . ?
C2_48 C1_48 C4_48 109.4(10) . . ?
C3_48 C1_48 C4_48 108.1(9) . . ?
F3_48 C2_48 F1_48 110.3(13) . . ?
F3_48 C2_48 F2_48 102.3(14) . . ?
F1_48 C2_48 F2_48 102.1(14) . . ?
F3_48 C2_48 C1_48 116.2(12) . . ?
F1_48 C2_48 C1_48 108.5(11) . . ?
F2_48 C2_48 C1_48 116.5(14) . . ?
F4_48 C3_48 F6_48 106.6(12) . . ?
F4_48 C3_48 F5_48 103.8(11) . . ?
F6_48 C3_48 F5_48 108.0(12) . . ?
F4_48 C3_48 C1_48 114.0(10) . . ?
F6_48 C3_48 C1_48 112.9(11) . . ?
F5_48 C3_48 C1_48 111.1(11) . . ?
F8_48 C4_48 F9_48 107.5(12) . . ?
F8_48 C4_48 F7_48 117.1(13) . . ?
F9_48 C4_48 F7_48 105.6(12) . . ?
F8_48 C4_48 C1_48 111.3(12) . . ?
F9_48 C4_48 C1_48 107.9(11) . . ?
F7_48 C4_48 C1_48 107.0(10) . . ?
C1_49 O1_49 Al13 164.7(17) . . ?
O1_49 C1_49 C3_49 108.5(13) . . ?
O1_49 C1_49 C2_49 108.7(13) . . ?
C3_49 C1_49 C2_49 108.7(11) . . ?
O1_49 C1_49 C4_49 108.4(12) . . ?
C3_49 C1_49 C4_49 109.0(11) . . ?
C2_49 C1_49 C4_49 113.4(11) . . ?
F1_49 C2_49 F2_49 115.2(18) . . ?
F1_49 C2_49 F3_49 106.3(16) . . ?
F2_49 C2_49 F3_49 103.4(13) . . ?
F1_49 C2_49 C1_49 104.6(13) . . ?
F2_49 C2_49 C1_49 110.4(13) . . ?
F3_49 C2_49 C1_49 117.3(13) . . ?
F6_49 C3_49 F4_49 101.0(15) . . ?
F6_49 C3_49 F5_49 111.9(17) . . ?
F4_49 C3_49 F5_49 110.5(16) . . ?
F6_49 C3_49 C1_49 109.8(14) . . ?
F4_49 C3_49 C1_49 115.8(14) . . ?
F5_49 C3_49 C1_49 107.9(13) . . ?
F7_49 C4_49 F8_49 108.8(15) . . ?
F7_49 C4_49 F9_49 112.8(16) . . ?
F8_49 C4_49 F9_49 100.6(15) . . ?
F7_49 C4_49 C1_49 104.2(11) . . ?
F8_49 C4_49 C1_49 115.5(14) . . ?
F9_49 C4_49 C1_49 115.2(13) . . ?
C1_50 O1_50 Al13 154(2) . . ?
O1_50 C1_50 C3_50 111.2(16) . . ?
O1_50 C1_50 C4_50 110.2(15) . . ?
C3_50 C1_50 C4_50 109.2(11) . . ?
O1_50 C1_50 C2_50 108.3(15) . . ?
C3_50 C1_50 C2_50 110.3(11) . . ?
C4_50 C1_50 C2_50 107.5(11) . . ?
F2_50 C2_50 F3_50 107.6(15) . . ?
F2_50 C2_50 F1_50 106.5(15) . . ?
F3_50 C2_50 F1_50 113.7(15) . . ?
F2_50 C2_50 C1_50 112.5(13) . . ?
F3_50 C2_50 C1_50 109.5(12) . . ?
F1_50 C2_50 C1_50 107.2(13) . . ?
F6_50 C3_50 F4_50 113.4(15) . . ?
F6_50 C3_50 F5_50 106.6(15) . . ?
F4_50 C3_50 F5_50 110.8(15) . . ?
F6_50 C3_50 C1_50 109.8(13) . . ?
F4_50 C3_50 C1_50 110.4(12) . . ?
F5_50 C3_50 C1_50 105.6(13) . . ?
F8_50 C4_50 F9_50 109.1(15) . . ?
F8_50 C4_50 F7_50 104.4(15) . . ?
F9_50 C4_50 F7_50 116.4(16) . . ?
F8_50 C4_50 C1_50 113.7(14) . . ?
F9_50 C4_50 C1_50 107.1(12) . . ?
F7_50 C4_50 C1_50 106.4(13) . . ?
Al3_52 Tl1_52 Al2_52 65.93(9) . . ?
Al3_52 Tl1_52 Al1_52 68.03(9) . . ?
Al2_52 Tl1_52 Al1_52 68.61(8) . . ?
C5B_52 Al2_52 C1B_52 37.6(2) . . ?
C5B_52 Al2_52 C4B_52 37.6(2) . . ?
C1B_52 Al2_52 C4B_52 62.6(2) . . ?
C5B_52 Al2_52 C2B_52 62.5(2) . . ?
C1B_52 Al2_52 C2B_52 37.2(2) . . ?
C4B_52 Al2_52 C2B_52 62.2(2) . . ?
C5B_52 Al2_52 C3B_52 62.3(2) . . ?
C1B_52 Al2_52 C3B_52 62.1(2) . . ?
C4B_52 Al2_52 C3B_52 37.0(2) . . ?
C2B_52 Al2_52 C3B_52 37.1(2) . . ?
C5B_52 Al2_52 Tl1_52 147.77(18) . . ?
C1B_52 Al2_52 Tl1_52 121.68(17) . . ?
C4B_52 Al2_52 Tl1_52 174.58(18) . . ?
C2B_52 Al2_52 Tl1_52 118.75(18) . . ?
C3B_52 Al2_52 Tl1_52 140.43(18) . . ?
C5C_52 Al3_52 C4C_52 37.0(2) . . ?
C5C_52 Al3_52 C2C_52 62.0(2) . . ?
C4C_52 Al3_52 C2C_52 61.4(2) . . ?
C5C_52 Al3_52 C1C_52 37.3(2) . . ?
C4C_52 Al3_52 C1C_52 62.0(2) . . ?
C2C_52 Al3_52 C1C_52 37.4(2) . . ?
C5C_52 Al3_52 C3C_52 61.7(2) . . ?
C4C_52 Al3_52 C3C_52 36.8(2) . . ?
C2C_52 Al3_52 C3C_52 36.6(2) . . ?
C1C_52 Al3_52 C3C_52 61.9(2) . . ?
C5C_52 Al3_52 Tl1_52 160.4(2) . . ?
C4C_52 Al3_52 Tl1_52 160.2(2) . . ?
C2C_52 Al3_52 Tl1_52 113.1(2) . . ?
C1C_52 Al3_52 Tl1_52 126.7(2) . . ?
C3C_52 Al3_52 Tl1_52 127.1(2) . . ?
C1A_52 Al1_52 C2A_52 37.1(2) . . ?
C1A_52 Al1_52 C3A_52 61.5(2) . . ?
C2A_52 Al1_52 C3A_52 36.7(2) . . ?
C1A_52 Al1_52 C5A_52 36.9(2) . . ?
C2A_52 Al1_52 C5A_52 61.5(2) . . ?
C3A_52 Al1_52 C5A_52 61.2(2) . . ?
C1A_52 Al1_52 C4A_52 61.5(2) . . ?
C2A_52 Al1_52 C4A_52 61.4(2) . . ?
C3A_52 Al1_52 C4A_52 36.6(2) . . ?
C5A_52 Al1_52 C4A_52 36.6(2) . . ?
C1A_52 Al1_52 Tl1_52 172.52(18) . . ?
C2A_52 Al1_52 Tl1_52 148.46(19) . . ?
C3A_52 Al1_52 Tl1_52 120.1(2) . . ?
C5A_52 Al1_52 Tl1_52 136.28(18) . . ?
C4A_52 Al1_52 Tl1_52 114.83(19) . . ?
C5A_52 C1A_52 C2A_52 107.7(5) . . ?
C5A_52 C1A_52 C6A_52 126.8(6) . . ?
C2A_52 C1A_52 C6A_52 125.3(6) . . ?
C5A_52 C1A_52 Al1_52 72.2(3) . . ?
C2A_52 C1A_52 Al1_52 71.6(4) . . ?
C6A_52 C1A_52 Al1_52 125.3(5) . . ?
C3A_52 C2A_52 C1A_52 107.9(5) . . ?
C3A_52 C2A_52 C7A_52 126.1(6) . . ?
C1A_52 C2A_52 C7A_52 125.9(6) . . ?
C3A_52 C2A_52 Al1_52 72.0(4) . . ?
C1A_52 C2A_52 Al1_52 71.3(3) . . ?
C7A_52 C2A_52 Al1_52 125.9(5) . . ?
C2A_52 C3A_52 C4A_52 108.6(5) . . ?
C2A_52 C3A_52 C8A_52 124.9(7) . . ?
C4A_52 C3A_52 C8A_52 126.5(7) . . ?
C2A_52 C3A_52 Al1_52 71.3(4) . . ?
C4A_52 C3A_52 Al1_52 72.3(4) . . ?
C8A_52 C3A_52 Al1_52 124.3(5) . . ?
C3A_52 C4A_52 C5A_52 107.5(5) . . ?
C3A_52 C4A_52 C9A_52 126.9(6) . . ?
C5A_52 C4A_52 C9A_52 125.6(6) . . ?
C3A_52 C4A_52 Al1_52 71.0(3) . . ?
C5A_52 C4A_52 Al1_52 71.1(3) . . ?
C9A_52 C4A_52 Al1_52 123.8(5) . . ?
C1A_52 C5A_52 C4A_52 108.4(5) . . ?
C1A_52 C5A_52 C10A_52 126.8(6) . . ?
C4A_52 C5A_52 C10A_52 124.7(6) . . ?
C1A_52 C5A_52 Al1_52 71.0(3) . . ?
C4A_52 C5A_52 Al1_52 72.2(3) . . ?
C10A_52 C5A_52 Al1_52 125.9(5) . . ?
C5A_52 C10A_52 H10A_52 109.5 . . ?
C5A_52 C10A_52 H10B_52 109.5 . . ?
H10A_52 C10A_52 H10B_52 109.5 . . ?
C5A_52 C10A_52 H10C_52 109.5 . . ?
H10A_52 C10A_52 H10C_52 109.5 . . ?
H10B_52 C10A_52 H10C_52 109.5 . . ?
C4A_52 C9A_52 H9AA_52 109.5 . . ?
C4A_52 C9A_52 H9AB_52 109.5 . . ?
H9AA_52 C9A_52 H9AB_52 109.5 . . ?
C4A_52 C9A_52 H9AC_52 109.5 . . ?
H9AA_52 C9A_52 H9AC_52 109.5 . . ?
H9AB_52 C9A_52 H9AC_52 109.5 . . ?
C3A_52 C8A_52 H8AA_52 109.5 . . ?
C3A_52 C8A_52 H8AB_52 109.5 . . ?
H8AA_52 C8A_52 H8AB_52 109.5 . . ?
C3A_52 C8A_52 H8AC_52 109.5 . . ?
H8AA_52 C8A_52 H8AC_52 109.5 . . ?
H8AB_52 C8A_52 H8AC_52 109.5 . . ?
C2A_52 C7A_52 H7AA_52 109.5 . . ?
C2A_52 C7A_52 H7AB_52 109.5 . . ?
H7AA_52 C7A_52 H7AB_52 109.5 . . ?
C2A_52 C7A_52 H7AC_52 109.5 . . ?
H7AA_52 C7A_52 H7AC_52 109.5 . . ?
H7AB_52 C7A_52 H7AC_52 109.5 . . ?
C1A_52 C6A_52 H6AA_52 109.5 . . ?
C1A_52 C6A_52 H6AB_52 109.5 . . ?
H6AA_52 C6A_52 H6AB_52 109.5 . . ?
C1A_52 C6A_52 H6AC_52 109.5 . . ?
H6AA_52 C6A_52 H6AC_52 109.5 . . ?
H6AB_52 C6A_52 H6AC_52 109.5 . . ?
C2B_52 C1B_52 C5B_52 107.9(5) . . ?
C2B_52 C1B_52 C6B_52 127.0(6) . . ?
C5B_52 C1B_52 C6B_52 125.1(6) . . ?
C2B_52 C1B_52 Al2_52 72.0(3) . . ?
C5B_52 C1B_52 Al2_52 70.6(3) . . ?
C6B_52 C1B_52 Al2_52 121.4(4) . . ?
C1B_52 C2B_52 C3B_52 107.8(5) . . ?
C1B_52 C2B_52 C7B_52 127.3(5) . . ?
C3B_52 C2B_52 C7B_52 124.8(6) . . ?
C1B_52 C2B_52 Al2_52 70.8(3) . . ?
C3B_52 C2B_52 Al2_52 71.4(3) . . ?
C7B_52 C2B_52 Al2_52 124.0(4) . . ?
C4B_52 C3B_52 C2B_52 108.6(5) . . ?
C4B_52 C3B_52 C8B_52 127.0(5) . . ?
C2B_52 C3B_52 C8B_52 124.3(6) . . ?
C4B_52 C3B_52 Al2_52 70.9(3) . . ?
C2B_52 C3B_52 Al2_52 71.5(3) . . ?
C8B_52 C3B_52 Al2_52 127.0(5) . . ?
C3B_52 C4B_52 C5B_52 107.8(5) . . ?
C3B_52 C4B_52 C9B_52 127.7(6) . . ?
C5B_52 C4B_52 C9B_52 124.4(6) . . ?
C3B_52 C4B_52 Al2_52 72.1(3) . . ?
C5B_52 C4B_52 Al2_52 70.6(3) . . ?
C9B_52 C4B_52 Al2_52 125.9(4) . . ?
C1B_52 C5B_52 C4B_52 107.9(5) . . ?
C1B_52 C5B_52 C10B_52 125.3(6) . . ?
C4B_52 C5B_52 C10B_52 126.8(6) . . ?
C1B_52 C5B_52 Al2_52 71.8(3) . . ?
C4B_52 C5B_52 Al2_52 71.7(3) . . ?
C10B_52 C5B_52 Al2_52 124.7(5) . . ?
C5B_52 C10B_52 H10D_52 109.5 . . ?
C5B_52 C10B_52 H10E_52 109.5 . . ?
H10D_52 C10B_52 H10E_52 109.5 . . ?
C5B_52 C10B_52 H10F_52 109.5 . . ?
H10D_52 C10B_52 H10F_52 109.5 . . ?
H10E_52 C10B_52 H10F_52 109.5 . . ?
C4B_52 C9B_52 H9BA_52 109.5 . . ?
C4B_52 C9B_52 H9BB_52 109.5 . . ?
H9BA_52 C9B_52 H9BB_52 109.5 . . ?
C4B_52 C9B_52 H9BC_52 109.5 . . ?
H9BA_52 C9B_52 H9BC_52 109.5 . . ?
H9BB_52 C9B_52 H9BC_52 109.5 . . ?
C3B_52 C8B_52 H8BA_52 109.5 . . ?
C3B_52 C8B_52 H8BB_52 109.5 . . ?
H8BA_52 C8B_52 H8BB_52 109.5 . . ?
C3B_52 C8B_52 H8BC_52 109.5 . . ?
H8BA_52 C8B_52 H8BC_52 109.5 . . ?
H8BB_52 C8B_52 H8BC_52 109.5 . . ?
C2B_52 C7B_52 H7BA_52 109.5 . . ?
C2B_52 C7B_52 H7BB_52 109.5 . . ?
H7BA_52 C7B_52 H7BB_52 109.5 . . ?
C2B_52 C7B_52 H7BC_52 109.5 . . ?
H7BA_52 C7B_52 H7BC_52 109.5 . . ?
H7BB_52 C7B_52 H7BC_52 109.5 . . ?
C1B_52 C6B_52 H6BA_52 109.5 . . ?
C1B_52 C6B_52 H6BB_52 109.5 . . ?
H6BA_52 C6B_52 H6BB_52 109.5 . . ?
C1B_52 C6B_52 H6BC_52 109.5 . . ?
H6BA_52 C6B_52 H6BC_52 109.5 . . ?
H6BB_52 C6B_52 H6BC_52 109.5 . . ?
C5C_52 C1C_52 C2C_52 106.8(5) . . ?
C5C_52 C1C_52 C6C_52 126.1(7) . . ?
C2C_52 C1C_52 C6C_52 127.1(7) . . ?
C5C_52 C1C_52 Al3_52 70.9(3) . . ?
C2C_52 C1C_52 Al3_52 71.2(3) . . ?
C6C_52 C1C_52 Al3_52 122.2(5) . . ?
C3C_52 C2C_52 C1C_52 108.6(5) . . ?
C3C_52 C2C_52 C7C_52 125.9(7) . . ?
C1C_52 C2C_52 C7C_52 125.5(7) . . ?
C3C_52 C2C_52 Al3_52 72.1(3) . . ?
C1C_52 C2C_52 Al3_52 71.4(3) . . ?
C7C_52 C2C_52 Al3_52 124.1(5) . . ?
C2C_52 C3C_52 C4C_52 108.0(5) . . ?
C2C_52 C3C_52 C8C_52 125.7(7) . . ?
C4C_52 C3C_52 C8C_52 126.2(7) . . ?
C2C_52 C3C_52 Al3_52 71.2(3) . . ?
C4C_52 C3C_52 Al3_52 71.0(3) . . ?
C8C_52 C3C_52 Al3_52 125.1(5) . . ?
C3C_52 C4C_52 C5C_52 108.5(5) . . ?
C3C_52 C4C_52 C9C_52 125.9(6) . . ?
C5C_52 C4C_52 C9C_52 125.3(6) . . ?
C3C_52 C4C_52 Al3_52 72.2(3) . . ?
C5C_52 C4C_52 Al3_52 71.3(3) . . ?
C9C_52 C4C_52 Al3_52 127.0(5) . . ?
C4C_52 C5C_52 C1C_52 108.1(5) . . ?
C4C_52 C5C_52 C10C_52 124.5(6) . . ?
C1C_52 C5C_52 C10C_52 127.2(6) . . ?
C4C_52 C5C_52 Al3_52 71.7(3) . . ?
C1C_52 C5C_52 Al3_52 71.7(3) . . ?
C10C_52 C5C_52 Al3_52 126.5(5) . . ?
C5C_52 C10C_52 H10G_52 109.5 . . ?
C5C_52 C10C_52 H10H_52 109.5 . . ?
H10G_52 C10C_52 H10H_52 109.5 . . ?
C5C_52 C10C_52 H10I_52 109.5 . . ?
H10G_52 C10C_52 H10I_52 109.5 . . ?
H10H_52 C10C_52 H10I_52 109.5 . . ?
C4C_52 C9C_52 H9CA_52 109.5 . . ?
C4C_52 C9C_52 H9CB_52 109.5 . . ?
H9CA_52 C9C_52 H9CB_52 109.5 . . ?
C4C_52 C9C_52 H9CC_52 109.5 . . ?
H9CA_52 C9C_52 H9CC_52 109.5 . . ?
H9CB_52 C9C_52 H9CC_52 109.5 . . ?
C3C_52 C8C_52 H8CA_52 109.5 . . ?
C3C_52 C8C_52 H8CB_52 109.5 . . ?
H8CA_52 C8C_52 H8CB_52 109.5 . . ?
C3C_52 C8C_52 H8CC_52 109.5 . . ?
H8CA_52 C8C_52 H8CC_52 109.5 . . ?
H8CB_52 C8C_52 H8CC_52 109.5 . . ?
C2C_52 C7C_52 H7CA_52 109.5 . . ?
C2C_52 C7C_52 H7CB_52 109.5 . . ?
H7CA_52 C7C_52 H7CB_52 109.5 . . ?
C2C_52 C7C_52 H7CC_52 109.5 . . ?
H7CA_52 C7C_52 H7CC_52 109.5 . . ?
H7CB_52 C7C_52 H7CC_52 109.5 . . ?
C1C_52 C6C_52 H6CA_52 109.5 . . ?
C1C_52 C6C_52 H6CB_52 109.5 . . ?
H6CA_52 C6C_52 H6CB_52 109.5 . . ?
C1C_52 C6C_52 H6CC_52 109.5 . . ?
H6CA_52 C6C_52 H6CC_52 109.5 . . ?
H6CB_52 C6C_52 H6CC_52 109.5 . . ?
Al3_13 Tl1_13 Al1_13 66.8(4) . . ?
Al3_13 Tl1_13 Al2_13 67.3(6) . . ?
Al1_13 Tl1_13 Al2_13 66.9(4) . . ?
C3B_13 Al2_13 C2B_13 37.1(4) . . ?
C3B_13 Al2_13 C4B_13 36.8(5) . . ?
C2B_13 Al2_13 C4B_13 61.1(6) . . ?
C3B_13 Al2_13 C1B_13 62.5(7) . . ?
C2B_13 Al2_13 C1B_13 37.8(4) . . ?
C4B_13 Al2_13 C1B_13 60.9(6) . . ?
C3B_13 Al2_13 C5B_13 62.6(6) . . ?
C2B_13 Al2_13 C5B_13 62.4(6) . . ?
C4B_13 Al2_13 C5B_13 36.8(4) . . ?
C1B_13 Al2_13 C5B_13 36.8(4) . . ?
C3B_13 Al2_13 Tl1_13 143.5(10) . . ?
C2B_13 Al2_13 Tl1_13 117.4(9) . . ?
C4B_13 Al2_13 Tl1_13 177.0(11) . . ?
C1B_13 Al2_13 Tl1_13 116.3(10) . . ?
C5B_13 Al2_13 Tl1_13 140.5(11) . . ?
C3B_13 Al2_13 Al1_13 153.6(10) . . ?
C2B_13 Al2_13 Al1_13 168.8(10) . . ?
C4B_13 Al2_13 Al1_13 125.4(9) . . ?
C1B_13 Al2_13 Al1_13 134.3(10) . . ?
C5B_13 Al2_13 Al1_13 116.3(9) . . ?
Tl1_13 Al2_13 Al1_13 55.7(3) . . ?
C4C_13 Al3_13 C5C_13 37.1(4) . . ?
C4C_13 Al3_13 C3C_13 36.8(5) . . ?
C5C_13 Al3_13 C3C_13 62.0(6) . . ?
C4C_13 Al3_13 C2C_13 61.4(7) . . ?
C5C_13 Al3_13 C2C_13 61.7(6) . . ?
C3C_13 Al3_13 C2C_13 37.0(4) . . ?
C4C_13 Al3_13 C1C_13 61.8(6) . . ?
C5C_13 Al3_13 C1C_13 37.0(4) . . ?
C3C_13 Al3_13 C1C_13 62.2(6) . . ?
C2C_13 Al3_13 C1C_13 37.2(4) . . ?
C4C_13 Al3_13 Tl1_13 163.1(10) . . ?
C5C_13 Al3_13 Tl1_13 158.3(11) . . ?
C3C_13 Al3_13 Tl1_13 129.8(9) . . ?
C2C_13 Al3_13 Tl1_13 114.9(9) . . ?
C1C_13 Al3_13 Tl1_13 126.6(10) . . ?
C4C_13 Al3_13 Al1_13 132.9(10) . . ?
C5C_13 Al3_13 Al1_13 117.9(9) . . ?
C3C_13 Al3_13 Al1_13 164.2(11) . . ?
C2C_13 Al3_13 Al1_13 158.6(11) . . ?
C1C_13 Al3_13 Al1_13 128.5(10) . . ?
Tl1_13 Al3_13 Al1_13 56.6(3) . . ?
C3A_13 Al1_13 C4A_13 36.7(4) . . ?
C3A_13 Al1_13 C2A_13 36.8(4) . . ?
C4A_13 Al1_13 C2A_13 61.5(6) . . ?
C3A_13 Al1_13 C5A_13 61.1(6) . . ?
C4A_13 Al1_13 C5A_13 36.7(4) . . ?
C2A_13 Al1_13 C5A_13 61.2(6) . . ?
C3A_13 Al1_13 C1A_13 61.0(6) . . ?
C4A_13 Al1_13 C1A_13 61.2(6) . . ?
C2A_13 Al1_13 C1A_13 36.5(4) . . ?
C5A_13 Al1_13 C1A_13 36.6(4) . . ?
C3A_13 Al1_13 Tl1_13 127.2(9) . . ?
C4A_13 Al1_13 Tl1_13 116.0(9) . . ?
C2A_13 Al1_13 Tl1_13 158.1(9) . . ?
C5A_13 Al1_13 Tl1_13 131.5(9) . . ?
C1A_13 Al1_13 Tl1_13 164.4(9) . . ?
C3A_13 Al1_13 Al3_13 121.4(9) . . ?
C4A_13 Al1_13 Al3_13 151.4(10) . . ?
C2A_13 Al1_13 Al3_13 113.8(9) . . ?
C5A_13 Al1_13 Al3_13 169.4(10) . . ?
C1A_13 Al1_13 Al3_13 133.7(9) . . ?
Tl1_13 Al1_13 Al3_13 56.7(3) . . ?
C3A_13 Al1_13 Al2_13 175.3(9) . . ?
C4A_13 Al1_13 Al2_13 143.0(10) . . ?
C2A_13 Al1_13 Al2_13 139.0(10) . . ?
C5A_13 Al1_13 Al2_13 116.0(9) . . ?
C1A_13 Al1_13 Al2_13 114.4(9) . . ?
Tl1_13 Al1_13 Al2_13 57.4(3) . . ?
Al3_13 Al1_13 Al2_13 60.7(5) . . ?
C2A_13 C1A_13 C5A_13 108.3(12) . . ?
C2A_13 C1A_13 C6A_13 126.7(19) . . ?
C5A_13 C1A_13 C6A_13 124.9(19) . . ?
C2A_13 C1A_13 Al1_13 71.6(7) . . ?
C5A_13 C1A_13 Al1_13 71.5(7) . . ?
C6A_13 C1A_13 Al1_13 123(2) . . ?
C1A_13 C2A_13 C3A_13 107.4(12) . . ?
C1A_13 C2A_13 C7A_13 126(2) . . ?
C3A_13 C2A_13 C7A_13 126.2(19) . . ?
C1A_13 C2A_13 Al1_13 71.9(7) . . ?
C3A_13 C2A_13 Al1_13 71.1(7) . . ?
C7A_13 C2A_13 Al1_13 121(2) . . ?
C4A_13 C3A_13 C2A_13 108.4(12) . . ?
C4A_13 C3A_13 C8A_13 128(2) . . ?
C2A_13 C3A_13 C8A_13 123(2) . . ?
C4A_13 C3A_13 Al1_13 71.6(7) . . ?
C2A_13 C3A_13 Al1_13 72.0(7) . . ?
C8A_13 C3A_13 Al1_13 123(2) . . ?
C3A_13 C4A_13 C5A_13 107.8(12) . . ?
C3A_13 C4A_13 C9A_13 127(2) . . ?
C5A_13 C4A_13 C9A_13 126(2) . . ?
C3A_13 C4A_13 Al1_13 71.6(7) . . ?
C5A_13 C4A_13 Al1_13 72.0(7) . . ?
C9A_13 C4A_13 Al1_13 121(2) . . ?
C4A_13 C5A_13 C1A_13 108.0(12) . . ?
C4A_13 C5A_13 C10A_13 126(2) . . ?
C1A_13 C5A_13 C10A_13 126(2) . . ?
C4A_13 C5A_13 Al1_13 71.3(7) . . ?
C1A_13 C5A_13 Al1_13 71.9(7) . . ?
C10A_13 C5A_13 Al1_13 124(2) . . ?
C5A_13 C10A_13 H10A_13 109.5 . . ?
C5A_13 C10A_13 H10B_13 109.5 . . ?
H10A_13 C10A_13 H10B_13 109.5 . . ?
C5A_13 C10A_13 H10C_13 109.5 . . ?
H10A_13 C10A_13 H10C_13 109.5 . . ?
H10B_13 C10A_13 H10C_13 109.5 . . ?
C4A_13 C9A_13 H9AA_13 109.5 . . ?
C4A_13 C9A_13 H9AB_13 109.5 . . ?
H9AA_13 C9A_13 H9AB_13 109.5 . . ?
C4A_13 C9A_13 H9AC_13 109.5 . . ?
H9AA_13 C9A_13 H9AC_13 109.5 . . ?
H9AB_13 C9A_13 H9AC_13 109.5 . . ?
C3A_13 C8A_13 H8AA_13 109.5 . . ?
C3A_13 C8A_13 H8AB_13 109.5 . . ?
H8AA_13 C8A_13 H8AB_13 109.5 . . ?
C3A_13 C8A_13 H8AC_13 109.5 . . ?
H8AA_13 C8A_13 H8AC_13 109.5 . . ?
H8AB_13 C8A_13 H8AC_13 109.5 . . ?
C2A_13 C7A_13 H7AA_13 109.5 . . ?
C2A_13 C7A_13 H7AB_13 109.5 . . ?
H7AA_13 C7A_13 H7AB_13 109.5 . . ?
C2A_13 C7A_13 H7AC_13 109.5 . . ?
H7AA_13 C7A_13 H7AC_13 109.5 . . ?
H7AB_13 C7A_13 H7AC_13 109.5 . . ?
C1A_13 C6A_13 H6AA_13 109.5 . . ?
C1A_13 C6A_13 H6AB_13 109.5 . . ?
H6AA_13 C6A_13 H6AB_13 109.5 . . ?
C1A_13 C6A_13 H6AC_13 109.5 . . ?
H6AA_13 C6A_13 H6AC_13 109.5 . . ?
H6AB_13 C6A_13 H6AC_13 109.5 . . ?
C5B_13 C1B_13 C2B_13 108.5(12) . . ?
C5B_13 C1B_13 C6B_13 130(2) . . ?
C2B_13 C1B_13 C6B_13 121.4(19) . . ?
C5B_13 C1B_13 Al2_13 72.7(7) . . ?
C2B_13 C1B_13 Al2_13 70.6(7) . . ?
C6B_13 C1B_13 Al2_13 123(2) . . ?
C3B_13 C2B_13 C1B_13 108.3(12) . . ?
C3B_13 C2B_13 C7B_13 126.8(19) . . ?
C1B_13 C2B_13 C7B_13 124.5(19) . . ?
C3B_13 C2B_13 Al2_13 72.2(7) . . ?
C1B_13 C2B_13 Al2_13 71.7(7) . . ?
C7B_13 C2B_13 Al2_13 127(2) . . ?
C4B_13 C3B_13 C2B_13 106.6(12) . . ?
C4B_13 C3B_13 C8B_13 124(2) . . ?
C2B_13 C3B_13 C8B_13 129(2) . . ?
C4B_13 C3B_13 Al2_13 72.8(7) . . ?
C2B_13 C3B_13 Al2_13 70.6(7) . . ?
C8B_13 C3B_13 Al2_13 124(2) . . ?
C3B_13 C4B_13 C5B_13 110.1(12) . . ?
C3B_13 C4B_13 C9B_13 126(2) . . ?
C5B_13 C4B_13 C9B_13 124(2) . . ?
C3B_13 C4B_13 Al2_13 70.4(7) . . ?
C5B_13 C4B_13 Al2_13 71.2(7) . . ?
C9B_13 C4B_13 Al2_13 120(2) . . ?
C1B_13 C5B_13 C4B_13 106.4(12) . . ?
C1B_13 C5B_13 C10B_13 126(2) . . ?
C4B_13 C5B_13 C10B_13 127(2) . . ?
C1B_13 C5B_13 Al2_13 70.5(7) . . ?
C4B_13 C5B_13 Al2_13 72.0(7) . . ?
C10B_13 C5B_13 Al2_13 120(2) . . ?
C5B_13 C10B_13 H10D_13 109.5 . . ?
C5B_13 C10B_13 H10E_13 109.5 . . ?
H10D_13 C10B_13 H10E_13 109.5 . . ?
C5B_13 C10B_13 H10F_13 109.5 . . ?
H10D_13 C10B_13 H10F_13 109.5 . . ?
H10E_13 C10B_13 H10F_13 109.5 . . ?
C4B_13 C9B_13 H9BA_13 109.4 . . ?
C4B_13 C9B_13 H9BB_13 109.5 . . ?
H9BA_13 C9B_13 H9BB_13 109.5 . . ?
C4B_13 C9B_13 H9BC_13 109.5 . . ?
H9BA_13 C9B_13 H9BC_13 109.5 . . ?
H9BB_13 C9B_13 H9BC_13 109.5 . . ?
C3B_13 C8B_13 H8BA_13 109.5 . . ?
C3B_13 C8B_13 H8BB_13 109.5 . . ?
H8BA_13 C8B_13 H8BB_13 109.5 . . ?
C3B_13 C8B_13 H8BC_13 109.5 . . ?
H8BA_13 C8B_13 H8BC_13 109.5 . . ?
H8BB_13 C8B_13 H8BC_13 109.5 . . ?
C2B_13 C7B_13 H7BA_13 109.5 . . ?
C2B_13 C7B_13 H7BB_13 109.5 . . ?
H7BA_13 C7B_13 H7BB_13 109.5 . . ?
C2B_13 C7B_13 H7BC_13 109.5 . . ?
H7BA_13 C7B_13 H7BC_13 109.5 . . ?
H7BB_13 C7B_13 H7BC_13 109.5 . . ?
C1B_13 C6B_13 H6BA_13 109.5 . . ?
C1B_13 C6B_13 H6BB_13 109.5 . . ?
H6BA_13 C6B_13 H6BB_13 109.5 . . ?
C1B_13 C6B_13 H6BC_13 109.5 . . ?
H6BA_13 C6B_13 H6BC_13 109.5 . . ?
H6BB_13 C6B_13 H6BC_13 109.5 . . ?
C5C_13 C1C_13 C2C_13 107.5(12) . . ?
C5C_13 C1C_13 C6C_13 129(2) . . ?
C2C_13 C1C_13 C6C_13 123.3(19) . . ?
C5C_13 C1C_13 Al3_13 71.5(7) . . ?
C2C_13 C1C_13 Al3_13 71.5(7) . . ?
C6C_13 C1C_13 Al3_13 123(2) . . ?
C3C_13 C2C_13 C1C_13 108.8(12) . . ?
C3C_13 C2C_13 C7C_13 124.1(19) . . ?
C1C_13 C2C_13 C7C_13 126.7(19) . . ?
C3C_13 C2C_13 Al3_13 71.9(7) . . ?
C1C_13 C2C_13 Al3_13 71.4(7) . . ?
C7C_13 C2C_13 Al3_13 128(2) . . ?
C4C_13 C3C_13 C2C_13 107.2(12) . . ?
C4C_13 C3C_13 C8C_13 128(2) . . ?
C2C_13 C3C_13 C8C_13 125(2) . . ?
C4C_13 C3C_13 Al3_13 71.5(7) . . ?
C2C_13 C3C_13 Al3_13 71.0(7) . . ?
C8C_13 C3C_13 Al3_13 124(2) . . ?
C3C_13 C4C_13 C5C_13 108.7(12) . . ?
C3C_13 C4C_13 C9C_13 124(2) . . ?
C5C_13 C4C_13 C9C_13 127(2) . . ?
C3C_13 C4C_13 Al3_13 71.7(7) . . ?
C5C_13 C4C_13 Al3_13 71.1(7) . . ?
C9C_13 C4C_13 Al3_13 125(2) . . ?
C1C_13 C5C_13 C4C_13 107.8(12) . . ?
C1C_13 C5C_13 C10C_13 125.6(19) . . ?
C4C_13 C5C_13 C10C_13 126.6(19) . . ?
C1C_13 C5C_13 Al3_13 71.4(7) . . ?
C4C_13 C5C_13 Al3_13 71.8(7) . . ?
C10C_13 C5C_13 Al3_13 124(2) . . ?
C5C_13 C10C_13 H10G_13 109.5 . . ?
C5C_13 C10C_13 H10H_13 109.5 . . ?
H10G_13 C10C_13 H10H_13 109.5 . . ?
C5C_13 C10C_13 H10I_13 109.5 . . ?
H10G_13 C10C_13 H10I_13 109.5 . . ?
H10H_13 C10C_13 H10I_13 109.5 . . ?
C4C_13 C9C_13 H9CA_13 109.5 . . ?
C4C_13 C9C_13 H9CB_13 109.5 . . ?
H9CA_13 C9C_13 H9CB_13 109.5 . . ?
C4C_13 C9C_13 H9CC_13 109.5 . . ?
H9CA_13 C9C_13 H9CC_13 109.5 . . ?
H9CB_13 C9C_13 H9CC_13 109.5 . . ?
C3C_13 C8C_13 H8CA_13 109.5 . . ?
C3C_13 C8C_13 H8CB_13 109.5 . . ?
H8CA_13 C8C_13 H8CB_13 109.5 . . ?
C3C_13 C8C_13 H8CC_13 109.5 . . ?
H8CA_13 C8C_13 H8CC_13 109.5 . . ?
H8CB_13 C8C_13 H8CC_13 109.5 . . ?
C2C_13 C7C_13 H7CA_13 109.5 . . ?
C2C_13 C7C_13 H7CB_13 109.5 . . ?
H7CA_13 C7C_13 H7CB_13 109.5 . . ?
C2C_13 C7C_13 H7CC_13 109.5 . . ?
H7CA_13 C7C_13 H7CC_13 109.5 . . ?
H7CB_13 C7C_13 H7CC_13 109.5 . . ?
C1C_13 C6C_13 H6CA_13 109.5 . . ?
C1C_13 C6C_13 H6CB_13 109.5 . . ?
H6CA_13 C6C_13 H6CB_13 109.5 . . ?
C1C_13 C6C_13 H6CC_13 109.5 . . ?
H6CA_13 C6C_13 H6CC_13 109.5 . . ?
H6CB_13 C6C_13 H6CC_13 109.5 . . ?
Al1_14 Tl1_14 Al3_14 67.06(13) . . ?
Al1_14 Tl1_14 Al2_14 67.10(14) . . ?
Al3_14 Tl1_14 Al2_14 69.36(9) . . ?
C5B_14 Al2_14 C4B_14 37.3(2) . . ?
C5B_14 Al2_14 C3B_14 61.8(2) . . ?
C4B_14 Al2_14 C3B_14 36.7(2) . . ?
C5B_14 Al2_14 C1B_14 37.0(2) . . ?
C4B_14 Al2_14 C1B_14 61.8(3) . . ?
C3B_14 Al2_14 C1B_14 61.6(2) . . ?
C5B_14 Al2_14 C2B_14 62.0(2) . . ?
C4B_14 Al2_14 C2B_14 61.6(3) . . ?
C3B_14 Al2_14 C2B_14 36.8(2) . . ?
C1B_14 Al2_14 C2B_14 37.1(2) . . ?
C5B_14 Al2_14 Tl1_14 151.6(2) . . ?
C4B_14 Al2_14 Tl1_14 164.5(2) . . ?
C3B_14 Al2_14 Tl1_14 128.2(2) . . ?
C1B_14 Al2_14 Tl1_14 118.8(2) . . ?
C2B_14 Al2_14 Tl1_14 108.6(2) . . ?
C4C_14 Al3_14 C5C_14 37.7(2) . . ?
C4C_14 Al3_14 C2C_14 62.6(2) . . ?
C5C_14 Al3_14 C2C_14 62.1(2) . . ?
C4C_14 Al3_14 C1C_14 62.9(2) . . ?
C5C_14 Al3_14 C1C_14 37.3(2) . . ?
C2C_14 Al3_14 C1C_14 37.2(2) . . ?
C4C_14 Al3_14 C3C_14 37.3(2) . . ?
C5C_14 Al3_14 C3C_14 62.3(2) . . ?
C2C_14 Al3_14 C3C_14 37.5(2) . . ?
C1C_14 Al3_14 C3C_14 62.5(2) . . ?
C4C_14 Al3_14 Tl1_14 154.5(2) . . ?
C5C_14 Al3_14 Tl1_14 167.3(2) . . ?
C2C_14 Al3_14 Tl1_14 116.5(2) . . ?
C1C_14 Al3_14 Tl1_14 133.7(2) . . ?
C3C_14 Al3_14 Tl1_14 125.3(2) . . ?
C1A_14 Al1_14 C5A_14 37.1(2) . . ?
C1A_14 Al1_14 C2A_14 37.3(2) . . ?
C5A_14 Al1_14 C2A_14 61.8(3) . . ?
C1A_14 Al1_14 C3A_14 61.7(3) . . ?
C5A_14 Al1_14 C3A_14 61.2(3) . . ?
C2A_14 Al1_14 C3A_14 36.8(2) . . ?
C1A_14 Al1_14 C4A_14 61.7(3) . . ?
C5A_14 Al1_14 C4A_14 36.8(2) . . ?
C2A_14 Al1_14 C4A_14 61.4(3) . . ?
C3A_14 Al1_14 C4A_14 36.4(3) . . ?
C1A_14 Al1_14 Tl1_14 168.0(3) . . ?
C5A_14 Al1_14 Tl1_14 132.7(3) . . ?
C2A_14 Al1_14 Tl1_14 152.7(3) . . ?
C3A_14 Al1_14 Tl1_14 122.5(3) . . ?
C4A_14 Al1_14 Tl1_14 114.1(3) . . ?
C5A_14 C1A_14 C2A_14 107.4(5) . . ?
C5A_14 C1A_14 C6A_14 125.3(6) . . ?
C2A_14 C1A_14 C6A_14 127.2(6) . . ?
C5A_14 C1A_14 Al1_14 71.9(4) . . ?
C2A_14 C1A_14 Al1_14 71.7(4) . . ?
C6A_14 C1A_14 Al1_14 123.7(5) . . ?
C3A_14 C2A_14 C1A_14 108.0(6) . . ?
C3A_14 C2A_14 C7A_14 126.0(7) . . ?
C1A_14 C2A_14 C7A_14 125.8(7) . . ?
C3A_14 C2A_14 Al1_14 72.7(4) . . ?
C1A_14 C2A_14 Al1_14 71.0(4) . . ?
C7A_14 C2A_14 Al1_14 125.9(5) . . ?
C4A_14 C3A_14 C2A_14 108.3(5) . . ?
C4A_14 C3A_14 C8A_14 125.6(7) . . ?
C2A_14 C3A_14 C8A_14 126.1(7) . . ?
C4A_14 C3A_14 Al1_14 72.1(4) . . ?
C2A_14 C3A_14 Al1_14 70.5(4) . . ?
C8A_14 C3A_14 Al1_14 122.8(5) . . ?
C3A_14 C4A_14 C5A_14 107.7(6) . . ?
C3A_14 C4A_14 C9A_14 127.4(7) . . ?
C5A_14 C4A_14 C9A_14 124.8(7) . . ?
C3A_14 C4A_14 Al1_14 71.5(4) . . ?
C5A_14 C4A_14 Al1_14 70.4(3) . . ?
C9A_14 C4A_14 Al1_14 122.2(5) . . ?
C1A_14 C5A_14 C4A_14 108.5(5) . . ?
C1A_14 C5A_14 C10A_14 126.5(6) . . ?
C4A_14 C5A_14 C10A_14 125.0(6) . . ?
C1A_14 C5A_14 Al1_14 71.0(4) . . ?
C4A_14 C5A_14 Al1_14 72.9(4) . . ?
C10A_14 C5A_14 Al1_14 123.6(5) . . ?
C5A_14 C10A_14 H10A_14 109.5 . . ?
C5A_14 C10A_14 H10B_14 109.5 . . ?
H10A_14 C10A_14 H10B_14 109.5 . . ?
C5A_14 C10A_14 H10C_14 109.5 . . ?
H10A_14 C10A_14 H10C_14 109.5 . . ?
H10B_14 C10A_14 H10C_14 109.5 . . ?
C4A_14 C9A_14 H9AA_14 109.5 . . ?
C4A_14 C9A_14 H9AB_14 109.5 . . ?
H9AA_14 C9A_14 H9AB_14 109.5 . . ?
C4A_14 C9A_14 H9AC_14 109.5 . . ?
H9AA_14 C9A_14 H9AC_14 109.5 . . ?
H9AB_14 C9A_14 H9AC_14 109.5 . . ?
C3A_14 C8A_14 H8AA_14 109.5 . . ?
C3A_14 C8A_14 H8AB_14 109.5 . . ?
H8AA_14 C8A_14 H8AB_14 109.5 . . ?
C3A_14 C8A_14 H8AC_14 109.5 . . ?
H8AA_14 C8A_14 H8AC_14 109.5 . . ?
H8AB_14 C8A_14 H8AC_14 109.5 . . ?
C2A_14 C7A_14 H7AA_14 109.5 . . ?
C2A_14 C7A_14 H7AB_14 109.5 . . ?
H7AA_14 C7A_14 H7AB_14 109.5 . . ?
C2A_14 C7A_14 H7AC_14 109.5 . . ?
H7AA_14 C7A_14 H7AC_14 109.5 . . ?
H7AB_14 C7A_14 H7AC_14 109.5 . . ?
C1A_14 C6A_14 H6AA_14 109.5 . . ?
C1A_14 C6A_14 H6AB_14 109.5 . . ?
H6AA_14 C6A_14 H6AB_14 109.5 . . ?
C1A_14 C6A_14 H6AC_14 109.5 . . ?
H6AA_14 C6A_14 H6AC_14 109.5 . . ?
H6AB_14 C6A_14 H6AC_14 109.5 . . ?
C5B_14 C1B_14 C2B_14 107.9(5) . . ?
C5B_14 C1B_14 C6B_14 126.1(6) . . ?
C2B_14 C1B_14 C6B_14 126.0(7) . . ?
C5B_14 C1B_14 Al2_14 70.7(4) . . ?
C2B_14 C1B_14 Al2_14 71.6(3) . . ?
C6B_14 C1B_14 Al2_14 123.8(5) . . ?
C3B_14 C2B_14 C1B_14 107.4(5) . . ?
C3B_14 C2B_14 C7B_14 125.3(7) . . ?
C1B_14 C2B_14 C7B_14 127.2(7) . . ?
C3B_14 C2B_14 Al2_14 71.1(3) . . ?
C1B_14 C2B_14 Al2_14 71.3(3) . . ?
C7B_14 C2B_14 Al2_14 123.3(5) . . ?
C4B_14 C3B_14 C2B_14 108.7(5) . . ?
C4B_14 C3B_14 C8B_14 125.5(7) . . ?
C2B_14 C3B_14 C8B_14 125.8(7) . . ?
C4B_14 C3B_14 Al2_14 71.3(3) . . ?
C2B_14 C3B_14 Al2_14 72.1(3) . . ?
C8B_14 C3B_14 Al2_14 123.5(5) . . ?
C3B_14 C4B_14 C5B_14 108.2(5) . . ?
C3B_14 C4B_14 C9B_14 127.0(6) . . ?
C5B_14 C4B_14 C9B_14 124.7(7) . . ?
C3B_14 C4B_14 Al2_14 72.0(4) . . ?
C5B_14 C4B_14 Al2_14 71.3(4) . . ?
C9B_14 C4B_14 Al2_14 126.4(5) . . ?
C1B_14 C5B_14 C4B_14 107.8(5) . . ?
C1B_14 C5B_14 C10B_14 126.9(6) . . ?
C4B_14 C5B_14 C10B_14 125.0(6) . . ?
C1B_14 C5B_14 Al2_14 72.3(4) . . ?
C4B_14 C5B_14 Al2_14 71.4(3) . . ?
C10B_14 C5B_14 Al2_14 126.6(5) . . ?
C5B_14 C10B_14 H10D_14 109.5 . . ?
C5B_14 C10B_14 H10E_14 109.5 . . ?
H10D_14 C10B_14 H10E_14 109.5 . . ?
C5B_14 C10B_14 H10F_14 109.5 . . ?
H10D_14 C10B_14 H10F_14 109.5 . . ?
H10E_14 C10B_14 H10F_14 109.5 . . ?
C4B_14 C9B_14 H9BA_14 109.5 . . ?
C4B_14 C9B_14 H9BB_14 109.5 . . ?
H9BA_14 C9B_14 H9BB_14 109.5 . . ?
C4B_14 C9B_14 H9BC_14 109.5 . . ?
H9BA_14 C9B_14 H9BC_14 109.5 . . ?
H9BB_14 C9B_14 H9BC_14 109.5 . . ?
C3B_14 C8B_14 H8BA_14 109.5 . . ?
C3B_14 C8B_14 H8BB_14 109.5 . . ?
H8BA_14 C8B_14 H8BB_14 109.5 . . ?
C3B_14 C8B_14 H8BC_14 109.5 . . ?
H8BA_14 C8B_14 H8BC_14 109.5 . . ?
H8BB_14 C8B_14 H8BC_14 109.5 . . ?
C2B_14 C7B_14 H7BA_14 109.5 . . ?
C2B_14 C7B_14 H7BB_14 109.5 . . ?
H7BA_14 C7B_14 H7BB_14 109.5 . . ?
C2B_14 C7B_14 H7BC_14 109.5 . . ?
H7BA_14 C7B_14 H7BC_14 109.5 . . ?
H7BB_14 C7B_14 H7BC_14 109.5 . . ?
C1B_14 C6B_14 H6BA_14 109.5 . . ?
C1B_14 C6B_14 H6BB_14 109.5 . . ?
H6BA_14 C6B_14 H6BB_14 109.5 . . ?
C1B_14 C6B_14 H6BC_14 109.5 . . ?
H6BA_14 C6B_14 H6BC_14 109.5 . . ?
H6BB_14 C6B_14 H6BC_14 109.5 . . ?
C5C_14 C1C_14 C2C_14 107.5(5) . . ?
C5C_14 C1C_14 C6C_14 127.8(6) . . ?
C2C_14 C1C_14 C6C_14 124.7(6) . . ?
C5C_14 C1C_14 Al3_14 71.0(3) . . ?
C2C_14 C1C_14 Al3_14 71.2(3) . . ?
C6C_14 C1C_14 Al3_14 124.8(5) . . ?
C1C_14 C2C_14 C3C_14 108.4(5) . . ?
C1C_14 C2C_14 C7C_14 126.3(6) . . ?
C3C_14 C2C_14 C7C_14 125.3(6) . . ?
C1C_14 C2C_14 Al3_14 71.5(3) . . ?
C3C_14 C2C_14 Al3_14 71.3(3) . . ?
C7C_14 C2C_14 Al3_14 124.7(5) . . ?
C4C_14 C3C_14 C2C_14 107.8(5) . . ?
C4C_14 C3C_14 C8C_14 126.8(6) . . ?
C2C_14 C3C_14 C8C_14 125.4(6) . . ?
C4C_14 C3C_14 Al3_14 70.4(3) . . ?
C2C_14 C3C_14 Al3_14 71.2(3) . . ?
C8C_14 C3C_14 Al3_14 123.3(5) . . ?
C3C_14 C4C_14 C5C_14 107.9(5) . . ?
C3C_14 C4C_14 C9C_14 127.3(6) . . ?
C5C_14 C4C_14 C9C_14 124.8(6) . . ?
C3C_14 C4C_14 Al3_14 72.3(4) . . ?
C5C_14 C4C_14 Al3_14 71.8(4) . . ?
C9C_14 C4C_14 Al3_14 123.8(5) . . ?
C1C_14 C5C_14 C4C_14 108.4(5) . . ?
C1C_14 C5C_14 C10C_14 126.5(6) . . ?
C4C_14 C5C_14 C10C_14 125.0(6) . . ?
C1C_14 C5C_14 Al3_14 71.7(4) . . ?
C4C_14 C5C_14 Al3_14 70.5(3) . . ?
C10C_14 C5C_14 Al3_14 126.8(6) . . ?
C5C_14 C10C_14 H10G_14 109.5 . . ?
C5C_14 C10C_14 H10H_14 109.5 . . ?
H10G_14 C10C_14 H10H_14 109.5 . . ?
C5C_14 C10C_14 H10I_14 109.5 . . ?
H10G_14 C10C_14 H10I_14 109.5 . . ?
H10H_14 C10C_14 H10I_14 109.5 . . ?
C4C_14 C9C_14 H9CA_14 109.5 . . ?
C4C_14 C9C_14 H9CB_14 109.5 . . ?
H9CA_14 C9C_14 H9CB_14 109.5 . . ?
C4C_14 C9C_14 H9CC_14 109.5 . . ?
H9CA_14 C9C_14 H9CC_14 109.5 . . ?
H9CB_14 C9C_14 H9CC_14 109.5 . . ?
C3C_14 C8C_14 H8CA_14 109.5 . . ?
C3C_14 C8C_14 H8CB_14 109.5 . . ?
H8CA_14 C8C_14 H8CB_14 109.5 . . ?
C3C_14 C8C_14 H8CC_14 109.5 . . ?
H8CA_14 C8C_14 H8CC_14 109.5 . . ?
H8CB_14 C8C_14 H8CC_14 109.5 . . ?
C2C_14 C7C_14 H7CA_14 109.5 . . ?
C2C_14 C7C_14 H7CB_14 109.5 . . ?
H7CA_14 C7C_14 H7CB_14 109.5 . . ?
C2C_14 C7C_14 H7CC_14 109.5 . . ?
H7CA_14 C7C_14 H7CC_14 109.5 . . ?
H7CB_14 C7C_14 H7CC_14 109.5 . . ?
C1C_14 C6C_14 H6CA_14 109.5 . . ?
C1C_14 C6C_14 H6CB_14 109.5 . . ?
H6CA_14 C6C_14 H6CB_14 109.5 . . ?
C1C_14 C6C_14 H6CC_14 109.5 . . ?
H6CA_14 C6C_14 H6CC_14 109.5 . . ?
H6CB_14 C6C_14 H6CC_14 109.5 . . ?
Al1_1 Tl1_1 Al2_1 68.5(4) . . ?
Al1_1 Tl1_1 Al3_1 67.3(3) . . ?
Al2_1 Tl1_1 Al3_1 68.4(6) . . ?
C1B_1 Al2_1 C5B_1 37.7(4) . . ?
C1B_1 Al2_1 C2B_1 37.0(4) . . ?
C5B_1 Al2_1 C2B_1 62.6(6) . . ?
C1B_1 Al2_1 C4B_1 62.4(7) . . ?
C5B_1 Al2_1 C4B_1 37.2(4) . . ?
C2B_1 Al2_1 C4B_1 62.7(6) . . ?
C1B_1 Al2_1 C3B_1 61.2(7) . . ?
C5B_1 Al2_1 C3B_1 61.4(6) . . ?
C2B_1 Al2_1 C3B_1 37.1(4) . . ?
C4B_1 Al2_1 C3B_1 36.8(4) . . ?
C1B_1 Al2_1 Tl1_1 137.1(11) . . ?
C5B_1 Al2_1 Tl1_1 167.3(10) . . ?
C2B_1 Al2_1 Tl1_1 121.0(10) . . ?
C4B_1 Al2_1 Tl1_1 155.3(10) . . ?
C3B_1 Al2_1 Tl1_1 129.7(9) . . ?
C3C_1 Al3_1 C2C_1 37.1(4) . . ?
C3C_1 Al3_1 C4C_1 37.1(5) . . ?
C2C_1 Al3_1 C4C_1 62.2(6) . . ?
C3C_1 Al3_1 C5C_1 61.5(6) . . ?
C2C_1 Al3_1 C5C_1 61.9(6) . . ?
C4C_1 Al3_1 C5C_1 36.8(4) . . ?
C3C_1 Al3_1 C1C_1 61.1(7) . . ?
C2C_1 Al3_1 C1C_1 36.9(4) . . ?
C4C_1 Al3_1 C1C_1 61.1(6) . . ?
C5C_1 Al3_1 C1C_1 36.4(4) . . ?
C3C_1 Al3_1 Tl1_1 136.7(9) . . ?
C2C_1 Al3_1 Tl1_1 117.0(9) . . ?
C4C_1 Al3_1 Tl1_1 171.0(9) . . ?
C5C_1 Al3_1 Tl1_1 151.8(9) . . ?
C1C_1 Al3_1 Tl1_1 124.4(9) . . ?
C2A_1 Al1_1 C3A_1 36.5(4) . . ?
C2A_1 Al1_1 C1A_1 36.7(4) . . ?
C3A_1 Al1_1 C1A_1 61.2(6) . . ?
C2A_1 Al1_1 C4A_1 60.5(6) . . ?
C3A_1 Al1_1 C4A_1 36.4(4) . . ?
C1A_1 Al1_1 C4A_1 60.8(6) . . ?
C2A_1 Al1_1 C5A_1 60.4(6) . . ?
C3A_1 Al1_1 C5A_1 60.7(6) . . ?
C1A_1 Al1_1 C5A_1 36.1(4) . . ?
C4A_1 Al1_1 C5A_1 36.4(4) . . ?
C2A_1 Al1_1 Tl1_1 159.8(8) . . ?
C3A_1 Al1_1 Tl1_1 126.3(7) . . ?
C1A_1 Al1_1 Tl1_1 159.8(8) . . ?
C4A_1 Al1_1 Tl1_1 112.5(7) . . ?
C5A_1 Al1_1 Tl1_1 126.8(8) . . ?
C5A_1 C1A_1 C2A_1 107.3(11) . . ?
C5A_1 C1A_1 C6A_1 127.9(19) . . ?
C2A_1 C1A_1 C6A_1 124.7(19) . . ?
C5A_1 C1A_1 Al1_1 72.5(7) . . ?
C2A_1 C1A_1 Al1_1 71.2(7) . . ?
C6A_1 C1A_1 Al1_1 119.6(18) . . ?
C3A_1 C2A_1 C1A_1 108.7(12) . . ?
C3A_1 C2A_1 C7A_1 127.7(18) . . ?
C1A_1 C2A_1 C7A_1 123.4(18) . . ?
C3A_1 C2A_1 Al1_1 72.0(7) . . ?
C1A_1 C2A_1 Al1_1 72.1(7) . . ?
C7A_1 C2A_1 Al1_1 126(2) . . ?
C2A_1 C3A_1 C4A_1 107.7(12) . . ?
C2A_1 C3A_1 C8A_1 127.3(19) . . ?
C4A_1 C3A_1 C8A_1 125.0(18) . . ?
C2A_1 C3A_1 Al1_1 71.5(7) . . ?
C4A_1 C3A_1 Al1_1 72.5(7) . . ?
C8A_1 C3A_1 Al1_1 121.3(18) . . ?
C3A_1 C4A_1 C5A_1 107.8(11) . . ?
C3A_1 C4A_1 C9A_1 123.7(18) . . ?
C5A_1 C4A_1 C9A_1 128.5(19) . . ?
C3A_1 C4A_1 Al1_1 71.1(7) . . ?
C5A_1 C4A_1 Al1_1 71.8(7) . . ?
C9A_1 C4A_1 Al1_1 123.7(18) . . ?
C1A_1 C5A_1 C4A_1 108.6(12) . . ?
C1A_1 C5A_1 C10A_1 127.1(18) . . ?
C4A_1 C5A_1 C10A_1 124.3(18) . . ?
C1A_1 C5A_1 Al1_1 71.4(7) . . ?
C4A_1 C5A_1 Al1_1 71.8(7) . . ?
C10A_1 C5A_1 Al1_1 122.9(18) . . ?
C5A_1 C10A_1 H10A_1 109.5 . . ?
C5A_1 C10A_1 H10B_1 109.5 . . ?
H10A_1 C10A_1 H10B_1 109.5 . . ?
C5A_1 C10A_1 H10C_1 109.5 . . ?
H10A_1 C10A_1 H10C_1 109.5 . . ?
H10B_1 C10A_1 H10C_1 109.5 . . ?
C4A_1 C9A_1 H9AA_1 109.5 . . ?
C4A_1 C9A_1 H9AB_1 109.5 . . ?
H9AA_1 C9A_1 H9AB_1 109.5 . . ?
C4A_1 C9A_1 H9AC_1 109.5 . . ?
H9AA_1 C9A_1 H9AC_1 109.5 . . ?
H9AB_1 C9A_1 H9AC_1 109.5 . . ?
C3A_1 C8A_1 H8AA_1 109.5 . . ?
C3A_1 C8A_1 H8AB_1 109.5 . . ?
H8AA_1 C8A_1 H8AB_1 109.5 . . ?
C3A_1 C8A_1 H8AC_1 109.5 . . ?
H8AA_1 C8A_1 H8AC_1 109.5 . . ?
H8AB_1 C8A_1 H8AC_1 109.5 . . ?
C2A_1 C7A_1 H7AA_1 109.5 . . ?
C2A_1 C7A_1 H7AB_1 109.5 . . ?
H7AA_1 C7A_1 H7AB_1 109.5 . . ?
C2A_1 C7A_1 H7AC_1 109.5 . . ?
H7AA_1 C7A_1 H7AC_1 109.5 . . ?
H7AB_1 C7A_1 H7AC_1 109.5 . . ?
C1A_1 C6A_1 H6AA_1 109.5 . . ?
C1A_1 C6A_1 H6AB_1 109.5 . . ?
H6AA_1 C6A_1 H6AB_1 109.5 . . ?
C1A_1 C6A_1 H6AC_1 109.5 . . ?
H6AA_1 C6A_1 H6AC_1 109.5 . . ?
H6AB_1 C6A_1 H6AC_1 109.5 . . ?
C2B_1 C1B_1 C5B_1 108.8(12) . . ?
C2B_1 C1B_1 C6B_1 129.4(19) . . ?
C5B_1 C1B_1 C6B_1 121.8(18) . . ?
C2B_1 C1B_1 Al2_1 72.1(7) . . ?
C5B_1 C1B_1 Al2_1 71.2(7) . . ?
C6B_1 C1B_1 Al2_1 123(2) . . ?
C1B_1 C2B_1 C3B_1 106.4(12) . . ?
C1B_1 C2B_1 C7B_1 126.7(19) . . ?
C3B_1 C2B_1 C7B_1 126.8(19) . . ?
C1B_1 C2B_1 Al2_1 70.9(7) . . ?
C3B_1 C2B_1 Al2_1 72.0(7) . . ?
C7B_1 C2B_1 Al2_1 125(2) . . ?
C4B_1 C3B_1 C2B_1 109.8(12) . . ?
C4B_1 C3B_1 C8B_1 127.9(19) . . ?
C2B_1 C3B_1 C8B_1 122.2(19) . . ?
C4B_1 C3B_1 Al2_1 71.0(7) . . ?
C2B_1 C3B_1 Al2_1 70.9(7) . . ?
C8B_1 C3B_1 Al2_1 122(2) . . ?
C3B_1 C4B_1 C5B_1 107.0(12) . . ?
C3B_1 C4B_1 C9B_1 125.4(19) . . ?
C5B_1 C4B_1 C9B_1 127.6(19) . . ?
C3B_1 C4B_1 Al2_1 72.2(7) . . ?
C5B_1 C4B_1 Al2_1 70.9(7) . . ?
C9B_1 C4B_1 Al2_1 123(2) . . ?
C4B_1 C5B_1 C1B_1 107.8(12) . . ?
C4B_1 C5B_1 C10B_1 126.1(18) . . ?
C1B_1 C5B_1 C10B_1 126.0(18) . . ?
C4B_1 C5B_1 Al2_1 72.0(7) . . ?
C1B_1 C5B_1 Al2_1 71.1(7) . . ?
C10B_1 C5B_1 Al2_1 124(2) . . ?
C5B_1 C10B_1 H10D_1 109.5 . . ?
C5B_1 C10B_1 H10E_1 109.5 . . ?
H10D_1 C10B_1 H10E_1 109.5 . . ?
C5B_1 C10B_1 H10F_1 109.5 . . ?
H10D_1 C10B_1 H10F_1 109.5 . . ?
H10E_1 C10B_1 H10F_1 109.5 . . ?
C4B_1 C9B_1 H9BA_1 109.5 . . ?
C4B_1 C9B_1 H9BB_1 109.5 . . ?
H9BA_1 C9B_1 H9BB_1 109.5 . . ?
C4B_1 C9B_1 H9BC_1 109.5 . . ?
H9BA_1 C9B_1 H9BC_1 109.5 . . ?
H9BB_1 C9B_1 H9BC_1 109.5 . . ?
C3B_1 C8B_1 H8BA_1 109.5 . . ?
C3B_1 C8B_1 H8BB_1 109.5 . . ?
H8BA_1 C8B_1 H8BB_1 109.5 . . ?
C3B_1 C8B_1 H8BC_1 109.5 . . ?
H8BA_1 C8B_1 H8BC_1 109.5 . . ?
H8BB_1 C8B_1 H8BC_1 109.5 . . ?
C2B_1 C7B_1 H7BA_1 109.5 . . ?
C2B_1 C7B_1 H7BB_1 109.5 . . ?
H7BA_1 C7B_1 H7BB_1 109.5 . . ?
C2B_1 C7B_1 H7BC_1 109.5 . . ?
H7BA_1 C7B_1 H7BC_1 109.5 . . ?
H7BB_1 C7B_1 H7BC_1 109.5 . . ?
C1B_1 C6B_1 H6BA_1 109.5 . . ?
C1B_1 C6B_1 H6BB_1 109.5 . . ?
H6BA_1 C6B_1 H6BB_1 109.5 . . ?
C1B_1 C6B_1 H6BC_1 109.5 . . ?
H6BA_1 C6B_1 H6BC_1 109.5 . . ?
H6BB_1 C6B_1 H6BC_1 109.5 . . ?
C5C_1 C1C_1 C2C_1 108.8(12) . . ?
C5C_1 C1C_1 C6C_1 128(2) . . ?
C2C_1 C1C_1 C6C_1 123.4(19) . . ?
C5C_1 C1C_1 Al3_1 71.6(7) . . ?
C2C_1 C1C_1 Al3_1 70.0(7) . . ?
C6C_1 C1C_1 Al3_1 123(2) . . ?
C3C_1 C2C_1 C1C_1 106.9(12) . . ?
C3C_1 C2C_1 C7C_1 127(2) . . ?
C1C_1 C2C_1 C7C_1 126(2) . . ?
C3C_1 C2C_1 Al3_1 71.3(7) . . ?
C1C_1 C2C_1 Al3_1 73.1(7) . . ?
C7C_1 C2C_1 Al3_1 124(2) . . ?
C2C_1 C3C_1 C4C_1 108.9(12) . . ?
C2C_1 C3C_1 C8C_1 128.1(19) . . ?
C4C_1 C3C_1 C8C_1 121.9(19) . . ?
C2C_1 C3C_1 Al3_1 71.5(7) . . ?
C4C_1 C3C_1 Al3_1 72.2(7) . . ?
C8C_1 C3C_1 Al3_1 131(2) . . ?
C3C_1 C4C_1 C5C_1 107.5(12) . . ?
C3C_1 C4C_1 C9C_1 125.9(19) . . ?
C5C_1 C4C_1 C9C_1 126.5(19) . . ?
C3C_1 C4C_1 Al3_1 70.8(7) . . ?
C5C_1 C4C_1 Al3_1 72.3(7) . . ?
C9C_1 C4C_1 Al3_1 122(2) . . ?
C1C_1 C5C_1 C4C_1 107.8(12) . . ?
C1C_1 C5C_1 C10C_1 127(2) . . ?
C4C_1 C5C_1 C10C_1 125.1(19) . . ?
C1C_1 C5C_1 Al3_1 72.0(7) . . ?
C4C_1 C5C_1 Al3_1 70.8(7) . . ?
C10C_1 C5C_1 Al3_1 122(2) . . ?
C5C_1 C10C_1 H10G_1 109.5 . . ?
C5C_1 C10C_1 H10H_1 109.5 . . ?
H10G_1 C10C_1 H10H_1 109.5 . . ?
C5C_1 C10C_1 H10I_1 109.5 . . ?
H10G_1 C10C_1 H10I_1 109.5 . . ?
H10H_1 C10C_1 H10I_1 109.5 . . ?
C4C_1 C9C_1 H9CA_1 109.5 . . ?
C4C_1 C9C_1 H9CB_1 109.5 . . ?
H9CA_1 C9C_1 H9CB_1 109.5 . . ?
C4C_1 C9C_1 H9CC_1 109.5 . . ?
H9CA_1 C9C_1 H9CC_1 109.5 . . ?
H9CB_1 C9C_1 H9CC_1 109.5 . . ?
C3C_1 C8C_1 H8CA_1 109.5 . . ?
C3C_1 C8C_1 H8CB_1 109.5 . . ?
H8CA_1 C8C_1 H8CB_1 109.5 . . ?
C3C_1 C8C_1 H8CC_1 109.5 . . ?
H8CA_1 C8C_1 H8CC_1 109.5 . . ?
H8CB_1 C8C_1 H8CC_1 109.5 . . ?
C2C_1 C7C_1 H7CA_1 109.5 . . ?
C2C_1 C7C_1 H7CB_1 109.5 . . ?
H7CA_1 C7C_1 H7CB_1 109.5 . . ?
C2C_1 C7C_1 H7CC_1 109.5 . . ?
H7CA_1 C7C_1 H7CC_1 109.5 . . ?
H7CB_1 C7C_1 H7CC_1 109.5 . . ?
C1C_1 C6C_1 H6CA_1 109.5 . . ?
C1C_1 C6C_1 H6CB_1 109.5 . . ?
H6CA_1 C6C_1 H6CB_1 109.5 . . ?
C1C_1 C6C_1 H6CC_1 109.5 . . ?
H6CA_1 C6C_1 H6CC_1 109.5 . . ?
H6CB_1 C6C_1 H6CC_1 109.5 . . ?
C1_2 O1_2 Al12 152(3) . . ?
O1_2 C1_2 C4_2 109.4(17) . . ?
O1_2 C1_2 C3_2 112.0(17) . . ?
C4_2 C1_2 C3_2 114.1(13) . . ?
O1_2 C1_2 C2_2 106.0(16) . . ?
C4_2 C1_2 C2_2 108.1(12) . . ?
C3_2 C1_2 C2_2 106.9(12) . . ?
F1_2 C2_2 F3_2 105.2(17) . . ?
F1_2 C2_2 F2_2 112.7(18) . . ?
F3_2 C2_2 F2_2 108.7(17) . . ?
F1_2 C2_2 C1_2 113.9(16) . . ?
F3_2 C2_2 C1_2 106.9(15) . . ?
F2_2 C2_2 C1_2 109.1(15) . . ?
F6_2 C3_2 F4_2 106.9(17) . . ?
F6_2 C3_2 F5_2 108.5(18) . . ?
F4_2 C3_2 F5_2 106.5(18) . . ?
F6_2 C3_2 C1_2 111.6(16) . . ?
F4_2 C3_2 C1_2 114.6(17) . . ?
F5_2 C3_2 C1_2 108.6(16) . . ?
F9_2 C4_2 F7_2 111.4(18) . . ?
F9_2 C4_2 F8_2 108.2(18) . . ?
F7_2 C4_2 F8_2 106.9(18) . . ?
F9_2 C4_2 C1_2 111.9(17) . . ?
F7_2 C4_2 C1_2 108.4(15) . . ?
F8_2 C4_2 C1_2 109.9(16) . . ?
C1_3 O1_3 Al14 149(2) . . ?
O1_3 C1_3 C4_3 117.8(17) . . ?
O1_3 C1_3 C3_3 107.8(16) . . ?
C4_3 C1_3 C3_3 108.7(13) . . ?
O1_3 C1_3 C2_3 107.4(16) . . ?
C4_3 C1_3 C2_3 104.7(13) . . ?
C3_3 C1_3 C2_3 110.2(14) . . ?
F2_3 C2_3 F3_3 105.4(18) . . ?
F2_3 C2_3 F1_3 105.1(19) . . ?
F3_3 C2_3 F1_3 109.9(19) . . ?
F2_3 C2_3 C1_3 116.1(18) . . ?
F3_3 C2_3 C1_3 111.2(17) . . ?
F1_3 C2_3 C1_3 108.9(17) . . ?
F6_3 C3_3 F5_3 111.0(19) . . ?
F6_3 C3_3 F4_3 104.2(18) . . ?
F5_3 C3_3 F4_3 107.4(19) . . ?
F6_3 C3_3 C1_3 111.4(16) . . ?
F5_3 C3_3 C1_3 108.8(15) . . ?
F4_3 C3_3 C1_3 113.9(18) . . ?
F9_3 C4_3 F7_3 106.8(18) . . ?
F9_3 C4_3 F8_3 106.5(19) . . ?
F7_3 C4_3 F8_3 106.2(19) . . ?
F9_3 C4_3 C1_3 118.0(17) . . ?
F7_3 C4_3 C1_3 115.5(17) . . ?
F8_3 C4_3 C1_3 102.7(15) . . ?
C1_15 O1_15 Al14 151.9(18) . . ?
O1_15 C1_15 C3_15 109.3(14) . . ?
O1_15 C1_15 C2_15 108.0(13) . . ?
C3_15 C1_15 C2_15 110.5(12) . . ?
O1_15 C1_15 C4_15 112.3(14) . . ?
C3_15 C1_15 C4_15 108.8(12) . . ?
C2_15 C1_15 C4_15 108.0(12) . . ?
F1_15 C2_15 F3_15 111.1(17) . . ?
F1_15 C2_15 F2_15 109.0(17) . . ?
F3_15 C2_15 F2_15 106.6(17) . . ?
F1_15 C2_15 C1_15 108.4(13) . . ?
F3_15 C2_15 C1_15 111.7(14) . . ?
F2_15 C2_15 C1_15 109.9(14) . . ?
F4_15 C3_15 F5_15 112.9(18) . . ?
F4_15 C3_15 F6_15 104.0(16) . . ?
F5_15 C3_15 F6_15 108.2(18) . . ?
F4_15 C3_15 C1_15 111.3(14) . . ?
F5_15 C3_15 C1_15 109.4(16) . . ?
F6_15 C3_15 C1_15 110.9(15) . . ?
F9_15 C4_15 F7_15 110.0(17) . . ?
F9_15 C4_15 F8_15 109.7(17) . . ?
F7_15 C4_15 F8_15 109.3(17) . . ?
F9_15 C4_15 C1_15 109.1(14) . . ?
F7_15 C4_15 C1_15 108.2(13) . . ?
F8_15 C4_15 C1_15 110.5(15) . . ?
C1_51 O1_51 Al13 156.3(19) . . ?
O1_51 C1_51 C4_51 111.5(14) . . ?
O1_51 C1_51 C2_51 112.0(14) . . ?
C4_51 C1_51 C2_51 111.3(11) . . ?
O1_51 C1_51 C3_51 106.5(13) . . ?
C4_51 C1_51 C3_51 107.4(11) . . ?
C2_51 C1_51 C3_51 107.8(11) . . ?
F3_51 C2_51 F1_51 104.1(14) . . ?
F3_51 C2_51 F2_51 113.7(16) . . ?
F1_51 C2_51 F2_51 108.2(15) . . ?
F3_51 C2_51 C1_51 109.8(13) . . ?
F1_51 C2_51 C1_51 114.1(14) . . ?
F2_51 C2_51 C1_51 107.1(13) . . ?
F5_51 C3_51 F6_51 110.4(16) . . ?
F5_51 C3_51 F4_51 105.8(15) . . ?
F6_51 C3_51 F4_51 107.6(15) . . ?
F5_51 C3_51 C1_51 111.7(14) . . ?
F6_51 C3_51 C1_51 112.1(13) . . ?
F4_51 C3_51 C1_51 109.0(13) . . ?
F8_51 C4_51 F9_51 110.8(15) . . ?
F8_51 C4_51 F7_51 105.3(15) . . ?
F9_51 C4_51 F7_51 107.0(15) . . ?
F8_51 C4_51 C1_51 112.3(13) . . ?
F9_51 C4_51 C1_51 110.7(13) . . ?
F7_51 C4_51 C1_51 110.5(13) . . ?
C1_53 O1_53 Al14 152(3) . . ?
O1_53 C1_53 C3_53 111.9(17) . . ?
O1_53 C1_53 C2_53 109.4(18) . . ?
C3_53 C1_53 C2_53 109.4(12) . . ?
O1_53 C1_53 C4_53 107.4(17) . . ?
C3_53 C1_53 C4_53 112.2(12) . . ?
C2_53 C1_53 C4_53 106.4(12) . . ?
F3_53 C2_53 F2_53 108.6(17) . . ?
F3_53 C2_53 F1_53 110.0(17) . . ?
F2_53 C2_53 F1_53 110.1(17) . . ?
F3_53 C2_53 C1_53 110.4(15) . . ?
F2_53 C2_53 C1_53 109.7(14) . . ?
F1_53 C2_53 C1_53 107.9(15) . . ?
F4_53 C3_53 F6_53 108.2(17) . . ?
F4_53 C3_53 F5_53 108.9(16) . . ?
F6_53 C3_53 F5_53 107.4(17) . . ?
F4_53 C3_53 C1_53 109.2(15) . . ?
F6_53 C3_53 C1_53 112.5(17) . . ?
F5_53 C3_53 C1_53 110.6(14) . . ?
F7_53 C4_53 F8_53 108.6(17) . . ?
F7_53 C4_53 F9_53 115.2(17) . . ?
F8_53 C4_53 F9_53 104.5(15) . . ?
F7_53 C4_53 C1_53 109.4(15) . . ?
F8_53 C4_53 C1_53 110.4(15) . . ?
F9_53 C4_53 C1_53 108.5(14) . . ?
C1_54 O1_54 Al11 147(2) . . ?
O1_54 C1_54 C2_54 117.6(17) . . ?
O1_54 C1_54 C3_54 111.8(16) . . ?
C2_54 C1_54 C3_54 108.2(14) . . ?
O1_54 C1_54 C4_54 102.5(16) . . ?
C2_54 C1_54 C4_54 108.0(14) . . ?
C3_54 C1_54 C4_54 108.2(14) . . ?
F3_54 C2_54 F1_54 109(2) . . ?
F3_54 C2_54 F2_54 107.2(19) . . ?
F1_54 C2_54 F2_54 106.8(19) . . ?
F3_54 C2_54 C1_54 111.3(18) . . ?
F1_54 C2_54 C1_54 113.3(17) . . ?
F2_54 C2_54 C1_54 109.3(17) . . ?
F5_54 C3_54 F6_54 108(2) . . ?
F5_54 C3_54 F4_54 109.4(19) . . ?
F6_54 C3_54 F4_54 106(2) . . ?
F5_54 C3_54 C1_54 107.6(16) . . ?
F6_54 C3_54 C1_54 110.3(18) . . ?
F4_54 C3_54 C1_54 114.7(18) . . ?
C3_54 F4_54 F5_33 147(3) . . ?
F8_54 C4_54 F7_54 112(2) . . ?
F8_54 C4_54 F9_54 113(2) . . ?
F7_54 C4_54 F9_54 110(2) . . ?
F8_54 C4_54 C1_54 111.3(18) . . ?
F7_54 C4_54 C1_54 105.8(17) . . ?
F9_54 C4_54 C1_54 104.2(17) . . ?
C1_55 O1_55 Al12 148.6(10) . . ?
O1_55 C1_55 C3_55 112.6(10) . . ?
O1_55 C1_55 C4_55 107.2(10) . . ?
C3_55 C1_55 C4_55 107.5(10) . . ?
O1_55 C1_55 C2_55 106.8(9) . . ?
C3_55 C1_55 C2_55 110.1(9) . . ?
C4_55 C1_55 C2_55 112.7(10) . . ?
F2_55 C2_55 F3_55 110.4(13) . . ?
F2_55 C2_55 F1_55 107.3(11) . . ?
F3_55 C2_55 F1_55 107.5(12) . . ?
F2_55 C2_55 C1_55 110.7(10) . . ?
F3_55 C2_55 C1_55 110.2(10) . . ?
F1_55 C2_55 C1_55 110.7(11) . . ?
F4_55 C3_55 F5_55 109.8(12) . . ?
F4_55 C3_55 F6_55 107.7(13) . . ?
F5_55 C3_55 F6_55 105.5(12) . . ?
F4_55 C3_55 C1_55 107.8(10) . . ?
F5_55 C3_55 C1_55 113.4(11) . . ?
F6_55 C3_55 C1_55 112.5(13) . . ?
F8_55 C4_55 F9_55 109.2(12) . . ?
F8_55 C4_55 F7_55 108.1(11) . . ?
F9_55 C4_55 F7_55 106.2(13) . . ?
F8_55 C4_55 C1_55 111.3(12) . . ?
F9_55 C4_55 C1_55 109.5(12) . . ?
F7_55 C4_55 C1_55 112.4(12) . . ?
C1_56 O1_56 Al12 168(4) . . ?
O1_56 C1_56 C2_56 108.8(19) . . ?
O1_56 C1_56 C3_56 108.9(19) . . ?
C2_56 C1_56 C3_56 110.7(15) . . ?
O1_56 C1_56 C4_56 106.2(18) . . ?
C2_56 C1_56 C4_56 112.8(16) . . ?
C3_56 C1_56 C4_56 109.4(15) . . ?
F1_56 C2_56 F2_56 108(2) . . ?
F1_56 C2_56 F3_56 108(2) . . ?
F2_56 C2_56 F3_56 106(2) . . ?
F1_56 C2_56 C1_56 111.7(19) . . ?
F2_56 C2_56 C1_56 113.1(19) . . ?
F3_56 C2_56 C1_56 110.7(19) . . ?
F5_56 C3_56 F6_56 109(2) . . ?
F5_56 C3_56 F4_56 109(2) . . ?
F6_56 C3_56 F4_56 107(2) . . ?
F5_56 C3_56 C1_56 108.9(18) . . ?
F6_56 C3_56 C1_56 112(2) . . ?
F4_56 C3_56 C1_56 111.6(19) . . ?
F8_56 C4_56 F7_56 106(2) . . ?
F8_56 C4_56 F9_56 109(2) . . ?
F7_56 C4_56 F9_56 109(2) . . ?
F8_56 C4_56 C1_56 114(2) . . ?
F7_56 C4_56 C1_56 110.8(19) . . ?
F9_56 C4_56 C1_56 107.8(19) . . ?
C5_57 C1_57 C2_57 107.8(12) . . ?
C5_57 C1_57 C10_57 128.6(18) . . ?
C2_57 C1_57 C10_57 123.6(17) . . ?
C5_57 C1_57 Al1 69.6(15) . . ?
C2_57 C1_57 Al1 77.2(9) . . ?
C10_57 C1_57 Al1 120.0(17) . . ?
C3_57 C2_57 C1_57 108.4(12) . . ?
C3_57 C2_57 C9_57 125.0(17) . . ?
C1_57 C2_57 C9_57 126.6(17) . . ?
C3_57 C2_57 Al1 74.5(9) . . ?
C1_57 C2_57 Al1 67.7(9) . . ?
C9_57 C2_57 Al1 126.3(16) . . ?
C2_57 C3_57 C4_57 107.7(12) . . ?
C2_57 C3_57 C8_57 127.0(17) . . ?
C4_57 C3_57 C8_57 125.3(17) . . ?
C2_57 C3_57 Al1 71.6(9) . . ?
C4_57 C3_57 Al1 68.2(14) . . ?
C8_57 C3_57 Al1 125.3(15) . . ?
C5_57 C4_57 C3_57 108.2(11) . . ?
C5_57 C4_57 C7_57 126.0(17) . . ?
C3_57 C4_57 C7_57 125.7(17) . . ?
C5_57 C4_57 Al1 68.1(17) . . ?
C3_57 C4_57 Al1 77.2(13) . . ?
C7_57 C4_57 Al1 122(2) . . ?
C4_57 C5_57 C1_57 108.0(12) . . ?
C4_57 C5_57 C6_57 126.3(17) . . ?
C1_57 C5_57 C6_57 125.6(17) . . ?
C4_57 C5_57 Al1 75.7(17) . . ?
C1_57 C5_57 Al1 73.7(14) . . ?
C6_57 C5_57 Al1 119(2) . . ?
C5_57 C6_57 H6A_57 109.5 . . ?
C5_57 C6_57 H6B_57 109.5 . . ?
H6A_57 C6_57 H6B_57 109.5 . . ?
C5_57 C6_57 H6C_57 109.5 . . ?
H6A_57 C6_57 H6C_57 109.5 . . ?
H6B_57 C6_57 H6C_57 109.5 . . ?
C4_57 C7_57 H7A_57 109.5 . . ?
C4_57 C7_57 H7B_57 109.5 . . ?
H7A_57 C7_57 H7B_57 109.5 . . ?
C4_57 C7_57 H7C_57 109.5 . . ?
H7A_57 C7_57 H7C_57 109.5 . . ?
H7B_57 C7_57 H7C_57 109.5 . . ?
C3_57 C8_57 H8A_57 109.5 . . ?
C3_57 C8_57 H8B_57 109.5 . . ?
H8A_57 C8_57 H8B_57 109.5 . . ?
C3_57 C8_57 H8C_57 109.5 . . ?
H8A_57 C8_57 H8C_57 109.5 . . ?
H8B_57 C8_57 H8C_57 109.5 . . ?
C2_57 C9_57 H9A_57 109.5 . . ?
C2_57 C9_57 H9B_57 109.5 . . ?
H9A_57 C9_57 H9B_57 109.5 . . ?
C2_57 C9_57 H9C_57 109.5 . . ?
H9A_57 C9_57 H9C_57 109.5 . . ?
H9B_57 C9_57 H9C_57 109.5 . . ?
C1_57 C10_57 H10A_57 109.5 . . ?
C1_57 C10_57 H10B_57 109.5 . . ?
H10A_57 C10_57 H10B_57 109.5 . . ?
C1_57 C10_57 H10C_57 109.5 . . ?
H10A_57 C10_57 H10C_57 109.5 . . ?
H10B_57 C10_57 H10C_57 109.5 . . ?
C1_58 O1_58 Al13 140.9(16) . . ?
O1_58 C1_58 C4_58 115.6(14) . . ?
O1_58 C1_58 C2_58 106.5(13) . . ?
C4_58 C1_58 C2_58 109.5(12) . . ?
O1_58 C1_58 C3_58 104.7(12) . . ?
C4_58 C1_58 C3_58 110.9(12) . . ?
C2_58 C1_58 C3_58 109.4(12) . . ?
F2_58 C2_58 F3_58 107.2(17) . . ?
F2_58 C2_58 F1_58 106.6(18) . . ?
F3_58 C2_58 F1_58 107.1(17) . . ?
F2_58 C2_58 C1_58 112.8(17) . . ?
F3_58 C2_58 C1_58 113.6(15) . . ?
F1_58 C2_58 C1_58 109.1(15) . . ?
F4_58 C3_58 F5_58 109.7(16) . . ?
F4_58 C3_58 F6_58 109.1(16) . . ?
F5_58 C3_58 F6_58 104.9(16) . . ?
F4_58 C3_58 C1_58 108.3(14) . . ?
F5_58 C3_58 C1_58 109.0(13) . . ?
F6_58 C3_58 C1_58 115.8(15) . . ?
F7_58 C4_58 F9_58 107.8(16) . . ?
F7_58 C4_58 F8_58 100.7(16) . . ?
F9_58 C4_58 F8_58 108.9(16) . . ?
F7_58 C4_58 C1_58 112.6(15) . . ?
F9_58 C4_58 C1_58 118.8(14) . . ?
F8_58 C4_58 C1_58 106.5(14) . . ?
C1_59 O1_59 Al10 154(3) . . ?
O1_59 C1_59 C2_59 110.7(17) . . ?
O1_59 C1_59 C3_59 109.6(16) . . ?
C2_59 C1_59 C3_59 108.2(11) . . ?
O1_59 C1_59 C4_59 109.7(17) . . ?
C2_59 C1_59 C4_59 109.0(12) . . ?
C3_59 C1_59 C4_59 109.6(12) . . ?
F1_59 C2_59 F3_59 105.3(16) . . ?
F1_59 C2_59 F2_59 107.9(17) . . ?
F3_59 C2_59 F2_59 106.8(16) . . ?
F1_59 C2_59 C1_59 111.0(13) . . ?
F3_59 C2_59 C1_59 114.2(15) . . ?
F2_59 C2_59 C1_59 111.3(15) . . ?
F5_59 C3_59 F6_59 108.2(17) . . ?
F5_59 C3_59 F4_59 109.1(16) . . ?
F6_59 C3_59 F4_59 108.9(17) . . ?
F5_59 C3_59 C1_59 110.5(13) . . ?
F6_59 C3_59 C1_59 111.2(16) . . ?
F4_59 C3_59 C1_59 108.9(13) . . ?
F7_59 C4_59 F9_59 104.4(16) . . ?
F7_59 C4_59 F8_59 106.1(16) . . ?
F9_59 C4_59 F8_59 109.7(16) . . ?
F7_59 C4_59 C1_59 113.5(14) . . ?
F9_59 C4_59 C1_59 109.7(13) . . ?
F8_59 C4_59 C1_59 113.0(15) . . ?
C1_60 O1_60 Al13 150(3) . . ?
O1_60 C1_60 C4_60 110.8(17) . . ?
O1_60 C1_60 C2_60 113.1(16) . . ?
C4_60 C1_60 C2_60 109.1(12) . . ?
O1_60 C1_60 C3_60 107.7(16) . . ?
C4_60 C1_60 C3_60 108.1(12) . . ?
C2_60 C1_60 C3_60 107.9(12) . . ?
F1_60 C2_60 F3_60 116.0(19) . . ?
F1_60 C2_60 F2_60 106.0(18) . . ?
F3_60 C2_60 F2_60 107.1(19) . . ?
F1_60 C2_60 C1_60 109.0(16) . . ?
F3_60 C2_60 C1_60 107.7(14) . . ?
F2_60 C2_60 C1_60 111.1(17) . . ?
F6_60 C3_60 F5_60 117.9(19) . . ?
F6_60 C3_60 F4_60 104.5(18) . . ?
F5_60 C3_60 F4_60 105.6(17) . . ?
F6_60 C3_60 C1_60 109.2(15) . . ?
F5_60 C3_60 C1_60 110.7(15) . . ?
F4_60 C3_60 C1_60 108.4(14) . . ?
F7_60 C4_60 F8_60 101.9(17) . . ?
F7_60 C4_60 F9_60 110.8(19) . . ?
F8_60 C4_60 F9_60 113.3(18) . . ?
F7_60 C4_60 C1_60 110.2(17) . . ?
F8_60 C4_60 C1_60 109.0(15) . . ?
F9_60 C4_60 C1_60 111.3(16) . . ?
C1_61 O1_61 Al14 140(3) . . ?
O1_61 C1_61 C2_61 106.5(16) . . ?
O1_61 C1_61 C3_61 110.9(17) . . ?
C2_61 C1_61 C3_61 108.1(12) . . ?
O1_61 C1_61 C4_61 110.7(17) . . ?
C2_61 C1_61 C4_61 112.3(12) . . ?
C3_61 C1_61 C4_61 108.3(12) . . ?
F1_61 C2_61 F2_61 117.5(18) . . ?
F1_61 C2_61 F3_61 97.1(16) . . ?
F2_61 C2_61 F3_61 107.5(17) . . ?
F1_61 C2_61 C1_61 108.4(14) . . ?
F2_61 C2_61 C1_61 111.7(14) . . ?
F3_61 C2_61 C1_61 114.1(15) . . ?
F5_61 C3_61 F6_61 108.5(16) . . ?
F5_61 C3_61 F4_61 108.8(17) . . ?
F6_61 C3_61 F4_61 112.2(17) . . ?
F5_61 C3_61 C1_61 107.2(14) . . ?
F6_61 C3_61 C1_61 113.6(15) . . ?
F4_61 C3_61 C1_61 106.4(14) . . ?
F8_61 C4_61 F9_61 104.5(16) . . ?
F8_61 C4_61 F7_61 102.8(17) . . ?
F9_61 C4_61 F7_61 115.4(17) . . ?
F8_61 C4_61 C1_61 112.6(16) . . ?
F9_61 C4_61 C1_61 111.4(14) . . ?
F7_61 C4_61 C1_61 109.8(15) . . ?
C1_62 O1_62 Al12 151.4(11) . . ?
O1_62 C1_62 C3_62 112.1(10) . . ?
O1_62 C1_62 C4_62 107.2(10) . . ?
C3_62 C1_62 C4_62 109.5(10) . . ?
O1_62 C1_62 C2_62 109.4(10) . . ?
C3_62 C1_62 C2_62 110.0(10) . . ?
C4_62 C1_62 C2_62 108.5(9) . . ?
F3_62 C2_62 F1_62 104.8(14) . . ?
F3_62 C2_62 F2_62 108.8(12) . . ?
F1_62 C2_62 F2_62 108.4(14) . . ?
F3_62 C2_62 C1_62 112.0(11) . . ?
F1_62 C2_62 C1_62 110.3(13) . . ?
F2_62 C2_62 C1_62 112.3(11) . . ?
F6_62 C3_62 F5_62 103.9(12) . . ?
F6_62 C3_62 F4_62 107.9(13) . . ?
F5_62 C3_62 F4_62 109.3(13) . . ?
F6_62 C3_62 C1_62 115.2(12) . . ?
F5_62 C3_62 C1_62 109.9(11) . . ?
F4_62 C3_62 C1_62 110.3(11) . . ?
F9_62 C4_62 F7_62 108.4(11) . . ?
F9_62 C4_62 F8_62 104.3(11) . . ?
F7_62 C4_62 F8_62 106.5(11) . . ?
F9_62 C4_62 C1_62 113.2(10) . . ?
F7_62 C4_62 C1_62 112.3(10) . . ?
F8_62 C4_62 C1_62 111.6(10) . . ?

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

data_P-1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2194540'
loop_
_audit_author_name
_audit_author_address
'Philipp Dabringhaus'
;University of Freiburg
Germany
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V107 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C48.10 H46.39 Al4 F36.73 In O4'
_chemical_formula_moiety         'C16 O4 F36 Al4 1-, C30 H45 Al3 In+1, C6H5F'
_chemical_formula_weight         1609.11
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   22.327(6)
_cell_length_b                   26.903(8)
_cell_length_c                   29.692(9)
_cell_angle_alpha                88.983(7)
_cell_angle_beta                 70.929(9)
_cell_angle_gamma                70.884(7)
_cell_volume                     15847(8)
_cell_formula_units_Z            10
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9589
_cell_measurement_theta_min      2.255
_cell_measurement_theta_max      27.884
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'layering a solution of 1,2-difluorobenzene with n-heptane at -40°C'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             7986
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            891645
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_theta_min         1.436
_diffrn_reflns_theta_max         30.613
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             97222
_reflns_number_gt                69215
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15 Patch 4/2021-03-15 && APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0972P)²+29.0975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         97222
_refine_ls_number_parameters     8649
_refine_ls_number_restraints     352965
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1920
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.412
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.468
_refine_diff_density_min         -1.362
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_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
Al16 Al 1.19221(4) 0.33776(3) 0.03467(3) 0.02221(15) Uani 1 1 d . . . . .
Al17 Al 1.03745(4) 0.04305(3) 0.17543(3) 0.02463(16) Uani 1 1 d . . . . .
Al18 Al 0.59400(4) 0.16178(3) 0.45784(4) 0.02887(18) Uani 1 1 d . . . . .
Al19 Al 0.23617(5) 0.47615(4) 0.35591(3) 0.02771(17) Uani 1 1 d . . . . .
Al20 Al 0.38957(4) 0.77898(3) 0.22040(3) 0.02288(15) Uani 1 1 d . . . . .
In1 In 0.28067(2) 0.53915(2) 0.70786(2) 0.03252(5) Uani 1 1 d . . . . .
Al2 Al 0.22501(6) 0.47316(4) 0.67990(4) 0.0357(2) Uani 1 1 d . . . . .
Al3 Al 0.19547(6) 0.59303(4) 0.66092(4) 0.0393(2) Uani 1 1 d . . . . .
Al1 Al 0.34298(6) 0.50890(5) 0.61058(4) 0.0431(3) Uani 1 1 d . . . . .
O1_1 O 0.30588(18) 0.80414(19) 0.25395(14) 0.0365(9) Uani 0.757(3) 1 d D U P A
1
C1_1 C 0.2559(3) 0.8240(2) 0.29548(18) 0.0385(9) Uani 0.757(3) 1 d D U P A 1
C2_1 C 0.1911(3) 0.8554(2) 0.2857(2) 0.0613(12) Uani 0.757(3) 1 d D U P A 1
F1_1 F 0.1642(2) 0.8221(3) 0.2739(2) 0.1020(17) Uani 0.757(3) 1 d D U P A 1
F2_1 F 0.1450(2) 0.8884(2) 0.32312(19) 0.1028(17) Uani 0.757(3) 1 d D U P A 1
F3_1 F 0.2037(2) 0.88313(19) 0.24970(18) 0.0833(13) Uani 0.757(3) 1 d D U P A 1
C3_1 C 0.2726(3) 0.8624(2) 0.3243(2) 0.0589(12) Uani 0.757(3) 1 d D U P A 1
F4_1 F 0.3355(2) 0.8431(2) 0.32251(16) 0.0965(17) Uani 0.757(3) 1 d D U P A 1
F5_1 F 0.2641(2) 0.90900(15) 0.30637(15) 0.0748(12) Uani 0.757(3) 1 d D U P A 1
F6_1 F 0.2332(3) 0.87148(17) 0.37087(13) 0.0848(15) Uani 0.757(3) 1 d D U P A 1
C4_1 C 0.2465(4) 0.7794(3) 0.3275(2) 0.0762(15) Uani 0.757(3) 1 d D U P A 1
F7_1 F 0.2935(3) 0.7615(2) 0.34672(18) 0.1044(19) Uani 0.757(3) 1 d D U P A 1
F8_1 F 0.1858(3) 0.7947(2) 0.36221(19) 0.111(2) Uani 0.757(3) 1 d D U P A 1
F9_1 F 0.2465(4) 0.7398(2) 0.30010(19) 0.116(2) Uani 0.757(3) 1 d D U P A 1
O1_2 O 0.4368(5) 0.8195(3) 0.2105(3) 0.0390(15) Uani 0.596(5) 1 d D U P A 1
C1_2 C 0.4553(3) 0.8572(3) 0.1846(3) 0.0478(14) Uani 0.596(5) 1 d D U P A 1
C2_2 C 0.4942(4) 0.8350(3) 0.1314(3) 0.068(2) Uani 0.596(5) 1 d D U P A 1
F1_2 F 0.4520(4) 0.8355(3) 0.1079(2) 0.0821(17) Uani 0.596(5) 1 d D U P A 1
F2_2 F 0.5322(3) 0.8633(3) 0.1077(3) 0.092(2) Uani 0.596(5) 1 d D U P A 1
F3_2 F 0.5355(4) 0.7858(3) 0.1278(3) 0.082(2) Uani 0.596(5) 1 d D U P A 1
C3_2 C 0.5016(4) 0.8742(3) 0.2051(3) 0.0606(17) Uani 0.596(5) 1 d D U P A 1
F4_2 F 0.4778(3) 0.8797(2) 0.2523(2) 0.0711(15) Uani 0.596(5) 1 d D U P A 1
F5_2 F 0.5634(2) 0.8379(2) 0.1913(3) 0.081(2) Uani 0.596(5) 1 d D U P A 1
F6_2 F 0.5076(3) 0.92068(19) 0.1900(3) 0.0743(18) Uani 0.596(5) 1 d D U P A 1
C4_2 C 0.3926(3) 0.9056(3) 0.1869(3) 0.0547(15) Uani 0.596(5) 1 d D U P A 1
F7_2 F 0.3680(4) 0.9335(3) 0.2298(3) 0.0690(17) Uani 0.596(5) 1 d D U P A 1
F8_2 F 0.4068(5) 0.9383(3) 0.1532(4) 0.072(2) Uani 0.596(5) 1 d D U P A 1
F9_2 F 0.3441(2) 0.8907(2) 0.1813(2) 0.0576(14) Uani 0.596(5) 1 d D U P A 1
O1_3 O 0.4253(4) 0.7285(4) 0.2531(2) 0.0235(13) Uani 0.448(5) 1 d D U P A 1
C1_3 C 0.4831(5) 0.6982(4) 0.2599(3) 0.0297(12) Uani 0.448(5) 1 d D U P A 1
C2_3 C 0.4769(5) 0.6431(4) 0.2719(3) 0.0389(14) Uani 0.448(5) 1 d D U P A 1
F1_3 F 0.4849(4) 0.6146(2) 0.2328(3) 0.0488(15) Uani 0.448(5) 1 d D U P A 1
F2_3 F 0.5224(7) 0.6149(7) 0.2912(7) 0.055(2) Uani 0.448(5) 1 d D U P A 1
F3_3 F 0.4169(3) 0.6478(3) 0.3019(3) 0.0567(16) Uani 0.448(5) 1 d D U P A 1
C3_3 C 0.4912(5) 0.7253(3) 0.3025(3) 0.0408(15) Uani 0.448(5) 1 d D U P A 1
F4_3 F 0.4772(3) 0.7766(2) 0.2989(3) 0.0557(16) Uani 0.448(5) 1 d D U P A 1
F5_3 F 0.4446(3) 0.7219(3) 0.34337(18) 0.0601(16) Uani 0.448(5) 1 d D U P A 1
F6_3 F 0.5506(3) 0.7042(4) 0.3065(3) 0.059(2) Uani 0.448(5) 1 d D U P A 1
C4_3 C 0.5475(4) 0.6892(4) 0.2157(3) 0.0380(14) Uani 0.448(5) 1 d D U P A 1
F7_3 F 0.5670(3) 0.7319(2) 0.2112(3) 0.0566(16) Uani 0.448(5) 1 d D U P A 1
F8_3 F 0.5988(4) 0.6478(3) 0.2181(3) 0.0446(16) Uani 0.448(5) 1 d D U P A 1
F9_3 F 0.5364(3) 0.6822(3) 0.17576(18) 0.0541(15) Uani 0.448(5) 1 d D U P A 1
O1_4 O 0.3987(4) 0.7541(3) 0.1657(3) 0.0313(12) Uani 0.513(4) 1 d D U P A 1
C1_4 C 0.3747(4) 0.7322(3) 0.1379(3) 0.0436(11) Uani 0.513(4) 1 d D U P A 1
C2_4 C 0.4289(5) 0.7229(4) 0.0859(3) 0.0594(16) Uani 0.513(4) 1 d D U P A 1
F1_4 F 0.4201(6) 0.7688(4) 0.0678(4) 0.091(3) Uani 0.513(4) 1 d D U P A 1
F2_4 F 0.4164(5) 0.6926(3) 0.0577(2) 0.089(2) Uani 0.513(4) 1 d D U P A 1
F3_4 F 0.4901(3) 0.6986(2) 0.08796(19) 0.0666(14) Uani 0.513(4) 1 d D U P A 1
C3_4 C 0.3751(5) 0.6763(4) 0.1518(3) 0.0607(15) Uani 0.513(4) 1 d D U P A 1
F4_4 F 0.3325(4) 0.6789(4) 0.1949(3) 0.078(2) Uani 0.513(4) 1 d D U P A 1
F5_4 F 0.4356(4) 0.6453(3) 0.1516(3) 0.0736(18) Uani 0.513(4) 1 d D U P A 1
F6_4 F 0.3633(6) 0.6459(4) 0.1229(3) 0.107(2) Uani 0.513(4) 1 d D U P A 1
C4_4 C 0.3070(4) 0.7725(3) 0.1365(3) 0.0613(14) Uani 0.513(4) 1 d D U P A 1
F7_4 F 0.2588(3) 0.7715(3) 0.1744(2) 0.0729(15) Uani 0.513(4) 1 d D U P A 1
F8_4 F 0.2868(5) 0.7598(3) 0.1022(3) 0.095(2) Uani 0.513(4) 1 d D U P A 1
F9_4 F 0.3033(4) 0.8218(2) 0.1380(3) 0.0869(18) Uani 0.513(4) 1 d D U P A 1
O1_5 O 0.2002(3) 0.4817(2) 0.31308(18) 0.0643(9) Uani 0.839(3) 1 d D U P B 1
C1_5 C 0.1504(3) 0.48118(19) 0.29712(17) 0.0517(7) Uani 0.839(3) 1 d D U P B 1
C2_5 C 0.0922(4) 0.5346(2) 0.3096(2) 0.0816(11) Uani 0.839(3) 1 d D U P B 1
F1_5 F 0.1080(3) 0.57145(16) 0.28467(15) 0.1060(14) Uani 0.839(3) 1 d D U P B 1
F2_5 F 0.0397(2) 0.5314(2) 0.29953(19) 0.1174(14) Uani 0.839(3) 1 d D U P B 1
F3_5 F 0.0767(3) 0.55022(17) 0.35504(15) 0.1179(17) Uani 0.839(3) 1 d D U P B 1
C3_5 C 0.1215(3) 0.4374(2) 0.3174(2) 0.0630(8) Uani 0.839(3) 1 d D U P B 1
F4_5 F 0.1702(3) 0.39549(16) 0.32120(17) 0.0937(12) Uani 0.839(3) 1 d D U P B 1
F5_5 F 0.0752(2) 0.45407(19) 0.36096(16) 0.0739(10) Uani 0.839(3) 1 d D U P B 1
F6_5 F 0.0948(3) 0.4223(2) 0.28916(16) 0.0951(11) Uani 0.839(3) 1 d D U P B 1
C4_5 C 0.1842(3) 0.4700(2) 0.2416(2) 0.0630(8) Uani 0.839(3) 1 d D U P B 1
F7_5 F 0.2239(3) 0.42023(18) 0.23050(16) 0.1077(14) Uani 0.839(3) 1 d D U P B 1
F8_5 F 0.1393(2) 0.48084(17) 0.21975(14) 0.0742(9) Uani 0.839(3) 1 d D U P B 1
F9_5 F 0.2184(2) 0.5018(2) 0.22539(17) 0.0845(11) Uani 0.839(3) 1 d D U P B 1
O1_6 O 0.2661(3) 0.52604(17) 0.35910(18) 0.0401(10) Uani 0.651(8) 1 d D U P B 1
C1_6 C 0.2624(4) 0.5769(3) 0.3533(3) 0.0445(15) Uani 0.651(8) 1 d D U P B 1
C2_6 C 0.3060(5) 0.5805(4) 0.3013(3) 0.065(2) Uani 0.651(8) 1 d D U P B 1
F1_6 F 0.3709(4) 0.5601(3) 0.2959(3) 0.092(2) Uani 0.651(8) 1 d D U P B 1
F2_6 F 0.2918(6) 0.6304(4) 0.2908(5) 0.099(4) Uani 0.651(8) 1 d D U P B 1
F3_6 F 0.2962(5) 0.5521(4) 0.2698(3) 0.081(3) Uani 0.651(8) 1 d D U P B 1
C3_6 C 0.1899(4) 0.6143(3) 0.3616(3) 0.0564(17) Uani 0.651(8) 1 d D U P B 1
F4_6 F 0.1470(2) 0.6005(3) 0.39787(19) 0.0683(15) Uani 0.651(8) 1 d D U P B 1
F5_6 F 0.1717(3) 0.6114(3) 0.32382(19) 0.0808(17) Uani 0.651(8) 1 d D U P B 1
F6_6 F 0.1804(4) 0.6654(2) 0.3717(2) 0.0769(18) Uani 0.651(8) 1 d D U P B 1
C4_6 C 0.2889(5) 0.5967(3) 0.3887(4) 0.060(2) Uani 0.651(8) 1 d D U P B 1
F7_6 F 0.2435(6) 0.6043(6) 0.4329(4) 0.080(3) Uani 0.651(8) 1 d D U P B 1
F8_6 F 0.3022(5) 0.6412(3) 0.3778(3) 0.090(3) Uani 0.651(8) 1 d D U P B 1
F9_6 F 0.3453(3) 0.5599(2) 0.3896(3) 0.0802(17) Uani 0.651(8) 1 d D U P B 1
O1_7 O 0.1790(3) 0.4653(5) 0.4083(3) 0.0388(18) Uani 0.527(5) 1 d D U P B 1
C1_7 C 0.1662(4) 0.4570(3) 0.4549(4) 0.0431(18) Uani 0.527(5) 1 d D U P B 1
C2_7 C 0.1380(4) 0.4110(3) 0.4674(3) 0.0575(18) Uani 0.527(5) 1 d D U P B 1
F1_7 F 0.0798(7) 0.4221(5) 0.4608(7) 0.082(3) Uani 0.527(5) 1 d D U P B 1
F2_7 F 0.1320(5) 0.3996(3) 0.5126(2) 0.079(2) Uani 0.527(5) 1 d D U P B 1
F3_7 F 0.1785(5) 0.3666(3) 0.4397(3) 0.069(2) Uani 0.527(5) 1 d D U P B 1
C3_7 C 0.2256(3) 0.4489(3) 0.4735(2) 0.0453(15) Uani 0.527(5) 1 d D U P B 1
F4_7 F 0.2634(7) 0.4782(7) 0.4543(6) 0.078(4) Uani 0.527(5) 1 d D U P B 1
F5_7 F 0.2656(5) 0.3985(4) 0.4638(4) 0.072(3) Uani 0.527(5) 1 d D U P B 1
F6_7 F 0.2069(11) 0.4608(6) 0.5208(4) 0.066(4) Uani 0.527(5) 1 d D U P B 1
C4_7 C 0.1090(4) 0.5101(3) 0.4800(2) 0.0469(15) Uani 0.527(5) 1 d D U P B 1
F7_7 F 0.1352(3) 0.5482(2) 0.4775(2) 0.0544(15) Uani 0.527(5) 1 d D U P B 1
F8_7 F 0.0761(3) 0.5070(3) 0.52440(19) 0.0579(15) Uani 0.527(5) 1 d D U P B 1
F9_7 F 0.0693(6) 0.5237(4) 0.4538(4) 0.074(3) Uani 0.527(5) 1 d D U P B 1
O1_8 O 0.3144(3) 0.4384(3) 0.3429(3) 0.0628(11) Uani 0.459(5) 1 d D U P B 1
C1_8 C 0.3689(5) 0.3947(4) 0.3200(4) 0.0564(13) Uani 0.459(5) 1 d D U P B 1
C2_8 C 0.4281(5) 0.4007(5) 0.3323(4) 0.0720(18) Uani 0.459(5) 1 d D U P B 1
F1_8 F 0.4423(5) 0.4429(4) 0.3128(5) 0.098(3) Uani 0.459(5) 1 d D U P B 1
F2_8 F 0.4827(5) 0.3590(4) 0.3147(5) 0.090(3) Uani 0.459(5) 1 d D U P B 1
F3_8 F 0.4105(4) 0.4085(5) 0.3794(4) 0.086(2) Uani 0.459(5) 1 d D U P B 1
C3_8 C 0.3574(5) 0.3426(4) 0.3326(4) 0.0602(16) Uani 0.459(5) 1 d D U P B 1
F4_8 F 0.2965(4) 0.3452(4) 0.3322(3) 0.080(2) Uani 0.459(5) 1 d D U P B 1
F5_8 F 0.3817(5) 0.3201(4) 0.3701(3) 0.084(2) Uani 0.459(5) 1 d D U P B 1
F6_8 F 0.4034(5) 0.3041(3) 0.3001(3) 0.070(2) Uani 0.459(5) 1 d D U P B 1
C4_8 C 0.3820(6) 0.3981(5) 0.2655(4) 0.0625(18) Uani 0.459(5) 1 d D U P B 1
F7_8 F 0.3432(5) 0.3795(4) 0.2490(3) 0.072(2) Uani 0.459(5) 1 d D U P B 1
F8_8 F 0.4457(6) 0.3756(7) 0.2370(6) 0.085(4) Uani 0.459(5) 1 d D U P B 1
F9_8 F 0.3599(5) 0.4480(4) 0.2589(3) 0.0548(17) Uani 0.459(5) 1 d D U P B 1
O1_9 O 1.1287(2) 0.35877(18) 0.09137(14) 0.0158(8) Uani 0.459(5) 1 d D U P B 1
C1_9 C 1.0616(4) 0.3759(3) 0.1176(3) 0.0276(14) Uani 0.459(5) 1 d D U P B 1
C2_9 C 1.0536(5) 0.3876(4) 0.1706(3) 0.0354(17) Uani 0.459(5) 1 d D U P B 1
F1_9 F 1.0682(7) 0.4309(4) 0.1758(5) 0.0499(19) Uani 0.459(5) 1 d D U P B 1
F2_9 F 0.9919(4) 0.3948(5) 0.2014(4) 0.0521(18) Uani 0.459(5) 1 d D U P B 1
F3_9 F 1.0968(3) 0.3485(3) 0.18336(16) 0.0459(14) Uani 0.459(5) 1 d D U P B 1
C3_9 C 1.0297(5) 0.3331(4) 0.1142(4) 0.040(2) Uani 0.459(5) 1 d D U P B 1
F4_9 F 1.0475(5) 0.3148(4) 0.0687(4) 0.052(2) Uani 0.459(5) 1 d D U P B 1
F5_9 F 1.0509(5) 0.2933(3) 0.1394(4) 0.056(2) Uani 0.459(5) 1 d D U P B 1
F6_9 F 0.9632(4) 0.3516(3) 0.1323(4) 0.0440(16) Uani 0.459(5) 1 d D U P B 1
C4_9 C 1.0247(5) 0.4278(4) 0.1001(4) 0.046(2) Uani 0.459(5) 1 d D U P B 1
F7_9 F 1.0146(4) 0.4187(6) 0.0599(4) 0.070(3) Uani 0.459(5) 1 d D U P B 1
F8_9 F 0.9618(4) 0.4536(3) 0.1322(4) 0.0401(16) Uani 0.459(5) 1 d D U P B 1
F9_9 F 1.0618(5) 0.4589(3) 0.0893(4) 0.059(2) Uani 0.459(5) 1 d D U P B 1
O1_10 O 1.19991(19) 0.27500(13) 0.01645(15) 0.0400(9) Uani 0.882(3) 1 d D U P B
1
C1_10 C 1.2327(2) 0.22260(15) 0.01489(16) 0.0417(9) Uani 0.882(3) 1 d D U P B 1
C2_10 C 1.2525(2) 0.20751(16) 0.06045(18) 0.0527(11) Uani 0.882(3) 1 d D U P B
1
F1_10 F 1.30942(15) 0.21630(11) 0.05710(13) 0.0589(8) Uani 0.882(3) 1 d D U P B
1
F2_10 F 1.2636(2) 0.15673(14) 0.06679(17) 0.0659(11) Uani 0.882(3) 1 d D U P B
1
F3_10 F 1.2041(2) 0.23667(19) 0.09924(17) 0.0705(12) Uani 0.882(3) 1 d D U P B
1
C3_10 C 1.1841(2) 0.19357(17) 0.01213(19) 0.0499(10) Uani 0.882(3) 1 d D U P B
1
F4_10 F 1.15187(18) 0.21452(12) -0.01844(14) 0.0590(8) Uani 0.882(3) 1 d D U P
B 1
F5_10 F 1.13685(17) 0.19849(12) 0.05453(13) 0.0671(9) Uani 0.882(3) 1 d D U P B
1
F6_10 F 1.21528(19) 0.14191(10) -0.00151(14) 0.0660(9) Uani 0.882(3) 1 d D U P
B 1
C4_10 C 1.2971(2) 0.20489(18) -0.02949(19) 0.0474(10) Uani 0.882(3) 1 d D U P B
1
F7_10 F 1.28126(17) 0.20362(13) -0.06951(12) 0.0591(8) Uani 0.882(3) 1 d D U P
B 1
F8_10 F 1.33780(16) 0.15585(11) -0.02789(13) 0.0625(9) Uani 0.882(3) 1 d D U P
B 1
F9_10 F 1.33105(14) 0.23716(11) -0.03384(12) 0.0574(8) Uani 0.882(3) 1 d D U P
B 1
O1_11 O 1.16698(18) 0.38176(12) -0.00476(11) 0.0302(7) Uani 0.682(3) 1 d D U P
B 1
C1_11 C 1.1708(3) 0.38932(19) -0.05073(17) 0.0373(8) Uani 0.682(3) 1 d D U P B
1
C2_11 C 1.2426(3) 0.3874(3) -0.0812(2) 0.0556(11) Uani 0.682(3) 1 d D U P B 1
F1_11 F 1.2532(3) 0.4319(2) -0.07096(18) 0.0731(13) Uani 0.682(3) 1 d D U P B 1
F2_11 F 1.2534(4) 0.3820(4) -0.12806(18) 0.0785(16) Uani 0.682(3) 1 d D U P B 1
F3_11 F 1.2877(2) 0.3473(2) -0.07135(14) 0.0747(13) Uani 0.682(3) 1 d D U P B 1
C3_11 C 1.1511(4) 0.3483(2) -0.0722(2) 0.0494(11) Uani 0.682(3) 1 d D U P B 1
F4_11 F 1.0998(3) 0.33849(19) -0.04108(15) 0.0651(11) Uani 0.682(3) 1 d D U P B
1
F5_11 F 1.2029(3) 0.30192(16) -0.08591(16) 0.0743(13) Uani 0.682(3) 1 d D U P B
1
F6_11 F 1.1334(4) 0.3641(4) -0.1106(2) 0.0643(17) Uani 0.682(3) 1 d D U P B 1
C4_11 C 1.1204(3) 0.4456(2) -0.0503(2) 0.0527(11) Uani 0.682(3) 1 d D U P B 1
F7_11 F 1.0575(2) 0.4450(2) -0.03596(17) 0.0762(13) Uani 0.682(3) 1 d D U P B 1
F8_11 F 1.1328(3) 0.4619(3) -0.0946(2) 0.0663(14) Uani 0.682(3) 1 d D U P B 1
F9_11 F 1.1223(3) 0.48012(16) -0.02201(17) 0.0708(13) Uani 0.682(3) 1 d D U P B
1
O1_12 O 1.2580(5) 0.3341(5) 0.0539(3) 0.044(2) Uani 0.526(4) 1 d D U P B 1
C1_12 C 1.2972(4) 0.3602(3) 0.0610(3) 0.0329(15) Uani 0.526(4) 1 d D U P B 1
C2_12 C 1.3708(4) 0.3381(3) 0.0263(3) 0.0371(18) Uani 0.526(4) 1 d D U P B 1
F1_12 F 1.4032(2) 0.28971(18) 0.0350(2) 0.0511(12) Uani 0.526(4) 1 d D U P B 1
F2_12 F 1.4059(4) 0.3691(3) 0.0305(3) 0.0481(15) Uani 0.526(4) 1 d D U P B 1
F3_12 F 1.3748(2) 0.3365(2) -0.01880(15) 0.0501(12) Uani 0.526(4) 1 d D U P B 1
C3_12 C 1.2685(4) 0.4204(3) 0.0600(3) 0.0393(15) Uani 0.526(4) 1 d D U P B 1
F4_12 F 1.2015(2) 0.43802(17) 0.0766(2) 0.0531(13) Uani 0.526(4) 1 d D U P B 1
F5_12 F 1.2857(3) 0.43332(17) 0.01483(18) 0.0471(11) Uani 0.526(4) 1 d D U P B
1
F6_12 F 1.2901(5) 0.4476(5) 0.0843(4) 0.0440(18) Uani 0.526(4) 1 d D U P B 1
C4_12 C 1.2936(4) 0.3480(3) 0.1127(3) 0.0464(17) Uani 0.526(4) 1 d D U P B 1
F7_12 F 1.2337(3) 0.3755(2) 0.14334(19) 0.0729(17) Uani 0.526(4) 1 d D U P B 1
F8_12 F 1.3420(8) 0.3586(7) 0.1239(7) 0.066(3) Uani 0.526(4) 1 d D U P B 1
F9_12 F 1.3019(4) 0.2967(2) 0.1173(2) 0.0646(16) Uani 0.526(4) 1 d D U P B 1
O1_13 O 0.9824(4) 0.0372(3) 0.2289(3) 0.0338(13) Uani 0.669(3) 1 d D U P C 1
C1_13 C 0.9590(3) 0.0074(2) 0.26225(18) 0.0354(10) Uani 0.669(3) 1 d D U P C 1
C2_13 C 0.9096(3) 0.0442(3) 0.3080(2) 0.0544(14) Uani 0.669(3) 1 d D U P C 1
F1_13 F 0.8511(2) 0.0695(2) 0.30188(16) 0.0709(13) Uani 0.669(3) 1 d D U P C 1
F2_13 F 0.8970(3) 0.0164(3) 0.34622(15) 0.0754(14) Uani 0.669(3) 1 d D U P C 1
F3_13 F 0.9341(3) 0.07954(19) 0.31774(16) 0.0699(13) Uani 0.669(3) 1 d D U P C
1
C3_13 C 1.0180(3) -0.0330(2) 0.2753(2) 0.0448(12) Uani 0.669(3) 1 d D U P C 1
F4_13 F 1.06993(17) -0.05500(14) 0.23519(14) 0.0547(9) Uani 0.669(3) 1 d D U P
C 1
F5_13 F 1.0395(3) -0.0099(3) 0.3026(2) 0.0624(14) Uani 0.669(3) 1 d D U P C 1
F6_13 F 1.0007(2) -0.07231(18) 0.29763(17) 0.0590(11) Uani 0.669(3) 1 d D U P C
1
C4_13 C 0.9229(3) -0.0230(2) 0.2434(2) 0.0469(13) Uani 0.669(3) 1 d D U P C 1
F7_13 F 0.9666(2) -0.06614(15) 0.21436(15) 0.0577(10) Uani 0.669(3) 1 d D U P C
1
F8_13 F 0.8808(2) -0.0400(2) 0.27936(18) 0.0694(14) Uani 0.669(3) 1 d D U P C 1
F9_13 F 0.8864(2) 0.00668(17) 0.21903(15) 0.0563(10) Uani 0.669(3) 1 d D U P C
1
O1_14 O 1.0470(3) -0.0091(3) 0.1335(2) 0.0264(11) Uani 0.477(3) 1 d D U P C 1
C1_14 C 1.0872(4) -0.0442(3) 0.0940(3) 0.0433(11) Uani 0.477(3) 1 d D U P C 1
C2_14 C 1.1231(4) -0.0160(3) 0.0538(3) 0.0511(14) Uani 0.477(3) 1 d D U P C 1
F1_14 F 1.1794(3) -0.0146(3) 0.0635(3) 0.0816(18) Uani 0.477(3) 1 d D U P C 1
F2_14 F 1.1525(4) -0.0421(2) 0.01161(18) 0.0734(18) Uani 0.477(3) 1 d D U P C 1
F3_14 F 1.0910(4) 0.0330(2) 0.0519(2) 0.086(2) Uani 0.477(3) 1 d D U P C 1
C3_14 C 1.0401(4) -0.0629(4) 0.0754(3) 0.0606(14) Uani 0.477(3) 1 d D U P C 1
F4_14 F 0.9900(4) -0.0699(4) 0.1090(3) 0.0780(18) Uani 0.477(3) 1 d D U P C 1
F5_14 F 1.0072(5) -0.0225(3) 0.0540(3) 0.099(2) Uani 0.477(3) 1 d D U P C 1
F6_14 F 1.0721(7) -0.1047(5) 0.0434(4) 0.072(3) Uani 0.477(3) 1 d D U P C 1
C4_14 C 1.1388(5) -0.0916(4) 0.1054(3) 0.0593(16) Uani 0.477(3) 1 d D U P C 1
F7_14 F 1.1039(4) -0.1236(3) 0.1293(3) 0.098(2) Uani 0.477(3) 1 d D U P C 1
F8_14 F 1.1866(7) -0.1225(4) 0.0672(5) 0.073(2) Uani 0.477(3) 1 d D U P C 1
F9_14 F 1.1633(4) -0.0822(3) 0.1345(3) 0.087(2) Uani 0.477(3) 1 d D U P C 1
O1_15 O 1.0065(2) 0.10233(13) 0.15643(14) 0.0302(7) Uani 0.648(3) 1 d D U P C 1
C1_15 C 0.9540(3) 0.1426(2) 0.1526(2) 0.0337(12) Uani 0.648(3) 1 d D U P C 1
C2_15 C 0.8927(3) 0.1567(2) 0.2003(2) 0.0434(12) Uani 0.648(3) 1 d D U P C 1
F1_15 F 0.86149(18) 0.12160(16) 0.20489(15) 0.0565(10) Uani 0.648(3) 1 d D U P
C 1
F2_15 F 0.8481(5) 0.2043(2) 0.2026(3) 0.068(2) Uani 0.648(3) 1 d D U P C 1
F3_15 F 0.9127(2) 0.15623(15) 0.23782(13) 0.0550(10) Uani 0.648(3) 1 d D U P C
1
C3_15 C 0.9771(3) 0.1916(2) 0.1412(2) 0.0443(12) Uani 0.648(3) 1 d D U P C 1
F4_15 F 1.03701(19) 0.17835(15) 0.10804(16) 0.0574(10) Uani 0.648(3) 1 d D U P
C 1
F5_15 F 0.9808(2) 0.21283(16) 0.17992(17) 0.0619(11) Uani 0.648(3) 1 d D U P C
1
F6_15 F 0.9348(2) 0.22928(16) 0.12551(19) 0.0636(12) Uani 0.648(3) 1 d D U P C
1
C4_15 C 0.9325(3) 0.1282(2) 0.1114(2) 0.0479(12) Uani 0.648(3) 1 d D U P C 1
F7_15 F 0.9758(3) 0.1302(3) 0.0687(2) 0.0620(14) Uani 0.648(3) 1 d D U P C 1
F8_15 F 0.8724(2) 0.1612(2) 0.11280(19) 0.0716(13) Uani 0.648(3) 1 d D U P C 1
F9_15 F 0.9302(2) 0.07968(17) 0.11271(17) 0.0619(11) Uani 0.648(3) 1 d D U P C
1
O1_16 O 0.6056(7) 0.0960(4) 0.4482(6) 0.030(3) Uani 0.469(4) 1 d D U P D 1
C1_16 C 0.6502(4) 0.0479(3) 0.4283(3) 0.0337(14) Uani 0.469(4) 1 d D U P D 1
C2_16 C 0.7096(4) 0.0300(3) 0.4484(3) 0.0389(16) Uani 0.469(4) 1 d D U P D 1
F1_16 F 0.7526(4) 0.0558(4) 0.4275(3) 0.0490(18) Uani 0.469(4) 1 d D U P D 1
F2_16 F 0.7406(3) -0.02256(19) 0.4412(3) 0.0511(15) Uani 0.469(4) 1 d D U P D 1
F3_16 F 0.6874(3) 0.0429(3) 0.4949(2) 0.0425(14) Uani 0.469(4) 1 d D U P D 1
C3_16 C 0.6123(4) 0.0081(3) 0.4371(3) 0.0476(17) Uani 0.469(4) 1 d D U P D 1
F4_16 F 0.5530(3) 0.0276(2) 0.4315(3) 0.0507(14) Uani 0.469(4) 1 d D U P D 1
F5_16 F 0.6020(4) -0.0055(3) 0.4831(3) 0.067(2) Uani 0.469(4) 1 d D U P D 1
F6_16 F 0.6461(5) -0.0368(3) 0.4081(4) 0.058(2) Uani 0.469(4) 1 d D U P D 1
C4_16 C 0.6822(4) 0.0484(3) 0.3732(3) 0.0474(17) Uani 0.469(4) 1 d D U P D 1
F7_16 F 0.6354(3) 0.0503(3) 0.3526(2) 0.0589(16) Uani 0.469(4) 1 d D U P D 1
F8_16 F 0.7364(3) 0.0067(2) 0.3527(2) 0.0579(16) Uani 0.469(4) 1 d D U P D 1
F9_16 F 0.6987(3) 0.0910(2) 0.36225(18) 0.0510(13) Uani 0.469(4) 1 d D U P D 1
O1_17 O 0.6546(5) 0.1673(4) 0.4808(4) 0.0407(11) Uani 0.618(2) 1 d D U P D 1
C1_17 C 0.6888(3) 0.1935(3) 0.4925(2) 0.0480(10) Uani 0.618(2) 1 d D U P D 1
C2_17 C 0.7082(3) 0.1761(3) 0.5371(2) 0.0563(11) Uani 0.618(2) 1 d D U P D 1
F1_17 F 0.6545(3) 0.1964(3) 0.57645(18) 0.0798(15) Uani 0.618(2) 1 d D U P D 1
F2_17 F 0.7586(2) 0.1914(2) 0.5392(2) 0.0680(12) Uani 0.618(2) 1 d D U P D 1
F3_17 F 0.7308(3) 0.12414(19) 0.53623(16) 0.0548(11) Uani 0.618(2) 1 d D U P D
1
C3_17 C 0.7573(4) 0.1817(3) 0.4500(3) 0.0601(14) Uani 0.618(2) 1 d D U P D 1
F4_17 F 0.7463(3) 0.1825(2) 0.40684(18) 0.0785(13) Uani 0.618(2) 1 d D U P D 1
F5_17 F 0.8009(3) 0.1358(2) 0.4494(2) 0.0607(12) Uani 0.618(2) 1 d D U P D 1
F6_17 F 0.7855(3) 0.2184(2) 0.4496(3) 0.0851(15) Uani 0.618(2) 1 d D U P D 1
C4_17 C 0.6498(4) 0.2545(3) 0.4991(3) 0.0575(13) Uani 0.618(2) 1 d D U P D 1
F7_17 F 0.6497(3) 0.27290(19) 0.4571(2) 0.0788(13) Uani 0.618(2) 1 d D U P D 1
F8_17 F 0.6702(3) 0.2833(3) 0.5208(2) 0.0654(15) Uani 0.618(2) 1 d D U P D 1
F9_17 F 0.5835(2) 0.26338(19) 0.5266(2) 0.0603(11) Uani 0.618(2) 1 d D U P D 1
C1_18 C 0.6783(3) 0.7516(2) -0.21609(18) 0.0499(10) Uani 0.810(4) 1 d D U P E 1
C2_18 C 0.6773(3) 0.7934(2) -0.18954(19) 0.0531(10) Uani 0.810(4) 1 d D U P E 1
C3_18 C 0.7356(3) 0.7968(2) -0.18643(18) 0.0513(10) Uani 0.810(4) 1 d D U P E 1
H3_18 H 0.734770 0.825624 -0.167950 0.062 Uiso 0.810(4) 1 calc R U P E 1
C4_18 C 0.7959(3) 0.7574(2) -0.21063(18) 0.0490(10) Uani 0.810(4) 1 d D U P E 1
H4_18 H 0.837048 0.759381 -0.209421 0.059 Uiso 0.810(4) 1 calc R U P E 1
C5_18 C 0.7961(3) 0.7155(2) -0.23640(19) 0.0511(10) Uani 0.810(4) 1 d D U P E 1
H5_18 H 0.837600 0.688175 -0.252377 0.061 Uiso 0.810(4) 1 calc R U P E 1
C6_18 C 0.7374(3) 0.71228(19) -0.23952(19) 0.0488(10) Uani 0.810(4) 1 d D U P E
1
H6_18 H 0.738035 0.683255 -0.257621 0.059 Uiso 0.810(4) 1 calc R U P E 1
F1_18 F 0.6194(2) 0.75033(19) -0.2179(2) 0.0826(13) Uani 0.810(4) 1 d D U P E 1
F2_18 F 0.6176(2) 0.83061(18) -0.16594(18) 0.0953(15) Uani 0.810(4) 1 d D U P E
1
O1_20 O 1.11606(17) 0.03505(15) 0.17735(14) 0.0308(8) Uani 0.603(3) 1 d D U P C
1
C1_20 C 1.1561(3) 0.0577(3) 0.1878(3) 0.0390(14) Uani 0.603(3) 1 d D U P C 1
C2_20 C 1.1753(4) 0.0965(3) 0.1496(3) 0.0697(18) Uani 0.603(3) 1 d D U P C 1
F1_20 F 1.1228(3) 0.14430(19) 0.1654(3) 0.117(3) Uani 0.603(3) 1 d D U P C 1
F2_20 F 1.2346(3) 0.1002(3) 0.1478(2) 0.0828(17) Uani 0.603(3) 1 d D U P C 1
F3_20 F 1.1792(5) 0.0805(3) 0.1078(3) 0.071(2) Uani 0.603(3) 1 d D U P C 1
C3_20 C 1.2221(4) 0.0128(3) 0.1851(3) 0.0733(19) Uani 0.603(3) 1 d D U P C 1
F4_20 F 1.2105(3) -0.02912(19) 0.2047(2) 0.0762(15) Uani 0.603(3) 1 d D U P C 1
F5_20 F 1.2599(2) -0.0006(3) 0.1372(2) 0.0893(19) Uani 0.603(3) 1 d D U P C 1
F6_20 F 1.2572(3) 0.0283(2) 0.2081(2) 0.0804(17) Uani 0.603(3) 1 d D U P C 1
C4_20 C 1.1215(3) 0.0911(3) 0.2358(3) 0.0658(18) Uani 0.603(3) 1 d D U P C 1
F7_20 F 1.1216(5) 0.0569(4) 0.2713(3) 0.081(2) Uani 0.603(3) 1 d D U P C 1
F8_20 F 1.1531(2) 0.1217(2) 0.24498(19) 0.0620(13) Uani 0.603(3) 1 d D U P C 1
F9_20 F 1.0587(2) 0.1165(2) 0.2459(2) 0.0802(17) Uani 0.603(3) 1 d D U P C 1
O1_23 O 1.2199(4) 0.3611(3) -0.0200(3) 0.0419(15) Uani 0.318(3) 1 d D U P B 2
C1_23 C 1.2053(5) 0.3799(4) -0.0593(3) 0.0454(14) Uani 0.318(3) 1 d D U P B 2
C2_23 C 1.1783(6) 0.4410(4) -0.0533(4) 0.0604(18) Uani 0.318(3) 1 d D U P B 2
F1_23 F 1.2277(6) 0.4596(4) -0.0598(5) 0.074(3) Uani 0.318(3) 1 d D U P B 2
F2_23 F 1.1516(8) 0.4600(6) -0.0866(5) 0.080(3) Uani 0.318(3) 1 d D U P B 2
F3_23 F 1.1375(6) 0.4608(4) -0.0098(3) 0.070(2) Uani 0.318(3) 1 d D U P B 2
C3_23 C 1.1509(6) 0.3607(5) -0.0667(5) 0.0552(19) Uani 0.318(3) 1 d D U P B 2
F4_23 F 1.1608(7) 0.3100(4) -0.0592(4) 0.073(2) Uani 0.318(3) 1 d D U P B 2
F5_23 F 1.0900(5) 0.3887(4) -0.0367(3) 0.074(2) Uani 0.318(3) 1 d D U P B 2
F6_23 F 1.1523(10) 0.3620(10) -0.1120(5) 0.070(3) Uani 0.318(3) 1 d D U P B 2
C4_23 C 1.2720(5) 0.3588(5) -0.1024(4) 0.0562(19) Uani 0.318(3) 1 d D U P B 2
F7_23 F 1.2895(6) 0.3073(4) -0.1128(4) 0.083(3) Uani 0.318(3) 1 d D U P B 2
F8_23 F 1.2675(9) 0.3818(8) -0.1413(4) 0.083(3) Uani 0.318(3) 1 d D U P B 2
F9_23 F 1.3229(4) 0.3665(4) -0.0943(3) 0.070(2) Uani 0.318(3) 1 d D U P B 2
O1_24 O 0.9761(4) 0.0973(3) 0.1632(3) 0.0346(15) Uani 0.352(3) 1 d D U P C 2
C1_24 C 0.9616(5) 0.1435(4) 0.1427(4) 0.038(2) Uani 0.352(3) 1 d D U P C 2
C2_24 C 0.8845(4) 0.1644(3) 0.1526(4) 0.048(2) Uani 0.352(3) 1 d D U P C 2
F1_24 F 0.8506(7) 0.1858(5) 0.1976(4) 0.061(3) Uani 0.352(3) 1 d D U P C 2
F2_24 F 0.8667(3) 0.2009(3) 0.1241(3) 0.0558(18) Uani 0.352(3) 1 d D U P C 2
F3_24 F 0.8649(4) 0.1249(3) 0.1450(3) 0.066(2) Uani 0.352(3) 1 d D U P C 2
C3_24 C 1.0005(5) 0.1338(4) 0.0877(3) 0.049(2) Uani 0.352(3) 1 d D U P C 2
F4_24 F 1.0649(3) 0.1040(3) 0.0783(3) 0.061(2) Uani 0.352(3) 1 d D U P C 2
F5_24 F 0.9727(7) 0.1078(5) 0.0674(5) 0.076(3) Uani 0.352(3) 1 d D U P C 2
F6_24 F 0.9999(4) 0.1787(3) 0.0673(3) 0.068(2) Uani 0.352(3) 1 d D U P C 2
C4_24 C 0.9808(5) 0.1858(4) 0.1638(4) 0.044(2) Uani 0.352(3) 1 d D U P C 2
F7_24 F 1.0457(3) 0.1781(3) 0.1464(3) 0.0529(17) Uani 0.352(3) 1 d D U P C 2
F8_24 F 0.9486(4) 0.2350(2) 0.1550(4) 0.061(2) Uani 0.352(3) 1 d D U P C 2
F9_24 F 0.9653(4) 0.1856(3) 0.2107(3) 0.0598(18) Uani 0.352(3) 1 d D U P C 2
O1_25 O 1.0905(3) 0.0733(3) 0.1889(3) 0.0438(15) Uani 0.397(3) 1 d D U P C 2
C1_25 C 1.1511(5) 0.0650(4) 0.1940(4) 0.043(2) Uani 0.397(3) 1 d D U P C 2
C2_25 C 1.1510(5) 0.1196(4) 0.2105(4) 0.065(2) Uani 0.397(3) 1 d D U P C 2
F1_25 F 1.1599(5) 0.1496(3) 0.1748(3) 0.078(2) Uani 0.397(3) 1 d D U P C 2
F2_25 F 1.2008(6) 0.1141(4) 0.2280(4) 0.089(3) Uani 0.397(3) 1 d D U P C 2
F3_25 F 1.0945(5) 0.1467(3) 0.2442(3) 0.086(2) Uani 0.397(3) 1 d D U P C 2
C3_25 C 1.1667(5) 0.0237(4) 0.2288(4) 0.065(2) Uani 0.397(3) 1 d D U P C 2
F4_25 F 1.1450(5) -0.0153(3) 0.2230(4) 0.090(3) Uani 0.397(3) 1 d D U P C 2
F5_25 F 1.1348(8) 0.0371(6) 0.2735(4) 0.103(4) Uani 0.397(3) 1 d D U P C 2
F6_25 F 1.2252(5) 0.0086(4) 0.2309(4) 0.092(3) Uani 0.397(3) 1 d D U P C 2
C4_25 C 1.2086(4) 0.0478(4) 0.1448(4) 0.064(2) Uani 0.397(3) 1 d D U P C 2
F7_25 F 1.2227(5) -0.0059(3) 0.1359(4) 0.107(3) Uani 0.397(3) 1 d D U P C 2
F8_25 F 1.2640(4) 0.0527(5) 0.1448(4) 0.103(3) Uani 0.397(3) 1 d D U P C 2
F9_25 F 1.1920(7) 0.0705(6) 0.1098(3) 0.081(4) Uani 0.397(3) 1 d D U P C 2
O1_26 O 0.1972(6) 0.4552(5) 0.4058(3) 0.055(3) Uani 0.473(5) 1 d D U P B 2
C1_26 C 0.1736(5) 0.4553(4) 0.4537(4) 0.043(2) Uani 0.473(5) 1 d D U P B 2
C2_26 C 0.0965(4) 0.4731(4) 0.4778(3) 0.065(2) Uani 0.473(5) 1 d D U P B 2
F1_26 F 0.0738(6) 0.4368(5) 0.4652(7) 0.077(3) Uani 0.473(5) 1 d D U P B 2
F2_26 F 0.0774(4) 0.4771(4) 0.5255(2) 0.081(2) Uani 0.473(5) 1 d D U P B 2
F3_26 F 0.0613(5) 0.5189(5) 0.4662(4) 0.068(3) Uani 0.473(5) 1 d D U P B 2
C3_26 C 0.2008(4) 0.4895(3) 0.4784(2) 0.0446(16) Uani 0.473(5) 1 d D U P B 2
F4_26 F 0.2619(5) 0.4851(6) 0.4508(5) 0.046(2) Uani 0.473(5) 1 d D U P B 2
F5_26 F 0.1633(5) 0.5402(3) 0.4837(3) 0.066(2) Uani 0.473(5) 1 d D U P B 2
F6_26 F 0.2026(11) 0.4732(7) 0.5210(4) 0.051(2) Uani 0.473(5) 1 d D U P B 2
C4_26 C 0.2070(5) 0.3959(3) 0.4598(3) 0.063(2) Uani 0.473(5) 1 d D U P B 2
F7_26 F 0.2723(5) 0.3843(5) 0.4527(6) 0.085(3) Uani 0.473(5) 1 d D U P B 2
F8_26 F 0.1806(5) 0.3840(3) 0.5030(3) 0.083(2) Uani 0.473(5) 1 d D U P B 2
F9_26 F 0.2016(6) 0.3671(4) 0.4255(4) 0.096(3) Uani 0.473(5) 1 d D U P B 2
O1_29 O 1.2681(5) 0.3337(5) 0.0400(3) 0.0257(15) Uani 0.474(4) 1 d D U P B 2
C1_29 C 1.3005(5) 0.3528(4) 0.0640(3) 0.0385(19) Uani 0.474(4) 1 d D U P B 2
C2_29 C 1.3707(5) 0.3418(4) 0.0239(4) 0.050(3) Uani 0.474(4) 1 d D U P B 2
F1_29 F 1.3640(4) 0.3733(3) -0.0093(2) 0.0763(19) Uani 0.474(4) 1 d D U P B 2
F2_29 F 1.4168(5) 0.3487(4) 0.0399(4) 0.069(2) Uani 0.474(4) 1 d D U P B 2
F3_29 F 1.3945(3) 0.2925(3) 0.0037(2) 0.0637(17) Uani 0.474(4) 1 d D U P B 2
C3_29 C 1.3129(4) 0.3265(4) 0.1084(3) 0.049(2) Uani 0.474(4) 1 d D U P B 2
F4_29 F 1.2558(3) 0.3233(3) 0.1378(3) 0.079(2) Uani 0.474(4) 1 d D U P B 2
F5_29 F 1.3582(3) 0.2776(2) 0.0970(2) 0.0614(15) Uani 0.474(4) 1 d D U P B 2
F6_29 F 1.3360(9) 0.3542(7) 0.1317(7) 0.063(3) Uani 0.474(4) 1 d D U P B 2
C4_29 C 1.2659(5) 0.4132(4) 0.0785(4) 0.052(2) Uani 0.474(4) 1 d D U P B 2
F7_29 F 1.2157(3) 0.4244(2) 0.1186(3) 0.0723(19) Uani 0.474(4) 1 d D U P B 2
F8_29 F 1.3078(6) 0.4375(6) 0.0815(6) 0.067(4) Uani 0.474(4) 1 d D U P B 2
F9_29 F 1.2405(5) 0.4346(2) 0.0442(3) 0.078(2) Uani 0.474(4) 1 d D U P B 2
O1_30 O 1.0807(5) -0.0027(3) 0.1331(3) 0.0407(15) Uani 0.327(3) 1 d D U P C 2
C1_30 C 1.0875(5) -0.0460(4) 0.1067(4) 0.0481(13) Uani 0.327(3) 1 d D U P C 2
C2_30 C 1.1424(6) -0.0939(4) 0.1145(4) 0.0560(17) Uani 0.327(3) 1 d D U P C 2
F1_30 F 1.2029(4) -0.0942(4) 0.0971(4) 0.075(2) Uani 0.327(3) 1 d D U P C 2
F2_30 F 1.1380(6) -0.1405(3) 0.1021(4) 0.080(2) Uani 0.327(3) 1 d D U P C 2
F3_30 F 1.1303(4) -0.0990(3) 0.1589(3) 0.0524(15) Uani 0.327(3) 1 d D U P C 2
C3_30 C 1.0194(5) -0.0560(4) 0.1222(4) 0.0595(16) Uani 0.327(3) 1 d D U P C 2
F4_30 F 0.9690(4) -0.0105(4) 0.1288(4) 0.083(2) Uani 0.327(3) 1 d D U P C 2
F5_30 F 1.0067(5) -0.0784(4) 0.1623(3) 0.077(2) Uani 0.327(3) 1 d D U P C 2
F6_30 F 1.0197(7) -0.0908(5) 0.0919(5) 0.092(3) Uani 0.327(3) 1 d D U P C 2
C4_30 C 1.1094(6) -0.0363(5) 0.0533(4) 0.0683(18) Uani 0.327(3) 1 d D U P C 2
F7_30 F 1.0609(6) 0.0000(5) 0.0418(3) 0.077(3) Uani 0.327(3) 1 d D U P C 2
F8_30 F 1.1317(7) -0.0829(4) 0.0270(4) 0.096(3) Uani 0.327(3) 1 d D U P C 2
F9_30 F 1.1602(6) -0.0193(5) 0.0419(4) 0.083(2) Uani 0.327(3) 1 d D U P C 2
O1_31 O 0.9925(9) 0.0227(6) 0.2271(5) 0.042(3) Uani 0.331(3) 1 d D U P C 2
C1_31 C 0.9425(5) 0.0303(4) 0.2695(3) 0.042(2) Uani 0.331(3) 1 d D U P C 2
C2_31 C 0.9684(6) -0.0127(4) 0.3006(4) 0.065(3) Uani 0.331(3) 1 d D U P C 2
F1_31 F 1.0117(7) 0.0003(8) 0.3162(6) 0.099(5) Uani 0.331(3) 1 d D U P C 2
F2_31 F 0.9195(6) -0.0184(5) 0.3380(3) 0.085(3) Uani 0.331(3) 1 d D U P C 2
F3_31 F 1.0022(7) -0.0593(4) 0.2766(4) 0.095(4) Uani 0.331(3) 1 d D U P C 2
C3_31 C 0.8794(5) 0.0252(5) 0.2625(4) 0.062(2) Uani 0.331(3) 1 d D U P C 2
F4_31 F 0.8656(5) 0.0520(7) 0.2284(4) 0.109(4) Uani 0.331(3) 1 d D U P C 2
F5_31 F 0.8896(7) -0.0262(5) 0.2533(5) 0.099(4) Uani 0.331(3) 1 d D U P C 2
F6_31 F 0.8243(4) 0.0400(5) 0.3008(3) 0.088(3) Uani 0.331(3) 1 d D U P C 2
C4_31 C 0.9238(6) 0.0851(4) 0.2962(4) 0.066(3) Uani 0.331(3) 1 d D U P C 2
F7_31 F 0.8861(6) 0.1226(4) 0.2776(4) 0.099(4) Uani 0.331(3) 1 d D U P C 2
F8_31 F 0.8885(6) 0.0886(4) 0.3423(3) 0.084(3) Uani 0.331(3) 1 d D U P C 2
F9_31 F 0.9774(5) 0.0987(4) 0.2898(4) 0.094(3) Uani 0.331(3) 1 d D U P C 2
O1_33 O 0.6105(11) 0.0947(6) 0.4547(8) 0.037(4) Uani 0.332(4) 1 d D U P D 2
C1_33 C 0.6374(5) 0.0461(5) 0.4310(4) 0.046(2) Uani 0.332(4) 1 d D U P D 2
C2_33 C 0.7146(5) 0.0259(4) 0.4190(4) 0.067(3) Uani 0.332(4) 1 d D U P D 2
F1_33 F 0.7245(7) 0.0046(6) 0.4602(5) 0.103(4) Uani 0.332(4) 1 d D U P D 2
F2_33 F 0.7484(5) -0.0123(3) 0.3854(4) 0.083(3) Uani 0.332(4) 1 d D U P D 2
F3_33 F 0.7385(5) 0.0657(4) 0.4068(5) 0.080(3) Uani 0.332(4) 1 d D U P D 2
C3_33 C 0.6242(6) 0.0497(5) 0.3827(4) 0.069(3) Uani 0.332(4) 1 d D U P D 2
F4_33 F 0.5623(5) 0.0816(4) 0.3882(4) 0.079(3) Uani 0.332(4) 1 d D U P D 2
F5_33 F 0.6724(7) 0.0656(5) 0.3512(4) 0.106(4) Uani 0.332(4) 1 d D U P D 2
F6_33 F 0.6296(7) 0.0030(4) 0.3646(4) 0.097(3) Uani 0.332(4) 1 d D U P D 2
C4_33 C 0.6066(6) 0.0070(5) 0.4611(5) 0.062(3) Uani 0.332(4) 1 d D U P D 2
F7_33 F 0.5480(6) 0.0145(5) 0.4543(6) 0.081(3) Uani 0.332(4) 1 d D U P D 2
F8_33 F 0.6464(5) -0.0427(3) 0.4430(4) 0.079(3) Uani 0.332(4) 1 d D U P D 2
F9_33 F 0.5959(7) 0.0174(5) 0.5079(4) 0.075(3) Uani 0.332(4) 1 d D U P D 2
O1_34 O 0.3690(6) 0.7598(4) 0.1726(3) 0.0441(16) Uani 0.325(4) 1 d D U P A 2
C1_34 C 0.3754(6) 0.7298(5) 0.1361(4) 0.0457(13) Uani 0.325(4) 1 d D U P A 2
C2_34 C 0.3645(7) 0.6785(5) 0.1573(4) 0.0522(15) Uani 0.325(4) 1 d D U P A 2
F1_34 F 0.3216(7) 0.6664(5) 0.1393(5) 0.071(3) Uani 0.325(4) 1 d D U P A 2
F2_34 F 0.4221(5) 0.6405(4) 0.1366(4) 0.0555(19) Uani 0.325(4) 1 d D U P A 2
F3_34 F 0.3478(6) 0.6804(5) 0.2039(3) 0.0532(19) Uani 0.325(4) 1 d D U P A 2
C3_34 C 0.4431(6) 0.7238(5) 0.0952(4) 0.0524(17) Uani 0.325(4) 1 d D U P A 2
F4_34 F 0.4432(7) 0.7663(6) 0.0713(6) 0.070(3) Uani 0.325(4) 1 d D U P A 2
F5_34 F 0.4926(5) 0.7181(5) 0.1125(4) 0.078(2) Uani 0.325(4) 1 d D U P A 2
F6_34 F 0.4636(6) 0.6855(4) 0.0620(3) 0.079(2) Uani 0.325(4) 1 d D U P A 2
C4_34 C 0.3190(6) 0.7487(4) 0.1147(4) 0.0612(16) Uani 0.325(4) 1 d D U P A 2
F7_34 F 0.3083(6) 0.7998(4) 0.1081(4) 0.082(2) Uani 0.325(4) 1 d D U P A 2
F8_34 F 0.3345(5) 0.7226(4) 0.0727(3) 0.068(2) Uani 0.325(4) 1 d D U P A 2
F9_34 F 0.2579(6) 0.7496(5) 0.1403(6) 0.101(3) Uani 0.325(4) 1 d D U P A 2
O1_35 O 0.4352(16) 0.8195(8) 0.1991(9) 0.043(4) Uani 0.187(3) 1 d D U P A 2
C1_35 C 0.4372(7) 0.8690(6) 0.1914(5) 0.049(3) Uani 0.187(3) 1 d D U P A 2
C2_35 C 0.4090(8) 0.8891(7) 0.1506(6) 0.054(3) Uani 0.187(3) 1 d D U P A 2
F1_35 F 0.4522(12) 0.8656(13) 0.1082(7) 0.077(6) Uani 0.187(3) 1 d D U P A 2
F2_35 F 0.3943(17) 0.9409(8) 0.1484(13) 0.068(6) Uani 0.187(3) 1 d D U P A 2
F3_35 F 0.3541(9) 0.8773(8) 0.1563(7) 0.062(4) Uani 0.187(3) 1 d D U P A 2
C3_35 C 0.3956(8) 0.9068(6) 0.2376(5) 0.065(3) Uani 0.187(3) 1 d D U P A 2
F4_35 F 0.4046(11) 0.8842(7) 0.2759(6) 0.079(5) Uani 0.187(3) 1 d D U P A 2
F5_35 F 0.3304(7) 0.9220(5) 0.2443(7) 0.079(4) Uani 0.187(3) 1 d D U P A 2
F6_35 F 0.4116(11) 0.9505(6) 0.2368(8) 0.102(5) Uani 0.187(3) 1 d D U P A 2
C4_35 C 0.5115(7) 0.8662(6) 0.1770(6) 0.059(3) Uani 0.187(3) 1 d D U P A 2
F7_35 F 0.5317(11) 0.8605(8) 0.2153(7) 0.072(4) Uani 0.187(3) 1 d D U P A 2
F8_35 F 0.5203(9) 0.9099(7) 0.1582(7) 0.069(4) Uani 0.187(3) 1 d D U P A 2
F9_35 F 0.5519(7) 0.8257(6) 0.1446(6) 0.077(4) Uani 0.187(3) 1 d D U P A 2
O1_27 O 0.6190(5) 0.1779(4) 0.3976(3) 0.0620(18) Uani 0.382(2) 1 d D U P D 2
C1_27 C 0.6225(4) 0.2105(3) 0.3637(3) 0.0529(11) Uani 0.382(2) 1 d D U P D 2
C2_27 C 0.6929(5) 0.1896(4) 0.3257(4) 0.0575(15) Uani 0.382(2) 1 d D U P D 2
F1_27 F 0.7079(5) 0.1447(4) 0.3002(3) 0.080(2) Uani 0.382(2) 1 d D U P D 2
F2_27 F 0.7069(4) 0.2232(4) 0.2947(4) 0.105(3) Uani 0.382(2) 1 d D U P D 2
F3_27 F 0.7425(5) 0.1824(4) 0.3424(4) 0.088(2) Uani 0.382(2) 1 d D U P D 2
C3_27 C 0.6071(6) 0.2661(4) 0.3884(4) 0.0664(15) Uani 0.382(2) 1 d D U P D 2
F4_27 F 0.5541(5) 0.2801(3) 0.4276(4) 0.091(2) Uani 0.382(2) 1 d D U P D 2
F5_27 F 0.6575(5) 0.2644(4) 0.4039(4) 0.089(2) Uani 0.382(2) 1 d D U P D 2
F6_27 F 0.5974(6) 0.3059(3) 0.3639(4) 0.079(2) Uani 0.382(2) 1 d D U P D 2
C4_27 C 0.5708(5) 0.2166(4) 0.3380(4) 0.0618(13) Uani 0.382(2) 1 d D U P D 2
F7_27 F 0.5077(4) 0.2448(4) 0.3657(3) 0.090(2) Uani 0.382(2) 1 d D U P D 2
F8_27 F 0.5822(6) 0.2450(4) 0.3012(3) 0.081(2) Uani 0.382(2) 1 d D U P D 2
F9_27 F 0.5707(8) 0.1715(4) 0.3231(5) 0.079(2) Uani 0.382(2) 1 d D U P D 2
O1_36 O 0.4358(5) 0.7237(5) 0.2382(3) 0.0357(19) Uani 0.394(5) 1 d D U P A 2
C1_36 C 0.4862(6) 0.6996(4) 0.2552(4) 0.0358(14) Uani 0.394(5) 1 d D U P A 2
C2_36 C 0.4937(5) 0.7352(4) 0.2918(4) 0.0493(17) Uani 0.394(5) 1 d D U P A 2
F1_36 F 0.5247(4) 0.7684(3) 0.2700(3) 0.0672(18) Uani 0.394(5) 1 d D U P A 2
F2_36 F 0.5260(5) 0.7080(5) 0.3192(4) 0.065(2) Uani 0.394(5) 1 d D U P A 2
F3_36 F 0.4327(4) 0.7653(3) 0.3201(3) 0.075(2) Uani 0.394(5) 1 d D U P A 2
C3_36 C 0.4738(6) 0.6505(5) 0.2788(4) 0.0536(19) Uani 0.394(5) 1 d D U P A 2
F4_36 F 0.4532(6) 0.6242(4) 0.2530(4) 0.078(2) Uani 0.394(5) 1 d D U P A 2
F5_36 F 0.4250(5) 0.6651(4) 0.3199(4) 0.077(3) Uani 0.394(5) 1 d D U P A 2
F6_36 F 0.5295(9) 0.6162(9) 0.2840(8) 0.064(4) Uani 0.394(5) 1 d D U P A 2
C4_36 C 0.5533(5) 0.6812(4) 0.2124(4) 0.0421(17) Uani 0.394(5) 1 d D U P A 2
F7_36 F 0.5571(4) 0.6426(3) 0.1840(2) 0.0661(19) Uani 0.394(5) 1 d D U P A 2
F8_36 F 0.6078(4) 0.6648(4) 0.2253(4) 0.061(2) Uani 0.394(5) 1 d D U P A 2
F9_36 F 0.5588(4) 0.7199(3) 0.1844(3) 0.0559(18) Uani 0.394(5) 1 d D U P A 2
O1_37 O 0.3168(6) 0.8141(5) 0.2628(4) 0.034(2) Uani 0.243(3) 1 d D U P A 2
C1_37 C 0.2534(7) 0.8211(5) 0.2917(5) 0.0432(16) Uani 0.243(3) 1 d D U P A 2
C2_37 C 0.2270(7) 0.8726(5) 0.3254(4) 0.064(2) Uani 0.243(3) 1 d D U P A 2
F1_37 F 0.2075(8) 0.9138(4) 0.3020(5) 0.087(3) Uani 0.243(3) 1 d D U P A 2
F2_37 F 0.1743(7) 0.8713(6) 0.3633(4) 0.095(4) Uani 0.243(3) 1 d D U P A 2
F3_37 F 0.2734(7) 0.8748(6) 0.3432(6) 0.084(3) Uani 0.243(3) 1 d D U P A 2
C3_37 C 0.2546(8) 0.7732(6) 0.3217(5) 0.066(2) Uani 0.243(3) 1 d D U P A 2
F4_37 F 0.2899(7) 0.7285(4) 0.2930(5) 0.072(3) Uani 0.243(3) 1 d D U P A 2
F5_37 F 0.2755(9) 0.7787(7) 0.3574(5) 0.087(3) Uani 0.243(3) 1 d D U P A 2
F6_37 F 0.1921(7) 0.7704(6) 0.3396(6) 0.091(3) Uani 0.243(3) 1 d D U P A 2
C4_37 C 0.2059(6) 0.8264(5) 0.2624(5) 0.059(2) Uani 0.243(3) 1 d D U P A 2
F7_37 F 0.2150(6) 0.7786(5) 0.2430(5) 0.079(3) Uani 0.243(3) 1 d D U P A 2
F8_37 F 0.1414(5) 0.8502(6) 0.2896(6) 0.083(3) Uani 0.243(3) 1 d D U P A 2
F9_37 F 0.2228(7) 0.8552(6) 0.2262(5) 0.078(3) Uani 0.243(3) 1 d D U P A 2
O1_41 O 0.5896(8) 0.1941(7) 0.4045(5) 0.0397(19) Uani 0.232(3) 1 d D U P F 3
C1_41 C 0.6139(6) 0.2001(4) 0.3574(4) 0.0535(13) Uani 0.232(3) 1 d D U P F 3
C2_41 C 0.6875(6) 0.1648(5) 0.3322(5) 0.0660(18) Uani 0.232(3) 1 d D U P F 3
F1_41 F 0.6925(7) 0.1141(4) 0.3288(5) 0.074(3) Uani 0.232(3) 1 d D U P F 3
F2_41 F 0.7127(6) 0.1768(6) 0.2882(4) 0.071(3) Uani 0.232(3) 1 d D U P F 3
F3_41 F 0.7242(5) 0.1680(5) 0.3585(4) 0.054(2) Uani 0.232(3) 1 d D U P F 3
C3_41 C 0.6021(7) 0.2587(5) 0.3491(5) 0.0573(16) Uani 0.232(3) 1 d D U P F 3
F4_41 F 0.5444(6) 0.2890(4) 0.3819(5) 0.072(2) Uani 0.232(3) 1 d D U P F 3
F5_41 F 0.6492(7) 0.2762(6) 0.3537(6) 0.068(2) Uani 0.232(3) 1 d D U P F 3
F6_41 F 0.6010(9) 0.2649(8) 0.3044(5) 0.067(3) Uani 0.232(3) 1 d D U P F 3
C4_41 C 0.5708(7) 0.1798(6) 0.3356(5) 0.0536(16) Uani 0.232(3) 1 d D U P F 3
F7_41 F 0.5096(6) 0.2112(5) 0.3531(5) 0.059(2) Uani 0.232(3) 1 d D U P F 3
F8_41 F 0.5931(6) 0.1736(5) 0.2888(3) 0.062(2) Uani 0.232(3) 1 d D U P F 3
F9_41 F 0.5681(7) 0.1340(4) 0.3511(4) 0.064(2) Uani 0.232(3) 1 d D U P F 3
O1_42 O 0.2100(12) 0.4620(9) 0.3129(9) 0.0625(16) Uani 0.161(3) 1 d D U P B 2
C1_42 C 0.1643(8) 0.4553(6) 0.2958(5) 0.0653(11) Uani 0.161(3) 1 d D U P B 2
C2_42 C 0.1890(9) 0.3939(6) 0.2861(6) 0.0723(16) Uani 0.161(3) 1 d D U P B 2
F1_42 F 0.2458(9) 0.3736(8) 0.2505(6) 0.086(3) Uani 0.161(3) 1 d D U P B 2
F2_42 F 0.1408(10) 0.3778(8) 0.2825(7) 0.079(2) Uani 0.161(3) 1 d D U P B 2
F3_42 F 0.2031(11) 0.3765(7) 0.3246(6) 0.069(2) Uani 0.161(3) 1 d D U P B 2
C3_42 C 0.0929(8) 0.4742(7) 0.3336(6) 0.0683(14) Uani 0.161(3) 1 d D U P B 2
F4_42 F 0.0722(12) 0.5212(7) 0.3578(7) 0.083(2) Uani 0.161(3) 1 d D U P B 2
F5_42 F 0.0897(13) 0.4396(9) 0.3672(8) 0.070(3) Uani 0.161(3) 1 d D U P B 2
F6_42 F 0.0482(10) 0.4749(9) 0.3123(7) 0.084(2) Uani 0.161(3) 1 d D U P B 2
C4_42 C 0.1715(9) 0.4780(7) 0.2471(6) 0.0708(15) Uani 0.161(3) 1 d D U P B 2
F7_42 F 0.1311(10) 0.5287(6) 0.2561(7) 0.083(2) Uani 0.161(3) 1 d D U P B 2
F8_42 F 0.1445(12) 0.4543(8) 0.2240(7) 0.077(2) Uani 0.161(3) 1 d D U P B 2
F9_42 F 0.2337(9) 0.4745(9) 0.2198(7) 0.072(2) Uani 0.161(3) 1 d D U P B 2
O1_43 O 0.3053(3) 0.4146(3) 0.3426(3) 0.0628(11) Uani 0.541(5) 1 d D U P B 2
C1_43 C 0.3698(5) 0.3900(4) 0.3147(3) 0.0680(14) Uani 0.541(5) 1 d D U P B 2
C2_43 C 0.4122(4) 0.4116(4) 0.3358(4) 0.0766(18) Uani 0.541(5) 1 d D U P B 2
F1_43 F 0.4181(3) 0.4565(3) 0.3180(4) 0.085(2) Uani 0.541(5) 1 d D U P B 2
F2_43 F 0.4742(5) 0.3770(4) 0.3260(4) 0.083(2) Uani 0.541(5) 1 d D U P B 2
F3_43 F 0.3836(4) 0.4245(4) 0.3826(3) 0.107(3) Uani 0.541(5) 1 d D U P B 2
C3_43 C 0.3793(5) 0.3304(4) 0.3248(3) 0.0740(18) Uani 0.541(5) 1 d D U P B 2
F4_43 F 0.3297(4) 0.3166(3) 0.3194(2) 0.0867(19) Uani 0.541(5) 1 d D U P B 2
F5_43 F 0.3556(4) 0.3380(3) 0.3735(2) 0.0769(19) Uani 0.541(5) 1 d D U P B 2
F6_43 F 0.4386(4) 0.2977(3) 0.2972(3) 0.086(3) Uani 0.541(5) 1 d D U P B 2
C4_43 C 0.3915(6) 0.3944(4) 0.2606(4) 0.0671(17) Uani 0.541(5) 1 d D U P B 2
F7_43 F 0.3721(4) 0.3623(3) 0.2380(3) 0.0765(18) Uani 0.541(5) 1 d D U P B 2
F8_43 F 0.4597(4) 0.3773(6) 0.2404(6) 0.071(2) Uani 0.541(5) 1 d D U P B 2
F9_43 F 0.3738(6) 0.4423(4) 0.2454(4) 0.105(3) Uani 0.541(5) 1 d D U P B 2
O1_44 O 1.1209(3) 0.3755(3) 0.0722(3) 0.078(2) Uani 0.541(5) 1 d D U P B 2
C1_44 C 1.0617(4) 0.3856(4) 0.1082(3) 0.057(2) Uani 0.541(5) 1 d D U P B 2
C2_44 C 1.0129(5) 0.4361(4) 0.0982(4) 0.056(2) Uani 0.541(5) 1 d D U P B 2
F1_44 F 0.9928(5) 0.4270(4) 0.0630(4) 0.074(2) Uani 0.541(5) 1 d D U P B 2
F2_44 F 0.9620(6) 0.4609(5) 0.1367(4) 0.100(4) Uani 0.541(5) 1 d D U P B 2
F3_44 F 1.0433(5) 0.4714(4) 0.0872(4) 0.080(3) Uani 0.541(5) 1 d D U P B 2
C3_44 C 1.0672(5) 0.3921(5) 0.1578(4) 0.062(3) Uani 0.541(5) 1 d D U P B 2
F4_44 F 1.1203(5) 0.3547(4) 0.1609(4) 0.120(3) Uani 0.541(5) 1 d D U P B 2
F5_44 F 1.0762(8) 0.4381(5) 0.1639(5) 0.089(4) Uani 0.541(5) 1 d D U P B 2
F6_44 F 1.0104(5) 0.3933(6) 0.1919(4) 0.090(3) Uani 0.541(5) 1 d D U P B 2
C4_44 C 1.0314(6) 0.3412(5) 0.1070(5) 0.067(3) Uani 0.541(5) 1 d D U P B 2
F7_44 F 1.0614(7) 0.2984(5) 0.1258(5) 0.106(4) Uani 0.541(5) 1 d D U P B 2
F8_44 F 0.9661(6) 0.3579(6) 0.1301(6) 0.128(5) Uani 0.541(5) 1 d D U P B 2
F9_44 F 1.0419(7) 0.3247(6) 0.0623(5) 0.106(5) Uani 0.541(5) 1 d D U P B 2
O1_46 O 0.2274(5) 0.5418(3) 0.3701(3) 0.0352(17) Uani 0.349(8) 1 d D U P B 2
C1_46 C 0.2492(5) 0.5839(4) 0.3612(4) 0.035(2) Uani 0.349(8) 1 d D U P B 2
C2_46 C 0.2953(7) 0.5802(6) 0.3089(4) 0.049(3) Uani 0.349(8) 1 d D U P B 2
F1_46 F 0.3572(5) 0.5460(4) 0.3023(4) 0.064(2) Uani 0.349(8) 1 d D U P B 2
F2_46 F 0.3016(8) 0.6260(6) 0.2939(7) 0.053(3) Uani 0.349(8) 1 d D U P B 2
F3_46 F 0.2719(6) 0.5617(6) 0.2791(4) 0.049(3) Uani 0.349(8) 1 d D U P B 2
C3_46 C 0.1863(5) 0.6351(5) 0.3722(4) 0.047(2) Uani 0.349(8) 1 d D U P B 2
F4_46 F 0.1366(4) 0.6332(4) 0.4110(3) 0.0476(18) Uani 0.349(8) 1 d D U P B 2
F5_46 F 0.1628(4) 0.6434(4) 0.3362(3) 0.057(2) Uani 0.349(8) 1 d D U P B 2
F6_46 F 0.2018(6) 0.6774(4) 0.3808(4) 0.061(2) Uani 0.349(8) 1 d D U P B 2
C4_46 C 0.2890(6) 0.5854(5) 0.3951(5) 0.046(3) Uani 0.349(8) 1 d D U P B 2
F7_46 F 0.2462(7) 0.6025(8) 0.4392(5) 0.045(3) Uani 0.349(8) 1 d D U P B 2
F8_46 F 0.3230(6) 0.6191(5) 0.3833(4) 0.059(3) Uani 0.349(8) 1 d D U P B 2
F9_46 F 0.3319(4) 0.5372(4) 0.3958(3) 0.054(2) Uani 0.349(8) 1 d D U P B 2
O1_61 O 0.3972(6) 0.8435(5) 0.2105(5) 0.042(2) Uani 0.217(4) 1 d D U P A 3
C1_61 C 0.4389(6) 0.8720(5) 0.1951(5) 0.047(2) Uani 0.217(4) 1 d D U P A 3
C2_61 C 0.4765(7) 0.8718(5) 0.2309(5) 0.052(3) Uani 0.217(4) 1 d D U P A 3
F1_61 F 0.5281(6) 0.8269(5) 0.2248(5) 0.066(3) Uani 0.217(4) 1 d D U P A 3
F2_61 F 0.4995(7) 0.9121(5) 0.2274(6) 0.073(4) Uani 0.217(4) 1 d D U P A 3
F3_61 F 0.4358(7) 0.8762(7) 0.2757(5) 0.062(3) Uani 0.217(4) 1 d D U P A 3
C3_61 C 0.3941(7) 0.9294(5) 0.1933(5) 0.056(3) Uani 0.217(4) 1 d D U P A 3
F4_61 F 0.3496(6) 0.9307(5) 0.1720(5) 0.062(3) Uani 0.217(4) 1 d D U P A 3
F5_61 F 0.3585(10) 0.9535(6) 0.2371(5) 0.058(4) Uani 0.217(4) 1 d D U P A 3
F6_61 F 0.4311(7) 0.9578(5) 0.1703(6) 0.076(4) Uani 0.217(4) 1 d D U P A 3
C4_61 C 0.4919(7) 0.8496(6) 0.1450(5) 0.055(3) Uani 0.217(4) 1 d D U P A 3
F7_61 F 0.4649(10) 0.8628(11) 0.1105(6) 0.066(4) Uani 0.217(4) 1 d D U P A 3
F8_61 F 0.5427(7) 0.8687(6) 0.1338(6) 0.065(4) Uani 0.217(4) 1 d D U P A 3
F9_61 F 0.5165(9) 0.7968(6) 0.1400(7) 0.057(4) Uani 0.217(4) 1 d D U P A 3
O1_62 O 0.3968(14) 0.7439(10) 0.1699(10) 0.043(2) Uani 0.164(3) 1 d D U P A 3
C1_62 C 0.3616(7) 0.7342(6) 0.1446(5) 0.0500(16) Uani 0.164(3) 1 d D U P A 3
C2_62 C 0.3074(8) 0.7086(7) 0.1680(6) 0.0641(19) Uani 0.164(3) 1 d D U P A 3
F1_62 F 0.3214(13) 0.6598(6) 0.1506(7) 0.057(3) Uani 0.164(3) 1 d D U P A 3
F2_62 F 0.2654(10) 0.7282(7) 0.1413(7) 0.069(3) Uani 0.164(3) 1 d D U P A 3
F3_62 F 0.2583(8) 0.7339(8) 0.2073(5) 0.070(3) Uani 0.164(3) 1 d D U P A 3
C3_62 C 0.3191(9) 0.7875(6) 0.1319(6) 0.058(2) Uani 0.164(3) 1 d D U P A 3
F4_62 F 0.3359(10) 0.8295(6) 0.1379(7) 0.066(3) Uani 0.164(3) 1 d D U P A 3
F5_62 F 0.2618(7) 0.8072(7) 0.1676(5) 0.060(3) Uani 0.164(3) 1 d D U P A 3
F6_62 F 0.3217(12) 0.7821(7) 0.0874(5) 0.073(3) Uani 0.164(3) 1 d D U P A 3
C4_62 C 0.4085(8) 0.7004(6) 0.0967(5) 0.0577(19) Uani 0.164(3) 1 d D U P A 3
F7_62 F 0.4545(9) 0.7213(8) 0.0759(6) 0.059(3) Uani 0.164(3) 1 d D U P A 3
F8_62 F 0.3768(9) 0.6946(7) 0.0673(5) 0.051(3) Uani 0.164(3) 1 d D U P A 3
F9_62 F 0.4405(10) 0.6529(6) 0.1082(7) 0.077(3) Uani 0.164(3) 1 d D U P A 3
O1_63 O 0.6524(19) 0.1650(14) 0.4798(14) 0.047(2) Uani 0.175(3) 1 d D U P D 2
C1_63 C 0.6721(7) 0.1938(6) 0.5039(5) 0.0515(16) Uani 0.175(3) 1 d D U P D 2
C2_63 C 0.7499(7) 0.1817(7) 0.4802(6) 0.061(2) Uani 0.175(3) 1 d D U P D 2
F1_63 F 0.7621(7) 0.1995(8) 0.4367(5) 0.056(2) Uani 0.175(3) 1 d D U P D 2
F2_63 F 0.7722(10) 0.2031(9) 0.5072(8) 0.072(3) Uani 0.175(3) 1 d D U P D 2
F3_63 F 0.7825(10) 0.1301(6) 0.4731(8) 0.075(4) Uani 0.175(3) 1 d D U P D 2
C3_63 C 0.6717(8) 0.1756(7) 0.5538(6) 0.0590(19) Uani 0.175(3) 1 d D U P D 2
F4_63 F 0.6175(7) 0.1633(6) 0.5717(4) 0.053(2) Uani 0.175(3) 1 d D U P D 2
F5_63 F 0.7234(10) 0.1327(7) 0.5544(8) 0.075(4) Uani 0.175(3) 1 d D U P D 2
F6_63 F 0.6886(9) 0.2111(6) 0.5749(6) 0.065(3) Uani 0.175(3) 1 d D U P D 2
C4_63 C 0.6292(8) 0.2529(7) 0.5105(6) 0.057(2) Uani 0.175(3) 1 d D U P D 2
F7_63 F 0.5778(9) 0.2661(8) 0.5525(6) 0.071(4) Uani 0.175(3) 1 d D U P D 2
F8_63 F 0.6665(11) 0.2824(9) 0.5056(8) 0.058(3) Uani 0.175(3) 1 d D U P D 2
F9_63 F 0.6001(8) 0.2722(5) 0.4778(6) 0.058(3) Uani 0.175(3) 1 d D U P D 2
O1_64 O 1.0563(12) -0.0141(9) 0.1396(6) 0.043(2) Uani 0.197(3) 1 d D U P C 3
C1_64 C 1.0890(7) -0.0420(5) 0.0968(6) 0.0470(15) Uani 0.197(3) 1 d D U P C 3
C2_64 C 1.0512(7) -0.0763(5) 0.0859(6) 0.0510(18) Uani 0.197(3) 1 d D U P C 3
F1_64 F 0.9906(6) -0.0429(5) 0.0865(5) 0.050(2) Uani 0.197(3) 1 d D U P C 3
F2_64 F 1.0817(15) -0.1003(11) 0.0411(7) 0.064(4) Uani 0.197(3) 1 d D U P C 3
F3_64 F 1.0448(6) -0.1128(4) 0.1156(5) 0.050(2) Uani 0.197(3) 1 d D U P C 3
C3_64 C 1.1656(7) -0.0708(6) 0.0751(6) 0.0618(18) Uani 0.197(3) 1 d D U P C 3
F4_64 F 1.1980(5) -0.0601(6) 0.1019(5) 0.059(3) Uani 0.197(3) 1 d D U P C 3
F5_64 F 1.1822(16) -0.1234(7) 0.0702(11) 0.065(4) Uani 0.197(3) 1 d D U P C 3
F6_64 F 1.1796(10) -0.0570(8) 0.0283(5) 0.088(4) Uani 0.197(3) 1 d D U P C 3
C4_64 C 1.0842(8) 0.0088(6) 0.0685(5) 0.0636(19) Uani 0.197(3) 1 d D U P C 3
F7_64 F 1.1364(7) 0.0228(4) 0.0679(4) 0.054(2) Uani 0.197(3) 1 d D U P C 3
F8_64 F 1.0788(10) 0.0031(8) 0.0282(5) 0.072(3) Uani 0.197(3) 1 d D U P C 3
F9_64 F 1.0312(9) 0.0495(7) 0.0962(7) 0.119(5) Uani 0.197(3) 1 d D U P C 3
O1_65 O 0.6080(15) 0.0977(7) 0.4379(9) 0.038(4) Uani 0.198(4) 1 d D U P D 3
C1_65 C 0.6328(7) 0.0462(6) 0.4437(5) 0.050(3) Uani 0.198(4) 1 d D U P D 3
C2_65 C 0.6929(9) 0.0344(7) 0.4622(7) 0.063(4) Uani 0.198(4) 1 d D U P D 3
F1_65 F 0.6738(13) 0.0566(9) 0.5069(7) 0.078(5) Uani 0.198(4) 1 d D U P D 3
F2_65 F 0.7128(13) -0.0162(7) 0.4700(9) 0.093(6) Uani 0.198(4) 1 d D U P D 3
F3_65 F 0.7411(12) 0.0519(12) 0.4354(11) 0.079(6) Uani 0.198(4) 1 d D U P D 3
C3_65 C 0.6500(8) 0.0111(6) 0.3974(5) 0.063(3) Uani 0.198(4) 1 d D U P D 3
F4_65 F 0.5980(9) 0.0295(7) 0.3816(7) 0.082(4) Uani 0.198(4) 1 d D U P D 3
F5_65 F 0.7084(9) 0.0111(10) 0.3667(8) 0.103(6) Uani 0.198(4) 1 d D U P D 3
F6_65 F 0.6593(15) -0.0394(7) 0.4044(10) 0.090(7) Uani 0.198(4) 1 d D U P D 3
C4_65 C 0.5768(7) 0.0326(6) 0.4843(5) 0.058(3) Uani 0.198(4) 1 d D U P D 3
F7_65 F 0.5245(8) 0.0368(8) 0.4714(7) 0.077(4) Uani 0.198(4) 1 d D U P D 3
F8_65 F 0.6024(11) -0.0125(8) 0.5010(9) 0.088(6) Uani 0.198(4) 1 d D U P D 3
F9_65 F 0.5550(9) 0.0688(6) 0.5213(5) 0.081(4) Uani 0.198(4) 1 d D U P D 3
C1_19 C 0.5739(4) 0.9437(4) -0.2874(3) 0.1132(17) Uani 0.9303(10) 1 d D U P G 1
C2_19 C 0.5489(4) 0.9172(4) -0.3128(3) 0.1211(18) Uani 0.9303(10) 1 d D U P G 1
C3_19 C 0.5199(4) 0.9422(4) -0.3450(3) 0.1248(19) Uani 0.9303(10) 1 d D U P G 1
H3_19 H 0.503733 0.923733 -0.362625 0.150 Uiso 0.9303(10) 1 calc R U P G 1
C4_19 C 0.5143(4) 0.9936(4) -0.3516(3) 0.1180(19) Uani 0.9303(10) 1 d D U P G 1
H4_19 H 0.494020 1.011321 -0.373661 0.142 Uiso 0.9303(10) 1 calc R U P G 1
C5_19 C 0.5384(4) 1.0191(4) -0.3260(3) 0.1080(18) Uani 0.9303(10) 1 d D U P G 1
H5_19 H 0.534518 1.054979 -0.330163 0.130 Uiso 0.9303(10) 1 calc R U P G 1
C6_19 C 0.5681(4) 0.9937(3) -0.2945(3) 0.1051(17) Uani 0.9303(10) 1 d D U P G 1
H6_19 H 0.584861 1.012161 -0.277382 0.126 Uiso 0.9303(10) 1 calc R U P G 1
F1_19 F 0.6033(3) 0.9184(3) -0.2567(2) 0.1385(18) Uani 0.9303(10) 1 d D U P G 1
F2_19 F 0.5557(3) 0.8672(3) -0.3048(2) 0.164(2) Uani 0.9303(10) 1 d D U P G 1
O1_67 O 1.1859(14) 0.2793(7) 0.0304(11) 0.045(5) Uani 0.118(3) 1 d D U P B 2
C1_67 C 1.2072(8) 0.2262(7) 0.0256(6) 0.051(3) Uani 0.118(3) 1 d D U P B 2
C2_67 C 1.1627(10) 0.2030(7) 0.0086(8) 0.058(4) Uani 0.118(3) 1 d D U P B 2
F1_67 F 1.1845(15) 0.1953(10) -0.0390(7) 0.076(6) Uani 0.118(3) 1 d D U P B 2
F2_67 F 1.1684(15) 0.1547(7) 0.0237(10) 0.080(6) Uani 0.118(3) 1 d D U P B 2
F3_67 F 1.0986(9) 0.2332(8) 0.0261(10) 0.078(6) Uani 0.118(3) 1 d D U P B 2
C3_67 C 1.2007(11) 0.2124(8) 0.0778(7) 0.067(4) Uani 0.118(3) 1 d D U P B 2
F4_67 F 1.2191(17) 0.2474(11) 0.0955(9) 0.054(5) Uani 0.118(3) 1 d D U P B 2
F5_67 F 1.1373(11) 0.2206(10) 0.1041(8) 0.075(6) Uani 0.118(3) 1 d D U P B 2
F6_67 F 1.2361(16) 0.1629(9) 0.0792(12) 0.077(8) Uani 0.118(3) 1 d D U P B 2
C4_67 C 1.2816(9) 0.2017(8) -0.0067(8) 0.066(5) Uani 0.118(3) 1 d D U P B 2
F7_67 F 1.3252(11) 0.2109(10) 0.0108(11) 0.085(6) Uani 0.118(3) 1 d D U P B 2
F8_67 F 1.2993(15) 0.1490(7) -0.0128(11) 0.092(7) Uani 0.118(3) 1 d D U P B 2
F9_67 F 1.2912(15) 0.2192(10) -0.0494(8) 0.079(7) Uani 0.118(3) 1 d D U P B 2
O1_38 O 0.6363(9) 0.1834(7) 0.4817(7) 0.050(2) Uani 0.208(3) 1 d D U P D 4
C1_38 C 0.6715(7) 0.1876(5) 0.5106(4) 0.0514(16) Uani 0.208(3) 1 d D U P D 4
C2_38 C 0.6689(8) 0.1436(5) 0.5447(5) 0.062(2) Uani 0.208(3) 1 d D U P D 4
F1_38 F 0.6105(7) 0.1350(7) 0.5571(5) 0.074(3) Uani 0.208(3) 1 d D U P D 4
F2_38 F 0.6682(9) 0.1532(6) 0.5888(4) 0.078(3) Uani 0.208(3) 1 d D U P D 4
F3_38 F 0.7080(8) 0.0945(5) 0.5251(5) 0.073(3) Uani 0.208(3) 1 d D U P D 4
C3_38 C 0.7358(7) 0.1940(6) 0.4726(5) 0.0641(19) Uani 0.208(3) 1 d D U P D 4
F4_38 F 0.7355(9) 0.2233(6) 0.4336(5) 0.068(3) Uani 0.208(3) 1 d D U P D 4
F5_38 F 0.7735(9) 0.1449(6) 0.4515(7) 0.072(3) Uani 0.208(3) 1 d D U P D 4
F6_38 F 0.7753(8) 0.2109(7) 0.4882(6) 0.067(3) Uani 0.208(3) 1 d D U P D 4
C4_38 C 0.6269(7) 0.2414(5) 0.5412(5) 0.063(2) Uani 0.208(3) 1 d D U P D 4
F7_38 F 0.6226(10) 0.2797(6) 0.5124(6) 0.078(3) Uani 0.208(3) 1 d D U P D 4
F8_38 F 0.6488(7) 0.2536(5) 0.5728(4) 0.063(3) Uani 0.208(3) 1 d D U P D 4
F9_38 F 0.5645(6) 0.2422(7) 0.5681(6) 0.080(3) Uani 0.208(3) 1 d D U P D 4
O1_21 O 0.5132(5) 0.1869(6) 0.5049(5) 0.0304(14) Uani 0.419(3) 1 d D U P D 1
C1_21 C 0.4706(3) 0.1777(3) 0.5471(3) 0.0361(10) Uani 0.419(3) 1 d D U P D 1
C2_21 C 0.4078(4) 0.2294(4) 0.5627(3) 0.0467(14) Uani 0.419(3) 1 d D U P D 1
F1_21 F 0.3685(3) 0.2321(3) 0.5356(2) 0.0560(13) Uani 0.419(3) 1 d D U P D 1
F2_21 F 0.3699(3) 0.2311(3) 0.6077(2) 0.0578(15) Uani 0.419(3) 1 d D U P D 1
F3_21 F 0.4258(5) 0.2723(4) 0.5567(5) 0.0527(19) Uani 0.419(3) 1 d D U P D 1
C3_21 C 0.5035(4) 0.1668(3) 0.5857(3) 0.0442(14) Uani 0.419(3) 1 d D U P D 1
F4_21 F 0.5662(3) 0.1321(2) 0.5687(2) 0.0514(14) Uani 0.419(3) 1 d D U P D 1
F5_21 F 0.5078(3) 0.2107(3) 0.6021(2) 0.0621(15) Uani 0.419(3) 1 d D U P D 1
F6_21 F 0.4696(3) 0.1466(3) 0.6233(2) 0.0653(17) Uani 0.419(3) 1 d D U P D 1
C4_21 C 0.4490(4) 0.1305(3) 0.5388(3) 0.0426(13) Uani 0.419(3) 1 d D U P D 1
F7_21 F 0.4949(3) 0.0846(2) 0.5390(3) 0.0586(15) Uani 0.419(3) 1 d D U P D 1
F8_21 F 0.3909(3) 0.1330(3) 0.5739(3) 0.0543(17) Uani 0.419(3) 1 d D U P D 1
F9_21 F 0.4377(4) 0.1309(3) 0.4983(3) 0.0561(16) Uani 0.419(3) 1 d D U P D 1
O1_28 O 0.5156(8) 0.1906(12) 0.5013(9) 0.034(2) Uani 0.251(3) 1 d D U P D 2
C1_28 C 0.4498(6) 0.1968(4) 0.5181(4) 0.0414(13) Uani 0.251(3) 1 d D U P D 2
C2_28 C 0.4440(7) 0.1416(5) 0.5300(5) 0.0473(18) Uani 0.251(3) 1 d D U P D 2
F1_28 F 0.4545(6) 0.1144(5) 0.4900(5) 0.058(2) Uani 0.251(3) 1 d D U P D 2
F2_28 F 0.3827(6) 0.1463(6) 0.5601(5) 0.062(3) Uani 0.251(3) 1 d D U P D 2
F3_28 F 0.4899(5) 0.1145(4) 0.5485(4) 0.054(2) Uani 0.251(3) 1 d D U P D 2
C3_28 C 0.4188(7) 0.2336(6) 0.5660(5) 0.0479(17) Uani 0.251(3) 1 d D U P D 2
F4_28 F 0.4386(10) 0.2762(7) 0.5579(8) 0.052(3) Uani 0.251(3) 1 d D U P D 2
F5_28 F 0.4432(5) 0.2107(5) 0.5989(4) 0.056(2) Uani 0.251(3) 1 d D U P D 2
F6_28 F 0.3512(6) 0.2492(5) 0.5832(6) 0.055(3) Uani 0.251(3) 1 d D U P D 2
C4_28 C 0.4099(6) 0.2210(5) 0.4850(4) 0.0519(17) Uani 0.251(3) 1 d D U P D 2
F7_28 F 0.4024(5) 0.2720(4) 0.4817(4) 0.062(2) Uani 0.251(3) 1 d D U P D 2
F8_28 F 0.3475(5) 0.2189(5) 0.5002(6) 0.063(3) Uani 0.251(3) 1 d D U P D 2
F9_28 F 0.4415(5) 0.1944(5) 0.4416(4) 0.066(2) Uani 0.251(3) 1 d D U P D 2
In1_45 In 0.34166(2) 0.67566(2) -0.10199(2) 0.02904(7) Uani 0.9649(10) 1 d D U
P H 1
Al2_45 Al 0.24588(6) 0.64214(5) -0.03669(4) 0.0305(2) Uani 0.9649(10) 1 d D U P
H 1
Al3_45 Al 0.30874(6) 0.60373(5) -0.14454(5) 0.0260(2) Uani 0.9649(10) 1 d D U P
H 1
Al1_45 Al 0.39754(5) 0.57286(4) -0.08420(4) 0.0278(2) Uani 0.9649(10) 1 d D U P
H 1
C1A_45 C 0.49438(16) 0.50444(12) -0.11242(12) 0.0293(5) Uani 0.9649(10) 1 d D U
P H 1
C2A_45 C 0.44510(17) 0.48764(12) -0.07812(13) 0.0311(5) Uani 0.9649(10) 1 d D U
P H 1
C3A_45 C 0.42580(17) 0.51729(13) -0.03314(12) 0.0312(5) Uani 0.9649(10) 1 d D U
P H 1
C4A_45 C 0.46396(16) 0.55236(13) -0.04002(12) 0.0304(5) Uani 0.9649(10) 1 d D U
P H 1
C5A_45 C 0.50572(15) 0.54451(12) -0.08879(11) 0.0283(5) Uani 0.9649(10) 1 d D U
P H 1
C10A_45 C 0.55450(19) 0.57230(15) -0.11282(15) 0.0400(7) Uani 0.9649(10) 1 d D
U P H 1
H10A_45 H 0.576439 0.558857 -0.146750 0.060 Uiso 0.9649(10) 1 calc R U P H 1
H10B_45 H 0.530171 0.610388 -0.109952 0.060 Uiso 0.9649(10) 1 calc R U P H 1
H10C_45 H 0.588688 0.565782 -0.097406 0.060 Uiso 0.9649(10) 1 calc R U P H 1
C9A_45 C 0.4578(2) 0.59158(16) -0.00194(14) 0.0411(8) Uani 0.9649(10) 1 d D U P
H 1
H9AA_45 H 0.425268 0.588390 0.028491 0.062 Uiso 0.9649(10) 1 calc R U P H 1
H9AB_45 H 0.501805 0.584495 0.001712 0.062 Uiso 0.9649(10) 1 calc R U P H 1
H9AC_45 H 0.442246 0.627447 -0.011190 0.062 Uiso 0.9649(10) 1 calc R U P H 1
C8A_45 C 0.3782(2) 0.51042(18) 0.01331(14) 0.0436(9) Uani 0.9649(10) 1 d D U P
H 1
H8AA_45 H 0.373846 0.535769 0.038485 0.065 Uiso 0.9649(10) 1 calc R U P H 1
H8AB_45 H 0.333958 0.516630 0.010303 0.065 Uiso 0.9649(10) 1 calc R U P H 1
H8AC_45 H 0.395521 0.474360 0.021647 0.065 Uiso 0.9649(10) 1 calc R U P H 1
C7A_45 C 0.4204(2) 0.44386(14) -0.08589(18) 0.0440(9) Uani 0.9649(10) 1 d D U P
H 1
H7AA_45 H 0.386408 0.440983 -0.056108 0.066 Uiso 0.9649(10) 1 calc R U P H 1
H7AB_45 H 0.400277 0.451686 -0.111153 0.066 Uiso 0.9649(10) 1 calc R U P H 1
H7AC_45 H 0.458270 0.410400 -0.095464 0.066 Uiso 0.9649(10) 1 calc R U P H 1
C6A_45 C 0.5321(2) 0.48237(15) -0.16388(13) 0.0416(8) Uani 0.9649(10) 1 d D U P
H 1
H6AA_45 H 0.562832 0.501544 -0.178997 0.062 Uiso 0.9649(10) 1 calc R U P H 1
H6AB_45 H 0.558059 0.444806 -0.165390 0.062 Uiso 0.9649(10) 1 calc R U P H 1
H6AC_45 H 0.500006 0.486395 -0.180808 0.062 Uiso 0.9649(10) 1 calc R U P H 1
C1B_45 C 0.14024(17) 0.64368(16) -0.00558(12) 0.0386(6) Uani 0.9649(10) 1 d D U
P H 1
C2B_45 C 0.13925(18) 0.69651(15) -0.00224(13) 0.0394(6) Uani 0.9649(10) 1 d D U
P H 1
C3B_45 C 0.17610(18) 0.70016(13) 0.02767(12) 0.0334(6) Uani 0.9649(10) 1 d D U
P H 1
C4B_45 C 0.19934(16) 0.64940(13) 0.04331(11) 0.0287(5) Uani 0.9649(10) 1 d D U
P H 1
C5B_45 C 0.17712(16) 0.61453(13) 0.02285(12) 0.0324(5) Uani 0.9649(10) 1 d D U
P H 1
C10B_45 C 0.1862(2) 0.55771(15) 0.03219(18) 0.0520(10) Uani 0.9649(10) 1 d D U
P H 1
H10D_45 H 0.213649 0.546846 0.052857 0.078 Uiso 0.9649(10) 1 calc R U P H 1
H10E_45 H 0.141988 0.554171 0.048044 0.078 Uiso 0.9649(10) 1 calc R U P H 1
H10F_45 H 0.208776 0.535182 0.001741 0.078 Uiso 0.9649(10) 1 calc R U P H 1
C9B_45 C 0.23656(19) 0.63741(19) 0.07835(13) 0.0431(8) Uani 0.9649(10) 1 d D U
P H 1
H9BA_45 H 0.245389 0.668932 0.086282 0.065 Uiso 0.9649(10) 1 calc R U P H 1
H9BB_45 H 0.209193 0.627025 0.107555 0.065 Uiso 0.9649(10) 1 calc R U P H 1
H9BC_45 H 0.279407 0.608443 0.064079 0.065 Uiso 0.9649(10) 1 calc R U P H 1
C8B_45 C 0.1882(2) 0.74830(16) 0.04181(17) 0.0524(10) Uani 0.9649(10) 1 d D U P
H 1
H8BA_45 H 0.215359 0.739071 0.062783 0.079 Uiso 0.9649(10) 1 calc R U P H 1
H8BB_45 H 0.212186 0.761599 0.013054 0.079 Uiso 0.9649(10) 1 calc R U P H 1
H8BC_45 H 0.144874 0.775679 0.058849 0.079 Uiso 0.9649(10) 1 calc R U P H 1
C7B_45 C 0.1040(3) 0.7411(2) -0.02637(18) 0.0670(14) Uani 0.9649(10) 1 d D U P
H 1
H7BA_45 H 0.082414 0.727678 -0.044944 0.100 Uiso 0.9649(10) 1 calc R U P H 1
H7BB_45 H 0.069728 0.769188 -0.001993 0.100 Uiso 0.9649(10) 1 calc R U P H 1
H7BC_45 H 0.137030 0.755152 -0.047793 0.100 Uiso 0.9649(10) 1 calc R U P H 1
C6B_45 C 0.1029(2) 0.6230(3) -0.03034(17) 0.0660(14) Uani 0.9649(10) 1 d D U P
H 1
H6BA_45 H 0.081603 0.650742 -0.047638 0.099 Uiso 0.9649(10) 1 calc R U P H 1
H6BB_45 H 0.134593 0.592350 -0.053023 0.099 Uiso 0.9649(10) 1 calc R U P H 1
H6BC_45 H 0.068214 0.612454 -0.006496 0.099 Uiso 0.9649(10) 1 calc R U P H 1
C1C_45 C 0.25176(15) 0.56899(12) -0.17605(11) 0.0293(5) Uani 0.9649(10) 1 d D U
P H 1
C2C_45 C 0.32050(16) 0.53595(12) -0.19267(11) 0.0317(5) Uani 0.9649(10) 1 d D U
P H 1
C3C_45 C 0.36012(18) 0.56425(16) -0.21996(12) 0.0385(6) Uani 0.9649(10) 1 d D U
P H 1
C4C_45 C 0.3169(2) 0.61562(15) -0.22094(12) 0.0415(6) Uani 0.9649(10) 1 d D U P
H 1
C5C_45 C 0.24933(19) 0.61912(13) -0.19386(13) 0.0364(6) Uani 0.9649(10) 1 d D U
P H 1
C10C_45 C 0.1869(3) 0.66630(18) -0.1852(2) 0.0691(14) Uani 0.9649(10) 1 d D U P
H 1
H10G_45 H 0.198899 0.695570 -0.201281 0.104 Uiso 0.9649(10) 1 calc R U P H 1
H10H_45 H 0.155994 0.657404 -0.198002 0.104 Uiso 0.9649(10) 1 calc R U P H 1
H10I_45 H 0.164974 0.676818 -0.150737 0.104 Uiso 0.9649(10) 1 calc R U P H 1
C9C_45 C 0.3384(4) 0.6588(2) -0.24690(18) 0.0746(16) Uani 0.9649(10) 1 d D U P
H 1
H9CA_45 H 0.298851 0.690661 -0.241965 0.112 Uiso 0.9649(10) 1 calc R U P H 1
H9CB_45 H 0.370238 0.666746 -0.234419 0.112 Uiso 0.9649(10) 1 calc R U P H 1
H9CC_45 H 0.360292 0.647175 -0.281211 0.112 Uiso 0.9649(10) 1 calc R U P H 1
C8C_45 C 0.4354(2) 0.5438(3) -0.24504(17) 0.0695(15) Uani 0.9649(10) 1 d D U P
H 1
H8CA_45 H 0.449806 0.571990 -0.261417 0.104 Uiso 0.9649(10) 1 calc R U P H 1
H8CB_45 H 0.457944 0.532094 -0.221453 0.104 Uiso 0.9649(10) 1 calc R U P H 1
H8CC_45 H 0.447505 0.513901 -0.268545 0.104 Uiso 0.9649(10) 1 calc R U P H 1
C7C_45 C 0.3457(3) 0.47796(15) -0.18532(18) 0.0559(11) Uani 0.9649(10) 1 d D U
P H 1
H7CA_45 H 0.307985 0.467924 -0.164839 0.084 Uiso 0.9649(10) 1 calc R U P H 1
H7CB_45 H 0.365513 0.456681 -0.216385 0.084 Uiso 0.9649(10) 1 calc R U P H 1
H7CC_45 H 0.379930 0.471735 -0.169981 0.084 Uiso 0.9649(10) 1 calc R U P H 1
C6C_45 C 0.1940(2) 0.5514(2) -0.14930(16) 0.0543(11) Uani 0.9649(10) 1 d D U P
H 1
H6CA_45 H 0.151758 0.581330 -0.141797 0.082 Uiso 0.9649(10) 1 calc R U P H 1
H6CB_45 H 0.192727 0.523211 -0.169059 0.082 Uiso 0.9649(10) 1 calc R U P H 1
H6CC_45 H 0.199725 0.538035 -0.119497 0.082 Uiso 0.9649(10) 1 calc R U P H 1
In1_66 In 0.47328(2) 0.89757(2) -0.17162(2) 0.03436(7) Uani 0.9303(10) 1 d D U
P G 1
Al2_66 Al 0.34037(6) 0.96205(4) -0.14026(4) 0.0298(2) Uani 0.9303(10) 1 d D U P
G 1
Al3_66 Al 0.43005(10) 0.92526(8) -0.07500(6) 0.0290(3) Uani 0.9303(10) 1 d D U
P G 1
Al1_66 Al 0.38949(11) 0.84616(8) -0.12081(9) 0.0308(3) Uani 0.9303(10) 1 d D U
P G 1
C1A_66 C 0.3672(2) 0.78461(14) -0.07375(14) 0.0404(6) Uani 0.9303(10) 1 d D U P
G 1
C2A_66 C 0.31255(18) 0.80787(13) -0.09146(12) 0.0320(5) Uani 0.9303(10) 1 d D U
P G 1
C3A_66 C 0.33891(17) 0.79590(12) -0.14176(12) 0.0305(5) Uani 0.9303(10) 1 d D U
P G 1
C4A_66 C 0.40879(18) 0.76614(13) -0.15538(15) 0.0381(6) Uani 0.9303(10) 1 d D U
P G 1
C5A_66 C 0.4262(2) 0.75904(13) -0.11373(16) 0.0433(6) Uani 0.9303(10) 1 d D U P
G 1
C10A_66 C 0.4957(3) 0.73006(19) -0.1118(3) 0.0704(15) Uani 0.9303(10) 1 d D U P
G 1
H10A_66 H 0.494155 0.730851 -0.078437 0.106 Uiso 0.9303(10) 1 calc R U P G 1
H10B_66 H 0.510945 0.693281 -0.125324 0.106 Uiso 0.9303(10) 1 calc R U P G 1
H10C_66 H 0.527139 0.747240 -0.130371 0.106 Uiso 0.9303(10) 1 calc R U P G 1
C9A_66 C 0.4552(2) 0.74693(19) -0.20588(19) 0.0596(11) Uani 0.9303(10) 1 d D U
P G 1
H9AA_66 H 0.429690 0.757401 -0.227833 0.089 Uiso 0.9303(10) 1 calc R U P G 1
H9AB_66 H 0.490937 0.762529 -0.213788 0.089 Uiso 0.9303(10) 1 calc R U P G 1
H9AC_66 H 0.475363 0.708312 -0.208999 0.089 Uiso 0.9303(10) 1 calc R U P G 1
C8A_66 C 0.2994(2) 0.81092(16) -0.17540(15) 0.0412(8) Uani 0.9303(10) 1 d D U P
G 1
H8AA_66 H 0.329601 0.797871 -0.208333 0.062 Uiso 0.9303(10) 1 calc R U P G 1
H8AB_66 H 0.263806 0.795182 -0.166924 0.062 Uiso 0.9303(10) 1 calc R U P G 1
H8AC_66 H 0.279094 0.849499 -0.172837 0.062 Uiso 0.9303(10) 1 calc R U P G 1
C7A_66 C 0.2402(2) 0.83706(18) -0.06215(16) 0.0472(9) Uani 0.9303(10) 1 d D U P
G 1
H7AA_66 H 0.235585 0.840005 -0.028241 0.071 Uiso 0.9303(10) 1 calc R U P G 1
H7AB_66 H 0.225949 0.872504 -0.072532 0.071 Uiso 0.9303(10) 1 calc R U P G 1
H7AC_66 H 0.211879 0.817706 -0.066570 0.071 Uiso 0.9303(10) 1 calc R U P G 1
C6A_66 C 0.3618(3) 0.7838(2) -0.02200(18) 0.0620(12) Uani 0.9303(10) 1 d D U P
G 1
H6AA_66 H 0.315697 0.804484 -0.001864 0.093 Uiso 0.9303(10) 1 calc R U P G 1
H6AB_66 H 0.372803 0.747238 -0.013780 0.093 Uiso 0.9303(10) 1 calc R U P G 1
H6AC_66 H 0.393329 0.799192 -0.016585 0.093 Uiso 0.9303(10) 1 calc R U P G 1
C1B_66 C 0.24522(17) 1.03090(13) -0.11703(13) 0.0333(6) Uani 0.9303(10) 1 d D U
P G 1
C2B_66 C 0.29747(18) 1.04862(13) -0.14528(14) 0.0336(6) Uani 0.9303(10) 1 d D U
P G 1
C3B_66 C 0.32296(18) 1.02253(13) -0.19200(13) 0.0346(6) Uani 0.9303(10) 1 d D U
P G 1
C4B_66 C 0.28690(19) 0.98785(13) -0.19306(13) 0.0344(6) Uani 0.9303(10) 1 d D U
P G 1
C5B_66 C 0.23879(17) 0.99295(13) -0.14645(13) 0.0329(6) Uani 0.9303(10) 1 d D U
P G 1
C10B_66 C 0.1857(2) 0.96728(17) -0.13210(18) 0.0470(9) Uani 0.9303(10) 1 d D U
P G 1
H10D_66 H 0.159261 0.977231 -0.098012 0.070 Uiso 0.9303(10) 1 calc R U P G 1
H10E_66 H 0.155907 0.979091 -0.151061 0.070 Uiso 0.9303(10) 1 calc R U P G 1
H10F_66 H 0.207332 0.928768 -0.137879 0.070 Uiso 0.9303(10) 1 calc R U P G 1
C9B_66 C 0.2972(3) 0.95261(18) -0.23560(16) 0.0523(10) Uani 0.9303(10) 1 d D U
P G 1
H9BA_66 H 0.333445 0.956649 -0.263213 0.078 Uiso 0.9303(10) 1 calc R U P G 1
H9BB_66 H 0.309378 0.915726 -0.228245 0.078 Uiso 0.9303(10) 1 calc R U P G 1
H9BC_66 H 0.255420 0.962453 -0.243085 0.078 Uiso 0.9303(10) 1 calc R U P G 1
C8B_66 C 0.3791(2) 1.0305(2) -0.23248(18) 0.0527(11) Uani 0.9303(10) 1 d D U P
G 1
H8BA_66 H 0.387726 1.008128 -0.261190 0.079 Uiso 0.9303(10) 1 calc R U P G 1
H8BB_66 H 0.366351 1.067660 -0.238914 0.079 Uiso 0.9303(10) 1 calc R U P G 1
H8BC_66 H 0.419919 1.020851 -0.223817 0.079 Uiso 0.9303(10) 1 calc R U P G 1
C7B_66 C 0.3215(3) 1.08921(18) -0.1293(2) 0.0506(12) Uani 0.9303(10) 1 d D U P
G 1
H7BA_66 H 0.295960 1.101355 -0.095408 0.076 Uiso 0.9303(10) 1 calc R U P G 1
H7BB_66 H 0.369547 1.073340 -0.133763 0.076 Uiso 0.9303(10) 1 calc R U P G 1
H7BC_66 H 0.314579 1.119312 -0.148423 0.076 Uiso 0.9303(10) 1 calc R U P G 1
C6B_66 C 0.1997(2) 1.05064(19) -0.06615(15) 0.0493(9) Uani 0.9303(10) 1 d D U P
G 1
H6BA_66 H 0.168257 1.031081 -0.055773 0.074 Uiso 0.9303(10) 1 calc R U P G 1
H6BB_66 H 0.226973 1.045294 -0.045284 0.074 Uiso 0.9303(10) 1 calc R U P G 1
H6BC_66 H 0.174347 1.088398 -0.064283 0.074 Uiso 0.9303(10) 1 calc R U P G 1
C1C_66 C 0.39315(18) 0.98011(14) -0.01011(13) 0.0286(6) Uani 0.9303(10) 1 d D U
P G 1
C2C_66 C 0.4077(2) 0.92695(16) 0.00306(13) 0.0300(6) Uani 0.9303(10) 1 d D U P
G 1
C3C_66 C 0.4780(2) 0.89927(14) -0.01922(14) 0.0300(6) Uani 0.9303(10) 1 d D U P
G 1
C4C_66 C 0.50687(17) 0.93510(13) -0.04598(14) 0.0295(6) Uani 0.9303(10) 1 d D U
P G 1
C5C_66 C 0.45486(17) 0.98490(13) -0.04044(14) 0.0295(6) Uani 0.9303(10) 1 d D U
P G 1
C10C_66 C 0.4644(2) 1.03361(15) -0.06262(17) 0.0380(9) Uani 0.9303(10) 1 d D U
P G 1
H10G_66 H 0.512006 1.025849 -0.081827 0.057 Uiso 0.9303(10) 1 calc R U P G 1
H10H_66 H 0.436848 1.044705 -0.083197 0.057 Uiso 0.9303(10) 1 calc R U P G 1
H10I_66 H 0.450657 1.062055 -0.037305 0.057 Uiso 0.9303(10) 1 calc R U P G 1
C9C_66 C 0.58006(19) 0.92303(19) -0.07508(18) 0.0442(10) Uani 0.9303(10) 1 d D
U P G 1
H9CA_66 H 0.586452 0.954607 -0.089894 0.066 Uiso 0.9303(10) 1 calc R U P G 1
H9CB_66 H 0.607223 0.912422 -0.054186 0.066 Uiso 0.9303(10) 1 calc R U P G 1
H9CC_66 H 0.594195 0.894215 -0.100121 0.066 Uiso 0.9303(10) 1 calc R U P G 1
C8C_66 C 0.5155(3) 0.84260(17) -0.0150(2) 0.0422(12) Uani 0.9303(10) 1 d D U P
G 1
H8CA_66 H 0.483906 0.826679 0.005474 0.063 Uiso 0.9303(10) 1 calc R U P G 1
H8CB_66 H 0.537195 0.822940 -0.046885 0.063 Uiso 0.9303(10) 1 calc R U P G 1
H8CC_66 H 0.549961 0.841310 -0.000892 0.063 Uiso 0.9303(10) 1 calc R U P G 1
C7C_66 C 0.3569(3) 0.9071(2) 0.0384(2) 0.0448(13) Uani 0.9303(10) 1 d D U P G 1
H7CA_66 H 0.312272 0.934613 0.047757 0.067 Uiso 0.9303(10) 1 calc R U P G 1
H7CB_66 H 0.355466 0.875435 0.023639 0.067 Uiso 0.9303(10) 1 calc R U P G 1
H7CC_66 H 0.369909 0.898427 0.066839 0.067 Uiso 0.9303(10) 1 calc R U P G 1
C6C_66 C 0.32538(19) 1.02298(17) 0.0071(2) 0.0410(10) Uani 0.9303(10) 1 d D U P
G 1
H6CA_66 H 0.291856 1.008634 0.027529 0.062 Uiso 0.9303(10) 1 calc R U P G 1
H6CB_66 H 0.327583 1.051783 0.025583 0.062 Uiso 0.9303(10) 1 calc R U P G 1
H6CC_66 H 0.312464 1.036504 -0.020423 0.062 Uiso 0.9303(10) 1 calc R U P G 1
In1_68 In 0.10525(2) 0.18336(2) 0.51260(2) 0.03873(6) Uani 1 1 d D . . I 1
Al2_68 Al 0.19506(6) 0.13949(6) 0.42372(4) 0.0497(3) Uani 1 1 d D . . I 1
Al3_68 Al 0.07413(5) 0.10560(4) 0.47731(4) 0.0354(2) Uani 1 1 d D . . I 1
Al1_68 Al 0.05109(6) 0.21511(4) 0.44198(4) 0.0431(2) Uani 1 1 d D . . I 1
C1A_68 C -0.0311(2) 0.24411(15) 0.41140(17) 0.0576(8) Uani 1 1 d D U . I 1
C2A_68 C 0.0272(3) 0.25326(16) 0.38006(16) 0.0584(8) Uani 1 1 d D U . I 1
C3A_68 C 0.0436(3) 0.28895(15) 0.40485(17) 0.0607(9) Uani 1 1 d D U . I 1
C4A_68 C -0.0052(3) 0.30197(15) 0.45167(17) 0.0616(9) Uani 1 1 d D U . I 1
C5A_68 C -0.0515(2) 0.27476(16) 0.45607(18) 0.0606(8) Uani 1 1 d D U . I 1
C10A_68 C -0.1105(3) 0.2776(2) 0.5000(2) 0.0785(13) Uani 1 1 d D U . I 1
H10A_68 H -0.134171 0.255120 0.493552 0.118 Uiso 1 1 calc R U . I 1
H10B_68 H -0.094387 0.265198 0.526586 0.118 Uiso 1 1 calc R U . I 1
H10C_68 H -0.141354 0.314195 0.508539 0.118 Uiso 1 1 calc R U . I 1
C9A_68 C -0.0066(4) 0.33832(19) 0.4901(2) 0.0798(17) Uani 1 1 d D U . I 1
H9AA_68 H -0.044970 0.340968 0.519127 0.120 Uiso 1 1 calc R U . I 1
H9AB_68 H 0.035358 0.324222 0.497313 0.120 Uiso 1 1 calc R U . I 1
H9AC_68 H -0.010991 0.373459 0.479087 0.120 Uiso 1 1 calc R U . I 1
C8A_68 C 0.1007(4) 0.3099(2) 0.3854(2) 0.0800(14) Uani 1 1 d D U . I 1
H8AA_68 H 0.126815 0.294609 0.352253 0.120 Uiso 1 1 calc R U . I 1
H8AB_68 H 0.082647 0.348463 0.386366 0.120 Uiso 1 1 calc R U . I 1
H8AC_68 H 0.129945 0.300218 0.404933 0.120 Uiso 1 1 calc R U . I 1
C7A_68 C 0.0613(4) 0.2314(2) 0.32824(18) 0.0759(14) Uani 1 1 d D U . I 1
H7AA_68 H 0.039742 0.207764 0.320702 0.114 Uiso 1 1 calc R U . I 1
H7AB_68 H 0.057329 0.260516 0.307891 0.114 Uiso 1 1 calc R U . I 1
H7AC_68 H 0.109036 0.211568 0.322390 0.114 Uiso 1 1 calc R U . I 1
C6A_68 C -0.0673(3) 0.21229(18) 0.3974(2) 0.0691(13) Uani 1 1 d D U . I 1
H6AA_68 H -0.105738 0.211839 0.425206 0.104 Uiso 1 1 calc R U . I 1
H6AB_68 H -0.083557 0.228196 0.371766 0.104 Uiso 1 1 calc R U . I 1
H6AC_68 H -0.036444 0.176015 0.386069 0.104 Uiso 1 1 calc R U . I 1
C1B_68 C 0.2639(2) 0.0901(2) 0.35627(15) 0.0581(8) Uani 1 1 d D U . I 1
C2B_68 C 0.2887(2) 0.0700(2) 0.39297(16) 0.0631(9) Uani 1 1 d D U . I 1
C3B_68 C 0.3042(2) 0.1098(3) 0.41224(17) 0.0735(11) Uani 1 1 d D U . I 1
C4B_68 C 0.2891(3) 0.1554(3) 0.38652(19) 0.0778(11) Uani 1 1 d D U . I 1
C5B_68 C 0.2633(3) 0.1425(2) 0.35181(17) 0.0692(11) Uani 1 1 d D U . I 1
C10B_68 C 0.2444(5) 0.1758(4) 0.3140(3) 0.122(3) Uani 1 1 d D U . I 1
H10D_68 H 0.247863 0.210663 0.318394 0.183 Uiso 1 1 calc R U . I 1
H10E_68 H 0.275043 0.158482 0.282242 0.183 Uiso 1 1 calc R U . I 1
H10F_68 H 0.198021 0.179955 0.316797 0.183 Uiso 1 1 calc R U . I 1
C9B_68 C 0.2991(5) 0.2071(4) 0.3933(3) 0.132(3) Uani 1 1 d D U . I 1
H9BA_68 H 0.317397 0.206032 0.419308 0.199 Uiso 1 1 calc R U . I 1
H9BB_68 H 0.330599 0.213022 0.363642 0.199 Uiso 1 1 calc R U . I 1
H9BC_68 H 0.255697 0.235987 0.401489 0.199 Uiso 1 1 calc R U . I 1
C8B_68 C 0.3324(3) 0.1054(5) 0.4523(2) 0.134(3) Uani 1 1 d D U . I 1
H8BA_68 H 0.338406 0.138831 0.458569 0.201 Uiso 1 1 calc R U . I 1
H8BB_68 H 0.301225 0.097908 0.481221 0.201 Uiso 1 1 calc R U . I 1
H8BC_68 H 0.376066 0.076768 0.443105 0.201 Uiso 1 1 calc R U . I 1
C7B_68 C 0.2975(3) 0.0154(3) 0.4091(3) 0.107(2) Uani 1 1 d D U . I 1
H7BA_68 H 0.315730 0.011590 0.435372 0.161 Uiso 1 1 calc R U . I 1
H7BB_68 H 0.253772 0.010103 0.420222 0.161 Uiso 1 1 calc R U . I 1
H7BC_68 H 0.328735 -0.011112 0.382283 0.161 Uiso 1 1 calc R U . I 1
C6B_68 C 0.2439(3) 0.0603(3) 0.3239(2) 0.0859(17) Uani 1 1 d D U . I 1
H6BA_68 H 0.228275 0.083790 0.301440 0.129 Uiso 1 1 calc R U . I 1
H6BB_68 H 0.282987 0.029791 0.306043 0.129 Uiso 1 1 calc R U . I 1
H6BC_68 H 0.207648 0.048096 0.343437 0.129 Uiso 1 1 calc R U . I 1
C1C_68 C 0.0811(2) 0.02483(14) 0.45702(15) 0.0513(7) Uani 1 1 d D U . I 1
C2C_68 C 0.0194(2) 0.06095(15) 0.45506(14) 0.0469(7) Uani 1 1 d D U . I 1
C3C_68 C -0.02008(18) 0.08535(14) 0.50183(13) 0.0396(6) Uani 1 1 d D U . I 1
C4C_68 C 0.01701(17) 0.06472(13) 0.53264(13) 0.0374(6) Uani 1 1 d D U . I 1
C5C_68 C 0.07981(19) 0.02741(13) 0.50570(15) 0.0449(7) Uani 1 1 d D U . I 1
C10C_68 C 0.1339(3) -0.0031(2) 0.5251(2) 0.0735(15) Uani 1 1 d D U . I 1
H10G_68 H 0.172438 -0.026415 0.499068 0.110 Uiso 1 1 calc R U . I 1
H10H_68 H 0.148299 0.021501 0.539347 0.110 Uiso 1 1 calc R U . I 1
H10I_68 H 0.116206 -0.024481 0.549629 0.110 Uiso 1 1 calc R U . I 1
C9C_68 C -0.0058(3) 0.08140(19) 0.58498(15) 0.0546(10) Uani 1 1 d D U . I 1
H9CA_68 H -0.051279 0.107739 0.595038 0.082 Uiso 1 1 calc R U . I 1
H9CB_68 H -0.006260 0.050574 0.602996 0.082 Uiso 1 1 calc R U . I 1
H9CC_68 H 0.025194 0.096838 0.591232 0.082 Uiso 1 1 calc R U . I 1
C8C_68 C -0.0899(2) 0.12607(19) 0.51695(19) 0.0584(11) Uani 1 1 d D U . I 1
H8CA_68 H -0.105647 0.136383 0.551439 0.088 Uiso 1 1 calc R U . I 1
H8CB_68 H -0.088834 0.157213 0.499512 0.088 Uiso 1 1 calc R U . I 1
H8CC_68 H -0.120645 0.111065 0.509718 0.088 Uiso 1 1 calc R U . I 1
C7C_68 C -0.0015(3) 0.0680(2) 0.41087(18) 0.0704(14) Uani 1 1 d D U . I 1
H7CA_68 H 0.035816 0.046295 0.383237 0.106 Uiso 1 1 calc R U . I 1
H7CB_68 H -0.040809 0.056941 0.416181 0.106 Uiso 1 1 calc R U . I 1
H7CC_68 H -0.013103 0.105252 0.404696 0.106 Uiso 1 1 calc R U . I 1
C6C_68 C 0.1350(3) -0.0121(2) 0.4160(2) 0.0849(19) Uani 1 1 d D U . I 1
H6CA_68 H 0.172385 -0.032781 0.426376 0.127 Uiso 1 1 calc R U . I 1
H6CB_68 H 0.116736 -0.035942 0.404666 0.127 Uiso 1 1 calc R U . I 1
H6CC_68 H 0.151253 0.008266 0.389958 0.127 Uiso 1 1 calc R U . I 1
In1_69 In 0.12464(2) 0.31772(2) 0.72874(2) 0.03316(5) Uani 1 1 d D . . J 1
Al2_69 Al 0.17445(7) 0.21767(4) 0.75453(5) 0.0453(3) Uani 1 1 d D . . J 1
Al3_69 Al 0.02066(6) 0.28519(5) 0.78378(4) 0.0426(2) Uani 1 1 d D . . J 1
Al1_69 Al 0.10408(5) 0.24624(4) 0.67651(3) 0.03073(18) Uani 1 1 d D . . J 1
C1A_69 C 0.04514(19) 0.22129(17) 0.63945(13) 0.0462(7) Uani 1 1 d D U . J 1
C2A_69 C 0.10789(19) 0.18012(14) 0.63052(12) 0.0385(6) Uani 1 1 d D U . J 1
C3A_69 C 0.15909(17) 0.19969(13) 0.60473(11) 0.0354(6) Uani 1 1 d D U . J 1
C4A_69 C 0.1298(2) 0.25245(14) 0.59730(12) 0.0417(6) Uani 1 1 d D U . J 1
C5A_69 C 0.0594(2) 0.26643(15) 0.61846(14) 0.0484(7) Uani 1 1 d D U . J 1
C10A_69 C 0.0088(4) 0.3201(2) 0.6187(2) 0.106(2) Uani 1 1 d D U . J 1
H10A_69 H -0.036892 0.319944 0.635643 0.159 Uiso 1 1 calc R U . J 1
H10B_69 H 0.017264 0.347116 0.635045 0.159 Uiso 1 1 calc R U . J 1
H10C_69 H 0.013191 0.328058 0.585712 0.159 Uiso 1 1 calc R U . J 1
C9A_69 C 0.1677(4) 0.2872(2) 0.57075(18) 0.0823(17) Uani 1 1 d D U . J 1
H9AA_69 H 0.135715 0.322272 0.570557 0.123 Uiso 1 1 calc R U . J 1
H9AB_69 H 0.198498 0.290680 0.586697 0.123 Uiso 1 1 calc R U . J 1
H9AC_69 H 0.193659 0.271387 0.537731 0.123 Uiso 1 1 calc R U . J 1
C8A_69 C 0.2337(2) 0.1685(2) 0.58730(18) 0.0655(13) Uani 1 1 d D U . J 1
H8AA_69 H 0.240915 0.132666 0.597178 0.098 Uiso 1 1 calc R U . J 1
H8AB_69 H 0.251654 0.166649 0.552292 0.098 Uiso 1 1 calc R U . J 1
H8AC_69 H 0.256804 0.185953 0.601136 0.098 Uiso 1 1 calc R U . J 1
C7A_69 C 0.1184(3) 0.12399(18) 0.6430(2) 0.0702(14) Uani 1 1 d D U . J 1
H7AA_69 H 0.074758 0.120557 0.661075 0.105 Uiso 1 1 calc R U . J 1
H7AB_69 H 0.139560 0.099835 0.613546 0.105 Uiso 1 1 calc R U . J 1
H7AC_69 H 0.147621 0.115145 0.662560 0.105 Uiso 1 1 calc R U . J 1
C6A_69 C -0.0234(3) 0.2170(3) 0.6627(2) 0.096(2) Uani 1 1 d D U . J 1
H6AA_69 H -0.058054 0.251324 0.664432 0.144 Uiso 1 1 calc R U . J 1
H6AB_69 H -0.028905 0.190456 0.643656 0.144 Uiso 1 1 calc R U . J 1
H6AC_69 H -0.028070 0.206454 0.695046 0.144 Uiso 1 1 calc R U . J 1
C1B_69 C 0.1971(2) 0.14388(13) 0.79011(16) 0.0500(7) Uani 1 1 d D U . J 1
C2B_69 C 0.2069(2) 0.18340(14) 0.81528(15) 0.0486(7) Uani 1 1 d D U . J 1
C3B_69 C 0.2588(2) 0.19929(15) 0.78433(17) 0.0521(7) Uani 1 1 d D U . J 1
C4B_69 C 0.2822(2) 0.16994(16) 0.73915(17) 0.0576(8) Uani 1 1 d D U . J 1
C5B_69 C 0.2434(2) 0.13570(14) 0.74311(16) 0.0554(8) Uani 1 1 d D U . J 1
C10B_69 C 0.2541(3) 0.09405(18) 0.7055(2) 0.0796(18) Uani 1 1 d D U . J 1
H10D_69 H 0.288786 0.096159 0.675801 0.119 Uiso 1 1 calc R U . J 1
H10E_69 H 0.268629 0.059035 0.716574 0.119 Uiso 1 1 calc R U . J 1
H10F_69 H 0.211792 0.099806 0.699470 0.119 Uiso 1 1 calc R U . J 1
C9B_69 C 0.3389(3) 0.1722(3) 0.6961(2) 0.0845(16) Uani 1 1 d D U . J 1
H9BA_69 H 0.344381 0.147815 0.669749 0.127 Uiso 1 1 calc R U . J 1
H9BB_69 H 0.328846 0.208244 0.686657 0.127 Uiso 1 1 calc R U . J 1
H9BC_69 H 0.380549 0.161913 0.703738 0.127 Uiso 1 1 calc R U . J 1
C8B_69 C 0.2846(3) 0.24015(19) 0.7979(2) 0.0694(14) Uani 1 1 d D U . J 1
H8BA_69 H 0.320718 0.244077 0.770022 0.104 Uiso 1 1 calc R U . J 1
H8BB_69 H 0.247758 0.274128 0.808354 0.104 Uiso 1 1 calc R U . J 1
H8BC_69 H 0.302238 0.228716 0.823945 0.104 Uiso 1 1 calc R U . J 1
C7B_69 C 0.1710(3) 0.2034(2) 0.86736(17) 0.0623(11) Uani 1 1 d D U . J 1
H7BA_69 H 0.137137 0.186654 0.881339 0.093 Uiso 1 1 calc R U . J 1
H7BB_69 H 0.203693 0.194790 0.884246 0.093 Uiso 1 1 calc R U . J 1
H7BC_69 H 0.148920 0.241837 0.870438 0.093 Uiso 1 1 calc R U . J 1
C6B_69 C 0.1501(3) 0.11296(17) 0.8109(2) 0.0641(11) Uani 1 1 d D U . J 1
H6BA_69 H 0.123297 0.126738 0.844295 0.096 Uiso 1 1 calc R U . J 1
H6BB_69 H 0.120007 0.116620 0.792343 0.096 Uiso 1 1 calc R U . J 1
H6BC_69 H 0.176697 0.075542 0.809370 0.096 Uiso 1 1 calc R U . J 1
C1C_69 C -0.0367(2) 0.26375(17) 0.85330(13) 0.0488(7) Uani 1 1 d D U . J 1
C2C_69 C -0.0690(2) 0.26185(19) 0.81956(14) 0.0528(8) Uani 1 1 d D U . J 1
C3C_69 C -0.0918(2) 0.31399(19) 0.80590(14) 0.0531(8) Uani 1 1 d D U . J 1
C4C_69 C -0.0726(2) 0.34781(17) 0.83086(13) 0.0509(7) Uani 1 1 d D U . J 1
C5C_69 C -0.0383(2) 0.31630(17) 0.86027(12) 0.0484(7) Uani 1 1 d D U . J 1
C10C_69 C -0.0090(2) 0.3354(2) 0.89229(15) 0.0628(12) Uani 1 1 d D U . J 1
H10G_69 H -0.017199 0.373324 0.890456 0.094 Uiso 1 1 calc R U . J 1
H10H_69 H -0.030263 0.329098 0.925365 0.094 Uiso 1 1 calc R U . J 1
H10I_69 H 0.039625 0.316232 0.882012 0.094 Uiso 1 1 calc R U . J 1
C9C_69 C -0.0871(3) 0.4055(2) 0.82708(19) 0.0681(12) Uani 1 1 d D U . J 1
H9CA_69 H -0.068639 0.419393 0.847752 0.102 Uiso 1 1 calc R U . J 1
H9CB_69 H -0.066136 0.411339 0.793812 0.102 Uiso 1 1 calc R U . J 1
H9CC_69 H -0.135899 0.423622 0.837187 0.102 Uiso 1 1 calc R U . J 1
C8C_69 C -0.1326(3) 0.3305(3) 0.77368(18) 0.0747(15) Uani 1 1 d D U . J 1
H8CA_69 H -0.141653 0.368276 0.769950 0.112 Uiso 1 1 calc R U . J 1
H8CB_69 H -0.107534 0.310092 0.742282 0.112 Uiso 1 1 calc R U . J 1
H8CC_69 H -0.175313 0.324069 0.787686 0.112 Uiso 1 1 calc R U . J 1
C7C_69 C -0.0818(3) 0.2144(2) 0.8042(2) 0.0732(14) Uani 1 1 d D U . J 1
H7CA_69 H -0.104795 0.223775 0.780674 0.110 Uiso 1 1 calc R U . J 1
H7CB_69 H -0.038810 0.185648 0.789887 0.110 Uiso 1 1 calc R U . J 1
H7CC_69 H -0.110190 0.202975 0.832193 0.110 Uiso 1 1 calc R U . J 1
C6C_69 C -0.0099(2) 0.2187(2) 0.87966(18) 0.0665(13) Uani 1 1 d D U . J 1
H6CA_69 H -0.014561 0.186696 0.868147 0.100 Uiso 1 1 calc R U . J 1
H6CB_69 H 0.037794 0.212697 0.874076 0.100 Uiso 1 1 calc R U . J 1
H6CC_69 H -0.035378 0.227110 0.914017 0.100 Uiso 1 1 calc R U . J 1
In1_47 In 0.2996(4) 0.6207(3) -0.1299(3) 0.0290(17) Uani 0.0351(10) 1 d D U P H
2
Al2_47 Al 0.2363(12) 0.6477(13) -0.0336(6) 0.034(3) Uani 0.0351(10) 1 d D U P H
2
Al3_47 Al 0.3831(12) 0.5796(10) -0.0786(10) 0.030(2) Uani 0.0351(10) 1 d D U P
H 2
Al1_47 Al 0.3364(12) 0.6961(7) -0.0956(8) 0.032(2) Uani 0.0351(10) 1 d D U P H
2
C1A_47 C 0.4125(15) 0.7342(13) -0.0992(14) 0.039(2) Uani 0.0351(10) 1 d D U P H
2
C2A_47 C 0.3502(19) 0.7638(12) -0.0634(12) 0.038(2) Uani 0.0351(10) 1 d D U P H
2
C3A_47 C 0.3021(17) 0.7843(8) -0.0867(13) 0.036(2) Uani 0.0351(10) 1 d D U P H
2
C4A_47 C 0.3339(18) 0.7672(10) -0.1362(12) 0.035(2) Uani 0.0351(10) 1 d D U P H
2
C5A_47 C 0.4024(16) 0.7365(13) -0.1443(11) 0.036(2) Uani 0.0351(10) 1 d D U P H
2
C10A_47 C 0.452(2) 0.709(2) -0.1925(14) 0.039(6) Uani 0.0351(10) 1 d D U P H 2
H10A_47 H 0.495651 0.689808 -0.189665 0.058 Uiso 0.0351(10) 1 calc R U P H 2
H10B_47 H 0.434909 0.683087 -0.203364 0.058 Uiso 0.0351(10) 1 calc R U P H 2
H10C_47 H 0.455750 0.734548 -0.215805 0.058 Uiso 0.0351(10) 1 calc R U P H 2
C9A_47 C 0.301(3) 0.778(2) -0.1744(18) 0.033(5) Uani 0.0351(10) 1 d D U P H 2
H9AA_47 H 0.335265 0.761481 -0.205540 0.049 Uiso 0.0351(10) 1 calc R U P H 2
H9AB_47 H 0.265059 0.763107 -0.166788 0.049 Uiso 0.0351(10) 1 calc R U P H 2
H9AC_47 H 0.283015 0.816182 -0.175603 0.049 Uiso 0.0351(10) 1 calc R U P H 2
C8A_47 C 0.230(2) 0.8194(19) -0.061(2) 0.036(6) Uani 0.0351(10) 1 d D U P H 2
H8AA_47 H 0.222624 0.824364 -0.027106 0.053 Uiso 0.0351(10) 1 calc R U P H 2
H8AB_47 H 0.222577 0.853721 -0.074452 0.053 Uiso 0.0351(10) 1 calc R U P H 2
H8AC_47 H 0.199620 0.802848 -0.066283 0.053 Uiso 0.0351(10) 1 calc R U P H 2
C7A_47 C 0.338(4) 0.772(2) -0.0105(14) 0.045(5) Uani 0.0351(10) 1 d D U P H 2
H7AA_47 H 0.379729 0.753924 -0.004082 0.067 Uiso 0.0351(10) 1 calc R U P H 2
H7AB_47 H 0.323617 0.810285 -0.000901 0.067 Uiso 0.0351(10) 1 calc R U P H 2
H7AC_47 H 0.302762 0.758458 0.007739 0.067 Uiso 0.0351(10) 1 calc R U P H 2
C6A_47 C 0.478(2) 0.710(3) -0.091(3) 0.045(5) Uani 0.0351(10) 1 d D U P H 2
H6AA_47 H 0.513474 0.691561 -0.120752 0.068 Uiso 0.0351(10) 1 calc R U P H 2
H6AB_47 H 0.490534 0.737606 -0.078948 0.068 Uiso 0.0351(10) 1 calc R U P H 2
H6AC_47 H 0.473713 0.684448 -0.066812 0.068 Uiso 0.0351(10) 1 calc R U P H 2
C1B_47 C 0.189(2) 0.6445(16) 0.0443(7) 0.033(2) Uani 0.0351(10) 1 d D U P H 2
C2B_47 C 0.1553(18) 0.6250(16) 0.0198(10) 0.034(2) Uani 0.0351(10) 1 d D U P H
2
C3B_47 C 0.1251(13) 0.6658(17) -0.0049(11) 0.035(2) Uani 0.0351(10) 1 d D U P H
2
C4B_47 C 0.1395(17) 0.7114(14) 0.0046(11) 0.035(2) Uani 0.0351(10) 1 d D U P H
2
C5B_47 C 0.180(2) 0.6978(15) 0.0351(9) 0.033(2) Uani 0.0351(10) 1 d D U P H 2
C10B_47 C 0.204(4) 0.736(2) 0.055(2) 0.037(5) Uani 0.0351(10) 1 d D U P H 2
H10D_47 H 0.189639 0.770201 0.042415 0.056 Uiso 0.0351(10) 1 calc R U P H 2
H10E_47 H 0.183817 0.740505 0.090021 0.056 Uiso 0.0351(10) 1 calc R U P H 2
H10F_47 H 0.252820 0.721989 0.045457 0.056 Uiso 0.0351(10) 1 calc R U P H 2
C9B_47 C 0.117(3) 0.7648(16) -0.013(2) 0.036(5) Uani 0.0351(10) 1 d D U P H 2
H9BA_47 H 0.133923 0.788733 -0.000726 0.054 Uiso 0.0351(10) 1 calc R U P H 2
H9BB_47 H 0.133459 0.761296 -0.047936 0.054 Uiso 0.0351(10) 1 calc R U P H 2
H9BC_47 H 0.067133 0.779066 -0.001257 0.054 Uiso 0.0351(10) 1 calc R U P H 2
C8B_47 C 0.086(3) 0.660(3) -0.036(2) 0.042(4) Uani 0.0351(10) 1 d D U P H 2
H8BA_47 H 0.070524 0.693723 -0.049420 0.063 Uiso 0.0351(10) 1 calc R U P H 2
H8BB_47 H 0.115708 0.632506 -0.062815 0.063 Uiso 0.0351(10) 1 calc R U P H 2
H8BC_47 H 0.047551 0.650283 -0.017537 0.063 Uiso 0.0351(10) 1 calc R U P H 2
C7B_47 C 0.154(3) 0.5691(19) 0.019(2) 0.039(5) Uani 0.0351(10) 1 d D U P H 2
H7BA_47 H 0.178819 0.548995 0.039007 0.058 Uiso 0.0351(10) 1 calc R U P H 2
H7BB_47 H 0.107496 0.569891 0.031080 0.058 Uiso 0.0351(10) 1 calc R U P H 2
H7BC_47 H 0.175764 0.552283 -0.014107 0.058 Uiso 0.0351(10) 1 calc R U P H 2
C6B_47 C 0.228(3) 0.614(2) 0.0754(16) 0.028(5) Uani 0.0351(10) 1 d D U P H 2
H6BA_47 H 0.227199 0.577980 0.075871 0.043 Uiso 0.0351(10) 1 calc R U P H 2
H6BB_47 H 0.275040 0.613082 0.062252 0.043 Uiso 0.0351(10) 1 calc R U P H 2
H6BC_47 H 0.207607 0.631764 0.108084 0.043 Uiso 0.0351(10) 1 calc R U P H 2
C1C_47 C 0.427(2) 0.5245(17) -0.0324(13) 0.032(2) Uani 0.0351(10) 1 d D U P H 2
C2C_47 C 0.4658(18) 0.5586(18) -0.0481(14) 0.031(2) Uani 0.0351(10) 1 d D U P H
2
C3C_47 C 0.4956(13) 0.5500(16) -0.0986(15) 0.031(2) Uani 0.0351(10) 1 d D U P H
2
C4C_47 C 0.4759(15) 0.5099(13) -0.1139(14) 0.031(2) Uani 0.0351(10) 1 d D U P H
2
C5C_47 C 0.433(2) 0.4942(12) -0.0736(16) 0.032(2) Uani 0.0351(10) 1 d D U P H 2
C10C_47 C 0.400(3) 0.4541(19) -0.075(3) 0.031(5) Uani 0.0351(10) 1 d D U P H 2
H10G_47 H 0.372953 0.450827 -0.042039 0.046 Uiso 0.0351(10) 1 calc R U P H 2
H10H_47 H 0.370077 0.465696 -0.093897 0.046 Uiso 0.0351(10) 1 calc R U P H 2
H10I_47 H 0.434163 0.419841 -0.089076 0.046 Uiso 0.0351(10) 1 calc R U P H 2
C9C_47 C 0.503(3) 0.484(2) -0.1637(17) 0.035(5) Uani 0.0351(10) 1 d D U P H 2
H9CA_47 H 0.530894 0.501884 -0.184966 0.052 Uiso 0.0351(10) 1 calc R U P H 2
H9CB_47 H 0.529692 0.446713 -0.164363 0.052 Uiso 0.0351(10) 1 calc R U P H 2
H9CC_47 H 0.465028 0.485785 -0.174553 0.052 Uiso 0.0351(10) 1 calc R U P H 2
C8C_47 C 0.539(2) 0.578(3) -0.131(2) 0.035(5) Uani 0.0351(10) 1 d D U P H 2
H8CA_47 H 0.552168 0.563970 -0.164538 0.052 Uiso 0.0351(10) 1 calc R U P H 2
H8CB_47 H 0.512619 0.616209 -0.127716 0.052 Uiso 0.0351(10) 1 calc R U P H 2
H8CC_47 H 0.578823 0.573351 -0.122615 0.052 Uiso 0.0351(10) 1 calc R U P H 2
C7C_47 C 0.477(3) 0.595(3) -0.016(2) 0.034(5) Uani 0.0351(10) 1 d D U P H 2
H7CA_47 H 0.450375 0.593603 0.017759 0.051 Uiso 0.0351(10) 1 calc R U P H 2
H7CB_47 H 0.524847 0.583202 -0.019202 0.051 Uiso 0.0351(10) 1 calc R U P H 2
H7CC_47 H 0.462799 0.631117 -0.024208 0.051 Uiso 0.0351(10) 1 calc R U P H 2
C6C_47 C 0.391(4) 0.518(3) 0.0183(15) 0.036(5) Uani 0.0351(10) 1 d D U P H 2
H6CA_47 H 0.369080 0.491789 0.018595 0.053 Uiso 0.0351(10) 1 calc R U P H 2
H6CB_47 H 0.423652 0.505558 0.035229 0.053 Uiso 0.0351(10) 1 calc R U P H 2
H6CC_47 H 0.357348 0.551802 0.034236 0.053 Uiso 0.0351(10) 1 calc R U P H 2
In1_48 In 0.4029(4) 0.8558(3) -0.1235(3) 0.0419(15) Uani 0.0697(10) 1 d D U P G
2
Al2_48 Al 0.4364(15) 0.9232(10) -0.0759(8) 0.033(3) Uani 0.0697(10) 1 d D U P G
2
Al3_48 Al 0.3700(7) 0.9552(4) -0.1509(5) 0.0309(17) Uani 0.0697(10) 1 d D U P G
2
Al1_48 Al 0.5154(7) 0.8771(7) -0.1792(5) 0.050(2) Uani 0.0697(10) 1 d D U P G 2
C1A_48 C 0.5751(15) 0.8953(13) -0.2495(8) 0.067(3) Uani 0.0697(10) 1 d D U P G
2
C2A_48 C 0.6086(12) 0.8959(12) -0.2161(10) 0.062(3) Uani 0.0697(10) 1 d D U P G
2
C3A_48 C 0.6270(9) 0.8443(11) -0.2010(11) 0.060(3) Uani 0.0697(10) 1 d D U P G
2
C4A_48 C 0.6055(11) 0.8118(10) -0.2247(11) 0.064(3) Uani 0.0697(10) 1 d D U P G
2
C5A_48 C 0.5752(15) 0.8429(14) -0.2557(7) 0.068(3) Uani 0.0697(10) 1 d D U P G
2
C10A_48 C 0.547(3) 0.822(2) -0.2877(15) 0.083(6) Uani 0.0697(10) 1 d D U P G 2
H10A_48 H 0.528431 0.850691 -0.305780 0.124 Uiso 0.0697(10) 1 calc R U P G 2
H10B_48 H 0.582425 0.792971 -0.310089 0.124 Uiso 0.0697(10) 1 calc R U P G 2
H10C_48 H 0.510658 0.809857 -0.268215 0.124 Uiso 0.0697(10) 1 calc R U P G 2
C9A_48 C 0.614(3) 0.7545(10) -0.219(3) 0.069(5) Uani 0.0697(10) 1 d D U P G 2
H9AA_48 H 0.636176 0.742427 -0.195299 0.104 Uiso 0.0697(10) 1 calc R U P G 2
H9AB_48 H 0.569204 0.750474 -0.207658 0.104 Uiso 0.0697(10) 1 calc R U P G 2
H9AC_48 H 0.640887 0.733284 -0.249638 0.104 Uiso 0.0697(10) 1 calc R U P G 2
C8A_48 C 0.669(2) 0.829(2) -0.1691(18) 0.061(5) Uani 0.0697(10) 1 d D U P G 2
H8AA_48 H 0.675024 0.860413 -0.158114 0.092 Uiso 0.0697(10) 1 calc R U P G 2
H8AB_48 H 0.645375 0.813840 -0.141379 0.092 Uiso 0.0697(10) 1 calc R U P G 2
H8AC_48 H 0.712527 0.802828 -0.186891 0.092 Uiso 0.0697(10) 1 calc R U P G 2
C7A_48 C 0.622(2) 0.9425(16) -0.1990(18) 0.058(6) Uani 0.0697(10) 1 d D U P G 2
H7AA_48 H 0.604215 0.973440 -0.214810 0.087 Uiso 0.0697(10) 1 calc R U P G 2
H7AB_48 H 0.599353 0.950241 -0.164234 0.087 Uiso 0.0697(10) 1 calc R U P G 2
H7AC_48 H 0.670445 0.934074 -0.206772 0.087 Uiso 0.0697(10) 1 calc R U P G 2
C6A_48 C 0.549(3) 0.942(2) -0.2754(18) 0.081(5) Uani 0.0697(10) 1 d D U P G 2
H6AA_48 H 0.555831 0.972813 -0.263806 0.122 Uiso 0.0697(10) 1 calc R U P G 2
H6AB_48 H 0.574295 0.933438 -0.309888 0.122 Uiso 0.0697(10) 1 calc R U P G 2
H6AC_48 H 0.501314 0.949162 -0.269516 0.122 Uiso 0.0697(10) 1 calc R U P G 2
C1B_48 C 0.4425(16) 0.9905(10) -0.0378(13) 0.032(2) Uani 0.0697(10) 1 d D U P G
2
C2B_48 C 0.3847(17) 0.9788(13) -0.0098(11) 0.033(2) Uani 0.0697(10) 1 d D U P G
2
C3B_48 C 0.406(2) 0.9269(15) 0.0034(9) 0.033(2) Uani 0.0697(10) 1 d D U P G 2
C4B_48 C 0.478(2) 0.9063(13) -0.0163(12) 0.033(2) Uani 0.0697(10) 1 d D U P G 2
C5B_48 C 0.5004(16) 0.9458(12) -0.0427(13) 0.033(2) Uani 0.0697(10) 1 d D U P G
2
C10B_48 C 0.5732(16) 0.940(2) -0.070(2) 0.037(5) Uani 0.0697(10) 1 d D U P G 2
H10D_48 H 0.602389 0.904507 -0.066944 0.056 Uiso 0.0697(10) 1 calc R U P G 2
H10E_48 H 0.579113 0.944109 -0.103674 0.056 Uiso 0.0697(10) 1 calc R U P G 2
H10F_48 H 0.585074 0.966681 -0.056411 0.056 Uiso 0.0697(10) 1 calc R U P G 2
C9B_48 C 0.520(3) 0.8513(16) -0.011(2) 0.029(5) Uani 0.0697(10) 1 d D U P G 2
H9BA_48 H 0.567408 0.845877 -0.027503 0.044 Uiso 0.0697(10) 1 calc R U P G 2
H9BB_48 H 0.511398 0.846608 0.022825 0.044 Uiso 0.0697(10) 1 calc R U P G 2
H9BC_48 H 0.506941 0.825487 -0.025616 0.044 Uiso 0.0697(10) 1 calc R U P G 2
C8B_48 C 0.361(3) 0.900(3) 0.0349(19) 0.032(5) Uani 0.0697(10) 1 d D U P G 2
H8BA_48 H 0.388285 0.864164 0.038420 0.048 Uiso 0.0697(10) 1 calc R U P G 2
H8BB_48 H 0.337190 0.920111 0.066525 0.048 Uiso 0.0697(10) 1 calc R U P G 2
H8BC_48 H 0.328091 0.897765 0.020498 0.048 Uiso 0.0697(10) 1 calc R U P G 2
C7B_48 C 0.3132(18) 1.0167(19) 0.005(2) 0.037(6) Uani 0.0697(10) 1 d D U P G 2
H7BA_48 H 0.312706 1.049999 -0.009300 0.055 Uiso 0.0697(10) 1 calc R U P G 2
H7BB_48 H 0.285981 1.001227 -0.006511 0.055 Uiso 0.0697(10) 1 calc R U P G 2
H7BC_48 H 0.294324 1.023641 0.039818 0.055 Uiso 0.0697(10) 1 calc R U P G 2
C6B_48 C 0.441(2) 1.0440(12) -0.0557(19) 0.030(5) Uani 0.0697(10) 1 d D U P G 2
H6BA_48 H 0.394019 1.067576 -0.047397 0.045 Uiso 0.0697(10) 1 calc R U P G 2
H6BB_48 H 0.464705 1.059398 -0.040551 0.045 Uiso 0.0697(10) 1 calc R U P G 2
H6BC_48 H 0.462975 1.039685 -0.090499 0.045 Uiso 0.0697(10) 1 calc R U P G 2
C1C_48 C 0.3128(14) 1.0410(6) -0.1465(10) 0.038(2) Uani 0.0697(10) 1 d D U P G
2
C2C_48 C 0.3461(15) 1.0217(8) -0.1958(9) 0.039(2) Uani 0.0697(10) 1 d D U P G 2
C3C_48 C 0.3212(13) 0.9836(10) -0.2070(7) 0.039(2) Uani 0.0697(10) 1 d D U P G
2
C4C_48 C 0.2703(10) 0.9801(9) -0.1646(9) 0.0381(18) Uani 0.0697(10) 1 d D U P G
2
C5C_48 C 0.2650(10) 1.0149(8) -0.1271(9) 0.0377(19) Uani 0.0697(10) 1 d D U P G
2
C10C_48 C 0.2145(17) 1.0258(18) -0.0775(11) 0.042(5) Uani 0.0697(10) 1 d D U P
G 2
H10G_48 H 0.222094 1.051361 -0.058823 0.064 Uiso 0.0697(10) 1 calc R U P G 2
H10H_48 H 0.168952 1.040377 -0.079113 0.064 Uiso 0.0697(10) 1 calc R U P G 2
H10I_48 H 0.219411 0.992865 -0.062159 0.064 Uiso 0.0697(10) 1 calc R U P G 2
C9C_48 C 0.2300(18) 0.9447(15) -0.1627(16) 0.040(4) Uani 0.0697(10) 1 d D U P G
2
H9CA_48 H 0.245018 0.925265 -0.194212 0.060 Uiso 0.0697(10) 1 calc R U P G 2
H9CB_48 H 0.236501 0.919596 -0.138917 0.060 Uiso 0.0697(10) 1 calc R U P G 2
H9CC_48 H 0.182152 0.966103 -0.153625 0.060 Uiso 0.0697(10) 1 calc R U P G 2
C8C_48 C 0.344(2) 0.9493(16) -0.2534(10) 0.045(5) Uani 0.0697(10) 1 d D U P G 2
H8CA_48 H 0.315990 0.926691 -0.249607 0.067 Uiso 0.0697(10) 1 calc R U P G 2
H8CB_48 H 0.338131 0.971887 -0.279062 0.067 Uiso 0.0697(10) 1 calc R U P G 2
H8CC_48 H 0.391035 0.927225 -0.261508 0.067 Uiso 0.0697(10) 1 calc R U P G 2
C7C_48 C 0.395(2) 1.0432(18) -0.2310(14) 0.043(5) Uani 0.0697(10) 1 d D U P G 2
H7CA_48 H 0.404333 1.069232 -0.213923 0.064 Uiso 0.0697(10) 1 calc R U P G 2
H7CB_48 H 0.437537 1.014156 -0.246891 0.064 Uiso 0.0697(10) 1 calc R U P G 2
H7CC_48 H 0.376127 1.060082 -0.255026 0.064 Uiso 0.0697(10) 1 calc R U P G 2
C6C_48 C 0.322(3) 1.0838(15) -0.121(2) 0.039(5) Uani 0.0697(10) 1 d D U P G 2
H6CA_48 H 0.293191 1.089310 -0.087305 0.058 Uiso 0.0697(10) 1 calc R U P G 2
H6CB_48 H 0.369409 1.073485 -0.122926 0.058 Uiso 0.0697(10) 1 calc R U P G 2
H6CC_48 H 0.310181 1.116660 -0.135981 0.058 Uiso 0.0697(10) 1 calc R U P G 2
C1_49 C 0.4537(5) 0.5181(5) 0.5841(4) 0.038(2) Uani 0.276(6) 1 d D U P K 2
C2_49 C 0.4582(6) 0.4646(5) 0.5865(4) 0.046(3) Uani 0.276(6) 1 d D U P K 2
C3_49 C 0.4303(6) 0.4511(4) 0.5547(5) 0.047(2) Uani 0.276(6) 1 d D U P K 2
C4_49 C 0.4061(12) 0.4975(5) 0.5331(7) 0.041(3) Uani 0.276(6) 1 d D U P K 2
C5_49 C 0.4218(8) 0.5389(5) 0.5506(5) 0.037(2) Uani 0.276(6) 1 d D U P K 2
C6_49 C 0.4126(8) 0.5940(5) 0.5355(7) 0.070(5) Uani 0.276(6) 1 d D U P K 2
H6A_49 H 0.389241 0.599809 0.512007 0.106 Uiso 0.276(6) 1 calc R U P K 2
H6B_49 H 0.385701 0.619924 0.563521 0.106 Uiso 0.276(6) 1 calc R U P K 2
H6C_49 H 0.456737 0.598028 0.521030 0.106 Uiso 0.276(6) 1 calc R U P K 2
C7_49 C 0.3766(9) 0.5027(11) 0.4941(6) 0.077(5) Uani 0.276(6) 1 d D U P K 2
H7A_49 H 0.364402 0.539444 0.486471 0.116 Uiso 0.276(6) 1 calc R U P K 2
H7B_49 H 0.409777 0.479581 0.465574 0.116 Uiso 0.276(6) 1 calc R U P K 2
H7C_49 H 0.336275 0.492441 0.504756 0.116 Uiso 0.276(6) 1 calc R U P K 2
C8_49 C 0.4297(10) 0.3974(6) 0.5430(9) 0.092(6) Uani 0.276(6) 1 d D U P K 2
H8A_49 H 0.406826 0.399435 0.519583 0.138 Uiso 0.276(6) 1 calc R U P K 2
H8B_49 H 0.476150 0.372883 0.529548 0.138 Uiso 0.276(6) 1 calc R U P K 2
H8C_49 H 0.405787 0.384748 0.572234 0.138 Uiso 0.276(6) 1 calc R U P K 2
C9_49 C 0.4906(9) 0.4285(9) 0.6184(7) 0.086(6) Uani 0.276(6) 1 d D U P K 2
H9A_49 H 0.505812 0.448486 0.636940 0.130 Uiso 0.276(6) 1 calc R U P K 2
H9B_49 H 0.457653 0.414675 0.640275 0.130 Uiso 0.276(6) 1 calc R U P K 2
H9C_49 H 0.529358 0.398969 0.598428 0.130 Uiso 0.276(6) 1 calc R U P K 2
C10_49 C 0.4801(9) 0.5467(9) 0.6116(6) 0.076(5) Uani 0.276(6) 1 d D U P K 2
H10A_49 H 0.470663 0.583318 0.603626 0.114 Uiso 0.276(6) 1 calc R U P K 2
H10B_49 H 0.457994 0.546323 0.646002 0.114 Uiso 0.276(6) 1 calc R U P K 2
H10C_49 H 0.528844 0.529137 0.603161 0.114 Uiso 0.276(6) 1 calc R U P K 2
O1_50 O 0.4452(6) 0.7503(4) 0.2474(5) 0.021(2) Uani 0.158(4) 1 d D U P A 3
C1_50 C 0.4820(7) 0.7056(5) 0.2606(5) 0.033(3) Uani 0.158(4) 1 d D U P A 3
C2_50 C 0.4645(9) 0.6570(6) 0.2500(7) 0.068(5) Uani 0.158(4) 1 d D U P A 3
F1_50 F 0.4984(16) 0.6387(9) 0.2036(7) 0.135(10) Uani 0.158(4) 1 d D U P A 3
F2_50 F 0.4816(9) 0.6183(6) 0.2772(7) 0.067(5) Uani 0.158(4) 1 d D U P A 3
F3_50 F 0.3997(8) 0.6710(6) 0.2578(9) 0.090(7) Uani 0.158(4) 1 d D U P A 3
C3_50 C 0.4693(8) 0.7112(6) 0.3151(5) 0.059(5) Uani 0.158(4) 1 d D U P A 3
F4_50 F 0.4587(10) 0.7597(6) 0.3314(6) 0.057(5) Uani 0.158(4) 1 d D U P A 3
F5_50 F 0.4141(10) 0.6987(11) 0.3379(8) 0.100(7) Uani 0.158(4) 1 d D U P A 3
F6_50 F 0.5221(8) 0.6778(7) 0.3251(6) 0.056(4) Uani 0.158(4) 1 d D U P A 3
C4_50 C 0.5582(7) 0.6940(8) 0.2344(7) 0.083(6) Uani 0.158(4) 1 d D U P A 3
F7_50 F 0.5753(11) 0.7264(9) 0.2579(11) 0.133(9) Uani 0.158(4) 1 d D U P A 3
F8_50 F 0.5939(12) 0.6440(9) 0.2365(10) 0.078(8) Uani 0.158(4) 1 d D U P A 3
F9_50 F 0.5712(13) 0.7028(11) 0.1889(8) 0.120(11) Uani 0.158(4) 1 d D U P A 3
O1_22 O 0.5937(4) 0.2003(3) 0.4157(3) 0.0334(13) Uani 0.400(3) 1 d D U P D 1
C1_22 C 0.5581(4) 0.2299(3) 0.3899(3) 0.0376(9) Uani 0.400(3) 1 d D U P D 1
C2_22 C 0.5288(4) 0.1975(3) 0.3657(3) 0.0417(11) Uani 0.400(3) 1 d D U P D 1
F1_22 F 0.5804(6) 0.1618(4) 0.3302(4) 0.064(2) Uani 0.400(3) 1 d D U P D 1
F2_22 F 0.4855(4) 0.2243(3) 0.3469(3) 0.0537(15) Uani 0.400(3) 1 d D U P D 1
F3_22 F 0.5041(3) 0.1660(2) 0.3961(2) 0.0496(13) Uani 0.400(3) 1 d D U P D 1
C3_22 C 0.4986(4) 0.2776(3) 0.4211(3) 0.0450(12) Uani 0.400(3) 1 d D U P D 1
F4_22 F 0.5159(3) 0.2969(2) 0.4542(2) 0.0499(13) Uani 0.400(3) 1 d D U P D 1
F5_22 F 0.4452(4) 0.2638(4) 0.4454(3) 0.0526(17) Uani 0.400(3) 1 d D U P D 1
F6_22 F 0.4774(3) 0.3165(2) 0.3961(2) 0.0589(15) Uani 0.400(3) 1 d D U P D 1
C4_22 C 0.6067(5) 0.2515(4) 0.3507(4) 0.0509(12) Uani 0.400(3) 1 d D U P D 1
F7_22 F 0.6217(5) 0.2893(3) 0.3682(3) 0.0617(17) Uani 0.400(3) 1 d D U P D 1
F8_22 F 0.5810(5) 0.2729(4) 0.3176(3) 0.0640(19) Uani 0.400(3) 1 d D U P D 1
F9_22 F 0.6659(3) 0.2137(3) 0.3311(2) 0.0585(14) Uani 0.400(3) 1 d D U P D 1
O1_51 O 0.5124(7) 0.1982(7) 0.4703(6) 0.032(2) Uani 0.131(2) 1 d D U P D 3
C1_51 C 0.4551(7) 0.2164(6) 0.5083(5) 0.0453(15) Uani 0.131(2) 1 d D U P D 3
C2_51 C 0.4704(9) 0.2501(7) 0.5430(6) 0.0484(17) Uani 0.131(2) 1 d D U P D 3
F1_51 F 0.4994(9) 0.2156(8) 0.5692(6) 0.065(3) Uani 0.131(2) 1 d D U P D 3
F2_51 F 0.4154(10) 0.2834(9) 0.5739(9) 0.060(4) Uani 0.131(2) 1 d D U P D 3
F3_51 F 0.5070(10) 0.2785(7) 0.5198(7) 0.066(3) Uani 0.131(2) 1 d D U P D 3
C3_51 C 0.4009(7) 0.2521(7) 0.4888(6) 0.048(2) Uani 0.131(2) 1 d D U P D 3
F4_51 F 0.4007(8) 0.2266(7) 0.4509(6) 0.052(3) Uani 0.131(2) 1 d D U P D 3
F5_51 F 0.4160(9) 0.2956(6) 0.4749(7) 0.051(3) Uani 0.131(2) 1 d D U P D 3
F6_51 F 0.3393(6) 0.2671(8) 0.5199(6) 0.051(3) Uani 0.131(2) 1 d D U P D 3
C4_51 C 0.4285(8) 0.1764(6) 0.5390(6) 0.0506(17) Uani 0.131(2) 1 d D U P D 3
F7_51 F 0.3910(10) 0.1569(8) 0.5226(8) 0.060(3) Uani 0.131(2) 1 d D U P D 3
F8_51 F 0.3874(9) 0.2023(8) 0.5824(6) 0.063(3) Uani 0.131(2) 1 d D U P D 3
F9_51 F 0.4759(10) 0.1357(8) 0.5465(8) 0.063(3) Uani 0.131(2) 1 d D U P D 3
O1_32 O 0.5161(7) 0.1923(10) 0.4920(8) 0.042(2) Uani 0.199(3) 1 d D U P D 4
C1_32 C 0.4487(7) 0.2130(5) 0.5101(4) 0.0425(14) Uani 0.199(3) 1 d D U P D 4
C2_32 C 0.4177(6) 0.1752(5) 0.4963(5) 0.0475(16) Uani 0.199(3) 1 d D U P D 4
F1_32 F 0.4167(8) 0.1370(5) 0.5242(6) 0.056(2) Uani 0.199(3) 1 d D U P D 4
F2_32 F 0.3547(6) 0.1989(6) 0.4978(7) 0.053(3) Uani 0.199(3) 1 d D U P D 4
F3_32 F 0.4534(5) 0.1497(5) 0.4527(4) 0.053(2) Uani 0.199(3) 1 d D U P D 4
C3_32 C 0.4288(7) 0.2664(5) 0.4876(5) 0.050(2) Uani 0.199(3) 1 d D U P D 4
F4_32 F 0.4706(6) 0.2921(5) 0.4866(5) 0.058(3) Uani 0.199(3) 1 d D U P D 4
F5_32 F 0.4343(9) 0.2545(9) 0.4426(5) 0.057(3) Uani 0.199(3) 1 d D U P D 4
F6_32 F 0.3653(6) 0.2963(5) 0.5101(5) 0.059(3) Uani 0.199(3) 1 d D U P D 4
C4_32 C 0.4246(8) 0.2254(6) 0.5650(5) 0.0469(17) Uani 0.199(3) 1 d D U P D 4
F7_32 F 0.4373(9) 0.2670(6) 0.5774(6) 0.050(2) Uani 0.199(3) 1 d D U P D 4
F8_32 F 0.3575(7) 0.2352(8) 0.5856(8) 0.053(3) Uani 0.199(3) 1 d D U P D 4
F9_32 F 0.4529(7) 0.1856(6) 0.5865(5) 0.060(3) Uani 0.199(3) 1 d D U P D 4
C1_40 C 0.1398(2) 0.62649(14) 0.61272(14) 0.0478(9) Uani 1 1 d D U . L 1
C2_40 C 0.09226(17) 0.63564(13) 0.66040(14) 0.0403(7) Uani 1 1 d D U . L 1
C3_40 C 0.10769(19) 0.66927(14) 0.68766(14) 0.0447(8) Uani 1 1 d D U . L 1
C4_40 C 0.1633(2) 0.68081(15) 0.65795(17) 0.0529(10) Uani 1 1 d D U . L 1
C5_40 C 0.1835(2) 0.65529(16) 0.61172(16) 0.0539(10) Uani 1 1 d D U . L 1
C6_40 C 0.2392(3) 0.6585(3) 0.5682(2) 0.095(2) Uani 1 1 d D U . L 1
H6A_40 H 0.241875 0.636668 0.541035 0.143 Uiso 1 1 calc R U . L 1
H6B_40 H 0.230142 0.695286 0.560777 0.143 Uiso 1 1 calc R U . L 1
H6C_40 H 0.282014 0.645558 0.574273 0.143 Uiso 1 1 calc R U . L 1
C7_40 C 0.1956(4) 0.7163(2) 0.6724(3) 0.092(2) Uani 1 1 d D U . L 1
H7A_40 H 0.233775 0.717804 0.644904 0.137 Uiso 1 1 calc R U . L 1
H7B_40 H 0.162387 0.751958 0.682929 0.137 Uiso 1 1 calc R U . L 1
H7C_40 H 0.211523 0.702226 0.698619 0.137 Uiso 1 1 calc R U . L 1
C8_40 C 0.0685(3) 0.6906(2) 0.73898(18) 0.0769(16) Uani 1 1 d D U . L 1
H8A_40 H 0.031997 0.676064 0.751341 0.115 Uiso 1 1 calc R U . L 1
H8B_40 H 0.098539 0.680344 0.757919 0.115 Uiso 1 1 calc R U . L 1
H8C_40 H 0.049504 0.729207 0.741227 0.115 Uiso 1 1 calc R U . L 1
C9_40 C 0.0341(2) 0.6157(2) 0.67669(19) 0.0593(11) Uani 1 1 d D U . L 1
H9A_40 H 0.035828 0.593146 0.650423 0.089 Uiso 1 1 calc R U . L 1
H9B_40 H 0.036776 0.595181 0.704011 0.089 Uiso 1 1 calc R U . L 1
H9C_40 H -0.008245 0.645730 0.686299 0.089 Uiso 1 1 calc R U . L 1
C10_40 C 0.1409(3) 0.59421(18) 0.57154(17) 0.0658(13) Uani 1 1 d D U . L 1
H10A_40 H 0.105099 0.578780 0.582583 0.099 Uiso 1 1 calc R U . L 1
H10B_40 H 0.133643 0.616925 0.546285 0.099 Uiso 1 1 calc R U . L 1
H10C_40 H 0.184695 0.565853 0.558871 0.099 Uiso 1 1 calc R U . L 1
C1_52 C 0.22438(16) 0.39729(13) 0.65120(12) 0.0364(7) Uani 1 1 d D U . M 1
C2_52 C 0.2454(2) 0.38719(13) 0.69146(15) 0.0447(8) Uani 1 1 d D U . M 1
C3_52 C 0.1912(2) 0.41765(14) 0.73259(13) 0.0450(8) Uani 1 1 d D U . M 1
C4_52 C 0.13678(18) 0.44665(13) 0.71720(11) 0.0369(7) Uani 1 1 d D U . M 1
C5_52 C 0.15724(16) 0.43422(13) 0.66697(11) 0.0320(6) Uani 1 1 d D U . M 1
C6_52 C 0.11410(18) 0.45300(17) 0.63621(13) 0.0441(8) Uani 1 1 d D U . M 1
H6A_52 H 0.140606 0.438622 0.602879 0.066 Uiso 1 1 calc R U . M 1
H6B_52 H 0.075269 0.440903 0.647354 0.066 Uiso 1 1 calc R U . M 1
H6C_52 H 0.098279 0.491712 0.638347 0.066 Uiso 1 1 calc R U . M 1
C7_52 C 0.0694(2) 0.48258(18) 0.74919(15) 0.0597(12) Uani 1 1 d D U . M 1
H7A_52 H 0.069122 0.483956 0.782217 0.090 Uiso 1 1 calc R U . M 1
H7B_52 H 0.060778 0.518168 0.738613 0.090 Uiso 1 1 calc R U . M 1
H7C_52 H 0.034224 0.469112 0.747648 0.090 Uiso 1 1 calc R U . M 1
C8_52 C 0.1920(4) 0.4181(2) 0.78291(17) 0.0759(17) Uani 1 1 d D U . M 1
H8A_52 H 0.235849 0.394486 0.783310 0.114 Uiso 1 1 calc R U . M 1
H8B_52 H 0.184487 0.454076 0.794894 0.114 Uiso 1 1 calc R U . M 1
H8C_52 H 0.156315 0.405857 0.803375 0.114 Uiso 1 1 calc R U . M 1
C9_52 C 0.3132(3) 0.34986(19) 0.6908(3) 0.0776(17) Uani 1 1 d D U . M 1
H9A_52 H 0.315286 0.349928 0.723221 0.116 Uiso 1 1 calc R U . M 1
H9B_52 H 0.319257 0.314052 0.679197 0.116 Uiso 1 1 calc R U . M 1
H9C_52 H 0.348974 0.361395 0.669434 0.116 Uiso 1 1 calc R U . M 1
C10_52 C 0.2636(2) 0.3719(2) 0.60086(16) 0.0587(12) Uani 1 1 d D U . M 1
H10A_52 H 0.236928 0.386276 0.580161 0.088 Uiso 1 1 calc R U . M 1
H10B_52 H 0.305897 0.379352 0.589260 0.088 Uiso 1 1 calc R U . M 1
H10C_52 H 0.273420 0.333628 0.600321 0.088 Uiso 1 1 calc R U . M 1
C1_53 C 0.4056(2) 0.4576(2) 0.54176(17) 0.0468(11) Uani 0.724(6) 1 d D U P K 1
C2_53 C 0.4382(2) 0.4422(2) 0.57571(17) 0.0434(11) Uani 0.724(6) 1 d D U P K 1
C3_53 C 0.4528(3) 0.4852(3) 0.5903(2) 0.0469(12) Uani 0.724(6) 1 d D U P K 1
C4_53 C 0.4284(3) 0.5282(3) 0.5646(2) 0.0521(13) Uani 0.724(6) 1 d D U P K 1
C5_53 C 0.3988(5) 0.5108(3) 0.5347(3) 0.0531(15) Uani 0.724(6) 1 d D U P K 1
C6_53 C 0.3709(4) 0.5397(5) 0.4978(3) 0.088(3) Uani 0.724(6) 1 d D U P K 1
H6A_53 H 0.370762 0.576157 0.499145 0.132 Uiso 0.724(6) 1 calc R U P K 1
H6B_53 H 0.399167 0.521731 0.465764 0.132 Uiso 0.724(6) 1 calc R U P K 1
H6C_53 H 0.324770 0.540094 0.504523 0.132 Uiso 0.724(6) 1 calc R U P K 1
C7_53 C 0.4326(4) 0.5823(3) 0.5667(4) 0.090(3) Uani 0.724(6) 1 d D U P K 1
H7A_53 H 0.454854 0.585131 0.589600 0.134 Uiso 0.724(6) 1 calc R U P K 1
H7B_53 H 0.458636 0.588784 0.534941 0.134 Uiso 0.724(6) 1 calc R U P K 1
H7C_53 H 0.387079 0.608625 0.577064 0.134 Uiso 0.724(6) 1 calc R U P K 1
C8_53 C 0.4878(3) 0.4841(4) 0.6256(2) 0.076(2) Uani 0.724(6) 1 d D U P K 1
H8A_53 H 0.491975 0.518784 0.629643 0.114 Uiso 0.724(6) 1 calc R U P K 1
H8B_53 H 0.461707 0.475727 0.656469 0.114 Uiso 0.724(6) 1 calc R U P K 1
H8C_53 H 0.532835 0.457114 0.613882 0.114 Uiso 0.724(6) 1 calc R U P K 1
C9_53 C 0.4578(4) 0.3871(3) 0.5928(3) 0.071(2) Uani 0.724(6) 1 d D U P K 1
H9A_53 H 0.479772 0.387055 0.616500 0.107 Uiso 0.724(6) 1 calc R U P K 1
H9B_53 H 0.417316 0.377661 0.607394 0.107 Uiso 0.724(6) 1 calc R U P K 1
H9C_53 H 0.488990 0.361263 0.565454 0.107 Uiso 0.724(6) 1 calc R U P K 1
C10_53 C 0.3867(4) 0.4206(3) 0.5152(2) 0.072(2) Uani 0.724(6) 1 d D U P K 1
H10A_53 H 0.396994 0.385856 0.527555 0.108 Uiso 0.724(6) 1 calc R U P K 1
H10B_53 H 0.338435 0.435174 0.520104 0.108 Uiso 0.724(6) 1 calc R U P K 1
H10C_53 H 0.412548 0.416780 0.480962 0.108 Uiso 0.724(6) 1 calc R U P K 1


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
Al16 O1_44 1.621(6) . ?
Al16 O1_67 1.64(2) . ?
Al16 O1_12 1.716(10) . ?
Al16 O1_10 1.719(4) . ?
Al16 O1_29 1.720(10) . ?
Al16 O1_23 1.724(7) . ?
Al16 O1_11 1.742(3) . ?
Al16 O1_9 1.764(4) . ?
Al17 O1_30 1.585(7) . ?
Al17 O1_15 1.685(3) . ?
Al17 O1_13 1.702(6) . ?
Al17 O1_20 1.717(3) . ?
Al17 O1_31 1.727(12) . ?
Al17 O1_64 1.736(19) . ?
Al17 O1_24 1.770(6) . ?
Al17 O1_25 1.783(6) . ?
Al17 O1_14 1.805(7) . ?
Al18 O1_38 1.596(15) . ?
Al18 O1_22 1.610(7) . ?
Al18 O1_32 1.635(15) . ?
Al18 O1_63 1.66(2) . ?
Al18 O1_51 1.680(14) . ?
Al18 O1_16 1.718(11) . ?
Al18 O1_33 1.718(17) . ?
Al18 O1_65 1.73(2) . ?
Al18 O1_28 1.733(19) . ?
Al18 O1_17 1.749(7) . ?
Al18 O1_27 1.781(8) . ?
Al18 O1_21 1.803(10) . ?
Al19 O1_8 1.626(7) . ?
Al19 O1_26 1.649(10) . ?
Al19 O1_42 1.665(19) . ?
Al19 O1_5 1.693(4) . ?
Al19 O1_6 1.700(4) . ?
Al19 O1_7 1.751(9) . ?
Al19 O1_46 1.757(7) . ?
Al19 O1_43 1.797(6) . ?
Al20 O1_50 1.667(11) . ?
Al20 O1_37 1.678(11) . ?
Al20 O1_4 1.691(7) . ?
Al20 O1_36 1.697(10) . ?
Al20 O1_35 1.70(2) . ?
Al20 O1_1 1.709(4) . ?
Al20 O1_2 1.711(7) . ?
Al20 O1_62 1.72(2) . ?
Al20 O1_34 1.761(9) . ?
Al20 O1_3 1.781(8) . ?
Al20 O1_61 1.809(10) . ?
In1 Al3 2.7417(11) . ?
In1 Al2 2.7492(12) . ?
In1 Al1 2.7672(14) . ?
Al2 C5_52 2.228(3) . ?
Al2 C1_52 2.232(3) . ?
Al2 C2_52 2.249(4) . ?
Al2 C4_52 2.254(4) . ?
Al2 C3_52 2.265(4) . ?
Al3 C1_40 2.187(4) . ?
Al3 C5_40 2.210(4) . ?
Al3 C2_40 2.217(3) . ?
Al3 C4_40 2.241(4) . ?
Al3 C3_40 2.255(4) . ?
Al1 C4_53 2.167(6) . ?
Al1 C3_53 2.193(5) . ?
Al1 C5_53 2.200(10) . ?
Al1 C2_53 2.223(5) . ?
Al1 C3_49 2.229(12) . ?
Al1 C4_49 2.24(2) . ?
Al1 C1_53 2.237(5) . ?
Al1 C2_49 2.318(12) . ?
Al1 C5_49 2.398(15) . ?
Al1 C1_49 2.432(11) . ?
O1_1 C1_1 1.336(5) . ?
C1_1 C2_1 1.535(7) . ?
C1_1 C4_1 1.543(7) . ?
C1_1 C3_1 1.559(8) . ?
C2_1 F3_1 1.299(7) . ?
C2_1 F2_1 1.331(7) . ?
C2_1 F1_1 1.336(8) . ?
C3_1 F4_1 1.311(7) . ?
C3_1 F5_1 1.333(7) . ?
C3_1 F6_1 1.350(6) . ?
C4_1 F7_1 1.308(9) . ?
C4_1 F8_1 1.343(7) . ?
C4_1 F9_1 1.352(8) . ?
O1_2 C1_2 1.351(7) . ?
C1_2 C3_2 1.543(9) . ?
C1_2 C2_2 1.551(9) . ?
C1_2 C4_2 1.552(8) . ?
C2_2 F3_2 1.325(9) . ?
C2_2 F1_2 1.339(9) . ?
C2_2 F2_2 1.344(8) . ?
C3_2 F4_2 1.319(9) . ?
C3_2 F5_2 1.338(8) . ?
C3_2 F6_2 1.353(7) . ?
C4_2 F9_2 1.328(7) . ?
C4_2 F7_2 1.338(9) . ?
C4_2 F8_2 1.348(9) . ?
O1_3 C1_3 1.357(9) . ?
C1_3 C4_3 1.548(9) . ?
C1_3 C2_3 1.559(10) . ?
C1_3 C3_3 1.561(9) . ?
C2_3 F3_3 1.310(9) . ?
C2_3 F1_3 1.332(9) . ?
C2_3 F2_3 1.340(10) . ?
C3_3 F6_3 1.304(9) . ?
C3_3 F4_3 1.323(9) . ?
C3_3 F5_3 1.340(9) . ?
C4_3 F9_3 1.318(10) . ?
C4_3 F8_3 1.330(9) . ?
C4_3 F7_3 1.346(10) . ?
O1_4 C1_4 1.353(8) . ?
C1_4 C3_4 1.550(9) . ?
C1_4 C4_4 1.559(9) . ?
C1_4 C2_4 1.583(9) . ?
C2_4 F1_4 1.320(9) . ?
C2_4 F3_4 1.328(10) . ?
C2_4 F2_4 1.329(10) . ?
C3_4 F4_4 1.308(9) . ?
C3_4 F5_4 1.333(10) . ?
C3_4 F6_4 1.336(10) . ?
C4_4 F7_4 1.284(10) . ?
C4_4 F9_4 1.302(9) . ?
C4_4 F8_4 1.330(8) . ?
O1_5 C1_5 1.348(5) . ?
C1_5 C2_5 1.540(8) . ?
C1_5 C3_5 1.544(6) . ?
C1_5 C4_5 1.561(7) . ?
C2_5 F1_5 1.299(7) . ?
C2_5 F3_5 1.317(7) . ?
C2_5 F2_5 1.330(8) . ?
C3_5 F6_5 1.310(6) . ?
C3_5 F4_5 1.318(7) . ?
C3_5 F5_5 1.336(7) . ?
C4_5 F9_5 1.314(7) . ?
C4_5 F8_5 1.316(6) . ?
C4_5 F7_5 1.317(7) . ?
O1_6 C1_6 1.354(7) . ?
C1_6 C4_6 1.537(9) . ?
C1_6 C3_6 1.542(8) . ?
C1_6 C2_6 1.555(9) . ?
C2_6 F1_6 1.326(10) . ?
C2_6 F2_6 1.330(9) . ?
C2_6 F3_6 1.334(10) . ?
C3_6 F5_6 1.323(8) . ?
C3_6 F4_6 1.326(8) . ?
C3_6 F6_6 1.342(8) . ?
C4_6 F9_6 1.331(9) . ?
C4_6 F8_6 1.336(8) . ?
C4_6 F7_6 1.341(9) . ?
O1_7 C1_7 1.348(9) . ?
C1_7 C3_7 1.548(9) . ?
C1_7 C2_7 1.551(9) . ?
C1_7 C4_7 1.564(9) . ?
C2_7 F1_7 1.313(11) . ?
C2_7 F3_7 1.328(9) . ?
C2_7 F2_7 1.342(8) . ?
C3_7 F5_7 1.330(9) . ?
C3_7 F4_7 1.330(11) . ?
C3_7 F6_7 1.341(10) . ?
C4_7 F8_7 1.298(8) . ?
C4_7 F9_7 1.324(10) . ?
C4_7 F7_7 1.327(8) . ?
O1_8 C1_8 1.371(10) . ?
C1_8 C3_8 1.526(10) . ?
C1_8 C2_8 1.537(10) . ?
C1_8 C4_8 1.553(10) . ?
C2_8 F2_8 1.315(10) . ?
C2_8 F3_8 1.322(11) . ?
C2_8 F1_8 1.348(11) . ?
C3_8 F6_8 1.321(9) . ?
C3_8 F4_8 1.343(9) . ?
C3_8 F5_8 1.435(11) . ?
C4_8 F9_8 1.305(11) . ?
C4_8 F8_8 1.332(10) . ?
C4_8 F7_8 1.347(11) . ?
O1_9 C1_9 1.365(8) . ?
C1_9 C4_9 1.548(9) . ?
C1_9 C2_9 1.553(9) . ?
C1_9 C3_9 1.561(9) . ?
C2_9 F3_9 1.318(9) . ?
C2_9 F1_9 1.331(10) . ?
C2_9 F2_9 1.335(8) . ?
C3_9 F6_9 1.320(9) . ?
C3_9 F4_9 1.331(10) . ?
C3_9 F5_9 1.342(10) . ?
C4_9 F9_9 1.326(11) . ?
C4_9 F7_9 1.327(10) . ?
C4_9 F8_9 1.368(10) . ?
O1_10 C1_10 1.353(4) . ?
C1_10 C4_10 1.539(6) . ?
C1_10 C3_10 1.552(5) . ?
C1_10 C2_10 1.564(6) . ?
C2_10 F2_10 1.328(5) . ?
C2_10 F3_10 1.332(6) . ?
C2_10 F1_10 1.339(5) . ?
C3_10 F5_10 1.328(6) . ?
C3_10 F6_10 1.335(5) . ?
C3_10 F4_10 1.343(6) . ?
C4_10 F9_10 1.306(5) . ?
C4_10 F8_10 1.345(5) . ?
C4_10 F7_10 1.350(6) . ?
O1_11 C1_11 1.356(5) . ?
C1_11 C3_11 1.531(6) . ?
C1_11 C2_11 1.547(7) . ?
C1_11 C4_11 1.560(7) . ?
C2_11 F3_11 1.317(7) . ?
C2_11 F2_11 1.335(7) . ?
C2_11 F1_11 1.352(8) . ?
C3_11 F4_11 1.315(7) . ?
C3_11 F6_11 1.343(7) . ?
C3_11 F5_11 1.351(8) . ?
C4_11 F9_11 1.284(7) . ?
C4_11 F7_11 1.333(7) . ?
C4_11 F8_11 1.347(7) . ?
O1_12 C1_12 1.354(9) . ?
C1_12 C3_12 1.540(9) . ?
C1_12 C4_12 1.546(9) . ?
C1_12 C2_12 1.546(9) . ?
C2_12 F3_12 1.315(9) . ?
C2_12 F1_12 1.332(9) . ?
C2_12 F2_12 1.348(9) . ?
C3_12 F4_12 1.329(8) . ?
C3_12 F6_12 1.329(9) . ?
C3_12 F5_12 1.341(8) . ?
C4_12 F7_12 1.321(9) . ?
C4_12 F9_12 1.340(8) . ?
C4_12 F8_12 1.344(10) . ?
O1_13 C1_13 1.344(7) . ?
C1_13 C4_13 1.541(7) . ?
C1_13 C2_13 1.547(7) . ?
C1_13 C3_13 1.565(7) . ?
C2_13 F3_13 1.319(7) . ?
C2_13 F1_13 1.330(7) . ?
C2_13 F2_13 1.351(7) . ?
C3_13 F5_13 1.321(7) . ?
C3_13 F6_13 1.334(6) . ?
C3_13 F4_13 1.337(7) . ?
C4_13 F9_13 1.328(6) . ?
C4_13 F7_13 1.336(7) . ?
C4_13 F8_13 1.358(6) . ?
O1_14 C1_14 1.368(8) . ?
C1_14 C4_14 1.531(9) . ?
C1_14 C2_14 1.544(9) . ?
C1_14 C3_14 1.549(9) . ?
C2_14 F3_14 1.289(9) . ?
C2_14 F2_14 1.299(8) . ?
C2_14 F1_14 1.388(10) . ?
C3_14 F4_14 1.297(10) . ?
C3_14 F6_14 1.321(9) . ?
C3_14 F5_14 1.370(10) . ?
C4_14 F9_14 1.234(10) . ?
C4_14 F8_14 1.333(11) . ?
C4_14 F7_14 1.383(10) . ?
O1_15 C1_15 1.346(7) . ?
C1_15 C4_15 1.547(8) . ?
C1_15 C3_15 1.558(7) . ?
C1_15 C2_15 1.561(7) . ?
C2_15 F2_15 1.326(7) . ?
C2_15 F3_15 1.327(7) . ?
C2_15 F1_15 1.327(6) . ?
C3_15 F4_15 1.314(7) . ?
C3_15 F5_15 1.332(7) . ?
C3_15 F6_15 1.334(7) . ?
C4_15 F9_15 1.323(7) . ?
C4_15 F8_15 1.332(7) . ?
C4_15 F7_15 1.333(8) . ?
O1_16 C1_16 1.347(9) . ?
C1_16 C3_16 1.537(9) . ?
C1_16 C4_16 1.558(9) . ?
C1_16 C2_16 1.562(9) . ?
C2_16 F3_16 1.315(8) . ?
C2_16 F2_16 1.340(8) . ?
C2_16 F1_16 1.348(9) . ?
C3_16 F4_16 1.320(9) . ?
C3_16 F6_16 1.337(9) . ?
C3_16 F5_16 1.372(9) . ?
C4_16 F9_16 1.319(9) . ?
C4_16 F8_16 1.321(8) . ?
C4_16 F7_16 1.363(9) . ?
O1_17 C1_17 1.317(7) . ?
C1_17 C2_17 1.540(8) . ?
C1_17 C4_17 1.566(8) . ?
C1_17 C3_17 1.572(9) . ?
C2_17 F3_17 1.319(8) . ?
C2_17 F1_17 1.334(8) . ?
C2_17 F2_17 1.339(7) . ?
C3_17 F5_17 1.295(9) . ?
C3_17 F6_17 1.329(8) . ?
C3_17 F4_17 1.380(9) . ?
C4_17 F8_17 1.289(8) . ?
C4_17 F7_17 1.334(8) . ?
C4_17 F9_17 1.378(8) . ?
C1_18 F1_18 1.346(6) . ?
C1_18 C6_18 1.363(7) . ?
C1_18 C2_18 1.375(6) . ?
C2_18 F2_18 1.345(6) . ?
C2_18 C3_18 1.367(7) . ?
C3_18 C4_18 1.382(7) . ?
C3_18 H3_18 0.9500 . ?
C4_18 C5_18 1.372(7) . ?
C4_18 H4_18 0.9500 . ?
C5_18 C6_18 1.373(7) . ?
C5_18 H5_18 0.9500 . ?
C6_18 H6_18 0.9500 . ?
O1_20 C1_20 1.345(7) . ?
C1_20 C4_20 1.519(9) . ?
C1_20 C3_20 1.548(9) . ?
C1_20 C2_20 1.578(9) . ?
C2_20 F3_20 1.287(9) . ?
C2_20 F2_20 1.342(8) . ?
C2_20 F1_20 1.387(9) . ?
C3_20 F4_20 1.321(8) . ?
C3_20 F6_20 1.353(8) . ?
C3_20 F5_20 1.379(9) . ?
C4_20 F9_20 1.277(8) . ?
C4_20 F8_20 1.330(7) . ?
C4_20 F7_20 1.388(10) . ?
O1_23 C1_23 1.358(10) . ?
C1_23 C3_23 1.543(11) . ?
C1_23 C2_23 1.545(11) . ?
C1_23 C4_23 1.551(11) . ?
C2_23 F1_23 1.312(11) . ?
C2_23 F3_23 1.313(11) . ?
C2_23 F2_23 1.328(11) . ?
C3_23 F5_23 1.330(12) . ?
C3_23 F6_23 1.336(12) . ?
C3_23 F4_23 1.336(11) . ?
C4_23 F9_23 1.313(11) . ?
C4_23 F8_23 1.319(11) . ?
C4_23 F7_23 1.324(11) . ?
O1_24 C1_24 1.362(10) . ?
C1_24 C4_24 1.546(11) . ?
C1_24 C2_24 1.552(10) . ?
C1_24 C3_24 1.559(11) . ?
C2_24 F3_24 1.320(10) . ?
C2_24 F2_24 1.330(9) . ?
C2_24 F1_24 1.332(11) . ?
C3_24 F5_24 1.332(11) . ?
C3_24 F4_24 1.334(10) . ?
C3_24 F6_24 1.341(9) . ?
C4_24 F7_24 1.316(10) . ?
C4_24 F9_24 1.319(10) . ?
C4_24 F8_24 1.351(9) . ?
O1_25 C1_25 1.356(10) . ?
C1_25 C3_25 1.538(10) . ?
C1_25 C4_25 1.551(11) . ?
C1_25 C2_25 1.554(11) . ?
C2_25 F3_25 1.313(11) . ?
C2_25 F1_25 1.323(10) . ?
C2_25 F2_25 1.342(10) . ?
C3_25 F6_25 1.258(10) . ?
C3_25 F5_25 1.278(12) . ?
C3_25 F4_25 1.325(10) . ?
C4_25 F8_25 1.286(10) . ?
C4_25 F9_25 1.292(11) . ?
C4_25 F7_25 1.385(11) . ?
O1_26 C1_26 1.345(10) . ?
C1_26 C2_26 1.538(10) . ?
C1_26 C3_26 1.561(10) . ?
C1_26 C4_26 1.563(10) . ?
C2_26 F3_26 1.336(11) . ?
C2_26 F2_26 1.336(10) . ?
C2_26 F1_26 1.345(11) . ?
C3_26 F4_26 1.308(10) . ?
C3_26 F5_26 1.328(9) . ?
C3_26 F6_26 1.340(11) . ?
C4_26 F8_26 1.308(9) . ?
C4_26 F7_26 1.330(11) . ?
C4_26 F9_26 1.349(11) . ?
O1_29 C1_29 1.375(10) . ?
C1_29 C3_29 1.547(10) . ?
C1_29 C4_29 1.553(10) . ?
C1_29 C2_29 1.564(10) . ?
C2_29 F1_29 1.303(11) . ?
C2_29 F3_29 1.327(11) . ?
C2_29 F2_29 1.328(11) . ?
C3_29 F4_29 1.317(9) . ?
C3_29 F5_29 1.339(9) . ?
C3_29 F6_29 1.342(11) . ?
C4_29 F7_29 1.299(10) . ?
C4_29 F8_29 1.328(10) . ?
C4_29 F9_29 1.354(9) . ?
O1_30 C1_30 1.353(10) . ?
C1_30 C2_30 1.535(11) . ?
C1_30 C4_30 1.545(11) . ?
C1_30 C3_30 1.550(11) . ?
C2_30 F3_30 1.270(12) . ?
C2_30 F1_30 1.276(11) . ?
C2_30 F2_30 1.355(11) . ?
C3_30 F6_30 1.308(10) . ?
C3_30 F5_30 1.315(11) . ?
C3_30 F4_30 1.327(11) . ?
C4_30 F9_30 1.301(12) . ?
C4_30 F7_30 1.333(11) . ?
C4_30 F8_30 1.341(11) . ?
O1_31 C1_31 1.349(11) . ?
C1_31 C3_31 1.539(10) . ?
C1_31 C2_31 1.547(11) . ?
C1_31 C4_31 1.549(11) . ?
C2_31 F3_31 1.310(11) . ?
C2_31 F2_31 1.325(11) . ?
C2_31 F1_31 1.337(12) . ?
C3_31 F4_31 1.294(11) . ?
C3_31 F6_31 1.321(11) . ?
C3_31 F5_31 1.343(11) . ?
C4_31 F9_31 1.318(11) . ?
C4_31 F7_31 1.324(12) . ?
C4_31 F8_31 1.326(11) . ?
O1_33 C1_33 1.344(12) . ?
C1_33 C2_33 1.545(11) . ?
C1_33 C3_33 1.551(11) . ?
C1_33 C4_33 1.555(11) . ?
C2_33 F2_33 1.287(11) . ?
C2_33 F3_33 1.340(11) . ?
C2_33 F1_33 1.395(12) . ?
C3_33 F4_33 1.325(11) . ?
C3_33 F6_33 1.327(11) . ?
C3_33 F5_33 1.358(12) . ?
C4_33 F7_33 1.340(12) . ?
C4_33 F8_33 1.343(11) . ?
C4_33 F9_33 1.347(12) . ?
O1_34 C1_34 1.303(11) . ?
C1_34 C4_34 1.531(11) . ?
C1_34 C3_34 1.560(11) . ?
C1_34 C2_34 1.564(11) . ?
C2_34 F3_34 1.308(11) . ?
C2_34 F2_34 1.312(12) . ?
C2_34 F1_34 1.360(11) . ?
C3_34 F6_34 1.295(11) . ?
C3_34 F5_34 1.328(11) . ?
C3_34 F4_34 1.337(12) . ?
C4_34 F9_34 1.318(12) . ?
C4_34 F8_34 1.327(11) . ?
C4_34 F7_34 1.339(11) . ?
O1_35 C1_35 1.361(13) . ?
C1_35 C3_35 1.542(12) . ?
C1_35 C4_35 1.546(12) . ?
C1_35 C2_35 1.551(12) . ?
C2_35 F3_35 1.320(12) . ?
C2_35 F1_35 1.325(13) . ?
C2_35 F2_35 1.329(13) . ?
C3_35 F5_35 1.323(13) . ?
C3_35 F4_35 1.323(13) . ?
C3_35 F6_35 1.335(12) . ?
C4_35 F9_35 1.323(13) . ?
C4_35 F8_35 1.337(12) . ?
C4_35 F7_35 1.344(13) . ?
O1_27 C1_27 1.325(9) . ?
C1_27 C2_27 1.531(10) . ?
C1_27 C4_27 1.546(10) . ?
C1_27 C3_27 1.559(10) . ?
C2_27 F3_27 1.313(11) . ?
C2_27 F2_27 1.314(10) . ?
C2_27 F1_27 1.323(10) . ?
C3_27 F6_27 1.280(10) . ?
C3_27 F4_27 1.312(11) . ?
C3_27 F5_27 1.336(11) . ?
C4_27 F9_27 1.298(11) . ?
C4_27 F8_27 1.326(10) . ?
C4_27 F7_27 1.344(11) . ?
O1_36 C1_36 1.351(10) . ?
C1_36 C3_36 1.546(11) . ?
C1_36 C2_36 1.547(10) . ?
C1_36 C4_36 1.548(10) . ?
C2_36 F2_36 1.318(11) . ?
C2_36 F3_36 1.329(10) . ?
C2_36 F1_36 1.338(10) . ?
C3_36 F5_36 1.305(11) . ?
C3_36 F4_36 1.326(11) . ?
C3_36 F6_36 1.339(11) . ?
C4_36 F7_36 1.312(10) . ?
C4_36 F8_36 1.330(11) . ?
C4_36 F9_36 1.332(11) . ?
O1_37 C1_37 1.348(12) . ?
C1_37 C2_37 1.549(12) . ?
C1_37 C4_37 1.550(12) . ?
C1_37 C3_37 1.550(12) . ?
C2_37 F1_37 1.324(12) . ?
C2_37 F3_37 1.327(12) . ?
C2_37 F2_37 1.346(12) . ?
C3_37 F5_37 1.319(13) . ?
C3_37 F4_37 1.329(12) . ?
C3_37 F6_37 1.348(13) . ?
C4_37 F8_37 1.338(12) . ?
C4_37 F9_37 1.342(12) . ?
C4_37 F7_37 1.345(12) . ?
O1_41 C1_41 1.354(12) . ?
C1_41 C2_41 1.536(12) . ?
C1_41 C3_41 1.540(12) . ?
C1_41 C4_41 1.551(12) . ?
C2_41 F2_41 1.322(12) . ?
C2_41 F3_41 1.326(12) . ?
C2_41 F1_41 1.334(12) . ?
C3_41 F5_41 1.328(12) . ?
C3_41 F4_41 1.340(12) . ?
C3_41 F6_41 1.341(12) . ?
C4_41 F7_41 1.282(13) . ?
C4_41 F8_41 1.307(12) . ?
C4_41 F9_41 1.322(12) . ?
O1_42 C1_42 1.337(13) . ?
C1_42 C4_42 1.540(12) . ?
C1_42 C3_42 1.544(12) . ?
C1_42 C2_42 1.560(12) . ?
C2_42 F1_42 1.311(13) . ?
C2_42 F2_42 1.320(13) . ?
C2_42 F3_42 1.321(13) . ?
C3_42 F4_42 1.327(13) . ?
C3_42 F6_42 1.340(13) . ?
C3_42 F5_42 1.354(13) . ?
C4_42 F9_42 1.333(13) . ?
C4_42 F8_42 1.335(13) . ?
C4_42 F7_42 1.340(13) . ?
O1_43 C1_43 1.347(9) . ?
C1_43 C4_43 1.534(10) . ?
C1_43 C2_43 1.545(10) . ?
C1_43 C3_43 1.583(10) . ?
C2_43 F3_43 1.325(10) . ?
C2_43 F2_43 1.331(9) . ?
C2_43 F1_43 1.339(10) . ?
C3_43 F6_43 1.324(9) . ?
C3_43 F4_43 1.334(10) . ?
C3_43 F5_43 1.359(10) . ?
C4_43 F9_43 1.334(10) . ?
C4_43 F8_43 1.358(9) . ?
C4_43 F7_43 1.356(10) . ?
O1_44 C1_44 1.349(9) . ?
C1_44 C2_44 1.534(10) . ?
C1_44 C3_44 1.534(10) . ?
C1_44 C4_44 1.558(10) . ?
C2_44 F2_44 1.312(10) . ?
C2_44 F3_44 1.317(10) . ?
C2_44 F1_44 1.320(9) . ?
C3_44 F4_44 1.310(10) . ?
C3_44 F6_44 1.330(9) . ?
C3_44 F5_44 1.341(11) . ?
C4_44 F8_44 1.315(11) . ?
C4_44 F9_44 1.328(11) . ?
C4_44 F7_44 1.343(11) . ?
O1_46 C1_46 1.363(10) . ?
C1_46 C2_46 1.541(11) . ?
C1_46 C4_46 1.551(11) . ?
C1_46 C3_46 1.557(11) . ?
C2_46 F2_46 1.337(11) . ?
C2_46 F1_46 1.338(12) . ?
C2_46 F3_46 1.338(11) . ?
C3_46 F5_46 1.323(10) . ?
C3_46 F4_46 1.328(10) . ?
C3_46 F6_46 1.342(11) . ?
C4_46 F7_46 1.324(12) . ?
C4_46 F8_46 1.336(11) . ?
C4_46 F9_46 1.343(11) . ?
O1_61 C1_61 1.356(12) . ?
C1_61 C4_61 1.546(12) . ?
C1_61 C3_61 1.552(12) . ?
C1_61 C2_61 1.554(12) . ?
C2_61 F3_61 1.324(13) . ?
C2_61 F2_61 1.332(12) . ?
C2_61 F1_61 1.333(12) . ?
C3_61 F6_61 1.325(12) . ?
C3_61 F5_61 1.325(13) . ?
C3_61 F4_61 1.334(12) . ?
C4_61 F9_61 1.336(12) . ?
C4_61 F8_61 1.337(12) . ?
C4_61 F7_61 1.338(13) . ?
O1_62 C1_62 1.335(13) . ?
C1_62 C4_62 1.547(12) . ?
C1_62 C2_62 1.551(12) . ?
C1_62 C3_62 1.559(12) . ?
C2_62 F3_62 1.314(12) . ?
C2_62 F1_62 1.317(13) . ?
C2_62 F2_62 1.392(14) . ?
C3_62 F6_62 1.310(12) . ?
C3_62 F5_62 1.316(13) . ?
C3_62 F4_62 1.332(13) . ?
C4_62 F7_62 1.307(13) . ?
C4_62 F8_62 1.330(12) . ?
C4_62 F9_62 1.344(13) . ?
O1_63 C1_63 1.326(13) . ?
C1_63 C4_63 1.541(12) . ?
C1_63 C3_63 1.549(12) . ?
C1_63 C2_63 1.567(12) . ?
C2_63 F2_63 1.301(13) . ?
C2_63 F3_63 1.323(13) . ?
C2_63 F1_63 1.344(13) . ?
C3_63 F4_63 1.301(12) . ?
C3_63 F5_63 1.343(13) . ?
C3_63 F6_63 1.364(13) . ?
C4_63 F8_63 1.302(13) . ?
C4_63 F9_63 1.345(13) . ?
C4_63 F7_63 1.345(13) . ?
O1_64 C1_64 1.335(12) . ?
C1_64 C2_64 1.538(12) . ?
C1_64 C3_64 1.541(12) . ?
C1_64 C4_64 1.584(12) . ?
C2_64 F3_64 1.320(12) . ?
C2_64 F2_64 1.344(13) . ?
C2_64 F1_64 1.352(12) . ?
C3_64 F4_64 1.325(12) . ?
C3_64 F5_64 1.338(13) . ?
C3_64 F6_64 1.394(13) . ?
C4_64 F8_64 1.256(12) . ?
C4_64 F7_64 1.332(12) . ?
C4_64 F9_64 1.350(12) . ?
O1_65 C1_65 1.345(13) . ?
C1_65 C3_65 1.546(12) . ?
C1_65 C2_65 1.550(12) . ?
C1_65 C4_65 1.565(12) . ?
C2_65 F2_65 1.329(13) . ?
C2_65 F3_65 1.331(13) . ?
C2_65 F1_65 1.340(13) . ?
C3_65 F5_65 1.326(13) . ?
C3_65 F6_65 1.331(13) . ?
C3_65 F4_65 1.336(12) . ?
C4_65 F7_65 1.314(12) . ?
C4_65 F8_65 1.327(12) . ?
C4_65 F9_65 1.329(13) . ?
C1_19 C6_19 1.328(9) . ?
C1_19 F1_19 1.341(9) . ?
C1_19 C2_19 1.396(10) . ?
C2_19 F2_19 1.330(9) . ?
C2_19 C3_19 1.370(10) . ?
C3_19 C4_19 1.363(10) . ?
C3_19 H3_19 0.9500 . ?
C4_19 C5_19 1.367(9) . ?
C4_19 H4_19 0.9500 . ?
C5_19 C6_19 1.365(9) . ?
C5_19 H5_19 0.9500 . ?
C6_19 H6_19 0.9500 . ?
O1_67 C1_67 1.343(13) . ?
C1_67 C2_67 1.541(12) . ?
C1_67 C4_67 1.542(12) . ?
C1_67 C3_67 1.558(13) . ?
C2_67 F3_67 1.322(13) . ?
C2_67 F1_67 1.330(13) . ?
C2_67 F2_67 1.347(13) . ?
C3_67 F6_67 1.313(13) . ?
C3_67 F5_67 1.320(13) . ?
C3_67 F4_67 1.324(13) . ?
C4_67 F9_67 1.319(13) . ?
C4_67 F7_67 1.329(13) . ?
C4_67 F8_67 1.340(13) . ?
O1_38 C1_38 1.367(12) . ?
C1_38 C2_38 1.549(11) . ?
C1_38 C4_38 1.555(12) . ?
C1_38 C3_38 1.566(11) . ?
C2_38 F2_38 1.331(12) . ?
C2_38 F1_38 1.331(13) . ?
C2_38 F3_38 1.338(12) . ?
C3_38 F6_38 1.319(12) . ?
C3_38 F5_38 1.342(13) . ?
C3_38 F4_38 1.392(12) . ?
C4_38 F8_38 1.281(12) . ?
C4_38 F7_38 1.329(12) . ?
C4_38 F9_38 1.354(12) . ?
O1_21 C1_21 1.377(10) . ?
C1_21 C3_21 1.530(9) . ?
C1_21 C4_21 1.549(9) . ?
C1_21 C2_21 1.561(9) . ?
C2_21 F2_21 1.319(9) . ?
C2_21 F3_21 1.332(10) . ?
C2_21 F1_21 1.357(10) . ?
C3_21 F5_21 1.327(9) . ?
C3_21 F4_21 1.337(8) . ?
C3_21 F6_21 1.345(8) . ?
C4_21 F9_21 1.304(10) . ?
C4_21 F7_21 1.322(9) . ?
C4_21 F8_21 1.355(9) . ?
O1_28 C1_28 1.340(12) . ?
C1_28 C4_28 1.535(11) . ?
C1_28 C2_28 1.558(11) . ?
C1_28 C3_28 1.562(11) . ?
C2_28 F1_28 1.315(12) . ?
C2_28 F3_28 1.323(12) . ?
C2_28 F2_28 1.333(12) . ?
C3_28 F5_28 1.318(12) . ?
C3_28 F6_28 1.344(12) . ?
C3_28 F4_28 1.347(12) . ?
C4_28 F7_28 1.332(12) . ?
C4_28 F9_28 1.333(11) . ?
C4_28 F8_28 1.337(11) . ?
In1_45 Al3_45 2.7396(15) . ?
In1_45 Al1_45 2.7575(13) . ?
In1_45 Al2_45 2.7635(13) . ?
Al2_45 C1B_45 2.221(4) . ?
Al2_45 C5B_45 2.227(3) . ?
Al2_45 C4B_45 2.243(3) . ?
Al2_45 C2B_45 2.244(4) . ?
Al2_45 C3B_45 2.255(3) . ?
Al3_45 C1C_45 2.226(3) . ?
Al3_45 C5C_45 2.228(3) . ?
Al3_45 C2C_45 2.229(3) . ?
Al3_45 C4C_45 2.241(3) . ?
Al3_45 C3C_45 2.251(4) . ?
Al1_45 C3A_45 2.204(3) . ?
Al1_45 C2A_45 2.221(3) . ?
Al1_45 C4A_45 2.221(3) . ?
Al1_45 C5A_45 2.240(3) . ?
Al1_45 C1A_45 2.243(3) . ?
C1A_45 C2A_45 1.424(4) . ?
C1A_45 C5A_45 1.428(4) . ?
C1A_45 C6A_45 1.504(5) . ?
C2A_45 C3A_45 1.429(5) . ?
C2A_45 C7A_45 1.505(4) . ?
C3A_45 C4A_45 1.437(4) . ?
C3A_45 C8A_45 1.493(5) . ?
C4A_45 C5A_45 1.418(4) . ?
C4A_45 C9A_45 1.502(4) . ?
C5A_45 C10A_45 1.504(4) . ?
C10A_45 H10A_45 0.9800 . ?
C10A_45 H10B_45 0.9800 . ?
C10A_45 H10C_45 0.9800 . ?
C9A_45 H9AA_45 0.9800 . ?
C9A_45 H9AB_45 0.9800 . ?
C9A_45 H9AC_45 0.9800 . ?
C8A_45 H8AA_45 0.9800 . ?
C8A_45 H8AB_45 0.9800 . ?
C8A_45 H8AC_45 0.9800 . ?
C7A_45 H7AA_45 0.9800 . ?
C7A_45 H7AB_45 0.9800 . ?
C7A_45 H7AC_45 0.9800 . ?
C6A_45 H6AA_45 0.9800 . ?
C6A_45 H6AB_45 0.9800 . ?
C6A_45 H6AC_45 0.9800 . ?
C1B_45 C5B_45 1.419(5) . ?
C1B_45 C2B_45 1.419(5) . ?
C1B_45 C6B_45 1.505(5) . ?
C2B_45 C3B_45 1.417(5) . ?
C2B_45 C7B_45 1.513(5) . ?
C3B_45 C4B_45 1.422(4) . ?
C3B_45 C8B_45 1.499(5) . ?
C4B_45 C5B_45 1.420(4) . ?
C4B_45 C9B_45 1.501(4) . ?
C5B_45 C10B_45 1.508(5) . ?
C10B_45 H10D_45 0.9800 . ?
C10B_45 H10E_45 0.9800 . ?
C10B_45 H10F_45 0.9800 . ?
C9B_45 H9BA_45 0.9800 . ?
C9B_45 H9BB_45 0.9800 . ?
C9B_45 H9BC_45 0.9800 . ?
C8B_45 H8BA_45 0.9800 . ?
C8B_45 H8BB_45 0.9800 . ?
C8B_45 H8BC_45 0.9800 . ?
C7B_45 H7BA_45 0.9800 . ?
C7B_45 H7BB_45 0.9800 . ?
C7B_45 H7BC_45 0.9800 . ?
C6B_45 H6BA_45 0.9800 . ?
C6B_45 H6BB_45 0.9800 . ?
C6B_45 H6BC_45 0.9800 . ?
C1C_45 C2C_45 1.420(4) . ?
C1C_45 C5C_45 1.431(4) . ?
C1C_45 C6C_45 1.495(5) . ?
C2C_45 C3C_45 1.403(5) . ?
C2C_45 C7C_45 1.514(5) . ?
C3C_45 C4C_45 1.409(5) . ?
C3C_45 C8C_45 1.508(5) . ?
C4C_45 C5C_45 1.430(5) . ?
C4C_45 C9C_45 1.507(5) . ?
C5C_45 C10C_45 1.496(5) . ?
C10C_45 H10G_45 0.9800 . ?
C10C_45 H10H_45 0.9800 . ?
C10C_45 H10I_45 0.9800 . ?
C9C_45 H9CA_45 0.9800 . ?
C9C_45 H9CB_45 0.9800 . ?
C9C_45 H9CC_45 0.9800 . ?
C8C_45 H8CA_45 0.9800 . ?
C8C_45 H8CB_45 0.9800 . ?
C8C_45 H8CC_45 0.9800 . ?
C7C_45 H7CA_45 0.9800 . ?
C7C_45 H7CB_45 0.9800 . ?
C7C_45 H7CC_45 0.9800 . ?
C6C_45 H6CA_45 0.9800 . ?
C6C_45 H6CB_45 0.9800 . ?
C6C_45 H6CC_45 0.9800 . ?
In1_66 Al1_66 2.7322(19) . ?
In1_66 Al3_66 2.7411(19) . ?
In1_66 Al2_66 2.7500(14) . ?
Al2_66 C5B_66 2.214(3) . ?
Al2_66 C1B_66 2.220(3) . ?
Al2_66 C2B_66 2.232(3) . ?
Al2_66 C4B_66 2.238(3) . ?
Al2_66 C3B_66 2.246(3) . ?
Al3_66 C1C_66 2.199(3) . ?
Al3_66 C2C_66 2.203(4) . ?
Al3_66 C5C_66 2.224(3) . ?
Al3_66 C3C_66 2.237(3) . ?
Al3_66 C4C_66 2.242(3) . ?
Al1_66 C2A_66 2.218(4) . ?
Al1_66 C1A_66 2.224(4) . ?
Al1_66 C3A_66 2.231(3) . ?
Al1_66 C5A_66 2.247(4) . ?
Al1_66 C4A_66 2.248(4) . ?
C1A_66 C5A_66 1.426(6) . ?
C1A_66 C2A_66 1.436(5) . ?
C1A_66 C6A_66 1.502(6) . ?
C2A_66 C3A_66 1.414(5) . ?
C2A_66 C7A_66 1.503(5) . ?
C3A_66 C4A_66 1.421(5) . ?
C3A_66 C8A_66 1.506(5) . ?
C4A_66 C5A_66 1.405(5) . ?
C4A_66 C9A_66 1.500(6) . ?
C5A_66 C10A_66 1.511(5) . ?
C10A_66 H10A_66 0.9800 . ?
C10A_66 H10B_66 0.9800 . ?
C10A_66 H10C_66 0.9800 . ?
C9A_66 H9AA_66 0.9800 . ?
C9A_66 H9AB_66 0.9800 . ?
C9A_66 H9AC_66 0.9800 . ?
C8A_66 H8AA_66 0.9800 . ?
C8A_66 H8AB_66 0.9800 . ?
C8A_66 H8AC_66 0.9800 . ?
C7A_66 H7AA_66 0.9800 . ?
C7A_66 H7AB_66 0.9800 . ?
C7A_66 H7AC_66 0.9800 . ?
C6A_66 H6AA_66 0.9800 . ?
C6A_66 H6AB_66 0.9800 . ?
C6A_66 H6AC_66 0.9800 . ?
C1B_66 C2B_66 1.415(5) . ?
C1B_66 C5B_66 1.427(5) . ?
C1B_66 C6B_66 1.506(5) . ?
C2B_66 C3B_66 1.413(5) . ?
C2B_66 C7B_66 1.507(5) . ?
C3B_66 C4B_66 1.425(5) . ?
C3B_66 C8B_66 1.498(5) . ?
C4B_66 C5B_66 1.424(5) . ?
C4B_66 C9B_66 1.502(5) . ?
C5B_66 C10B_66 1.503(5) . ?
C10B_66 H10D_66 0.9800 . ?
C10B_66 H10E_66 0.9800 . ?
C10B_66 H10F_66 0.9800 . ?
C9B_66 H9BA_66 0.9800 . ?
C9B_66 H9BB_66 0.9800 . ?
C9B_66 H9BC_66 0.9800 . ?
C8B_66 H8BA_66 0.9800 . ?
C8B_66 H8BB_66 0.9800 . ?
C8B_66 H8BC_66 0.9800 . ?
C7B_66 H7BA_66 0.9800 . ?
C7B_66 H7BB_66 0.9800 . ?
C7B_66 H7BC_66 0.9800 . ?
C6B_66 H6BA_66 0.9800 . ?
C6B_66 H6BB_66 0.9800 . ?
C6B_66 H6BC_66 0.9800 . ?
C1C_66 C5C_66 1.424(4) . ?
C1C_66 C2C_66 1.436(4) . ?
C1C_66 C6C_66 1.501(5) . ?
C2C_66 C3C_66 1.424(5) . ?
C2C_66 C7C_66 1.507(5) . ?
C3C_66 C4C_66 1.422(5) . ?
C3C_66 C8C_66 1.506(5) . ?
C4C_66 C5C_66 1.426(4) . ?
C4C_66 C9C_66 1.504(5) . ?
C5C_66 C10C_66 1.503(4) . ?
C10C_66 H10G_66 0.9800 . ?
C10C_66 H10H_66 0.9800 . ?
C10C_66 H10I_66 0.9800 . ?
C9C_66 H9CA_66 0.9800 . ?
C9C_66 H9CB_66 0.9800 . ?
C9C_66 H9CC_66 0.9800 . ?
C8C_66 H8CA_66 0.9800 . ?
C8C_66 H8CB_66 0.9800 . ?
C8C_66 H8CC_66 0.9800 . ?
C7C_66 H7CA_66 0.9800 . ?
C7C_66 H7CB_66 0.9800 . ?
C7C_66 H7CC_66 0.9800 . ?
C6C_66 H6CA_66 0.9800 . ?
C6C_66 H6CB_66 0.9800 . ?
C6C_66 H6CC_66 0.9800 . ?
In1_68 Al3_68 2.7318(12) . ?
In1_68 Al2_68 2.7351(15) . ?
In1_68 Al1_68 2.7396(13) . ?
Al2_68 C5B_68 2.199(5) . ?
Al2_68 C4B_68 2.207(5) . ?
Al2_68 C3B_68 2.209(5) . ?
Al2_68 C1B_68 2.210(5) . ?
Al2_68 C2B_68 2.225(5) . ?
Al3_68 C1C_68 2.207(4) . ?
Al3_68 C2C_68 2.212(4) . ?
Al3_68 C5C_68 2.232(4) . ?
Al3_68 C3C_68 2.233(4) . ?
Al3_68 C4C_68 2.240(3) . ?
Al1_68 C1A_68 2.220(4) . ?
Al1_68 C2A_68 2.222(4) . ?
Al1_68 C4A_68 2.233(4) . ?
Al1_68 C5A_68 2.233(4) . ?
Al1_68 C3A_68 2.239(4) . ?
C1A_68 C2A_68 1.425(7) . ?
C1A_68 C5A_68 1.430(6) . ?
C1A_68 C6A_68 1.499(6) . ?
C2A_68 C3A_68 1.425(6) . ?
C2A_68 C7A_68 1.506(7) . ?
C3A_68 C4A_68 1.421(7) . ?
C3A_68 C8A_68 1.502(7) . ?
C4A_68 C5A_68 1.423(7) . ?
C4A_68 C9A_68 1.504(6) . ?
C5A_68 C10A_68 1.502(7) . ?
C10A_68 H10A_68 0.9800 . ?
C10A_68 H10B_68 0.9800 . ?
C10A_68 H10C_68 0.9800 . ?
C9A_68 H9AA_68 0.9800 . ?
C9A_68 H9AB_68 0.9800 . ?
C9A_68 H9AC_68 0.9800 . ?
C8A_68 H8AA_68 0.9800 . ?
C8A_68 H8AB_68 0.9800 . ?
C8A_68 H8AC_68 0.9800 . ?
C7A_68 H7AA_68 0.9800 . ?
C7A_68 H7AB_68 0.9800 . ?
C7A_68 H7AC_68 0.9800 . ?
C6A_68 H6AA_68 0.9800 . ?
C6A_68 H6AB_68 0.9800 . ?
C6A_68 H6AC_68 0.9800 . ?
C1B_68 C2B_68 1.401(6) . ?
C1B_68 C5B_68 1.411(7) . ?
C1B_68 C6B_68 1.518(7) . ?
C2B_68 C3B_68 1.409(7) . ?
C2B_68 C7B_68 1.509(7) . ?
C3B_68 C4B_68 1.438(8) . ?
C3B_68 C8B_68 1.504(7) . ?
C4B_68 C5B_68 1.432(7) . ?
C4B_68 C9B_68 1.506(8) . ?
C5B_68 C10B_68 1.505(7) . ?
C10B_68 H10D_68 0.9800 . ?
C10B_68 H10E_68 0.9800 . ?
C10B_68 H10F_68 0.9800 . ?
C9B_68 H9BA_68 0.9800 . ?
C9B_68 H9BB_68 0.9800 . ?
C9B_68 H9BC_68 0.9800 . ?
C8B_68 H8BA_68 0.9800 . ?
C8B_68 H8BB_68 0.9800 . ?
C8B_68 H8BC_68 0.9800 . ?
C7B_68 H7BA_68 0.9800 . ?
C7B_68 H7BB_68 0.9800 . ?
C7B_68 H7BC_68 0.9800 . ?
C6B_68 H6BA_68 0.9800 . ?
C6B_68 H6BB_68 0.9800 . ?
C6B_68 H6BC_68 0.9800 . ?
C1C_68 C2C_68 1.422(6) . ?
C1C_68 C5C_68 1.439(6) . ?
C1C_68 C6C_68 1.490(6) . ?
C2C_68 C3C_68 1.410(5) . ?
C2C_68 C7C_68 1.519(6) . ?
C3C_68 C4C_68 1.416(5) . ?
C3C_68 C8C_68 1.508(5) . ?
C4C_68 C5C_68 1.410(5) . ?
C4C_68 C9C_68 1.495(5) . ?
C5C_68 C10C_68 1.501(6) . ?
C10C_68 H10G_68 0.9800 . ?
C10C_68 H10H_68 0.9800 . ?
C10C_68 H10I_68 0.9800 . ?
C9C_68 H9CA_68 0.9800 . ?
C9C_68 H9CB_68 0.9800 . ?
C9C_68 H9CC_68 0.9800 . ?
C8C_68 H8CA_68 0.9800 . ?
C8C_68 H8CB_68 0.9800 . ?
C8C_68 H8CC_68 0.9800 . ?
C7C_68 H7CA_68 0.9800 . ?
C7C_68 H7CB_68 0.9800 . ?
C7C_68 H7CC_68 0.9800 . ?
C6C_68 H6CA_68 0.9800 . ?
C6C_68 H6CB_68 0.9800 . ?
C6C_68 H6CC_68 0.9800 . ?
In1_69 Al1_69 2.7317(11) . ?
In1_69 Al2_69 2.7553(13) . ?
In1_69 Al3_69 2.7616(13) . ?
Al2_69 C5B_69 2.193(4) . ?
Al2_69 C4B_69 2.220(4) . ?
Al2_69 C1B_69 2.220(4) . ?
Al2_69 C2B_69 2.233(4) . ?
Al2_69 C3B_69 2.243(4) . ?
Al3_69 C2C_69 2.222(4) . ?
Al3_69 C1C_69 2.224(4) . ?
Al3_69 C5C_69 2.233(4) . ?
Al3_69 C3C_69 2.236(4) . ?
Al3_69 C4C_69 2.239(4) . ?
Al1_69 C1A_69 2.223(3) . ?
Al1_69 C2A_69 2.224(3) . ?
Al1_69 C3A_69 2.235(3) . ?
Al1_69 C5A_69 2.235(4) . ?
Al1_69 C4A_69 2.249(3) . ?
C1A_69 C2A_69 1.418(5) . ?
C1A_69 C5A_69 1.436(6) . ?
C1A_69 C6A_69 1.502(6) . ?
C2A_69 C3A_69 1.407(5) . ?
C2A_69 C7A_69 1.509(5) . ?
C3A_69 C4A_69 1.402(5) . ?
C3A_69 C8A_69 1.510(5) . ?
C4A_69 C5A_69 1.408(6) . ?
C4A_69 C9A_69 1.507(6) . ?
C5A_69 C10A_69 1.513(6) . ?
C10A_69 H10A_69 0.9800 . ?
C10A_69 H10B_69 0.9800 . ?
C10A_69 H10C_69 0.9800 . ?
C9A_69 H9AA_69 0.9800 . ?
C9A_69 H9AB_69 0.9800 . ?
C9A_69 H9AC_69 0.9800 . ?
C8A_69 H8AA_69 0.9800 . ?
C8A_69 H8AB_69 0.9800 . ?
C8A_69 H8AC_69 0.9800 . ?
C7A_69 H7AA_69 0.9800 . ?
C7A_69 H7AB_69 0.9800 . ?
C7A_69 H7AC_69 0.9800 . ?
C6A_69 H6AA_69 0.9800 . ?
C6A_69 H6AB_69 0.9800 . ?
C6A_69 H6AC_69 0.9800 . ?
C1B_69 C5B_69 1.408(6) . ?
C1B_69 C2B_69 1.423(5) . ?
C1B_69 C6B_69 1.518(6) . ?
C2B_69 C3B_69 1.407(6) . ?
C2B_69 C7B_69 1.504(6) . ?
C3B_69 C4B_69 1.416(6) . ?
C3B_69 C8B_69 1.512(6) . ?
C4B_69 C5B_69 1.437(6) . ?
C4B_69 C9B_69 1.492(7) . ?
C5B_69 C10B_69 1.502(5) . ?
C10B_69 H10D_69 0.9800 . ?
C10B_69 H10E_69 0.9800 . ?
C10B_69 H10F_69 0.9800 . ?
C9B_69 H9BA_69 0.9800 . ?
C9B_69 H9BB_69 0.9800 . ?
C9B_69 H9BC_69 0.9800 . ?
C8B_69 H8BA_69 0.9800 . ?
C8B_69 H8BB_69 0.9800 . ?
C8B_69 H8BC_69 0.9800 . ?
C7B_69 H7BA_69 0.9800 . ?
C7B_69 H7BB_69 0.9800 . ?
C7B_69 H7BC_69 0.9800 . ?
C6B_69 H6BA_69 0.9800 . ?
C6B_69 H6BB_69 0.9800 . ?
C6B_69 H6BC_69 0.9800 . ?
C1C_69 C5C_69 1.419(6) . ?
C1C_69 C2C_69 1.423(6) . ?
C1C_69 C6C_69 1.496(6) . ?
C2C_69 C3C_69 1.428(6) . ?
C2C_69 C7C_69 1.504(6) . ?
C3C_69 C4C_69 1.430(6) . ?
C3C_69 C8C_69 1.494(6) . ?
C4C_69 C5C_69 1.433(5) . ?
C4C_69 C9C_69 1.487(6) . ?
C5C_69 C10C_69 1.497(6) . ?
C10C_69 H10G_69 0.9800 . ?
C10C_69 H10H_69 0.9800 . ?
C10C_69 H10I_69 0.9800 . ?
C9C_69 H9CA_69 0.9800 . ?
C9C_69 H9CB_69 0.9800 . ?
C9C_69 H9CC_69 0.9800 . ?
C8C_69 H8CA_69 0.9800 . ?
C8C_69 H8CB_69 0.9800 . ?
C8C_69 H8CC_69 0.9800 . ?
C7C_69 H7CA_69 0.9800 . ?
C7C_69 H7CB_69 0.9800 . ?
C7C_69 H7CC_69 0.9800 . ?
C6C_69 H6CA_69 0.9800 . ?
C6C_69 H6CB_69 0.9800 . ?
C6C_69 H6CC_69 0.9800 . ?
In1_47 Al3_47 2.734(13) . ?
In1_47 Al2_47 2.734(13) . ?
In1_47 Al1_47 2.746(12) . ?
Al2_47 C5B_47 2.207(15) . ?
Al2_47 C1B_47 2.219(15) . ?
Al2_47 C4B_47 2.220(15) . ?
Al2_47 C3B_47 2.229(15) . ?
Al2_47 C2B_47 2.230(15) . ?
Al3_47 C1C_47 2.217(15) . ?
Al3_47 C2C_47 2.221(15) . ?
Al3_47 C5C_47 2.229(15) . ?
Al3_47 C4C_47 2.240(15) . ?
Al3_47 C3C_47 2.242(15) . ?
Al1_47 C2A_47 2.226(15) . ?
Al1_47 C1A_47 2.228(15) . ?
Al1_47 C3A_47 2.232(15) . ?
Al1_47 C4A_47 2.239(15) . ?
Al1_47 C5A_47 2.246(15) . ?
C1A_47 C2A_47 1.426(15) . ?
C1A_47 C5A_47 1.426(14) . ?
C1A_47 C6A_47 1.503(15) . ?
C2A_47 C3A_47 1.422(14) . ?
C2A_47 C7A_47 1.512(15) . ?
C3A_47 C4A_47 1.417(14) . ?
C3A_47 C8A_47 1.504(15) . ?
C4A_47 C5A_47 1.421(15) . ?
C4A_47 C9A_47 1.510(15) . ?
C5A_47 C10A_47 1.513(15) . ?
C10A_47 H10A_47 0.9800 . ?
C10A_47 H10B_47 0.9800 . ?
C10A_47 H10C_47 0.9800 . ?
C9A_47 H9AA_47 0.9800 . ?
C9A_47 H9AB_47 0.9800 . ?
C9A_47 H9AC_47 0.9800 . ?
C8A_47 H8AA_47 0.9800 . ?
C8A_47 H8AB_47 0.9800 . ?
C8A_47 H8AC_47 0.9800 . ?
C7A_47 H7AA_47 0.9800 . ?
C7A_47 H7AB_47 0.9800 . ?
C7A_47 H7AC_47 0.9800 . ?
C6A_47 H6AA_47 0.9800 . ?
C6A_47 H6AB_47 0.9800 . ?
C6A_47 H6AC_47 0.9800 . ?
C1B_47 C5B_47 1.415(15) . ?
C1B_47 C2B_47 1.418(14) . ?
C1B_47 C6B_47 1.520(15) . ?
C2B_47 C3B_47 1.417(15) . ?
C2B_47 C7B_47 1.511(15) . ?
C3B_47 C4B_47 1.421(15) . ?
C3B_47 C8B_47 1.506(15) . ?
C4B_47 C5B_47 1.434(15) . ?
C4B_47 C9B_47 1.504(15) . ?
C5B_47 C10B_47 1.509(15) . ?
C10B_47 H10D_47 0.9800 . ?
C10B_47 H10E_47 0.9800 . ?
C10B_47 H10F_47 0.9800 . ?
C9B_47 H9BA_47 0.9800 . ?
C9B_47 H9BB_47 0.9800 . ?
C9B_47 H9BC_47 0.9800 . ?
C8B_47 H8BA_47 0.9800 . ?
C8B_47 H8BB_47 0.9800 . ?
C8B_47 H8BC_47 0.9800 . ?
C7B_47 H7BA_47 0.9800 . ?
C7B_47 H7BB_47 0.9800 . ?
C7B_47 H7BC_47 0.9800 . ?
C6B_47 H6BA_47 0.9800 . ?
C6B_47 H6BB_47 0.9800 . ?
C6B_47 H6BC_47 0.9800 . ?
C1C_47 C2C_47 1.426(15) . ?
C1C_47 C5C_47 1.431(15) . ?
C1C_47 C6C_47 1.497(15) . ?
C2C_47 C3C_47 1.415(15) . ?
C2C_47 C7C_47 1.514(15) . ?
C3C_47 C4C_47 1.422(15) . ?
C3C_47 C8C_47 1.513(15) . ?
C4C_47 C5C_47 1.424(15) . ?
C4C_47 C9C_47 1.490(15) . ?
C5C_47 C10C_47 1.503(15) . ?
C10C_47 H10G_47 0.9800 . ?
C10C_47 H10H_47 0.9800 . ?
C10C_47 H10I_47 0.9800 . ?
C9C_47 H9CA_47 0.9800 . ?
C9C_47 H9CB_47 0.9800 . ?
C9C_47 H9CC_47 0.9800 . ?
C8C_47 H8CA_47 0.9800 . ?
C8C_47 H8CB_47 0.9800 . ?
C8C_47 H8CC_47 0.9800 . ?
C7C_47 H7CA_47 0.9800 . ?
C7C_47 H7CB_47 0.9800 . ?
C7C_47 H7CC_47 0.9800 . ?
C6C_47 H6CA_47 0.9800 . ?
C6C_47 H6CB_47 0.9800 . ?
C6C_47 H6CC_47 0.9800 . ?
In1_48 Al3_48 2.716(10) . ?
In1_48 Al2_48 2.742(13) . ?
In1_48 Al1_48 2.752(11) . ?
Al2_48 C5B_48 2.211(15) . ?
Al2_48 C1B_48 2.213(15) . ?
Al2_48 C2B_48 2.217(15) . ?
Al2_48 C3B_48 2.221(15) . ?
Al2_48 C4B_48 2.227(15) . ?
Al3_48 C1C_48 2.225(15) . ?
Al3_48 C2C_48 2.240(15) . ?
Al3_48 C5C_48 2.250(15) . ?
Al3_48 C3C_48 2.266(15) . ?
Al3_48 C4C_48 2.274(15) . ?
Al1_48 C3A_48 2.220(15) . ?
Al1_48 C4A_48 2.225(15) . ?
Al1_48 C1A_48 2.224(15) . ?
Al1_48 C2A_48 2.228(15) . ?
Al1_48 C5A_48 2.251(15) . ?
C1A_48 C5A_48 1.424(14) . ?
C1A_48 C2A_48 1.426(14) . ?
C1A_48 C6A_48 1.505(15) . ?
C2A_48 C3A_48 1.422(14) . ?
C2A_48 C7A_48 1.511(15) . ?
C3A_48 C4A_48 1.417(14) . ?
C3A_48 C8A_48 1.498(14) . ?
C4A_48 C5A_48 1.418(15) . ?
C4A_48 C9A_48 1.506(15) . ?
C5A_48 C10A_48 1.505(15) . ?
C10A_48 H10A_48 0.9800 . ?
C10A_48 H10B_48 0.9800 . ?
C10A_48 H10C_48 0.9800 . ?
C9A_48 H9AA_48 0.9800 . ?
C9A_48 H9AB_48 0.9800 . ?
C9A_48 H9AC_48 0.9800 . ?
C8A_48 H8AA_48 0.9800 . ?
C8A_48 H8AB_48 0.9800 . ?
C8A_48 H8AC_48 0.9800 . ?
C7A_48 H7AA_48 0.9800 . ?
C7A_48 H7AB_48 0.9800 . ?
C7A_48 H7AC_48 0.9800 . ?
C6A_48 H6AA_48 0.9800 . ?
C6A_48 H6AB_48 0.9800 . ?
C6A_48 H6AC_48 0.9800 . ?
C1B_48 C5B_48 1.415(14) . ?
C1B_48 C2B_48 1.418(14) . ?
C1B_48 C6B_48 1.519(15) . ?
C2B_48 C3B_48 1.411(15) . ?
C2B_48 C7B_48 1.509(15) . ?
C3B_48 C4B_48 1.431(15) . ?
C3B_48 C8B_48 1.501(15) . ?
C4B_48 C5B_48 1.435(14) . ?
C4B_48 C9B_48 1.505(15) . ?
C5B_48 C10B_48 1.514(15) . ?
C10B_48 H10D_48 0.9800 . ?
C10B_48 H10E_48 0.9800 . ?
C10B_48 H10F_48 0.9800 . ?
C9B_48 H9BA_48 0.9800 . ?
C9B_48 H9BB_48 0.9800 . ?
C9B_48 H9BC_48 0.9800 . ?
C8B_48 H8BA_48 0.9800 . ?
C8B_48 H8BB_48 0.9800 . ?
C8B_48 H8BC_48 0.9800 . ?
C7B_48 H7BA_48 0.9800 . ?
C7B_48 H7BB_48 0.9800 . ?
C7B_48 H7BC_48 0.9800 . ?
C6B_48 H6BA_48 0.9800 . ?
C6B_48 H6BB_48 0.9800 . ?
C6B_48 H6BC_48 0.9800 . ?
C1C_48 C2C_48 1.424(14) . ?
C1C_48 C5C_48 1.426(14) . ?
C1C_48 C6C_48 1.498(15) . ?
C2C_48 C3C_48 1.404(14) . ?
C2C_48 C7C_48 1.510(14) . ?
C3C_48 C4C_48 1.420(14) . ?
C3C_48 C8C_48 1.514(14) . ?
C4C_48 C5C_48 1.417(14) . ?
C4C_48 C9C_48 1.498(14) . ?
C5C_48 C10C_48 1.496(14) . ?
C10C_48 H10G_48 0.9800 . ?
C10C_48 H10H_48 0.9800 . ?
C10C_48 H10I_48 0.9800 . ?
C9C_48 H9CA_48 0.9800 . ?
C9C_48 H9CB_48 0.9800 . ?
C9C_48 H9CC_48 0.9800 . ?
C8C_48 H8CA_48 0.9800 . ?
C8C_48 H8CB_48 0.9800 . ?
C8C_48 H8CC_48 0.9800 . ?
C7C_48 H7CA_48 0.9800 . ?
C7C_48 H7CB_48 0.9800 . ?
C7C_48 H7CC_48 0.9800 . ?
C6C_48 H6CA_48 0.9800 . ?
C6C_48 H6CB_48 0.9800 . ?
C6C_48 H6CC_48 0.9800 . ?
C1_49 C2_49 1.412(11) . ?
C1_49 C5_49 1.413(10) . ?
C1_49 C10_49 1.495(11) . ?
C2_49 C3_49 1.401(12) . ?
C2_49 C9_49 1.521(12) . ?
C3_49 C4_49 1.420(12) . ?
C3_49 C8_49 1.496(12) . ?
C4_49 C5_49 1.426(12) . ?
C4_49 C7_49 1.490(12) . ?
C5_49 C6_49 1.509(11) . ?
C6_49 H6A_49 0.9800 . ?
C6_49 H6B_49 0.9800 . ?
C6_49 H6C_49 0.9800 . ?
C7_49 H7A_49 0.9800 . ?
C7_49 H7B_49 0.9800 . ?
C7_49 H7C_49 0.9800 . ?
C8_49 H8A_49 0.9800 . ?
C8_49 H8B_49 0.9800 . ?
C8_49 H8C_49 0.9800 . ?
C9_49 H9A_49 0.9800 . ?
C9_49 H9B_49 0.9800 . ?
C9_49 H9C_49 0.9800 . ?
C10_49 H10A_49 0.9800 . ?
C10_49 H10B_49 0.9800 . ?
C10_49 H10C_49 0.9800 . ?
O1_50 C1_50 1.350(12) . ?
C1_50 C2_50 1.548(12) . ?
C1_50 C4_50 1.548(12) . ?
C1_50 C3_50 1.549(12) . ?
C2_50 F3_50 1.310(13) . ?
C2_50 F2_50 1.338(12) . ?
C2_50 F1_50 1.346(13) . ?
C3_50 F4_50 1.317(13) . ?
C3_50 F5_50 1.345(13) . ?
C3_50 F6_50 1.346(12) . ?
C4_50 F9_50 1.320(13) . ?
C4_50 F8_50 1.331(13) . ?
C4_50 F7_50 1.346(13) . ?
O1_22 C1_22 1.348(8) . ?
C1_22 C3_22 1.545(9) . ?
C1_22 C2_22 1.550(9) . ?
C1_22 C4_22 1.559(9) . ?
C2_22 F2_22 1.285(8) . ?
C2_22 F3_22 1.338(8) . ?
C2_22 F1_22 1.371(11) . ?
C3_22 F6_22 1.321(8) . ?
C3_22 F4_22 1.334(9) . ?
C3_22 F5_22 1.341(10) . ?
C4_22 F9_22 1.324(10) . ?
C4_22 F8_22 1.327(10) . ?
C4_22 F7_22 1.331(10) . ?
O1_51 C1_51 1.347(12) . ?
C1_51 C4_51 1.539(12) . ?
C1_51 C3_51 1.550(12) . ?
C1_51 C2_51 1.567(12) . ?
C2_51 F2_51 1.313(13) . ?
C2_51 F3_51 1.323(13) . ?
C2_51 F1_51 1.341(13) . ?
C3_51 F6_51 1.315(13) . ?
C3_51 F4_51 1.329(13) . ?
C3_51 F5_51 1.343(13) . ?
C4_51 F9_51 1.324(13) . ?
C4_51 F7_51 1.333(13) . ?
C4_51 F8_51 1.352(13) . ?
O1_32 C1_32 1.339(12) . ?
C1_32 C2_32 1.532(11) . ?
C1_32 C4_32 1.546(12) . ?
C1_32 C3_32 1.564(12) . ?
C2_32 F1_32 1.310(12) . ?
C2_32 F2_32 1.327(12) . ?
C2_32 F3_32 1.335(12) . ?
C3_32 F6_32 1.324(12) . ?
C3_32 F4_32 1.326(12) . ?
C3_32 F5_32 1.336(13) . ?
C4_32 F9_32 1.323(12) . ?
C4_32 F7_32 1.328(12) . ?
C4_32 F8_32 1.354(12) . ?
C1_40 C5_40 1.424(6) . ?
C1_40 C2_40 1.432(5) . ?
C1_40 C10_40 1.502(6) . ?
C2_40 C3_40 1.416(5) . ?
C2_40 C9_40 1.497(5) . ?
C3_40 C4_40 1.394(6) . ?
C3_40 C8_40 1.499(6) . ?
C4_40 C5_40 1.409(6) . ?
C4_40 C7_40 1.510(6) . ?
C5_40 C6_40 1.496(6) . ?
C6_40 H6A_40 0.9800 . ?
C6_40 H6B_40 0.9800 . ?
C6_40 H6C_40 0.9800 . ?
C7_40 H7A_40 0.9800 . ?
C7_40 H7B_40 0.9800 . ?
C7_40 H7C_40 0.9800 . ?
C8_40 H8A_40 0.9800 . ?
C8_40 H8B_40 0.9800 . ?
C8_40 H8C_40 0.9800 . ?
C9_40 H9A_40 0.9800 . ?
C9_40 H9B_40 0.9800 . ?
C9_40 H9C_40 0.9800 . ?
C10_40 H10A_40 0.9800 . ?
C10_40 H10B_40 0.9800 . ?
C10_40 H10C_40 0.9800 . ?
C1_52 C2_52 1.413(5) . ?
C1_52 C5_52 1.427(4) . ?
C1_52 C10_52 1.502(5) . ?
C2_52 C3_52 1.432(6) . ?
C2_52 C9_52 1.511(5) . ?
C3_52 C4_52 1.422(5) . ?
C3_52 C8_52 1.501(5) . ?
C4_52 C5_52 1.420(4) . ?
C4_52 C7_52 1.499(5) . ?
C5_52 C6_52 1.502(4) . ?
C6_52 H6A_52 0.9800 . ?
C6_52 H6B_52 0.9800 . ?
C6_52 H6C_52 0.9800 . ?
C7_52 H7A_52 0.9800 . ?
C7_52 H7B_52 0.9800 . ?
C7_52 H7C_52 0.9800 . ?
C8_52 H8A_52 0.9800 . ?
C8_52 H8B_52 0.9800 . ?
C8_52 H8C_52 0.9800 . ?
C9_52 H9A_52 0.9800 . ?
C9_52 H9B_52 0.9800 . ?
C9_52 H9C_52 0.9800 . ?
C10_52 H10A_52 0.9800 . ?
C10_52 H10B_52 0.9800 . ?
C10_52 H10C_52 0.9800 . ?
C1_53 C5_53 1.409(8) . ?
C1_53 C2_53 1.408(7) . ?
C1_53 C10_53 1.520(7) . ?
C2_53 C3_53 1.413(7) . ?
C2_53 C9_53 1.529(8) . ?
C3_53 C4_53 1.432(8) . ?
C3_53 C8_53 1.493(7) . ?
C4_53 C5_53 1.431(8) . ?
C4_53 C7_53 1.493(8) . ?
C5_53 C6_53 1.513(8) . ?
C6_53 H6A_53 0.9800 . ?
C6_53 H6B_53 0.9800 . ?
C6_53 H6C_53 0.9800 . ?
C7_53 H7A_53 0.9800 . ?
C7_53 H7B_53 0.9800 . ?
C7_53 H7C_53 0.9800 . ?
C8_53 H8A_53 0.9800 . ?
C8_53 H8B_53 0.9800 . ?
C8_53 H8C_53 0.9800 . ?
C9_53 H9A_53 0.9800 . ?
C9_53 H9B_53 0.9800 . ?
C9_53 H9C_53 0.9800 . ?
C10_53 H10A_53 0.9800 . ?
C10_53 H10B_53 0.9800 . ?
C10_53 H10C_53 0.9800 . ?

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
O1_44 Al16 O1_67 106.7(10) . . ?
O1_12 Al16 O1_10 108.8(4) . . ?
O1_44 Al16 O1_29 122.0(5) . . ?
O1_67 Al16 O1_29 111.6(12) . . ?
O1_44 Al16 O1_23 116.0(5) . . ?
O1_67 Al16 O1_23 113.4(11) . . ?
O1_29 Al16 O1_23 86.4(4) . . ?
O1_12 Al16 O1_11 124.1(4) . . ?
O1_10 Al16 O1_11 110.06(17) . . ?
O1_12 Al16 O1_9 96.0(3) . . ?
O1_10 Al16 O1_9 109.3(2) . . ?
O1_11 Al16 O1_9 107.05(17) . . ?
O1_15 Al17 O1_13 110.2(3) . . ?
O1_15 Al17 O1_20 109.3(2) . . ?
O1_13 Al17 O1_20 113.3(4) . . ?
O1_30 Al17 O1_31 114.1(6) . . ?
O1_30 Al17 O1_24 115.9(4) . . ?
O1_31 Al17 O1_24 104.0(6) . . ?
O1_30 Al17 O1_25 110.0(4) . . ?
O1_31 Al17 O1_25 109.3(8) . . ?
O1_24 Al17 O1_25 102.7(3) . . ?
O1_15 Al17 O1_14 109.9(2) . . ?
O1_13 Al17 O1_14 106.8(4) . . ?
O1_20 Al17 O1_14 107.4(2) . . ?
O1_38 Al18 O1_32 103.1(11) . . ?
O1_22 Al18 O1_16 121.8(7) . . ?
O1_63 Al18 O1_33 99.7(15) . . ?
O1_51 Al18 O1_65 109.7(12) . . ?
O1_63 Al18 O1_28 108.3(16) . . ?
O1_33 Al18 O1_28 107.0(12) . . ?
O1_22 Al18 O1_17 106.4(5) . . ?
O1_16 Al18 O1_17 108.9(7) . . ?
O1_63 Al18 O1_27 106.5(15) . . ?
O1_33 Al18 O1_27 106.4(8) . . ?
O1_28 Al18 O1_27 125.9(9) . . ?
O1_22 Al18 O1_21 108.2(5) . . ?
O1_16 Al18 O1_21 103.4(7) . . ?
O1_17 Al18 O1_21 107.5(6) . . ?
O1_26 Al19 O1_42 108.6(10) . . ?
O1_8 Al19 O1_5 118.5(4) . . ?
O1_8 Al19 O1_6 84.3(3) . . ?
O1_5 Al19 O1_6 112.7(2) . . ?
O1_8 Al19 O1_7 116.1(4) . . ?
O1_5 Al19 O1_7 106.7(4) . . ?
O1_6 Al19 O1_7 117.7(5) . . ?
O1_26 Al19 O1_46 106.9(5) . . ?
O1_42 Al19 O1_46 119.8(8) . . ?
O1_26 Al19 O1_43 89.8(5) . . ?
O1_42 Al19 O1_43 93.3(9) . . ?
O1_46 Al19 O1_43 133.7(4) . . ?
O1_37 Al20 O1_36 114.6(6) . . ?
O1_37 Al20 O1_35 108.6(10) . . ?
O1_36 Al20 O1_35 111.1(10) . . ?
O1_4 Al20 O1_1 109.6(3) . . ?
O1_4 Al20 O1_2 106.2(3) . . ?
O1_1 Al20 O1_2 119.0(3) . . ?
O1_50 Al20 O1_62 115.9(9) . . ?
O1_37 Al20 O1_34 107.0(6) . . ?
O1_36 Al20 O1_34 108.2(5) . . ?
O1_35 Al20 O1_34 106.8(9) . . ?
O1_4 Al20 O1_3 111.4(4) . . ?
O1_1 Al20 O1_3 104.9(3) . . ?
O1_2 Al20 O1_3 105.7(4) . . ?
O1_50 Al20 O1_61 104.3(6) . . ?
O1_62 Al20 O1_61 114.1(10) . . ?
Al3 In1 Al2 70.07(4) . . ?
Al3 In1 Al1 70.96(4) . . ?
Al2 In1 Al1 70.53(4) . . ?
C5_52 Al2 C1_52 37.31(11) . . ?
C5_52 Al2 C2_52 61.75(12) . . ?
C1_52 Al2 C2_52 36.76(13) . . ?
C5_52 Al2 C4_52 36.94(11) . . ?
C1_52 Al2 C4_52 61.85(12) . . ?
C2_52 Al2 C4_52 61.61(14) . . ?
C5_52 Al2 C3_52 61.50(12) . . ?
C1_52 Al2 C3_52 61.58(13) . . ?
C2_52 Al2 C3_52 36.98(14) . . ?
C4_52 Al2 C3_52 36.66(13) . . ?
C5_52 Al2 In1 166.58(9) . . ?
C1_52 Al2 In1 155.76(10) . . ?
C2_52 Al2 In1 126.64(10) . . ?
C4_52 Al2 In1 133.81(9) . . ?
C3_52 Al2 In1 117.55(10) . . ?
C1_40 Al3 C5_40 37.77(15) . . ?
C1_40 Al3 C2_40 37.95(14) . . ?
C5_40 Al3 C2_40 62.48(14) . . ?
C1_40 Al3 C4_40 62.27(15) . . ?
C5_40 Al3 C4_40 36.89(16) . . ?
C2_40 Al3 C4_40 61.41(13) . . ?
C1_40 Al3 C3_40 62.38(14) . . ?
C5_40 Al3 C3_40 61.47(16) . . ?
C2_40 Al3 C3_40 36.90(13) . . ?
C4_40 Al3 C3_40 36.13(15) . . ?
C1_40 Al3 In1 170.09(12) . . ?
C5_40 Al3 In1 141.64(12) . . ?
C2_40 Al3 In1 150.46(11) . . ?
C4_40 Al3 In1 123.82(11) . . ?
C3_40 Al3 In1 127.40(11) . . ?
C4_53 Al1 C3_53 38.3(2) . . ?
C4_53 Al1 C5_53 38.2(2) . . ?
C3_53 Al1 C5_53 63.8(2) . . ?
C4_53 Al1 C2_53 62.6(2) . . ?
C3_53 Al1 C2_53 37.3(2) . . ?
C5_53 Al1 C2_53 62.3(2) . . ?
C3_49 Al1 C4_49 37.1(4) . . ?
C4_53 Al1 C1_53 62.5(2) . . ?
C3_53 Al1 C1_53 62.52(19) . . ?
C5_53 Al1 C1_53 37.0(2) . . ?
C2_53 Al1 C1_53 36.80(17) . . ?
C3_49 Al1 C2_49 35.8(3) . . ?
C4_49 Al1 C2_49 59.7(5) . . ?
C3_49 Al1 C5_49 59.8(4) . . ?
C4_49 Al1 C5_49 35.6(4) . . ?
C2_49 Al1 C5_49 58.0(4) . . ?
C3_49 Al1 C1_49 58.8(4) . . ?
C4_49 Al1 C1_49 58.3(5) . . ?
C2_49 Al1 C1_49 34.5(3) . . ?
C5_49 Al1 C1_49 34.0(3) . . ?
C4_53 Al1 In1 125.44(19) . . ?
C3_53 Al1 In1 111.01(15) . . ?
C5_53 Al1 In1 160.1(2) . . ?
C2_53 Al1 In1 126.45(14) . . ?
C3_49 Al1 In1 145.0(4) . . ?
C4_49 Al1 In1 166.5(4) . . ?
C1_53 Al1 In1 160.10(17) . . ?
C2_49 Al1 In1 114.9(3) . . ?
C5_49 Al1 In1 130.9(3) . . ?
C1_49 Al1 In1 109.7(2) . . ?
C1_1 O1_1 Al20 151.7(4) . . ?
O1_1 C1_1 C2_1 109.5(4) . . ?
O1_1 C1_1 C4_1 110.5(4) . . ?
C2_1 C1_1 C4_1 112.0(5) . . ?
O1_1 C1_1 C3_1 111.0(5) . . ?
C2_1 C1_1 C3_1 107.9(4) . . ?
C4_1 C1_1 C3_1 106.0(5) . . ?
F3_1 C2_1 F2_1 107.7(6) . . ?
F3_1 C2_1 F1_1 106.9(6) . . ?
F2_1 C2_1 F1_1 108.4(5) . . ?
F3_1 C2_1 C1_1 111.1(5) . . ?
F2_1 C2_1 C1_1 112.8(5) . . ?
F1_1 C2_1 C1_1 109.7(5) . . ?
F4_1 C3_1 F5_1 107.2(6) . . ?
F4_1 C3_1 F6_1 107.6(5) . . ?
F5_1 C3_1 F6_1 107.6(5) . . ?
F4_1 C3_1 C1_1 111.0(5) . . ?
F5_1 C3_1 C1_1 111.2(5) . . ?
F6_1 C3_1 C1_1 112.1(5) . . ?
F7_1 C4_1 F8_1 109.4(6) . . ?
F7_1 C4_1 F9_1 109.7(7) . . ?
F8_1 C4_1 F9_1 105.0(7) . . ?
F7_1 C4_1 C1_1 113.0(6) . . ?
F8_1 C4_1 C1_1 111.8(5) . . ?
F9_1 C4_1 C1_1 107.6(5) . . ?
C1_2 O1_2 Al20 147.0(7) . . ?
O1_2 C1_2 C3_2 108.3(6) . . ?
O1_2 C1_2 C2_2 110.3(6) . . ?
C3_2 C1_2 C2_2 109.3(6) . . ?
O1_2 C1_2 C4_2 110.9(6) . . ?
C3_2 C1_2 C4_2 109.9(6) . . ?
C2_2 C1_2 C4_2 108.2(6) . . ?
F3_2 C2_2 F1_2 108.5(8) . . ?
F3_2 C2_2 F2_2 106.7(7) . . ?
F1_2 C2_2 F2_2 106.7(7) . . ?
F3_2 C2_2 C1_2 110.9(7) . . ?
F1_2 C2_2 C1_2 111.4(6) . . ?
F2_2 C2_2 C1_2 112.4(7) . . ?
F4_2 C3_2 F5_2 107.8(7) . . ?
F4_2 C3_2 F6_2 108.2(7) . . ?
F5_2 C3_2 F6_2 107.8(6) . . ?
F4_2 C3_2 C1_2 110.8(6) . . ?
F5_2 C3_2 C1_2 110.5(6) . . ?
F6_2 C3_2 C1_2 111.6(6) . . ?
F9_2 C4_2 F7_2 107.8(7) . . ?
F9_2 C4_2 F8_2 107.6(7) . . ?
F7_2 C4_2 F8_2 107.8(7) . . ?
F9_2 C4_2 C1_2 111.3(6) . . ?
F7_2 C4_2 C1_2 109.4(6) . . ?
F8_2 C4_2 C1_2 112.8(6) . . ?
C1_3 O1_3 Al20 145.3(7) . . ?
O1_3 C1_3 C4_3 114.3(7) . . ?
O1_3 C1_3 C2_3 107.8(8) . . ?
C4_3 C1_3 C2_3 107.7(7) . . ?
O1_3 C1_3 C3_3 108.9(7) . . ?
C4_3 C1_3 C3_3 108.1(7) . . ?
C2_3 C1_3 C3_3 110.1(7) . . ?
F3_3 C2_3 F1_3 106.1(8) . . ?
F3_3 C2_3 F2_3 107.9(10) . . ?
F1_3 C2_3 F2_3 107.8(11) . . ?
F3_3 C2_3 C1_3 111.2(7) . . ?
F1_3 C2_3 C1_3 110.9(7) . . ?
F2_3 C2_3 C1_3 112.7(10) . . ?
F6_3 C3_3 F4_3 110.6(8) . . ?
F6_3 C3_3 F5_3 108.5(8) . . ?
F4_3 C3_3 F5_3 104.7(7) . . ?
F6_3 C3_3 C1_3 113.4(8) . . ?
F4_3 C3_3 C1_3 110.2(7) . . ?
F5_3 C3_3 C1_3 109.1(7) . . ?
F9_3 C4_3 F8_3 108.7(8) . . ?
F9_3 C4_3 F7_3 105.3(8) . . ?
F8_3 C4_3 F7_3 108.0(8) . . ?
F9_3 C4_3 C1_3 111.0(7) . . ?
F8_3 C4_3 C1_3 112.2(8) . . ?
F7_3 C4_3 C1_3 111.3(7) . . ?
C1_4 O1_4 Al20 149.1(6) . . ?
O1_4 C1_4 C3_4 110.8(7) . . ?
O1_4 C1_4 C4_4 109.5(7) . . ?
C3_4 C1_4 C4_4 117.3(7) . . ?
O1_4 C1_4 C2_4 104.8(7) . . ?
C3_4 C1_4 C2_4 105.3(7) . . ?
C4_4 C1_4 C2_4 108.2(7) . . ?
F1_4 C2_4 F3_4 115.3(9) . . ?
F1_4 C2_4 F2_4 105.6(9) . . ?
F3_4 C2_4 F2_4 109.2(8) . . ?
F1_4 C2_4 C1_4 107.9(8) . . ?
F3_4 C2_4 C1_4 109.6(7) . . ?
F2_4 C2_4 C1_4 109.2(8) . . ?
F4_4 C3_4 F5_4 107.1(9) . . ?
F4_4 C3_4 F6_4 107.3(9) . . ?
F5_4 C3_4 F6_4 100.4(8) . . ?
F4_4 C3_4 C1_4 110.9(8) . . ?
F5_4 C3_4 C1_4 112.0(8) . . ?
F6_4 C3_4 C1_4 118.3(8) . . ?
F7_4 C4_4 F9_4 103.3(8) . . ?
F7_4 C4_4 F8_4 101.5(8) . . ?
F9_4 C4_4 F8_4 112.1(8) . . ?
F7_4 C4_4 C1_4 109.3(7) . . ?
F9_4 C4_4 C1_4 114.9(7) . . ?
F8_4 C4_4 C1_4 114.1(7) . . ?
C1_5 O1_5 Al19 152.7(4) . . ?
O1_5 C1_5 C2_5 112.2(5) . . ?
O1_5 C1_5 C3_5 111.7(4) . . ?
C2_5 C1_5 C3_5 108.7(5) . . ?
O1_5 C1_5 C4_5 104.8(4) . . ?
C2_5 C1_5 C4_5 109.3(4) . . ?
C3_5 C1_5 C4_5 110.0(4) . . ?
F1_5 C2_5 F3_5 107.4(6) . . ?
F1_5 C2_5 F2_5 104.2(6) . . ?
F3_5 C2_5 F2_5 112.6(7) . . ?
F1_5 C2_5 C1_5 113.0(6) . . ?
F3_5 C2_5 C1_5 108.2(5) . . ?
F2_5 C2_5 C1_5 111.4(5) . . ?
F6_5 C3_5 F4_5 107.3(5) . . ?
F6_5 C3_5 F5_5 109.5(5) . . ?
F4_5 C3_5 F5_5 108.1(5) . . ?
F6_5 C3_5 C1_5 111.5(4) . . ?
F4_5 C3_5 C1_5 109.8(5) . . ?
F5_5 C3_5 C1_5 110.5(5) . . ?
F9_5 C4_5 F8_5 104.4(5) . . ?
F9_5 C4_5 F7_5 110.7(6) . . ?
F8_5 C4_5 F7_5 110.6(5) . . ?
F9_5 C4_5 C1_5 109.8(5) . . ?
F8_5 C4_5 C1_5 112.0(5) . . ?
F7_5 C4_5 C1_5 109.3(5) . . ?
C1_6 O1_6 Al19 149.6(5) . . ?
O1_6 C1_6 C4_6 110.0(6) . . ?
O1_6 C1_6 C3_6 112.6(6) . . ?
C4_6 C1_6 C3_6 108.1(6) . . ?
O1_6 C1_6 C2_6 109.5(6) . . ?
C4_6 C1_6 C2_6 109.1(7) . . ?
C3_6 C1_6 C2_6 107.5(6) . . ?
F1_6 C2_6 F2_6 109.4(9) . . ?
F1_6 C2_6 F3_6 106.2(8) . . ?
F2_6 C2_6 F3_6 109.1(9) . . ?
F1_6 C2_6 C1_6 110.1(7) . . ?
F2_6 C2_6 C1_6 111.1(8) . . ?
F3_6 C2_6 C1_6 110.9(8) . . ?
F5_6 C3_6 F4_6 106.7(7) . . ?
F5_6 C3_6 F6_6 107.1(6) . . ?
F4_6 C3_6 F6_6 107.6(6) . . ?
F5_6 C3_6 C1_6 111.5(6) . . ?
F4_6 C3_6 C1_6 109.8(5) . . ?
F6_6 C3_6 C1_6 113.9(7) . . ?
F9_6 C4_6 F8_6 107.9(7) . . ?
F9_6 C4_6 F7_6 106.9(9) . . ?
F8_6 C4_6 F7_6 109.3(9) . . ?
F9_6 C4_6 C1_6 109.8(7) . . ?
F8_6 C4_6 C1_6 113.5(8) . . ?
F7_6 C4_6 C1_6 109.2(8) . . ?
C1_7 O1_7 Al19 146.6(8) . . ?
O1_7 C1_7 C3_7 115.4(7) . . ?
O1_7 C1_7 C2_7 112.0(8) . . ?
C3_7 C1_7 C2_7 109.9(7) . . ?
O1_7 C1_7 C4_7 101.6(7) . . ?
C3_7 C1_7 C4_7 108.7(6) . . ?
C2_7 C1_7 C4_7 108.7(7) . . ?
F1_7 C2_7 F3_7 106.1(9) . . ?
F1_7 C2_7 F2_7 110.5(10) . . ?
F3_7 C2_7 F2_7 105.9(7) . . ?
F1_7 C2_7 C1_7 110.9(8) . . ?
F3_7 C2_7 C1_7 112.0(7) . . ?
F2_7 C2_7 C1_7 111.3(7) . . ?
F5_7 C3_7 F4_7 107.4(10) . . ?
F5_7 C3_7 F6_7 106.8(10) . . ?
F4_7 C3_7 F6_7 104.1(11) . . ?
F5_7 C3_7 C1_7 109.8(7) . . ?
F4_7 C3_7 C1_7 113.9(9) . . ?
F6_7 C3_7 C1_7 114.3(11) . . ?
F8_7 C4_7 F9_7 112.4(8) . . ?
F8_7 C4_7 F7_7 109.7(6) . . ?
F9_7 C4_7 F7_7 104.8(8) . . ?
F8_7 C4_7 C1_7 113.2(7) . . ?
F9_7 C4_7 C1_7 106.8(7) . . ?
F7_7 C4_7 C1_7 109.6(6) . . ?
C1_8 O1_8 Al19 152.9(8) . . ?
O1_8 C1_8 C3_8 113.6(8) . . ?
O1_8 C1_8 C2_8 105.6(8) . . ?
C3_8 C1_8 C2_8 113.3(8) . . ?
O1_8 C1_8 C4_8 106.3(8) . . ?
C3_8 C1_8 C4_8 108.1(8) . . ?
C2_8 C1_8 C4_8 109.7(8) . . ?
F2_8 C2_8 F3_8 111.0(10) . . ?
F2_8 C2_8 F1_8 107.4(10) . . ?
F3_8 C2_8 F1_8 108.9(11) . . ?
F2_8 C2_8 C1_8 111.1(10) . . ?
F3_8 C2_8 C1_8 109.0(9) . . ?
F1_8 C2_8 C1_8 109.4(9) . . ?
F6_8 C3_8 F4_8 108.1(9) . . ?
F6_8 C3_8 F5_8 92.5(8) . . ?
F4_8 C3_8 F5_8 121.6(9) . . ?
F6_8 C3_8 C1_8 109.3(8) . . ?
F4_8 C3_8 C1_8 110.0(8) . . ?
F5_8 C3_8 C1_8 113.4(8) . . ?
F9_8 C4_8 F8_8 110.2(11) . . ?
F9_8 C4_8 F7_8 100.7(10) . . ?
F8_8 C4_8 F7_8 107.9(11) . . ?
F9_8 C4_8 C1_8 107.5(8) . . ?
F8_8 C4_8 C1_8 115.7(11) . . ?
F7_8 C4_8 C1_8 113.8(9) . . ?
C1_9 O1_9 Al16 147.9(4) . . ?
O1_9 C1_9 C4_9 110.1(6) . . ?
O1_9 C1_9 C2_9 108.0(6) . . ?
C4_9 C1_9 C2_9 108.4(7) . . ?
O1_9 C1_9 C3_9 111.1(6) . . ?
C4_9 C1_9 C3_9 110.1(7) . . ?
C2_9 C1_9 C3_9 109.1(7) . . ?
F3_9 C2_9 F1_9 106.7(9) . . ?
F3_9 C2_9 F2_9 108.2(7) . . ?
F1_9 C2_9 F2_9 107.7(9) . . ?
F3_9 C2_9 C1_9 110.0(7) . . ?
F1_9 C2_9 C1_9 110.0(8) . . ?
F2_9 C2_9 C1_9 113.9(8) . . ?
F6_9 C3_9 F4_9 108.2(9) . . ?
F6_9 C3_9 F5_9 107.0(9) . . ?
F4_9 C3_9 F5_9 109.8(9) . . ?
F6_9 C3_9 C1_9 112.4(8) . . ?
F4_9 C3_9 C1_9 110.2(7) . . ?
F5_9 C3_9 C1_9 109.2(7) . . ?
F9_9 C4_9 F7_9 104.9(10) . . ?
F9_9 C4_9 F8_9 111.6(9) . . ?
F7_9 C4_9 F8_9 105.1(9) . . ?
F9_9 C4_9 C1_9 111.0(8) . . ?
F7_9 C4_9 C1_9 111.7(9) . . ?
F8_9 C4_9 C1_9 112.2(8) . . ?
C1_10 O1_10 Al16 146.1(3) . . ?
O1_10 C1_10 C4_10 109.8(4) . . ?
O1_10 C1_10 C3_10 107.3(3) . . ?
C4_10 C1_10 C3_10 110.4(3) . . ?
O1_10 C1_10 C2_10 112.7(3) . . ?
C4_10 C1_10 C2_10 108.7(4) . . ?
C3_10 C1_10 C2_10 108.1(4) . . ?
F2_10 C2_10 F3_10 108.9(5) . . ?
F2_10 C2_10 F1_10 106.5(4) . . ?
F3_10 C2_10 F1_10 107.7(4) . . ?
F2_10 C2_10 C1_10 112.4(4) . . ?
F3_10 C2_10 C1_10 110.2(4) . . ?
F1_10 C2_10 C1_10 111.0(4) . . ?
F5_10 C3_10 F6_10 107.2(4) . . ?
F5_10 C3_10 F4_10 106.5(4) . . ?
F6_10 C3_10 F4_10 108.0(4) . . ?
F5_10 C3_10 C1_10 110.6(4) . . ?
F6_10 C3_10 C1_10 113.1(4) . . ?
F4_10 C3_10 C1_10 111.2(4) . . ?
F9_10 C4_10 F8_10 108.4(4) . . ?
F9_10 C4_10 F7_10 108.2(4) . . ?
F8_10 C4_10 F7_10 106.7(4) . . ?
F9_10 C4_10 C1_10 111.3(4) . . ?
F8_10 C4_10 C1_10 111.9(4) . . ?
F7_10 C4_10 C1_10 110.2(4) . . ?
C1_11 O1_11 Al16 146.6(3) . . ?
O1_11 C1_11 C3_11 111.2(4) . . ?
O1_11 C1_11 C2_11 110.2(4) . . ?
C3_11 C1_11 C2_11 110.5(5) . . ?
O1_11 C1_11 C4_11 107.3(4) . . ?
C3_11 C1_11 C4_11 109.1(4) . . ?
C2_11 C1_11 C4_11 108.5(4) . . ?
F3_11 C2_11 F2_11 108.2(6) . . ?
F3_11 C2_11 F1_11 107.3(5) . . ?
F2_11 C2_11 F1_11 108.5(6) . . ?
F3_11 C2_11 C1_11 110.0(5) . . ?
F2_11 C2_11 C1_11 112.0(5) . . ?
F1_11 C2_11 C1_11 110.7(5) . . ?
F4_11 C3_11 F6_11 107.1(6) . . ?
F4_11 C3_11 F5_11 107.1(5) . . ?
F6_11 C3_11 F5_11 107.9(6) . . ?
F4_11 C3_11 C1_11 111.8(5) . . ?
F6_11 C3_11 C1_11 112.1(6) . . ?
F5_11 C3_11 C1_11 110.6(5) . . ?
F9_11 C4_11 F7_11 107.6(6) . . ?
F9_11 C4_11 F8_11 108.7(5) . . ?
F7_11 C4_11 F8_11 106.6(5) . . ?
F9_11 C4_11 C1_11 112.3(5) . . ?
F7_11 C4_11 C1_11 110.2(5) . . ?
F8_11 C4_11 C1_11 111.2(5) . . ?
C1_12 O1_12 Al16 145.7(10) . . ?
O1_12 C1_12 C3_12 113.8(8) . . ?
O1_12 C1_12 C4_12 99.9(7) . . ?
C3_12 C1_12 C4_12 109.0(6) . . ?
O1_12 C1_12 C2_12 113.0(8) . . ?
C3_12 C1_12 C2_12 110.1(6) . . ?
C4_12 C1_12 C2_12 110.5(7) . . ?
F3_12 C2_12 F1_12 108.3(7) . . ?
F3_12 C2_12 F2_12 105.7(7) . . ?
F1_12 C2_12 F2_12 107.1(7) . . ?
F3_12 C2_12 C1_12 112.4(7) . . ?
F1_12 C2_12 C1_12 112.0(7) . . ?
F2_12 C2_12 C1_12 111.0(7) . . ?
F4_12 C3_12 F6_12 108.6(7) . . ?
F4_12 C3_12 F5_12 105.3(7) . . ?
F6_12 C3_12 F5_12 106.9(7) . . ?
F4_12 C3_12 C1_12 111.3(6) . . ?
F6_12 C3_12 C1_12 113.7(8) . . ?
F5_12 C3_12 C1_12 110.6(6) . . ?
F7_12 C4_12 F9_12 107.2(7) . . ?
F7_12 C4_12 F8_12 110.0(10) . . ?
F9_12 C4_12 F8_12 108.0(10) . . ?
F7_12 C4_12 C1_12 110.3(7) . . ?
F9_12 C4_12 C1_12 110.2(6) . . ?
F8_12 C4_12 C1_12 111.0(10) . . ?
C1_13 O1_13 Al17 150.9(5) . . ?
O1_13 C1_13 C4_13 109.9(6) . . ?
O1_13 C1_13 C2_13 108.5(5) . . ?
C4_13 C1_13 C2_13 110.5(5) . . ?
O1_13 C1_13 C3_13 110.7(6) . . ?
C4_13 C1_13 C3_13 109.1(4) . . ?
C2_13 C1_13 C3_13 108.2(4) . . ?
F3_13 C2_13 F1_13 108.6(6) . . ?
F3_13 C2_13 F2_13 108.4(5) . . ?
F1_13 C2_13 F2_13 107.6(5) . . ?
F3_13 C2_13 C1_13 111.0(5) . . ?
F1_13 C2_13 C1_13 109.8(5) . . ?
F2_13 C2_13 C1_13 111.3(5) . . ?
F5_13 C3_13 F6_13 108.3(5) . . ?
F5_13 C3_13 F4_13 107.6(5) . . ?
F6_13 C3_13 F4_13 107.0(5) . . ?
F5_13 C3_13 C1_13 111.8(5) . . ?
F6_13 C3_13 C1_13 112.5(4) . . ?
F4_13 C3_13 C1_13 109.4(4) . . ?
F9_13 C4_13 F7_13 107.4(5) . . ?
F9_13 C4_13 F8_13 107.3(5) . . ?
F7_13 C4_13 F8_13 106.2(5) . . ?
F9_13 C4_13 C1_13 111.7(5) . . ?
F7_13 C4_13 C1_13 111.8(5) . . ?
F8_13 C4_13 C1_13 112.1(5) . . ?
C1_14 O1_14 Al17 148.3(6) . . ?
O1_14 C1_14 C4_14 112.1(7) . . ?
O1_14 C1_14 C2_14 110.1(6) . . ?
C4_14 C1_14 C2_14 110.3(7) . . ?
O1_14 C1_14 C3_14 107.0(6) . . ?
C4_14 C1_14 C3_14 110.3(7) . . ?
C2_14 C1_14 C3_14 106.8(7) . . ?
F3_14 C2_14 F2_14 111.8(7) . . ?
F3_14 C2_14 F1_14 103.6(8) . . ?
F2_14 C2_14 F1_14 99.6(8) . . ?
F3_14 C2_14 C1_14 116.8(7) . . ?
F2_14 C2_14 C1_14 116.0(6) . . ?
F1_14 C2_14 C1_14 106.4(7) . . ?
F4_14 C3_14 F6_14 110.7(9) . . ?
F4_14 C3_14 F5_14 101.5(9) . . ?
F6_14 C3_14 F5_14 107.5(9) . . ?
F4_14 C3_14 C1_14 114.0(7) . . ?
F6_14 C3_14 C1_14 113.8(9) . . ?
F5_14 C3_14 C1_14 108.4(7) . . ?
F9_14 C4_14 F8_14 110.8(10) . . ?
F9_14 C4_14 F7_14 101.8(9) . . ?
F8_14 C4_14 F7_14 104.6(9) . . ?
F9_14 C4_14 C1_14 116.4(8) . . ?
F8_14 C4_14 C1_14 115.0(9) . . ?
F7_14 C4_14 C1_14 106.5(7) . . ?
C1_15 O1_15 Al17 150.5(4) . . ?
O1_15 C1_15 C4_15 110.3(5) . . ?
O1_15 C1_15 C3_15 107.8(5) . . ?
C4_15 C1_15 C3_15 109.2(5) . . ?
O1_15 C1_15 C2_15 111.1(5) . . ?
C4_15 C1_15 C2_15 109.3(5) . . ?
C3_15 C1_15 C2_15 108.9(5) . . ?
F2_15 C2_15 F3_15 107.2(6) . . ?
F2_15 C2_15 F1_15 108.1(6) . . ?
F3_15 C2_15 F1_15 107.7(4) . . ?
F2_15 C2_15 C1_15 112.5(5) . . ?
F3_15 C2_15 C1_15 110.9(5) . . ?
F1_15 C2_15 C1_15 110.3(5) . . ?
F4_15 C3_15 F5_15 107.4(5) . . ?
F4_15 C3_15 F6_15 107.4(5) . . ?
F5_15 C3_15 F6_15 107.5(5) . . ?
F4_15 C3_15 C1_15 111.1(5) . . ?
F5_15 C3_15 C1_15 111.1(5) . . ?
F6_15 C3_15 C1_15 112.1(5) . . ?
F9_15 C4_15 F8_15 108.0(5) . . ?
F9_15 C4_15 F7_15 107.1(6) . . ?
F8_15 C4_15 F7_15 106.1(5) . . ?
F9_15 C4_15 C1_15 111.2(5) . . ?
F8_15 C4_15 C1_15 112.6(5) . . ?
F7_15 C4_15 C1_15 111.6(5) . . ?
C1_16 O1_16 Al18 145.8(12) . . ?
O1_16 C1_16 C3_16 108.4(9) . . ?
O1_16 C1_16 C4_16 110.3(9) . . ?
C3_16 C1_16 C4_16 108.4(6) . . ?
O1_16 C1_16 C2_16 112.4(9) . . ?
C3_16 C1_16 C2_16 110.7(6) . . ?
C4_16 C1_16 C2_16 106.6(6) . . ?
F3_16 C2_16 F2_16 106.8(7) . . ?
F3_16 C2_16 F1_16 108.1(7) . . ?
F2_16 C2_16 F1_16 111.7(7) . . ?
F3_16 C2_16 C1_16 110.6(6) . . ?
F2_16 C2_16 C1_16 111.7(6) . . ?
F1_16 C2_16 C1_16 108.0(7) . . ?
F4_16 C3_16 F6_16 106.7(7) . . ?
F4_16 C3_16 F5_16 107.9(7) . . ?
F6_16 C3_16 F5_16 106.8(8) . . ?
F4_16 C3_16 C1_16 112.3(6) . . ?
F6_16 C3_16 C1_16 113.4(7) . . ?
F5_16 C3_16 C1_16 109.4(7) . . ?
F9_16 C4_16 F8_16 107.8(7) . . ?
F9_16 C4_16 F7_16 105.6(7) . . ?
F8_16 C4_16 F7_16 108.4(7) . . ?
F9_16 C4_16 C1_16 112.2(6) . . ?
F8_16 C4_16 C1_16 113.9(7) . . ?
F7_16 C4_16 C1_16 108.6(7) . . ?
C1_17 O1_17 Al18 153.3(9) . . ?
O1_17 C1_17 C2_17 114.3(7) . . ?
O1_17 C1_17 C4_17 110.8(7) . . ?
C2_17 C1_17 C4_17 110.2(5) . . ?
O1_17 C1_17 C3_17 107.4(7) . . ?
C2_17 C1_17 C3_17 105.7(5) . . ?
C4_17 C1_17 C3_17 108.2(6) . . ?
F3_17 C2_17 F1_17 109.4(6) . . ?
F3_17 C2_17 F2_17 105.0(6) . . ?
F1_17 C2_17 F2_17 109.4(6) . . ?
F3_17 C2_17 C1_17 111.6(5) . . ?
F1_17 C2_17 C1_17 109.4(5) . . ?
F2_17 C2_17 C1_17 111.9(6) . . ?
F5_17 C3_17 F6_17 108.8(6) . . ?
F5_17 C3_17 F4_17 106.7(7) . . ?
F6_17 C3_17 F4_17 105.1(7) . . ?
F5_17 C3_17 C1_17 113.1(6) . . ?
F6_17 C3_17 C1_17 112.7(7) . . ?
F4_17 C3_17 C1_17 109.9(6) . . ?
F8_17 C4_17 F7_17 108.6(7) . . ?
F8_17 C4_17 F9_17 105.6(6) . . ?
F7_17 C4_17 F9_17 106.8(6) . . ?
F8_17 C4_17 C1_17 116.2(6) . . ?
F7_17 C4_17 C1_17 111.0(6) . . ?
F9_17 C4_17 C1_17 108.2(6) . . ?
F1_18 C1_18 C6_18 120.9(5) . . ?
F1_18 C1_18 C2_18 118.3(5) . . ?
C6_18 C1_18 C2_18 120.8(5) . . ?
F2_18 C2_18 C3_18 120.5(5) . . ?
F2_18 C2_18 C1_18 118.7(5) . . ?
C3_18 C2_18 C1_18 120.7(5) . . ?
C2_18 C3_18 C4_18 118.8(5) . . ?
C2_18 C3_18 H3_18 120.6 . . ?
C4_18 C3_18 H3_18 120.6 . . ?
C5_18 C4_18 C3_18 119.8(5) . . ?
C5_18 C4_18 H4_18 120.1 . . ?
C3_18 C4_18 H4_18 120.1 . . ?
C4_18 C5_18 C6_18 121.2(5) . . ?
C4_18 C5_18 H5_18 119.4 . . ?
C6_18 C5_18 H5_18 119.4 . . ?
C1_18 C6_18 C5_18 118.6(5) . . ?
C1_18 C6_18 H6_18 120.7 . . ?
C5_18 C6_18 H6_18 120.7 . . ?
C1_20 O1_20 Al17 147.0(4) . . ?
O1_20 C1_20 C4_20 112.0(5) . . ?
O1_20 C1_20 C3_20 107.2(5) . . ?
C4_20 C1_20 C3_20 113.1(6) . . ?
O1_20 C1_20 C2_20 111.2(6) . . ?
C4_20 C1_20 C2_20 105.7(6) . . ?
C3_20 C1_20 C2_20 107.6(6) . . ?
F3_20 C2_20 F2_20 109.7(7) . . ?
F3_20 C2_20 F1_20 108.8(8) . . ?
F2_20 C2_20 F1_20 112.3(7) . . ?
F3_20 C2_20 C1_20 111.5(6) . . ?
F2_20 C2_20 C1_20 109.3(6) . . ?
F1_20 C2_20 C1_20 105.2(6) . . ?
F4_20 C3_20 F6_20 107.0(7) . . ?
F4_20 C3_20 F5_20 109.8(7) . . ?
F6_20 C3_20 F5_20 109.7(6) . . ?
F4_20 C3_20 C1_20 112.0(6) . . ?
F6_20 C3_20 C1_20 111.9(6) . . ?
F5_20 C3_20 C1_20 106.5(6) . . ?
F9_20 C4_20 F8_20 111.1(6) . . ?
F9_20 C4_20 F7_20 102.0(7) . . ?
F8_20 C4_20 F7_20 103.4(7) . . ?
F9_20 C4_20 C1_20 115.5(6) . . ?
F8_20 C4_20 C1_20 115.5(6) . . ?
F7_20 C4_20 C1_20 107.6(7) . . ?
C1_23 O1_23 Al16 146.7(7) . . ?
O1_23 C1_23 C3_23 110.6(8) . . ?
O1_23 C1_23 C2_23 110.2(8) . . ?
C3_23 C1_23 C2_23 108.2(8) . . ?
O1_23 C1_23 C4_23 106.4(8) . . ?
C3_23 C1_23 C4_23 110.8(8) . . ?
C2_23 C1_23 C4_23 110.6(8) . . ?
F1_23 C2_23 F3_23 103.8(10) . . ?
F1_23 C2_23 F2_23 105.1(11) . . ?
F3_23 C2_23 F2_23 112.8(12) . . ?
F1_23 C2_23 C1_23 110.7(9) . . ?
F3_23 C2_23 C1_23 113.0(9) . . ?
F2_23 C2_23 C1_23 111.1(10) . . ?
F5_23 C3_23 F6_23 110.8(13) . . ?
F5_23 C3_23 F4_23 107.1(11) . . ?
F6_23 C3_23 F4_23 103.3(13) . . ?
F5_23 C3_23 C1_23 110.9(9) . . ?
F6_23 C3_23 C1_23 111.8(11) . . ?
F4_23 C3_23 C1_23 112.6(10) . . ?
F9_23 C4_23 F8_23 106.2(12) . . ?
F9_23 C4_23 F7_23 106.6(10) . . ?
F8_23 C4_23 F7_23 107.5(12) . . ?
F9_23 C4_23 C1_23 112.9(8) . . ?
F8_23 C4_23 C1_23 112.3(10) . . ?
F7_23 C4_23 C1_23 111.0(9) . . ?
C1_24 O1_24 Al17 148.3(7) . . ?
O1_24 C1_24 C4_24 112.3(8) . . ?
O1_24 C1_24 C2_24 107.3(8) . . ?
C4_24 C1_24 C2_24 108.9(8) . . ?
O1_24 C1_24 C3_24 110.2(8) . . ?
C4_24 C1_24 C3_24 108.1(8) . . ?
C2_24 C1_24 C3_24 110.0(8) . . ?
F3_24 C2_24 F2_24 107.3(8) . . ?
F3_24 C2_24 F1_24 108.6(10) . . ?
F2_24 C2_24 F1_24 107.5(9) . . ?
F3_24 C2_24 C1_24 109.5(8) . . ?
F2_24 C2_24 C1_24 112.7(8) . . ?
F1_24 C2_24 C1_24 111.1(9) . . ?
F5_24 C3_24 F4_24 107.9(10) . . ?
F5_24 C3_24 F6_24 109.4(9) . . ?
F4_24 C3_24 F6_24 107.1(8) . . ?
F5_24 C3_24 C1_24 108.7(9) . . ?
F4_24 C3_24 C1_24 110.9(8) . . ?
F6_24 C3_24 C1_24 112.8(8) . . ?
F7_24 C4_24 F9_24 106.3(8) . . ?
F7_24 C4_24 F8_24 106.9(8) . . ?
F9_24 C4_24 F8_24 107.5(9) . . ?
F7_24 C4_24 C1_24 112.7(8) . . ?
F9_24 C4_24 C1_24 111.3(8) . . ?
F8_24 C4_24 C1_24 111.9(8) . . ?
C1_25 O1_25 Al17 145.5(7) . . ?
O1_25 C1_25 C3_25 113.2(8) . . ?
O1_25 C1_25 C4_25 110.7(8) . . ?
C3_25 C1_25 C4_25 109.0(8) . . ?
O1_25 C1_25 C2_25 106.9(8) . . ?
C3_25 C1_25 C2_25 111.9(8) . . ?
C4_25 C1_25 C2_25 104.8(8) . . ?
F3_25 C2_25 F1_25 107.0(9) . . ?
F3_25 C2_25 F2_25 106.8(10) . . ?
F1_25 C2_25 F2_25 106.5(9) . . ?
F3_25 C2_25 C1_25 112.6(8) . . ?
F1_25 C2_25 C1_25 112.2(8) . . ?
F2_25 C2_25 C1_25 111.4(8) . . ?
F6_25 C3_25 F5_25 97.2(11) . . ?
F6_25 C3_25 F4_25 114.3(9) . . ?
F5_25 C3_25 F4_25 99.3(11) . . ?
F6_25 C3_25 C1_25 117.3(9) . . ?
F5_25 C3_25 C1_25 117.7(10) . . ?
F4_25 C3_25 C1_25 109.5(8) . . ?
F8_25 C4_25 F9_25 109.9(11) . . ?
F8_25 C4_25 F7_25 105.7(10) . . ?
F9_25 C4_25 F7_25 107.5(11) . . ?
F8_25 C4_25 C1_25 113.7(9) . . ?
F9_25 C4_25 C1_25 113.7(9) . . ?
F7_25 C4_25 C1_25 105.8(8) . . ?
C1_26 O1_26 Al19 153.7(10) . . ?
O1_26 C1_26 C2_26 116.8(9) . . ?
O1_26 C1_26 C3_26 110.8(8) . . ?
C2_26 C1_26 C3_26 108.4(7) . . ?
O1_26 C1_26 C4_26 101.2(8) . . ?
C2_26 C1_26 C4_26 110.7(7) . . ?
C3_26 C1_26 C4_26 108.6(7) . . ?
F3_26 C2_26 F2_26 106.4(9) . . ?
F3_26 C2_26 F1_26 105.5(11) . . ?
F2_26 C2_26 F1_26 106.3(11) . . ?
F3_26 C2_26 C1_26 116.0(8) . . ?
F2_26 C2_26 C1_26 112.6(8) . . ?
F1_26 C2_26 C1_26 109.4(8) . . ?
F4_26 C3_26 F5_26 107.2(9) . . ?
F4_26 C3_26 F6_26 109.1(11) . . ?
F5_26 C3_26 F6_26 110.0(9) . . ?
F4_26 C3_26 C1_26 108.7(8) . . ?
F5_26 C3_26 C1_26 110.6(7) . . ?
F6_26 C3_26 C1_26 111.0(10) . . ?
F8_26 C4_26 F7_26 105.9(10) . . ?
F8_26 C4_26 F9_26 113.2(8) . . ?
F7_26 C4_26 F9_26 107.7(9) . . ?
F8_26 C4_26 C1_26 112.2(8) . . ?
F7_26 C4_26 C1_26 111.1(9) . . ?
F9_26 C4_26 C1_26 106.8(9) . . ?
C1_29 O1_29 Al16 146.6(8) . . ?
O1_29 C1_29 C3_29 119.1(8) . . ?
O1_29 C1_29 C4_29 111.5(9) . . ?
C3_29 C1_29 C4_29 107.7(7) . . ?
O1_29 C1_29 C2_29 100.7(8) . . ?
C3_29 C1_29 C2_29 107.8(8) . . ?
C4_29 C1_29 C2_29 109.4(8) . . ?
F1_29 C2_29 F3_29 107.7(9) . . ?
F1_29 C2_29 F2_29 108.2(9) . . ?
F3_29 C2_29 F2_29 107.5(9) . . ?
F1_29 C2_29 C1_29 109.5(8) . . ?
F3_29 C2_29 C1_29 110.4(8) . . ?
F2_29 C2_29 C1_29 113.4(9) . . ?
F4_29 C3_29 F5_29 107.9(8) . . ?
F4_29 C3_29 F6_29 108.9(11) . . ?
F5_29 C3_29 F6_29 106.7(11) . . ?
F4_29 C3_29 C1_29 109.1(8) . . ?
F5_29 C3_29 C1_29 112.5(7) . . ?
F6_29 C3_29 C1_29 111.7(11) . . ?
F7_29 C4_29 F8_29 108.5(10) . . ?
F7_29 C4_29 F9_29 107.0(9) . . ?
F8_29 C4_29 F9_29 107.2(10) . . ?
F7_29 C4_29 C1_29 112.6(7) . . ?
F8_29 C4_29 C1_29 113.6(9) . . ?
F9_29 C4_29 C1_29 107.7(8) . . ?
C1_30 O1_30 Al17 150.6(8) . . ?
O1_30 C1_30 C2_30 109.3(8) . . ?
O1_30 C1_30 C4_30 108.5(8) . . ?
C2_30 C1_30 C4_30 108.9(8) . . ?
O1_30 C1_30 C3_30 109.3(8) . . ?
C2_30 C1_30 C3_30 110.2(8) . . ?
C4_30 C1_30 C3_30 110.6(9) . . ?
F3_30 C2_30 F1_30 107.1(10) . . ?
F3_30 C2_30 F2_30 97.0(10) . . ?
F1_30 C2_30 F2_30 111.0(10) . . ?
F3_30 C2_30 C1_30 110.6(9) . . ?
F1_30 C2_30 C1_30 116.7(10) . . ?
F2_30 C2_30 C1_30 112.5(9) . . ?
F6_30 C3_30 F5_30 101.6(10) . . ?
F6_30 C3_30 F4_30 112.8(11) . . ?
F5_30 C3_30 F4_30 106.9(10) . . ?
F6_30 C3_30 C1_30 111.4(9) . . ?
F5_30 C3_30 C1_30 113.7(9) . . ?
F4_30 C3_30 C1_30 110.1(8) . . ?
F9_30 C4_30 F7_30 106.1(11) . . ?
F9_30 C4_30 F8_30 106.0(11) . . ?
F7_30 C4_30 F8_30 112.2(11) . . ?
F9_30 C4_30 C1_30 111.1(10) . . ?
F7_30 C4_30 C1_30 113.1(9) . . ?
F8_30 C4_30 C1_30 108.1(9) . . ?
C1_31 O1_31 Al17 154.2(12) . . ?
O1_31 C1_31 C3_31 110.6(12) . . ?
O1_31 C1_31 C2_31 107.4(10) . . ?
C3_31 C1_31 C2_31 109.7(8) . . ?
O1_31 C1_31 C4_31 111.7(10) . . ?
C3_31 C1_31 C4_31 109.2(8) . . ?
C2_31 C1_31 C4_31 108.2(8) . . ?
F3_31 C2_31 F2_31 106.9(11) . . ?
F3_31 C2_31 F1_31 105.7(13) . . ?
F2_31 C2_31 F1_31 109.1(12) . . ?
F3_31 C2_31 C1_31 113.0(9) . . ?
F2_31 C2_31 C1_31 113.2(9) . . ?
F1_31 C2_31 C1_31 108.6(11) . . ?
F4_31 C3_31 F6_31 107.6(10) . . ?
F4_31 C3_31 F5_31 111.1(12) . . ?
F6_31 C3_31 F5_31 102.7(10) . . ?
F4_31 C3_31 C1_31 111.0(9) . . ?
F6_31 C3_31 C1_31 115.3(9) . . ?
F5_31 C3_31 C1_31 108.8(9) . . ?
F9_31 C4_31 F7_31 103.5(11) . . ?
F9_31 C4_31 F8_31 111.2(11) . . ?
F7_31 C4_31 F8_31 106.3(10) . . ?
F9_31 C4_31 C1_31 111.6(9) . . ?
F7_31 C4_31 C1_31 110.5(10) . . ?
F8_31 C4_31 C1_31 113.1(9) . . ?
C1_33 O1_33 Al18 152.8(18) . . ?
O1_33 C1_33 C2_33 109.8(13) . . ?
O1_33 C1_33 C3_33 108.8(12) . . ?
C2_33 C1_33 C3_33 107.0(9) . . ?
O1_33 C1_33 C4_33 110.9(13) . . ?
C2_33 C1_33 C4_33 110.0(9) . . ?
C3_33 C1_33 C4_33 110.3(9) . . ?
F2_33 C2_33 F3_33 107.8(11) . . ?
F2_33 C2_33 F1_33 105.0(11) . . ?
F3_33 C2_33 F1_33 113.6(12) . . ?
F2_33 C2_33 C1_33 115.9(10) . . ?
F3_33 C2_33 C1_33 109.9(9) . . ?
F1_33 C2_33 C1_33 104.7(10) . . ?
F4_33 C3_33 F6_33 106.2(11) . . ?
F4_33 C3_33 F5_33 112.8(12) . . ?
F6_33 C3_33 F5_33 107.5(12) . . ?
F4_33 C3_33 C1_33 111.1(9) . . ?
F6_33 C3_33 C1_33 111.8(10) . . ?
F5_33 C3_33 C1_33 107.3(10) . . ?
F7_33 C4_33 F8_33 106.7(11) . . ?
F7_33 C4_33 F9_33 110.0(12) . . ?
F8_33 C4_33 F9_33 114.1(12) . . ?
F7_33 C4_33 C1_33 106.3(10) . . ?
F8_33 C4_33 C1_33 109.0(10) . . ?
F9_33 C4_33 C1_33 110.3(9) . . ?
C1_34 O1_34 Al20 156.9(9) . . ?
O1_34 C1_34 C4_34 115.8(10) . . ?
O1_34 C1_34 C3_34 109.7(9) . . ?
C4_34 C1_34 C3_34 107.5(9) . . ?
O1_34 C1_34 C2_34 105.1(9) . . ?
C4_34 C1_34 C2_34 100.8(8) . . ?
C3_34 C1_34 C2_34 117.9(9) . . ?
F3_34 C2_34 F2_34 110.5(12) . . ?
F3_34 C2_34 F1_34 114.9(11) . . ?
F2_34 C2_34 F1_34 103.2(10) . . ?
F3_34 C2_34 C1_34 114.1(10) . . ?
F2_34 C2_34 C1_34 105.0(10) . . ?
F1_34 C2_34 C1_34 108.2(10) . . ?
F6_34 C3_34 F5_34 107.9(11) . . ?
F6_34 C3_34 F4_34 104.1(12) . . ?
F5_34 C3_34 F4_34 102.0(11) . . ?
F6_34 C3_34 C1_34 115.8(10) . . ?
F5_34 C3_34 C1_34 111.3(9) . . ?
F4_34 C3_34 C1_34 114.7(11) . . ?
F9_34 C4_34 F8_34 106.3(11) . . ?
F9_34 C4_34 F7_34 101.8(11) . . ?
F8_34 C4_34 F7_34 107.9(10) . . ?
F9_34 C4_34 C1_34 119.3(11) . . ?
F8_34 C4_34 C1_34 112.8(9) . . ?
F7_34 C4_34 C1_34 107.8(9) . . ?
C1_35 O1_35 Al20 150(2) . . ?
O1_35 C1_35 C3_35 110.2(14) . . ?
O1_35 C1_35 C4_35 108.1(15) . . ?
C3_35 C1_35 C4_35 108.7(11) . . ?
O1_35 C1_35 C2_35 109.3(13) . . ?
C3_35 C1_35 C2_35 110.1(11) . . ?
C4_35 C1_35 C2_35 110.3(11) . . ?
F3_35 C2_35 F1_35 105.9(17) . . ?
F3_35 C2_35 F2_35 108.7(17) . . ?
F1_35 C2_35 F2_35 107.2(18) . . ?
F3_35 C2_35 C1_35 110.1(12) . . ?
F1_35 C2_35 C1_35 111.6(13) . . ?
F2_35 C2_35 C1_35 113.0(16) . . ?
F5_35 C3_35 F4_35 107.3(15) . . ?
F5_35 C3_35 F6_35 107.1(15) . . ?
F4_35 C3_35 F6_35 106.6(15) . . ?
F5_35 C3_35 C1_35 111.1(12) . . ?
F4_35 C3_35 C1_35 111.8(13) . . ?
F6_35 C3_35 C1_35 112.6(13) . . ?
F9_35 C4_35 F8_35 107.2(14) . . ?
F9_35 C4_35 F7_35 108.1(15) . . ?
F8_35 C4_35 F7_35 107.6(14) . . ?
F9_35 C4_35 C1_35 111.2(12) . . ?
F8_35 C4_35 C1_35 111.9(12) . . ?
F7_35 C4_35 C1_35 110.7(13) . . ?
C1_27 O1_27 Al18 154.6(8) . . ?
O1_27 C1_27 C2_27 108.7(8) . . ?
O1_27 C1_27 C4_27 114.3(8) . . ?
C2_27 C1_27 C4_27 107.5(7) . . ?
O1_27 C1_27 C3_27 107.0(8) . . ?
C2_27 C1_27 C3_27 112.4(8) . . ?
C4_27 C1_27 C3_27 107.1(7) . . ?
F3_27 C2_27 F2_27 98.4(10) . . ?
F3_27 C2_27 F1_27 105.4(9) . . ?
F2_27 C2_27 F1_27 106.1(10) . . ?
F3_27 C2_27 C1_27 114.5(9) . . ?
F2_27 C2_27 C1_27 114.4(9) . . ?
F1_27 C2_27 C1_27 116.2(8) . . ?
F6_27 C3_27 F4_27 104.3(9) . . ?
F6_27 C3_27 F5_27 107.7(10) . . ?
F4_27 C3_27 F5_27 103.2(10) . . ?
F6_27 C3_27 C1_27 118.1(9) . . ?
F4_27 C3_27 C1_27 113.7(9) . . ?
F5_27 C3_27 C1_27 108.6(8) . . ?
F9_27 C4_27 F8_27 109.3(11) . . ?
F9_27 C4_27 F7_27 108.2(11) . . ?
F8_27 C4_27 F7_27 103.0(9) . . ?
F9_27 C4_27 C1_27 112.9(9) . . ?
F8_27 C4_27 C1_27 110.6(9) . . ?
F7_27 C4_27 C1_27 112.4(9) . . ?
C1_36 O1_36 Al20 149.4(10) . . ?
O1_36 C1_36 C3_36 108.5(9) . . ?
O1_36 C1_36 C2_36 114.2(9) . . ?
C3_36 C1_36 C2_36 109.2(8) . . ?
O1_36 C1_36 C4_36 108.2(8) . . ?
C3_36 C1_36 C4_36 108.8(8) . . ?
C2_36 C1_36 C4_36 107.8(8) . . ?
F2_36 C2_36 F3_36 107.9(9) . . ?
F2_36 C2_36 F1_36 109.4(10) . . ?
F3_36 C2_36 F1_36 106.3(9) . . ?
F2_36 C2_36 C1_36 112.8(10) . . ?
F3_36 C2_36 C1_36 109.0(9) . . ?
F1_36 C2_36 C1_36 111.2(8) . . ?
F5_36 C3_36 F4_36 105.1(11) . . ?
F5_36 C3_36 F6_36 110.6(13) . . ?
F4_36 C3_36 F6_36 106.8(14) . . ?
F5_36 C3_36 C1_36 110.0(9) . . ?
F4_36 C3_36 C1_36 111.8(10) . . ?
F6_36 C3_36 C1_36 112.2(13) . . ?
F7_36 C4_36 F8_36 107.1(9) . . ?
F7_36 C4_36 F9_36 104.6(9) . . ?
F8_36 C4_36 F9_36 107.5(9) . . ?
F7_36 C4_36 C1_36 112.3(9) . . ?
F8_36 C4_36 C1_36 113.7(9) . . ?
F9_36 C4_36 C1_36 111.1(8) . . ?
C1_37 O1_37 Al20 152.2(10) . . ?
O1_37 C1_37 C2_37 108.7(10) . . ?
O1_37 C1_37 C4_37 111.1(11) . . ?
C2_37 C1_37 C4_37 108.2(10) . . ?
O1_37 C1_37 C3_37 108.6(11) . . ?
C2_37 C1_37 C3_37 109.9(10) . . ?
C4_37 C1_37 C3_37 110.2(10) . . ?
F1_37 C2_37 F3_37 112.9(13) . . ?
F1_37 C2_37 F2_37 109.7(12) . . ?
F3_37 C2_37 F2_37 105.6(13) . . ?
F1_37 C2_37 C1_37 109.5(10) . . ?
F3_37 C2_37 C1_37 110.2(11) . . ?
F2_37 C2_37 C1_37 108.7(11) . . ?
F5_37 C3_37 F4_37 115.0(14) . . ?
F5_37 C3_37 F6_37 109.1(15) . . ?
F4_37 C3_37 F6_37 103.4(13) . . ?
F5_37 C3_37 C1_37 109.7(12) . . ?
F4_37 C3_37 C1_37 109.6(11) . . ?
F6_37 C3_37 C1_37 109.8(12) . . ?
F8_37 C4_37 F9_37 109.5(12) . . ?
F8_37 C4_37 F7_37 110.6(13) . . ?
F9_37 C4_37 F7_37 107.1(13) . . ?
F8_37 C4_37 C1_37 111.2(11) . . ?
F9_37 C4_37 C1_37 108.1(11) . . ?
F7_37 C4_37 C1_37 110.1(10) . . ?
C1_41 O1_41 Al18 153.6(13) . . ?
O1_41 C1_41 C2_41 113.8(11) . . ?
O1_41 C1_41 C3_41 111.4(11) . . ?
C2_41 C1_41 C3_41 112.4(10) . . ?
O1_41 C1_41 C4_41 103.3(10) . . ?
C2_41 C1_41 C4_41 106.2(9) . . ?
C3_41 C1_41 C4_41 109.1(10) . . ?
F2_41 C2_41 F3_41 111.0(12) . . ?
F2_41 C2_41 F1_41 107.2(12) . . ?
F3_41 C2_41 F1_41 106.0(12) . . ?
F2_41 C2_41 C1_41 112.3(11) . . ?
F3_41 C2_41 C1_41 109.4(10) . . ?
F1_41 C2_41 C1_41 110.7(11) . . ?
F5_41 C3_41 F4_41 105.3(12) . . ?
F5_41 C3_41 F6_41 107.8(14) . . ?
F4_41 C3_41 F6_41 111.7(14) . . ?
F5_41 C3_41 C1_41 114.2(12) . . ?
F4_41 C3_41 C1_41 109.6(11) . . ?
F6_41 C3_41 C1_41 108.2(12) . . ?
F7_41 C4_41 F8_41 112.8(13) . . ?
F7_41 C4_41 F9_41 103.8(12) . . ?
F8_41 C4_41 F9_41 107.9(11) . . ?
F7_41 C4_41 C1_41 107.8(11) . . ?
F8_41 C4_41 C1_41 113.9(11) . . ?
F9_41 C4_41 C1_41 110.2(11) . . ?
C1_42 O1_42 Al19 154(2) . . ?
O1_42 C1_42 C4_42 109.8(14) . . ?
O1_42 C1_42 C3_42 112.0(14) . . ?
C4_42 C1_42 C3_42 116.1(11) . . ?
O1_42 C1_42 C2_42 101.7(13) . . ?
C4_42 C1_42 C2_42 107.4(11) . . ?
C3_42 C1_42 C2_42 108.7(11) . . ?
F1_42 C2_42 F2_42 112.6(16) . . ?
F1_42 C2_42 F3_42 104.8(15) . . ?
F2_42 C2_42 F3_42 108.8(15) . . ?
F1_42 C2_42 C1_42 114.4(14) . . ?
F2_42 C2_42 C1_42 111.2(14) . . ?
F3_42 C2_42 C1_42 104.3(13) . . ?
F4_42 C3_42 F6_42 107.7(15) . . ?
F4_42 C3_42 F5_42 105.3(15) . . ?
F6_42 C3_42 F5_42 108.4(16) . . ?
F4_42 C3_42 C1_42 117.2(15) . . ?
F6_42 C3_42 C1_42 109.0(13) . . ?
F5_42 C3_42 C1_42 108.9(14) . . ?
F9_42 C4_42 F8_42 110.8(16) . . ?
F9_42 C4_42 F7_42 110.0(16) . . ?
F8_42 C4_42 F7_42 104.9(16) . . ?
F9_42 C4_42 C1_42 116.2(14) . . ?
F8_42 C4_42 C1_42 107.3(14) . . ?
F7_42 C4_42 C1_42 106.9(13) . . ?
C1_43 O1_43 Al19 144.0(7) . . ?
O1_43 C1_43 C4_43 119.9(9) . . ?
O1_43 C1_43 C2_43 105.3(7) . . ?
C4_43 C1_43 C2_43 108.7(8) . . ?
O1_43 C1_43 C3_43 101.4(7) . . ?
C4_43 C1_43 C3_43 110.1(7) . . ?
C2_43 C1_43 C3_43 111.1(8) . . ?
F3_43 C2_43 F2_43 109.7(9) . . ?
F3_43 C2_43 F1_43 104.4(9) . . ?
F2_43 C2_43 F1_43 107.2(8) . . ?
F3_43 C2_43 C1_43 112.1(8) . . ?
F2_43 C2_43 C1_43 111.2(9) . . ?
F1_43 C2_43 C1_43 111.9(9) . . ?
F6_43 C3_43 F4_43 110.4(8) . . ?
F6_43 C3_43 F5_43 127.0(10) . . ?
F4_43 C3_43 F5_43 97.5(7) . . ?
F6_43 C3_43 C1_43 111.9(7) . . ?
F4_43 C3_43 C1_43 110.8(8) . . ?
F5_43 C3_43 C1_43 97.8(7) . . ?
F9_43 C4_43 F8_43 102.1(10) . . ?
F9_43 C4_43 F7_43 108.2(10) . . ?
F8_43 C4_43 F7_43 104.4(9) . . ?
F9_43 C4_43 C1_43 118.5(9) . . ?
F8_43 C4_43 C1_43 111.1(10) . . ?
F7_43 C4_43 C1_43 111.3(8) . . ?
C1_44 O1_44 Al16 154.8(7) . . ?
O1_44 C1_44 C2_44 106.2(8) . . ?
O1_44 C1_44 C3_44 113.1(8) . . ?
C2_44 C1_44 C3_44 111.0(7) . . ?
O1_44 C1_44 C4_44 110.7(8) . . ?
C2_44 C1_44 C4_44 106.2(8) . . ?
C3_44 C1_44 C4_44 109.3(8) . . ?
F2_44 C2_44 F3_44 101.0(10) . . ?
F2_44 C2_44 F1_44 112.0(10) . . ?
F3_44 C2_44 F1_44 109.9(10) . . ?
F2_44 C2_44 C1_44 113.1(10) . . ?
F3_44 C2_44 C1_44 108.8(8) . . ?
F1_44 C2_44 C1_44 111.6(8) . . ?
F4_44 C3_44 F6_44 112.8(10) . . ?
F4_44 C3_44 F5_44 106.6(10) . . ?
F6_44 C3_44 F5_44 107.2(10) . . ?
F4_44 C3_44 C1_44 109.9(8) . . ?
F6_44 C3_44 C1_44 110.1(9) . . ?
F5_44 C3_44 C1_44 110.1(10) . . ?
F8_44 C4_44 F9_44 107.9(12) . . ?
F8_44 C4_44 F7_44 109.4(12) . . ?
F9_44 C4_44 F7_44 105.7(11) . . ?
F8_44 C4_44 C1_44 111.4(10) . . ?
F9_44 C4_44 C1_44 111.2(10) . . ?
F7_44 C4_44 C1_44 111.2(10) . . ?
C1_46 O1_46 Al19 150.7(7) . . ?
O1_46 C1_46 C2_46 112.3(9) . . ?
O1_46 C1_46 C4_46 107.9(8) . . ?
C2_46 C1_46 C4_46 109.2(9) . . ?
O1_46 C1_46 C3_46 108.2(8) . . ?
C2_46 C1_46 C3_46 109.3(8) . . ?
C4_46 C1_46 C3_46 109.9(8) . . ?
F2_46 C2_46 F1_46 107.8(12) . . ?
F2_46 C2_46 F3_46 106.4(12) . . ?
F1_46 C2_46 F3_46 106.4(11) . . ?
F2_46 C2_46 C1_46 115.0(12) . . ?
F1_46 C2_46 C1_46 110.5(10) . . ?
F3_46 C2_46 C1_46 110.4(10) . . ?
F5_46 C3_46 F4_46 107.7(9) . . ?
F5_46 C3_46 F6_46 108.4(9) . . ?
F4_46 C3_46 F6_46 106.5(9) . . ?
F5_46 C3_46 C1_46 111.8(9) . . ?
F4_46 C3_46 C1_46 111.8(8) . . ?
F6_46 C3_46 C1_46 110.4(9) . . ?
F7_46 C4_46 F8_46 105.9(11) . . ?
F7_46 C4_46 F9_46 108.4(12) . . ?
F8_46 C4_46 F9_46 109.2(10) . . ?
F7_46 C4_46 C1_46 109.4(10) . . ?
F8_46 C4_46 C1_46 112.6(9) . . ?
F9_46 C4_46 C1_46 111.2(9) . . ?
C1_61 O1_61 Al20 147.2(11) . . ?
O1_61 C1_61 C4_61 112.2(11) . . ?
O1_61 C1_61 C3_61 107.1(10) . . ?
C4_61 C1_61 C3_61 109.8(10) . . ?
O1_61 C1_61 C2_61 109.7(10) . . ?
C4_61 C1_61 C2_61 108.4(10) . . ?
C3_61 C1_61 C2_61 109.6(10) . . ?
F3_61 C2_61 F2_61 106.4(13) . . ?
F3_61 C2_61 F1_61 106.5(13) . . ?
F2_61 C2_61 F1_61 108.5(12) . . ?
F3_61 C2_61 C1_61 111.0(11) . . ?
F2_61 C2_61 C1_61 112.2(11) . . ?
F1_61 C2_61 C1_61 112.0(11) . . ?
F6_61 C3_61 F5_61 107.8(13) . . ?
F6_61 C3_61 F4_61 108.4(13) . . ?
F5_61 C3_61 F4_61 106.3(13) . . ?
F6_61 C3_61 C1_61 111.3(11) . . ?
F5_61 C3_61 C1_61 111.0(12) . . ?
F4_61 C3_61 C1_61 111.8(11) . . ?
F9_61 C4_61 F8_61 109.6(13) . . ?
F9_61 C4_61 F7_61 105.1(15) . . ?
F8_61 C4_61 F7_61 104.8(14) . . ?
F9_61 C4_61 C1_61 112.2(12) . . ?
F8_61 C4_61 C1_61 113.2(12) . . ?
F7_61 C4_61 C1_61 111.3(12) . . ?
C1_62 O1_62 Al20 143(2) . . ?
O1_62 C1_62 C4_62 111.5(15) . . ?
O1_62 C1_62 C2_62 119.4(15) . . ?
C4_62 C1_62 C2_62 106.9(11) . . ?
O1_62 C1_62 C3_62 109.1(14) . . ?
C4_62 C1_62 C3_62 107.0(11) . . ?
C2_62 C1_62 C3_62 102.0(11) . . ?
F3_62 C2_62 F1_62 126.6(15) . . ?
F3_62 C2_62 F2_62 90.3(14) . . ?
F1_62 C2_62 F2_62 90.8(14) . . ?
F3_62 C2_62 C1_62 117.1(12) . . ?
F1_62 C2_62 C1_62 115.4(14) . . ?
F2_62 C2_62 C1_62 99.0(13) . . ?
F6_62 C3_62 F5_62 122.5(17) . . ?
F6_62 C3_62 F4_62 108.8(15) . . ?
F5_62 C3_62 F4_62 90.8(13) . . ?
F6_62 C3_62 C1_62 109.3(12) . . ?
F5_62 C3_62 C1_62 108.6(12) . . ?
F4_62 C3_62 C1_62 116.2(14) . . ?
F7_62 C4_62 F8_62 110.7(14) . . ?
F7_62 C4_62 F9_62 106.7(15) . . ?
F8_62 C4_62 F9_62 110.0(14) . . ?
F7_62 C4_62 C1_62 108.4(13) . . ?
F8_62 C4_62 C1_62 114.4(13) . . ?
F9_62 C4_62 C1_62 106.3(12) . . ?
C1_63 O1_63 Al18 148(3) . . ?
O1_63 C1_63 C4_63 111.9(17) . . ?
O1_63 C1_63 C3_63 113.8(19) . . ?
C4_63 C1_63 C3_63 108.4(11) . . ?
O1_63 C1_63 C2_63 109.5(17) . . ?
C4_63 C1_63 C2_63 114.6(11) . . ?
C3_63 C1_63 C2_63 98.0(10) . . ?
F2_63 C2_63 F3_63 109.1(15) . . ?
F2_63 C2_63 F1_63 111.5(15) . . ?
F3_63 C2_63 F1_63 106.4(15) . . ?
F2_63 C2_63 C1_63 110.6(13) . . ?
F3_63 C2_63 C1_63 110.5(13) . . ?
F1_63 C2_63 C1_63 108.7(12) . . ?
F4_63 C3_63 F5_63 106.4(15) . . ?
F4_63 C3_63 F6_63 125.6(16) . . ?
F5_63 C3_63 F6_63 96.6(14) . . ?
F4_63 C3_63 C1_63 106.0(11) . . ?
F5_63 C3_63 C1_63 116.5(14) . . ?
F6_63 C3_63 C1_63 106.3(12) . . ?
F8_63 C4_63 F9_63 98.5(13) . . ?
F8_63 C4_63 F7_63 111.7(17) . . ?
F9_63 C4_63 F7_63 104.3(14) . . ?
F8_63 C4_63 C1_63 110.9(15) . . ?
F9_63 C4_63 C1_63 118.7(14) . . ?
F7_63 C4_63 C1_63 112.0(13) . . ?
C1_64 O1_64 Al17 147.8(18) . . ?
O1_64 C1_64 C2_64 112.1(13) . . ?
O1_64 C1_64 C3_64 125.8(14) . . ?
C2_64 C1_64 C3_64 110.0(10) . . ?
O1_64 C1_64 C4_64 94.0(12) . . ?
C2_64 C1_64 C4_64 114.2(11) . . ?
C3_64 C1_64 C4_64 98.5(10) . . ?
F3_64 C2_64 F2_64 108.2(16) . . ?
F3_64 C2_64 F1_64 111.6(13) . . ?
F2_64 C2_64 F1_64 104.8(16) . . ?
F3_64 C2_64 C1_64 113.9(11) . . ?
F2_64 C2_64 C1_64 111.1(15) . . ?
F1_64 C2_64 C1_64 106.7(10) . . ?
F4_64 C3_64 F5_64 106.9(16) . . ?
F4_64 C3_64 F6_64 119.3(15) . . ?
F5_64 C3_64 F6_64 104.1(16) . . ?
F4_64 C3_64 C1_64 111.8(11) . . ?
F5_64 C3_64 C1_64 112.8(16) . . ?
F6_64 C3_64 C1_64 101.9(12) . . ?
F8_64 C4_64 F7_64 115.3(14) . . ?
F8_64 C4_64 F9_64 110.4(15) . . ?
F7_64 C4_64 F9_64 102.4(14) . . ?
F8_64 C4_64 C1_64 113.8(13) . . ?
F7_64 C4_64 C1_64 106.1(11) . . ?
F9_64 C4_64 C1_64 108.0(13) . . ?
C1_65 O1_65 Al18 146(2) . . ?
O1_65 C1_65 C3_65 110.8(14) . . ?
O1_65 C1_65 C2_65 111.7(16) . . ?
C3_65 C1_65 C2_65 112.9(11) . . ?
O1_65 C1_65 C4_65 107.7(14) . . ?
C3_65 C1_65 C4_65 108.1(11) . . ?
C2_65 C1_65 C4_65 105.3(10) . . ?
F2_65 C2_65 F3_65 115.9(17) . . ?
F2_65 C2_65 F1_65 99.3(15) . . ?
F3_65 C2_65 F1_65 106.7(17) . . ?
F2_65 C2_65 C1_65 109.1(14) . . ?
F3_65 C2_65 C1_65 113.0(16) . . ?
F1_65 C2_65 C1_65 112.0(15) . . ?
F5_65 C3_65 F6_65 104.8(16) . . ?
F5_65 C3_65 F4_65 114.7(16) . . ?
F6_65 C3_65 F4_65 108.3(17) . . ?
F5_65 C3_65 C1_65 108.9(13) . . ?
F6_65 C3_65 C1_65 112.9(15) . . ?
F4_65 C3_65 C1_65 107.3(12) . . ?
F7_65 C4_65 F8_65 115.9(16) . . ?
F7_65 C4_65 F9_65 106.6(14) . . ?
F8_65 C4_65 F9_65 104.0(15) . . ?
F7_65 C4_65 C1_65 111.4(13) . . ?
F8_65 C4_65 C1_65 111.1(13) . . ?
F9_65 C4_65 C1_65 107.2(11) . . ?
C6_19 C1_19 F1_19 121.7(9) . . ?
C6_19 C1_19 C2_19 118.5(9) . . ?
F1_19 C1_19 C2_19 119.8(8) . . ?
F2_19 C2_19 C3_19 122.8(9) . . ?
F2_19 C2_19 C1_19 116.8(9) . . ?
C3_19 C2_19 C1_19 120.4(9) . . ?
C4_19 C3_19 C2_19 120.0(9) . . ?
C4_19 C3_19 H3_19 120.0 . . ?
C2_19 C3_19 H3_19 120.0 . . ?
C3_19 C4_19 C5_19 118.8(9) . . ?
C3_19 C4_19 H4_19 120.6 . . ?
C5_19 C4_19 H4_19 120.6 . . ?
C6_19 C5_19 C4_19 120.9(9) . . ?
C6_19 C5_19 H5_19 119.6 . . ?
C4_19 C5_19 H5_19 119.6 . . ?
C1_19 C6_19 C5_19 121.4(9) . . ?
C1_19 C6_19 H6_19 119.3 . . ?
C5_19 C6_19 H6_19 119.3 . . ?
C1_67 O1_67 Al16 156(2) . . ?
O1_67 C1_67 C2_67 113.9(16) . . ?
O1_67 C1_67 C4_67 112.3(14) . . ?
C2_67 C1_67 C4_67 110.4(12) . . ?
O1_67 C1_67 C3_67 102.7(15) . . ?
C2_67 C1_67 C3_67 108.2(12) . . ?
C4_67 C1_67 C3_67 108.9(13) . . ?
F3_67 C2_67 F1_67 111.8(18) . . ?
F3_67 C2_67 F2_67 108.1(17) . . ?
F1_67 C2_67 F2_67 105.3(17) . . ?
F3_67 C2_67 C1_67 111.2(14) . . ?
F1_67 C2_67 C1_67 110.6(15) . . ?
F2_67 C2_67 C1_67 109.6(15) . . ?
F6_67 C3_67 F5_67 108.2(17) . . ?
F6_67 C3_67 F4_67 114.2(19) . . ?
F5_67 C3_67 F4_67 106.4(17) . . ?
F6_67 C3_67 C1_67 112.1(17) . . ?
F5_67 C3_67 C1_67 111.2(15) . . ?
F4_67 C3_67 C1_67 104.5(14) . . ?
F9_67 C4_67 F7_67 107.7(18) . . ?
F9_67 C4_67 F8_67 107.7(18) . . ?
F7_67 C4_67 F8_67 105.7(17) . . ?
F9_67 C4_67 C1_67 110.9(15) . . ?
F7_67 C4_67 C1_67 114.4(15) . . ?
F8_67 C4_67 C1_67 110.1(15) . . ?
C1_38 O1_38 Al18 160.7(15) . . ?
O1_38 C1_38 C2_38 106.7(11) . . ?
O1_38 C1_38 C4_38 103.0(11) . . ?
C2_38 C1_38 C4_38 107.2(9) . . ?
O1_38 C1_38 C3_38 100.5(11) . . ?
C2_38 C1_38 C3_38 127.1(11) . . ?
C4_38 C1_38 C3_38 109.6(10) . . ?
F2_38 C2_38 F1_38 97.5(12) . . ?
F2_38 C2_38 F3_38 112.9(13) . . ?
F1_38 C2_38 F3_38 96.4(12) . . ?
F2_38 C2_38 C1_38 118.1(12) . . ?
F1_38 C2_38 C1_38 112.3(11) . . ?
F3_38 C2_38 C1_38 115.7(11) . . ?
F6_38 C3_38 F5_38 105.4(14) . . ?
F6_38 C3_38 F4_38 99.2(12) . . ?
F5_38 C3_38 F4_38 102.3(13) . . ?
F6_38 C3_38 C1_38 118.0(12) . . ?
F5_38 C3_38 C1_38 104.9(12) . . ?
F4_38 C3_38 C1_38 124.7(12) . . ?
F8_38 C4_38 F7_38 107.5(13) . . ?
F8_38 C4_38 F9_38 102.2(12) . . ?
F7_38 C4_38 F9_38 110.1(14) . . ?
F8_38 C4_38 C1_38 114.8(12) . . ?
F7_38 C4_38 C1_38 108.9(11) . . ?
F9_38 C4_38 C1_38 113.1(11) . . ?
C1_21 O1_21 Al18 146.5(11) . . ?
O1_21 C1_21 C3_21 111.6(7) . . ?
O1_21 C1_21 C4_21 110.6(8) . . ?
C3_21 C1_21 C4_21 109.4(6) . . ?
O1_21 C1_21 C2_21 105.2(8) . . ?
C3_21 C1_21 C2_21 110.1(6) . . ?
C4_21 C1_21 C2_21 109.8(6) . . ?
F2_21 C2_21 F3_21 109.5(9) . . ?
F2_21 C2_21 F1_21 107.0(8) . . ?
F3_21 C2_21 F1_21 106.6(9) . . ?
F2_21 C2_21 C1_21 111.6(7) . . ?
F3_21 C2_21 C1_21 111.4(8) . . ?
F1_21 C2_21 C1_21 110.4(7) . . ?
F5_21 C3_21 F4_21 106.9(7) . . ?
F5_21 C3_21 F6_21 108.0(7) . . ?
F4_21 C3_21 F6_21 106.5(7) . . ?
F5_21 C3_21 C1_21 111.1(7) . . ?
F4_21 C3_21 C1_21 111.4(6) . . ?
F6_21 C3_21 C1_21 112.7(6) . . ?
F9_21 C4_21 F7_21 108.5(8) . . ?
F9_21 C4_21 F8_21 106.9(8) . . ?
F7_21 C4_21 F8_21 107.4(7) . . ?
F9_21 C4_21 C1_21 111.6(7) . . ?
F7_21 C4_21 C1_21 111.8(7) . . ?
F8_21 C4_21 C1_21 110.4(7) . . ?
C1_28 O1_28 Al18 149(2) . . ?
O1_28 C1_28 C4_28 115.7(13) . . ?
O1_28 C1_28 C2_28 107.4(14) . . ?
C4_28 C1_28 C2_28 110.1(9) . . ?
O1_28 C1_28 C3_28 106.5(14) . . ?
C4_28 C1_28 C3_28 108.6(9) . . ?
C2_28 C1_28 C3_28 108.1(9) . . ?
F1_28 C2_28 F3_28 107.7(12) . . ?
F1_28 C2_28 F2_28 108.5(12) . . ?
F3_28 C2_28 F2_28 109.5(11) . . ?
F1_28 C2_28 C1_28 108.7(11) . . ?
F3_28 C2_28 C1_28 111.4(10) . . ?
F2_28 C2_28 C1_28 111.1(10) . . ?
F5_28 C3_28 F6_28 109.5(12) . . ?
F5_28 C3_28 F4_28 105.3(14) . . ?
F6_28 C3_28 F4_28 109.8(13) . . ?
F5_28 C3_28 C1_28 111.4(10) . . ?
F6_28 C3_28 C1_28 112.5(11) . . ?
F4_28 C3_28 C1_28 108.1(13) . . ?
F7_28 C4_28 F9_28 109.7(11) . . ?
F7_28 C4_28 F8_28 105.6(11) . . ?
F9_28 C4_28 F8_28 107.2(11) . . ?
F7_28 C4_28 C1_28 111.8(10) . . ?
F9_28 C4_28 C1_28 109.4(9) . . ?
F8_28 C4_28 C1_28 112.9(10) . . ?
Al3_45 In1_45 Al1_45 66.24(4) . . ?
Al3_45 In1_45 Al2_45 68.22(4) . . ?
Al1_45 In1_45 Al2_45 68.96(4) . . ?
C1B_45 Al2_45 C5B_45 37.20(13) . . ?
C1B_45 Al2_45 C4B_45 61.86(12) . . ?
C5B_45 Al2_45 C4B_45 37.05(11) . . ?
C1B_45 Al2_45 C2B_45 37.05(14) . . ?
C5B_45 Al2_45 C2B_45 61.76(13) . . ?
C4B_45 Al2_45 C2B_45 61.40(12) . . ?
C1B_45 Al2_45 C3B_45 61.85(13) . . ?
C5B_45 Al2_45 C3B_45 61.83(12) . . ?
C4B_45 Al2_45 C3B_45 36.85(11) . . ?
C2B_45 Al2_45 C3B_45 36.73(13) . . ?
C1B_45 Al2_45 In1_45 149.94(12) . . ?
C5B_45 Al2_45 In1_45 171.83(11) . . ?
C4B_45 Al2_45 In1_45 136.19(10) . . ?
C2B_45 Al2_45 In1_45 121.56(11) . . ?
C3B_45 Al2_45 In1_45 115.65(10) . . ?
C1C_45 Al3_45 C5C_45 37.47(12) . . ?
C1C_45 Al3_45 C2C_45 37.17(11) . . ?
C5C_45 Al3_45 C2C_45 61.78(12) . . ?
C1C_45 Al3_45 C4C_45 62.24(13) . . ?
C5C_45 Al3_45 C4C_45 37.33(14) . . ?
C2C_45 Al3_45 C4C_45 61.14(13) . . ?
C1C_45 Al3_45 C3C_45 61.97(12) . . ?
C5C_45 Al3_45 C3C_45 61.82(14) . . ?
C2C_45 Al3_45 C3C_45 36.50(13) . . ?
C4C_45 Al3_45 C3C_45 36.56(14) . . ?
C1C_45 Al3_45 In1_45 160.81(10) . . ?
C5C_45 Al3_45 In1_45 127.38(10) . . ?
C2C_45 Al3_45 In1_45 159.98(10) . . ?
C4C_45 Al3_45 In1_45 113.65(10) . . ?
C3C_45 Al3_45 In1_45 127.28(10) . . ?
C3A_45 Al1_45 C2A_45 37.68(12) . . ?
C3A_45 Al1_45 C4A_45 37.89(12) . . ?
C2A_45 Al1_45 C4A_45 62.76(12) . . ?
C3A_45 Al1_45 C5A_45 62.64(12) . . ?
C2A_45 Al1_45 C5A_45 62.35(12) . . ?
C4A_45 Al1_45 C5A_45 37.06(12) . . ?
C3A_45 Al1_45 C1A_45 62.56(12) . . ?
C2A_45 Al1_45 C1A_45 37.21(12) . . ?
C4A_45 Al1_45 C1A_45 62.20(12) . . ?
C5A_45 Al1_45 C1A_45 37.17(11) . . ?
C3A_45 Al1_45 In1_45 148.44(10) . . ?
C2A_45 Al1_45 In1_45 173.86(10) . . ?
C4A_45 Al1_45 In1_45 121.73(10) . . ?
C5A_45 Al1_45 In1_45 118.14(9) . . ?
C1A_45 Al1_45 In1_45 139.34(10) . . ?
C2A_45 C1A_45 C5A_45 108.1(3) . . ?
C2A_45 C1A_45 C6A_45 127.2(3) . . ?
C5A_45 C1A_45 C6A_45 124.6(3) . . ?
C2A_45 C1A_45 Al1_45 70.56(18) . . ?
C5A_45 C1A_45 Al1_45 71.30(17) . . ?
C6A_45 C1A_45 Al1_45 126.7(2) . . ?
C1A_45 C2A_45 C3A_45 108.0(3) . . ?
C1A_45 C2A_45 C7A_45 127.0(3) . . ?
C3A_45 C2A_45 C7A_45 124.8(3) . . ?
C1A_45 C2A_45 Al1_45 72.22(17) . . ?
C3A_45 C2A_45 Al1_45 70.52(17) . . ?
C7A_45 C2A_45 Al1_45 126.1(2) . . ?
C2A_45 C3A_45 C4A_45 107.6(3) . . ?
C2A_45 C3A_45 C8A_45 126.2(3) . . ?
C4A_45 C3A_45 C8A_45 126.1(3) . . ?
C2A_45 C3A_45 Al1_45 71.80(18) . . ?
C4A_45 C3A_45 Al1_45 71.71(17) . . ?
C8A_45 C3A_45 Al1_45 125.2(2) . . ?
C5A_45 C4A_45 C3A_45 108.0(3) . . ?
C5A_45 C4A_45 C9A_45 126.9(3) . . ?
C3A_45 C4A_45 C9A_45 125.0(3) . . ?
C5A_45 C4A_45 Al1_45 72.17(17) . . ?
C3A_45 C4A_45 Al1_45 70.41(17) . . ?
C9A_45 C4A_45 Al1_45 121.4(2) . . ?
C4A_45 C5A_45 C1A_45 108.2(3) . . ?
C4A_45 C5A_45 C10A_45 127.4(3) . . ?
C1A_45 C5A_45 C10A_45 124.4(3) . . ?
C4A_45 C5A_45 Al1_45 70.77(17) . . ?
C1A_45 C5A_45 Al1_45 71.53(17) . . ?
C10A_45 C5A_45 Al1_45 123.8(2) . . ?
C5A_45 C10A_45 H10A_45 109.5 . . ?
C5A_45 C10A_45 H10B_45 109.5 . . ?
H10A_45 C10A_45 H10B_45 109.5 . . ?
C5A_45 C10A_45 H10C_45 109.5 . . ?
H10A_45 C10A_45 H10C_45 109.5 . . ?
H10B_45 C10A_45 H10C_45 109.5 . . ?
C4A_45 C9A_45 H9AA_45 109.5 . . ?
C4A_45 C9A_45 H9AB_45 109.5 . . ?
H9AA_45 C9A_45 H9AB_45 109.5 . . ?
C4A_45 C9A_45 H9AC_45 109.5 . . ?
H9AA_45 C9A_45 H9AC_45 109.5 . . ?
H9AB_45 C9A_45 H9AC_45 109.5 . . ?
C3A_45 C8A_45 H8AA_45 109.5 . . ?
C3A_45 C8A_45 H8AB_45 109.5 . . ?
H8AA_45 C8A_45 H8AB_45 109.5 . . ?
C3A_45 C8A_45 H8AC_45 109.5 . . ?
H8AA_45 C8A_45 H8AC_45 109.5 . . ?
H8AB_45 C8A_45 H8AC_45 109.5 . . ?
C2A_45 C7A_45 H7AA_45 109.5 . . ?
C2A_45 C7A_45 H7AB_45 109.5 . . ?
H7AA_45 C7A_45 H7AB_45 109.5 . . ?
C2A_45 C7A_45 H7AC_45 109.5 . . ?
H7AA_45 C7A_45 H7AC_45 109.5 . . ?
H7AB_45 C7A_45 H7AC_45 109.5 . . ?
C1A_45 C6A_45 H6AA_45 109.5 . . ?
C1A_45 C6A_45 H6AB_45 109.5 . . ?
H6AA_45 C6A_45 H6AB_45 109.5 . . ?
C1A_45 C6A_45 H6AC_45 109.5 . . ?
H6AA_45 C6A_45 H6AC_45 109.5 . . ?
H6AB_45 C6A_45 H6AC_45 109.5 . . ?
C5B_45 C1B_45 C2B_45 107.9(3) . . ?
C5B_45 C1B_45 C6B_45 125.3(4) . . ?
C2B_45 C1B_45 C6B_45 126.5(4) . . ?
C5B_45 C1B_45 Al2_45 71.65(19) . . ?
C2B_45 C1B_45 Al2_45 72.4(2) . . ?
C6B_45 C1B_45 Al2_45 126.5(3) . . ?
C3B_45 C2B_45 C1B_45 108.4(3) . . ?
C3B_45 C2B_45 C7B_45 126.4(4) . . ?
C1B_45 C2B_45 C7B_45 125.2(4) . . ?
C3B_45 C2B_45 Al2_45 72.05(19) . . ?
C1B_45 C2B_45 Al2_45 70.6(2) . . ?
C7B_45 C2B_45 Al2_45 123.6(3) . . ?
C2B_45 C3B_45 C4B_45 107.6(3) . . ?
C2B_45 C3B_45 C8B_45 127.4(4) . . ?
C4B_45 C3B_45 C8B_45 125.0(4) . . ?
C2B_45 C3B_45 Al2_45 71.22(19) . . ?
C4B_45 C3B_45 Al2_45 71.13(18) . . ?
C8B_45 C3B_45 Al2_45 124.0(3) . . ?
C5B_45 C4B_45 C3B_45 108.3(3) . . ?
C5B_45 C4B_45 C9B_45 127.3(3) . . ?
C3B_45 C4B_45 C9B_45 124.3(3) . . ?
C5B_45 C4B_45 Al2_45 70.88(18) . . ?
C3B_45 C4B_45 Al2_45 72.02(18) . . ?
C9B_45 C4B_45 Al2_45 126.2(2) . . ?
C1B_45 C5B_45 C4B_45 107.8(3) . . ?
C1B_45 C5B_45 C10B_45 125.4(3) . . ?
C4B_45 C5B_45 C10B_45 126.6(3) . . ?
C1B_45 C5B_45 Al2_45 71.1(2) . . ?
C4B_45 C5B_45 Al2_45 72.08(18) . . ?
C10B_45 C5B_45 Al2_45 125.7(2) . . ?
C5B_45 C10B_45 H10D_45 109.5 . . ?
C5B_45 C10B_45 H10E_45 109.5 . . ?
H10D_45 C10B_45 H10E_45 109.5 . . ?
C5B_45 C10B_45 H10F_45 109.5 . . ?
H10D_45 C10B_45 H10F_45 109.5 . . ?
H10E_45 C10B_45 H10F_45 109.5 . . ?
C4B_45 C9B_45 H9BA_45 109.5 . . ?
C4B_45 C9B_45 H9BB_45 109.5 . . ?
H9BA_45 C9B_45 H9BB_45 109.5 . . ?
C4B_45 C9B_45 H9BC_45 109.5 . . ?
H9BA_45 C9B_45 H9BC_45 109.5 . . ?
H9BB_45 C9B_45 H9BC_45 109.5 . . ?
C3B_45 C8B_45 H8BA_45 109.5 . . ?
C3B_45 C8B_45 H8BB_45 109.5 . . ?
H8BA_45 C8B_45 H8BB_45 109.5 . . ?
C3B_45 C8B_45 H8BC_45 109.5 . . ?
H8BA_45 C8B_45 H8BC_45 109.5 . . ?
H8BB_45 C8B_45 H8BC_45 109.5 . . ?
C2B_45 C7B_45 H7BA_45 109.5 . . ?
C2B_45 C7B_45 H7BB_45 109.5 . . ?
H7BA_45 C7B_45 H7BB_45 109.5 . . ?
C2B_45 C7B_45 H7BC_45 109.5 . . ?
H7BA_45 C7B_45 H7BC_45 109.5 . . ?
H7BB_45 C7B_45 H7BC_45 109.5 . . ?
C1B_45 C6B_45 H6BA_45 109.5 . . ?
C1B_45 C6B_45 H6BB_45 109.5 . . ?
H6BA_45 C6B_45 H6BB_45 109.5 . . ?
C1B_45 C6B_45 H6BC_45 109.5 . . ?
H6BA_45 C6B_45 H6BC_45 109.5 . . ?
H6BB_45 C6B_45 H6BC_45 109.5 . . ?
C2C_45 C1C_45 C5C_45 106.8(3) . . ?
C2C_45 C1C_45 C6C_45 124.9(3) . . ?
C5C_45 C1C_45 C6C_45 128.0(3) . . ?
C2C_45 C1C_45 Al3_45 71.54(18) . . ?
C5C_45 C1C_45 Al3_45 71.32(17) . . ?
C6C_45 C1C_45 Al3_45 126.7(2) . . ?
C3C_45 C2C_45 C1C_45 109.4(3) . . ?
C3C_45 C2C_45 C7C_45 125.7(3) . . ?
C1C_45 C2C_45 C7C_45 124.7(3) . . ?
C3C_45 C2C_45 Al3_45 72.58(19) . . ?
C1C_45 C2C_45 Al3_45 71.29(17) . . ?
C7C_45 C2C_45 Al3_45 126.3(2) . . ?
C2C_45 C3C_45 C4C_45 107.9(3) . . ?
C2C_45 C3C_45 C8C_45 126.8(4) . . ?
C4C_45 C3C_45 C8C_45 125.3(4) . . ?
C2C_45 C3C_45 Al3_45 70.92(18) . . ?
C4C_45 C3C_45 Al3_45 71.4(2) . . ?
C8C_45 C3C_45 Al3_45 124.4(3) . . ?
C3C_45 C4C_45 C5C_45 108.2(3) . . ?
C3C_45 C4C_45 C9C_45 125.5(4) . . ?
C5C_45 C4C_45 C9C_45 126.3(4) . . ?
C3C_45 C4C_45 Al3_45 72.08(19) . . ?
C5C_45 C4C_45 Al3_45 70.81(19) . . ?
C9C_45 C4C_45 Al3_45 123.7(3) . . ?
C1C_45 C5C_45 C4C_45 107.6(3) . . ?
C1C_45 C5C_45 C10C_45 125.5(4) . . ?
C4C_45 C5C_45 C10C_45 126.8(4) . . ?
C1C_45 C5C_45 Al3_45 71.20(17) . . ?
C4C_45 C5C_45 Al3_45 71.86(19) . . ?
C10C_45 C5C_45 Al3_45 122.3(3) . . ?
C5C_45 C10C_45 H10G_45 109.5 . . ?
C5C_45 C10C_45 H10H_45 109.5 . . ?
H10G_45 C10C_45 H10H_45 109.5 . . ?
C5C_45 C10C_45 H10I_45 109.5 . . ?
H10G_45 C10C_45 H10I_45 109.5 . . ?
H10H_45 C10C_45 H10I_45 109.5 . . ?
C4C_45 C9C_45 H9CA_45 109.5 . . ?
C4C_45 C9C_45 H9CB_45 109.5 . . ?
H9CA_45 C9C_45 H9CB_45 109.5 . . ?
C4C_45 C9C_45 H9CC_45 109.5 . . ?
H9CA_45 C9C_45 H9CC_45 109.5 . . ?
H9CB_45 C9C_45 H9CC_45 109.5 . . ?
C3C_45 C8C_45 H8CA_45 109.5 . . ?
C3C_45 C8C_45 H8CB_45 109.5 . . ?
H8CA_45 C8C_45 H8CB_45 109.5 . . ?
C3C_45 C8C_45 H8CC_45 109.5 . . ?
H8CA_45 C8C_45 H8CC_45 109.5 . . ?
H8CB_45 C8C_45 H8CC_45 109.5 . . ?
C2C_45 C7C_45 H7CA_45 109.5 . . ?
C2C_45 C7C_45 H7CB_45 109.5 . . ?
H7CA_45 C7C_45 H7CB_45 109.5 . . ?
C2C_45 C7C_45 H7CC_45 109.5 . . ?
H7CA_45 C7C_45 H7CC_45 109.5 . . ?
H7CB_45 C7C_45 H7CC_45 109.5 . . ?
C1C_45 C6C_45 H6CA_45 109.5 . . ?
C1C_45 C6C_45 H6CB_45 109.5 . . ?
H6CA_45 C6C_45 H6CB_45 109.5 . . ?
C1C_45 C6C_45 H6CC_45 109.5 . . ?
H6CA_45 C6C_45 H6CC_45 109.5 . . ?
H6CB_45 C6C_45 H6CC_45 109.5 . . ?
Al1_66 In1_66 Al3_66 68.01(6) . . ?
Al1_66 In1_66 Al2_66 67.87(6) . . ?
Al3_66 In1_66 Al2_66 69.98(5) . . ?
C5B_66 Al2_66 C1B_66 37.54(12) . . ?
C5B_66 Al2_66 C2B_66 62.22(13) . . ?
C1B_66 Al2_66 C2B_66 37.06(13) . . ?
C5B_66 Al2_66 C4B_66 37.30(13) . . ?
C1B_66 Al2_66 C4B_66 62.30(13) . . ?
C2B_66 Al2_66 C4B_66 61.97(13) . . ?
C5B_66 Al2_66 C3B_66 61.98(13) . . ?
C1B_66 Al2_66 C3B_66 61.76(13) . . ?
C2B_66 Al2_66 C3B_66 36.79(13) . . ?
C4B_66 Al2_66 C3B_66 37.05(13) . . ?
C5B_66 Al2_66 In1_66 152.52(11) . . ?
C1B_66 Al2_66 In1_66 164.70(11) . . ?
C2B_66 Al2_66 In1_66 128.52(11) . . ?
C4B_66 Al2_66 In1_66 119.75(11) . . ?
C3B_66 Al2_66 In1_66 109.82(10) . . ?
C1C_66 Al3_66 C2C_66 38.08(12) . . ?
C1C_66 Al3_66 C5C_66 37.56(12) . . ?
C2C_66 Al3_66 C5C_66 62.82(13) . . ?
C1C_66 Al3_66 C3C_66 63.04(13) . . ?
C2C_66 Al3_66 C3C_66 37.42(12) . . ?
C5C_66 Al3_66 C3C_66 62.49(13) . . ?
C1C_66 Al3_66 C4C_66 62.53(13) . . ?
C2C_66 Al3_66 C4C_66 62.21(13) . . ?
C5C_66 Al3_66 C4C_66 37.25(12) . . ?
C3C_66 Al3_66 C4C_66 37.03(12) . . ?
C1C_66 Al3_66 In1_66 155.28(13) . . ?
C2C_66 Al3_66 In1_66 166.11(13) . . ?
C5C_66 Al3_66 In1_66 125.31(12) . . ?
C3C_66 Al3_66 In1_66 132.57(13) . . ?
C4C_66 Al3_66 In1_66 116.16(12) . . ?
C2A_66 Al1_66 C1A_66 37.72(13) . . ?
C2A_66 Al1_66 C3A_66 37.06(12) . . ?
C1A_66 Al1_66 C3A_66 61.92(13) . . ?
C2A_66 Al1_66 C5A_66 62.44(14) . . ?
C1A_66 Al1_66 C5A_66 37.20(16) . . ?
C3A_66 Al1_66 C5A_66 61.50(13) . . ?
C2A_66 Al1_66 C4A_66 62.11(14) . . ?
C1A_66 Al1_66 C4A_66 61.65(15) . . ?
C3A_66 Al1_66 C4A_66 36.99(12) . . ?
C5A_66 Al1_66 C4A_66 36.44(14) . . ?
C2A_66 Al1_66 In1_66 168.27(14) . . ?
C1A_66 Al1_66 In1_66 152.55(14) . . ?
C3A_66 Al1_66 In1_66 133.37(14) . . ?
C5A_66 Al1_66 In1_66 122.48(14) . . ?
C4A_66 Al1_66 In1_66 114.57(14) . . ?
C5A_66 C1A_66 C2A_66 107.9(3) . . ?
C5A_66 C1A_66 C6A_66 126.0(4) . . ?
C2A_66 C1A_66 C6A_66 125.9(4) . . ?
C5A_66 C1A_66 Al1_66 72.3(2) . . ?
C2A_66 C1A_66 Al1_66 70.92(19) . . ?
C6A_66 C1A_66 Al1_66 125.9(3) . . ?
C3A_66 C2A_66 C1A_66 107.1(3) . . ?
C3A_66 C2A_66 C7A_66 126.1(3) . . ?
C1A_66 C2A_66 C7A_66 126.8(3) . . ?
C3A_66 C2A_66 Al1_66 72.0(2) . . ?
C1A_66 C2A_66 Al1_66 71.4(2) . . ?
C7A_66 C2A_66 Al1_66 124.2(3) . . ?
C2A_66 C3A_66 C4A_66 108.7(3) . . ?
C2A_66 C3A_66 C8A_66 125.9(3) . . ?
C4A_66 C3A_66 C8A_66 125.4(3) . . ?
C2A_66 C3A_66 Al1_66 70.96(19) . . ?
C4A_66 C3A_66 Al1_66 72.15(19) . . ?
C8A_66 C3A_66 Al1_66 124.0(2) . . ?
C5A_66 C4A_66 C3A_66 108.2(3) . . ?
C5A_66 C4A_66 C9A_66 126.7(4) . . ?
C3A_66 C4A_66 C9A_66 125.1(4) . . ?
C5A_66 C4A_66 Al1_66 71.7(2) . . ?
C3A_66 C4A_66 Al1_66 70.86(19) . . ?
C9A_66 C4A_66 Al1_66 122.3(3) . . ?
C4A_66 C5A_66 C1A_66 108.1(3) . . ?
C4A_66 C5A_66 C10A_66 125.9(5) . . ?
C1A_66 C5A_66 C10A_66 126.0(4) . . ?
C4A_66 C5A_66 Al1_66 71.8(2) . . ?
C1A_66 C5A_66 Al1_66 70.5(2) . . ?
C10A_66 C5A_66 Al1_66 122.6(3) . . ?
C5A_66 C10A_66 H10A_66 109.5 . . ?
C5A_66 C10A_66 H10B_66 109.5 . . ?
H10A_66 C10A_66 H10B_66 109.5 . . ?
C5A_66 C10A_66 H10C_66 109.5 . . ?
H10A_66 C10A_66 H10C_66 109.5 . . ?
H10B_66 C10A_66 H10C_66 109.5 . . ?
C4A_66 C9A_66 H9AA_66 109.5 . . ?
C4A_66 C9A_66 H9AB_66 109.5 . . ?
H9AA_66 C9A_66 H9AB_66 109.5 . . ?
C4A_66 C9A_66 H9AC_66 109.5 . . ?
H9AA_66 C9A_66 H9AC_66 109.5 . . ?
H9AB_66 C9A_66 H9AC_66 109.5 . . ?
C3A_66 C8A_66 H8AA_66 109.5 . . ?
C3A_66 C8A_66 H8AB_66 109.5 . . ?
H8AA_66 C8A_66 H8AB_66 109.5 . . ?
C3A_66 C8A_66 H8AC_66 109.5 . . ?
H8AA_66 C8A_66 H8AC_66 109.5 . . ?
H8AB_66 C8A_66 H8AC_66 109.5 . . ?
C2A_66 C7A_66 H7AA_66 109.5 . . ?
C2A_66 C7A_66 H7AB_66 109.5 . . ?
H7AA_66 C7A_66 H7AB_66 109.5 . . ?
C2A_66 C7A_66 H7AC_66 109.5 . . ?
H7AA_66 C7A_66 H7AC_66 109.5 . . ?
H7AB_66 C7A_66 H7AC_66 109.5 . . ?
C1A_66 C6A_66 H6AA_66 109.5 . . ?
C1A_66 C6A_66 H6AB_66 109.5 . . ?
H6AA_66 C6A_66 H6AB_66 109.5 . . ?
C1A_66 C6A_66 H6AC_66 109.5 . . ?
H6AA_66 C6A_66 H6AC_66 109.5 . . ?
H6AB_66 C6A_66 H6AC_66 109.5 . . ?
C2B_66 C1B_66 C5B_66 107.9(3) . . ?
C2B_66 C1B_66 C6B_66 127.4(3) . . ?
C5B_66 C1B_66 C6B_66 124.5(3) . . ?
C2B_66 C1B_66 Al2_66 71.93(19) . . ?
C5B_66 C1B_66 Al2_66 70.98(19) . . ?
C6B_66 C1B_66 Al2_66 126.2(3) . . ?
C3B_66 C2B_66 C1B_66 108.3(3) . . ?
C3B_66 C2B_66 C7B_66 125.1(4) . . ?
C1B_66 C2B_66 C7B_66 126.6(4) . . ?
C3B_66 C2B_66 Al2_66 72.13(19) . . ?
C1B_66 C2B_66 Al2_66 71.01(19) . . ?
C7B_66 C2B_66 Al2_66 123.7(3) . . ?
C2B_66 C3B_66 C4B_66 108.4(3) . . ?
C2B_66 C3B_66 C8B_66 124.5(4) . . ?
C4B_66 C3B_66 C8B_66 127.1(4) . . ?
C2B_66 C3B_66 Al2_66 71.08(19) . . ?
C4B_66 C3B_66 Al2_66 71.15(19) . . ?
C8B_66 C3B_66 Al2_66 123.0(3) . . ?
C5B_66 C4B_66 C3B_66 107.5(3) . . ?
C5B_66 C4B_66 C9B_66 126.1(4) . . ?
C3B_66 C4B_66 C9B_66 126.4(4) . . ?
C5B_66 C4B_66 Al2_66 70.43(19) . . ?
C3B_66 C4B_66 Al2_66 71.80(19) . . ?
C9B_66 C4B_66 Al2_66 123.5(3) . . ?
C4B_66 C5B_66 C1B_66 108.0(3) . . ?
C4B_66 C5B_66 C10B_66 125.9(3) . . ?
C1B_66 C5B_66 C10B_66 125.8(4) . . ?
C4B_66 C5B_66 Al2_66 72.26(19) . . ?
C1B_66 C5B_66 Al2_66 71.48(19) . . ?
C10B_66 C5B_66 Al2_66 126.7(2) . . ?
C5B_66 C10B_66 H10D_66 109.5 . . ?
C5B_66 C10B_66 H10E_66 109.5 . . ?
H10D_66 C10B_66 H10E_66 109.5 . . ?
C5B_66 C10B_66 H10F_66 109.5 . . ?
H10D_66 C10B_66 H10F_66 109.5 . . ?
H10E_66 C10B_66 H10F_66 109.5 . . ?
C4B_66 C9B_66 H9BA_66 109.5 . . ?
C4B_66 C9B_66 H9BB_66 109.5 . . ?
H9BA_66 C9B_66 H9BB_66 109.5 . . ?
C4B_66 C9B_66 H9BC_66 109.5 . . ?
H9BA_66 C9B_66 H9BC_66 109.5 . . ?
H9BB_66 C9B_66 H9BC_66 109.5 . . ?
C3B_66 C8B_66 H8BA_66 109.5 . . ?
C3B_66 C8B_66 H8BB_66 109.5 . . ?
H8BA_66 C8B_66 H8BB_66 109.5 . . ?
C3B_66 C8B_66 H8BC_66 109.5 . . ?
H8BA_66 C8B_66 H8BC_66 109.5 . . ?
H8BB_66 C8B_66 H8BC_66 109.5 . . ?
C2B_66 C7B_66 H7BA_66 109.5 . . ?
C2B_66 C7B_66 H7BB_66 109.5 . . ?
H7BA_66 C7B_66 H7BB_66 109.5 . . ?
C2B_66 C7B_66 H7BC_66 109.5 . . ?
H7BA_66 C7B_66 H7BC_66 109.5 . . ?
H7BB_66 C7B_66 H7BC_66 109.5 . . ?
C1B_66 C6B_66 H6BA_66 109.5 . . ?
C1B_66 C6B_66 H6BB_66 109.5 . . ?
H6BA_66 C6B_66 H6BB_66 109.5 . . ?
C1B_66 C6B_66 H6BC_66 109.5 . . ?
H6BA_66 C6B_66 H6BC_66 109.5 . . ?
H6BB_66 C6B_66 H6BC_66 109.5 . . ?
C5C_66 C1C_66 C2C_66 107.6(3) . . ?
C5C_66 C1C_66 C6C_66 126.9(3) . . ?
C2C_66 C1C_66 C6C_66 125.5(3) . . ?
C5C_66 C1C_66 Al3_66 72.18(19) . . ?
C2C_66 C1C_66 Al3_66 71.13(19) . . ?
C6C_66 C1C_66 Al3_66 124.2(3) . . ?
C3C_66 C2C_66 C1C_66 108.3(3) . . ?
C3C_66 C2C_66 C7C_66 127.2(3) . . ?
C1C_66 C2C_66 C7C_66 124.2(3) . . ?
C3C_66 C2C_66 Al3_66 72.6(2) . . ?
C1C_66 C2C_66 Al3_66 70.79(19) . . ?
C7C_66 C2C_66 Al3_66 126.9(3) . . ?
C4C_66 C3C_66 C2C_66 107.6(3) . . ?
C4C_66 C3C_66 C8C_66 125.8(3) . . ?
C2C_66 C3C_66 C8C_66 126.7(3) . . ?
C4C_66 C3C_66 Al3_66 71.67(19) . . ?
C2C_66 C3C_66 Al3_66 70.03(19) . . ?
C8C_66 C3C_66 Al3_66 124.3(3) . . ?
C3C_66 C4C_66 C5C_66 108.6(3) . . ?
C3C_66 C4C_66 C9C_66 126.1(3) . . ?
C5C_66 C4C_66 C9C_66 125.3(3) . . ?
C3C_66 C4C_66 Al3_66 71.29(18) . . ?
C5C_66 C4C_66 Al3_66 70.70(18) . . ?
C9C_66 C4C_66 Al3_66 124.3(3) . . ?
C1C_66 C5C_66 C4C_66 107.9(3) . . ?
C1C_66 C5C_66 C10C_66 126.6(3) . . ?
C4C_66 C5C_66 C10C_66 125.5(3) . . ?
C1C_66 C5C_66 Al3_66 70.27(18) . . ?
C4C_66 C5C_66 Al3_66 72.05(18) . . ?
C10C_66 C5C_66 Al3_66 123.7(3) . . ?
C5C_66 C10C_66 H10G_66 109.5 . . ?
C5C_66 C10C_66 H10H_66 109.5 . . ?
H10G_66 C10C_66 H10H_66 109.5 . . ?
C5C_66 C10C_66 H10I_66 109.5 . . ?
H10G_66 C10C_66 H10I_66 109.5 . . ?
H10H_66 C10C_66 H10I_66 109.5 . . ?
C4C_66 C9C_66 H9CA_66 109.5 . . ?
C4C_66 C9C_66 H9CB_66 109.5 . . ?
H9CA_66 C9C_66 H9CB_66 109.5 . . ?
C4C_66 C9C_66 H9CC_66 109.5 . . ?
H9CA_66 C9C_66 H9CC_66 109.5 . . ?
H9CB_66 C9C_66 H9CC_66 109.5 . . ?
C3C_66 C8C_66 H8CA_66 109.5 . . ?
C3C_66 C8C_66 H8CB_66 109.5 . . ?
H8CA_66 C8C_66 H8CB_66 109.5 . . ?
C3C_66 C8C_66 H8CC_66 109.5 . . ?
H8CA_66 C8C_66 H8CC_66 109.5 . . ?
H8CB_66 C8C_66 H8CC_66 109.5 . . ?
C2C_66 C7C_66 H7CA_66 109.5 . . ?
C2C_66 C7C_66 H7CB_66 109.5 . . ?
H7CA_66 C7C_66 H7CB_66 109.5 . . ?
C2C_66 C7C_66 H7CC_66 109.5 . . ?
H7CA_66 C7C_66 H7CC_66 109.5 . . ?
H7CB_66 C7C_66 H7CC_66 109.5 . . ?
C1C_66 C6C_66 H6CA_66 109.5 . . ?
C1C_66 C6C_66 H6CB_66 109.5 . . ?
H6CA_66 C6C_66 H6CB_66 109.5 . . ?
C1C_66 C6C_66 H6CC_66 109.5 . . ?
H6CA_66 C6C_66 H6CC_66 109.5 . . ?
H6CB_66 C6C_66 H6CC_66 109.5 . . ?
Al3_68 In1_68 Al2_68 68.25(4) . . ?
Al3_68 In1_68 Al1_68 67.73(4) . . ?
Al2_68 In1_68 Al1_68 68.04(4) . . ?
C5B_68 Al2_68 C4B_68 37.92(19) . . ?
C5B_68 Al2_68 C3B_68 63.09(19) . . ?
C4B_68 Al2_68 C3B_68 38.0(2) . . ?
C5B_68 Al2_68 C1B_68 37.32(19) . . ?
C4B_68 Al2_68 C1B_68 62.48(19) . . ?
C3B_68 Al2_68 C1B_68 61.94(17) . . ?
C5B_68 Al2_68 C2B_68 62.49(19) . . ?
C4B_68 Al2_68 C2B_68 62.7(2) . . ?
C3B_68 Al2_68 C2B_68 37.04(19) . . ?
C1B_68 Al2_68 C2B_68 36.84(16) . . ?
C5B_68 Al2_68 In1_68 153.57(17) . . ?
C4B_68 Al2_68 In1_68 126.12(16) . . ?
C3B_68 Al2_68 In1_68 119.56(14) . . ?
C1B_68 Al2_68 In1_68 169.10(14) . . ?
C2B_68 Al2_68 In1_68 137.37(12) . . ?
C1C_68 Al3_68 C2C_68 37.54(16) . . ?
C1C_68 Al3_68 C5C_68 37.82(15) . . ?
C2C_68 Al3_68 C5C_68 62.90(15) . . ?
C1C_68 Al3_68 C3C_68 61.99(14) . . ?
C2C_68 Al3_68 C3C_68 37.00(14) . . ?
C5C_68 Al3_68 C3C_68 62.08(13) . . ?
C1C_68 Al3_68 C4C_68 61.83(14) . . ?
C2C_68 Al3_68 C4C_68 61.91(14) . . ?
C5C_68 Al3_68 C4C_68 36.74(13) . . ?
C3C_68 Al3_68 C4C_68 36.92(12) . . ?
C1C_68 Al3_68 In1_68 158.30(13) . . ?
C2C_68 Al3_68 In1_68 163.09(12) . . ?
C5C_68 Al3_68 In1_68 126.11(12) . . ?
C3C_68 Al3_68 In1_68 130.25(11) . . ?
C4C_68 Al3_68 In1_68 115.26(10) . . ?
C1A_68 Al1_68 C2A_68 37.42(18) . . ?
C1A_68 Al1_68 C4A_68 62.21(16) . . ?
C2A_68 Al1_68 C4A_68 61.80(16) . . ?
C1A_68 Al1_68 C5A_68 37.45(16) . . ?
C2A_68 Al1_68 C5A_68 62.26(18) . . ?
C4A_68 Al1_68 C5A_68 37.15(17) . . ?
C1A_68 Al1_68 C3A_68 62.62(17) . . ?
C2A_68 Al1_68 C3A_68 37.24(15) . . ?
C4A_68 Al1_68 C3A_68 37.05(18) . . ?
C5A_68 Al1_68 C3A_68 62.38(19) . . ?
C1A_68 Al1_68 In1_68 155.66(15) . . ?
C2A_68 Al1_68 In1_68 163.93(14) . . ?
C4A_68 Al1_68 In1_68 112.10(12) . . ?
C5A_68 Al1_68 In1_68 123.07(13) . . ?
C3A_68 Al1_68 In1_68 128.73(12) . . ?
C2A_68 C1A_68 C5A_68 107.6(4) . . ?
C2A_68 C1A_68 C6A_68 125.0(4) . . ?
C5A_68 C1A_68 C6A_68 127.2(5) . . ?
C2A_68 C1A_68 Al1_68 71.4(2) . . ?
C5A_68 C1A_68 Al1_68 71.8(2) . . ?
C6A_68 C1A_68 Al1_68 126.9(3) . . ?
C3A_68 C2A_68 C1A_68 108.8(4) . . ?
C3A_68 C2A_68 C7A_68 126.8(5) . . ?
C1A_68 C2A_68 C7A_68 124.2(4) . . ?
C3A_68 C2A_68 Al1_68 72.1(2) . . ?
C1A_68 C2A_68 Al1_68 71.2(2) . . ?
C7A_68 C2A_68 Al1_68 126.3(3) . . ?
C4A_68 C3A_68 C2A_68 107.0(4) . . ?
C4A_68 C3A_68 C8A_68 126.0(4) . . ?
C2A_68 C3A_68 C8A_68 127.0(5) . . ?
C4A_68 C3A_68 Al1_68 71.2(2) . . ?
C2A_68 C3A_68 Al1_68 70.7(2) . . ?
C8A_68 C3A_68 Al1_68 124.0(3) . . ?
C3A_68 C4A_68 C5A_68 109.1(4) . . ?
C3A_68 C4A_68 C9A_68 124.9(5) . . ?
C5A_68 C4A_68 C9A_68 126.0(5) . . ?
C3A_68 C4A_68 Al1_68 71.7(2) . . ?
C5A_68 C4A_68 Al1_68 71.4(2) . . ?
C9A_68 C4A_68 Al1_68 122.5(3) . . ?
C4A_68 C5A_68 C1A_68 107.5(4) . . ?
C4A_68 C5A_68 C10A_68 125.9(5) . . ?
C1A_68 C5A_68 C10A_68 126.6(5) . . ?
C4A_68 C5A_68 Al1_68 71.4(2) . . ?
C1A_68 C5A_68 Al1_68 70.8(2) . . ?
C10A_68 C5A_68 Al1_68 122.8(3) . . ?
C5A_68 C10A_68 H10A_68 109.5 . . ?
C5A_68 C10A_68 H10B_68 109.5 . . ?
H10A_68 C10A_68 H10B_68 109.5 . . ?
C5A_68 C10A_68 H10C_68 109.5 . . ?
H10A_68 C10A_68 H10C_68 109.5 . . ?
H10B_68 C10A_68 H10C_68 109.5 . . ?
C4A_68 C9A_68 H9AA_68 109.5 . . ?
C4A_68 C9A_68 H9AB_68 109.5 . . ?
H9AA_68 C9A_68 H9AB_68 109.5 . . ?
C4A_68 C9A_68 H9AC_68 109.5 . . ?
H9AA_68 C9A_68 H9AC_68 109.5 . . ?
H9AB_68 C9A_68 H9AC_68 109.5 . . ?
C3A_68 C8A_68 H8AA_68 109.5 . . ?
C3A_68 C8A_68 H8AB_68 109.5 . . ?
H8AA_68 C8A_68 H8AB_68 109.5 . . ?
C3A_68 C8A_68 H8AC_68 109.5 . . ?
H8AA_68 C8A_68 H8AC_68 109.5 . . ?
H8AB_68 C8A_68 H8AC_68 109.5 . . ?
C2A_68 C7A_68 H7AA_68 109.5 . . ?
C2A_68 C7A_68 H7AB_68 109.5 . . ?
H7AA_68 C7A_68 H7AB_68 109.5 . . ?
C2A_68 C7A_68 H7AC_68 109.5 . . ?
H7AA_68 C7A_68 H7AC_68 109.5 . . ?
H7AB_68 C7A_68 H7AC_68 109.5 . . ?
C1A_68 C6A_68 H6AA_68 109.5 . . ?
C1A_68 C6A_68 H6AB_68 109.5 . . ?
H6AA_68 C6A_68 H6AB_68 109.5 . . ?
C1A_68 C6A_68 H6AC_68 109.5 . . ?
H6AA_68 C6A_68 H6AC_68 109.5 . . ?
H6AB_68 C6A_68 H6AC_68 109.5 . . ?
C2B_68 C1B_68 C5B_68 109.4(4) . . ?
C2B_68 C1B_68 C6B_68 126.5(5) . . ?
C5B_68 C1B_68 C6B_68 124.0(5) . . ?
C2B_68 C1B_68 Al2_68 72.2(3) . . ?
C5B_68 C1B_68 Al2_68 70.9(3) . . ?
C6B_68 C1B_68 Al2_68 125.6(3) . . ?
C1B_68 C2B_68 C3B_68 108.1(5) . . ?
C1B_68 C2B_68 C7B_68 126.2(6) . . ?
C3B_68 C2B_68 C7B_68 125.8(5) . . ?
C1B_68 C2B_68 Al2_68 71.0(3) . . ?
C3B_68 C2B_68 Al2_68 70.9(3) . . ?
C7B_68 C2B_68 Al2_68 123.9(4) . . ?
C2B_68 C3B_68 C4B_68 108.1(4) . . ?
C2B_68 C3B_68 C8B_68 126.3(7) . . ?
C4B_68 C3B_68 C8B_68 125.5(7) . . ?
C2B_68 C3B_68 Al2_68 72.1(3) . . ?
C4B_68 C3B_68 Al2_68 70.9(3) . . ?
C8B_68 C3B_68 Al2_68 123.4(4) . . ?
C5B_68 C4B_68 C3B_68 107.0(5) . . ?
C5B_68 C4B_68 C9B_68 125.3(7) . . ?
C3B_68 C4B_68 C9B_68 127.7(6) . . ?
C5B_68 C4B_68 Al2_68 70.7(3) . . ?
C3B_68 C4B_68 Al2_68 71.1(3) . . ?
C9B_68 C4B_68 Al2_68 124.0(5) . . ?
C1B_68 C5B_68 C4B_68 107.4(4) . . ?
C1B_68 C5B_68 C10B_68 124.8(6) . . ?
C4B_68 C5B_68 C10B_68 127.5(6) . . ?
C1B_68 C5B_68 Al2_68 71.8(2) . . ?
C4B_68 C5B_68 Al2_68 71.4(3) . . ?
C10B_68 C5B_68 Al2_68 126.4(5) . . ?
C5B_68 C10B_68 H10D_68 109.5 . . ?
C5B_68 C10B_68 H10E_68 109.5 . . ?
H10D_68 C10B_68 H10E_68 109.5 . . ?
C5B_68 C10B_68 H10F_68 109.5 . . ?
H10D_68 C10B_68 H10F_68 109.5 . . ?
H10E_68 C10B_68 H10F_68 109.5 . . ?
C4B_68 C9B_68 H9BA_68 109.5 . . ?
C4B_68 C9B_68 H9BB_68 109.5 . . ?
H9BA_68 C9B_68 H9BB_68 109.5 . . ?
C4B_68 C9B_68 H9BC_68 109.5 . . ?
H9BA_68 C9B_68 H9BC_68 109.5 . . ?
H9BB_68 C9B_68 H9BC_68 109.5 . . ?
C3B_68 C8B_68 H8BA_68 109.5 . . ?
C3B_68 C8B_68 H8BB_68 109.5 . . ?
H8BA_68 C8B_68 H8BB_68 109.5 . . ?
C3B_68 C8B_68 H8BC_68 109.5 . . ?
H8BA_68 C8B_68 H8BC_68 109.5 . . ?
H8BB_68 C8B_68 H8BC_68 109.5 . . ?
C2B_68 C7B_68 H7BA_68 109.5 . . ?
C2B_68 C7B_68 H7BB_68 109.5 . . ?
H7BA_68 C7B_68 H7BB_68 109.5 . . ?
C2B_68 C7B_68 H7BC_68 109.5 . . ?
H7BA_68 C7B_68 H7BC_68 109.5 . . ?
H7BB_68 C7B_68 H7BC_68 109.5 . . ?
C1B_68 C6B_68 H6BA_68 109.5 . . ?
C1B_68 C6B_68 H6BB_68 109.5 . . ?
H6BA_68 C6B_68 H6BB_68 109.5 . . ?
C1B_68 C6B_68 H6BC_68 109.5 . . ?
H6BA_68 C6B_68 H6BC_68 109.5 . . ?
H6BB_68 C6B_68 H6BC_68 109.5 . . ?
C2C_68 C1C_68 C5C_68 108.3(3) . . ?
C2C_68 C1C_68 C6C_68 125.0(5) . . ?
C5C_68 C1C_68 C6C_68 126.5(5) . . ?
C2C_68 C1C_68 Al3_68 71.4(2) . . ?
C5C_68 C1C_68 Al3_68 72.0(2) . . ?
C6C_68 C1C_68 Al3_68 126.0(3) . . ?
C3C_68 C2C_68 C1C_68 107.7(3) . . ?
C3C_68 C2C_68 C7C_68 126.9(4) . . ?
C1C_68 C2C_68 C7C_68 125.2(4) . . ?
C3C_68 C2C_68 Al3_68 72.3(2) . . ?
C1C_68 C2C_68 Al3_68 71.0(2) . . ?
C7C_68 C2C_68 Al3_68 125.9(3) . . ?
C2C_68 C3C_68 C4C_68 108.2(3) . . ?
C2C_68 C3C_68 C8C_68 126.3(4) . . ?
C4C_68 C3C_68 C8C_68 125.5(4) . . ?
C2C_68 C3C_68 Al3_68 70.7(2) . . ?
C4C_68 C3C_68 Al3_68 71.82(19) . . ?
C8C_68 C3C_68 Al3_68 123.6(3) . . ?
C5C_68 C4C_68 C3C_68 109.1(3) . . ?
C5C_68 C4C_68 C9C_68 125.5(4) . . ?
C3C_68 C4C_68 C9C_68 125.4(4) . . ?
C5C_68 C4C_68 Al3_68 71.3(2) . . ?
C3C_68 C4C_68 Al3_68 71.26(19) . . ?
C9C_68 C4C_68 Al3_68 121.8(3) . . ?
C4C_68 C5C_68 C1C_68 106.7(3) . . ?
C4C_68 C5C_68 C10C_68 125.6(4) . . ?
C1C_68 C5C_68 C10C_68 127.7(4) . . ?
C4C_68 C5C_68 Al3_68 71.93(19) . . ?
C1C_68 C5C_68 Al3_68 70.1(2) . . ?
C10C_68 C5C_68 Al3_68 123.0(3) . . ?
C5C_68 C10C_68 H10G_68 109.5 . . ?
C5C_68 C10C_68 H10H_68 109.5 . . ?
H10G_68 C10C_68 H10H_68 109.5 . . ?
C5C_68 C10C_68 H10I_68 109.5 . . ?
H10G_68 C10C_68 H10I_68 109.5 . . ?
H10H_68 C10C_68 H10I_68 109.5 . . ?
C4C_68 C9C_68 H9CA_68 109.5 . . ?
C4C_68 C9C_68 H9CB_68 109.5 . . ?
H9CA_68 C9C_68 H9CB_68 109.5 . . ?
C4C_68 C9C_68 H9CC_68 109.5 . . ?
H9CA_68 C9C_68 H9CC_68 109.5 . . ?
H9CB_68 C9C_68 H9CC_68 109.5 . . ?
C3C_68 C8C_68 H8CA_68 109.5 . . ?
C3C_68 C8C_68 H8CB_68 109.5 . . ?
H8CA_68 C8C_68 H8CB_68 109.5 . . ?
C3C_68 C8C_68 H8CC_68 109.5 . . ?
H8CA_68 C8C_68 H8CC_68 109.5 . . ?
H8CB_68 C8C_68 H8CC_68 109.5 . . ?
C2C_68 C7C_68 H7CA_68 109.5 . . ?
C2C_68 C7C_68 H7CB_68 109.5 . . ?
H7CA_68 C7C_68 H7CB_68 109.5 . . ?
C2C_68 C7C_68 H7CC_68 109.5 . . ?
H7CA_68 C7C_68 H7CC_68 109.5 . . ?
H7CB_68 C7C_68 H7CC_68 109.5 . . ?
C1C_68 C6C_68 H6CA_68 109.5 . . ?
C1C_68 C6C_68 H6CB_68 109.5 . . ?
H6CA_68 C6C_68 H6CB_68 109.5 . . ?
C1C_68 C6C_68 H6CC_68 109.5 . . ?
H6CA_68 C6C_68 H6CC_68 109.5 . . ?
H6CB_68 C6C_68 H6CC_68 109.5 . . ?
Al1_69 In1_69 Al2_69 70.18(4) . . ?
Al1_69 In1_69 Al3_69 68.97(4) . . ?
Al2_69 In1_69 Al3_69 69.41(4) . . ?
C5B_69 Al2_69 C4B_69 38.01(17) . . ?
C5B_69 Al2_69 C1B_69 37.21(17) . . ?
C4B_69 Al2_69 C1B_69 62.78(17) . . ?
C5B_69 Al2_69 C2B_69 61.84(15) . . ?
C4B_69 Al2_69 C2B_69 61.69(17) . . ?
C1B_69 Al2_69 C2B_69 37.27(13) . . ?
C5B_69 Al2_69 C3B_69 62.33(14) . . ?
C4B_69 Al2_69 C3B_69 36.99(15) . . ?
C1B_69 Al2_69 C3B_69 62.27(15) . . ?
C2B_69 Al2_69 C3B_69 36.64(16) . . ?
C5B_69 Al2_69 In1_69 154.99(15) . . ?
C4B_69 Al2_69 In1_69 126.46(14) . . ?
C1B_69 Al2_69 In1_69 167.80(13) . . ?
C2B_69 Al2_69 In1_69 136.09(10) . . ?
C3B_69 Al2_69 In1_69 119.10(11) . . ?
C2C_69 Al3_69 C1C_69 37.33(15) . . ?
C2C_69 Al3_69 C5C_69 62.45(16) . . ?
C1C_69 Al3_69 C5C_69 37.13(16) . . ?
C2C_69 Al3_69 C3C_69 37.36(16) . . ?
C1C_69 Al3_69 C3C_69 62.13(15) . . ?
C5C_69 Al3_69 C3C_69 62.30(15) . . ?
C2C_69 Al3_69 C4C_69 62.48(17) . . ?
C1C_69 Al3_69 C4C_69 62.16(16) . . ?
C5C_69 Al3_69 C4C_69 37.37(14) . . ?
C3C_69 Al3_69 C4C_69 37.27(16) . . ?
C2C_69 Al3_69 In1_69 171.76(12) . . ?
C1C_69 Al3_69 In1_69 150.71(12) . . ?
C5C_69 Al3_69 In1_69 122.82(12) . . ?
C3C_69 Al3_69 In1_69 137.14(13) . . ?
C4C_69 Al3_69 In1_69 117.10(13) . . ?
C1A_69 Al1_69 C2A_69 37.19(14) . . ?
C1A_69 Al1_69 C3A_69 61.60(13) . . ?
C2A_69 Al1_69 C3A_69 36.77(12) . . ?
C1A_69 Al1_69 C5A_69 37.56(15) . . ?
C2A_69 Al1_69 C5A_69 61.95(14) . . ?
C3A_69 Al1_69 C5A_69 61.07(13) . . ?
C1A_69 Al1_69 C4A_69 61.93(14) . . ?
C2A_69 Al1_69 C4A_69 61.55(13) . . ?
C3A_69 Al1_69 C4A_69 36.45(13) . . ?
C5A_69 Al1_69 C4A_69 36.59(15) . . ?
C1A_69 Al1_69 In1_69 153.13(12) . . ?
C2A_69 Al1_69 In1_69 169.29(11) . . ?
C3A_69 Al1_69 In1_69 135.68(10) . . ?
C5A_69 Al1_69 In1_69 124.29(11) . . ?
C4A_69 Al1_69 In1_69 117.26(10) . . ?
C2A_69 C1A_69 C5A_69 107.1(3) . . ?
C2A_69 C1A_69 C6A_69 126.4(5) . . ?
C5A_69 C1A_69 C6A_69 126.4(5) . . ?
C2A_69 C1A_69 Al1_69 71.44(19) . . ?
C5A_69 C1A_69 Al1_69 71.7(2) . . ?
C6A_69 C1A_69 Al1_69 126.1(3) . . ?
C3A_69 C2A_69 C1A_69 107.8(3) . . ?
C3A_69 C2A_69 C7A_69 125.5(4) . . ?
C1A_69 C2A_69 C7A_69 126.5(4) . . ?
C3A_69 C2A_69 Al1_69 72.04(19) . . ?
C1A_69 C2A_69 Al1_69 71.4(2) . . ?
C7A_69 C2A_69 Al1_69 125.5(3) . . ?
C4A_69 C3A_69 C2A_69 109.1(3) . . ?
C4A_69 C3A_69 C8A_69 125.6(4) . . ?
C2A_69 C3A_69 C8A_69 125.3(4) . . ?
C4A_69 C3A_69 Al1_69 72.30(19) . . ?
C2A_69 C3A_69 Al1_69 71.19(19) . . ?
C8A_69 C3A_69 Al1_69 123.3(3) . . ?
C3A_69 C4A_69 C5A_69 107.9(3) . . ?
C3A_69 C4A_69 C9A_69 125.4(4) . . ?
C5A_69 C4A_69 C9A_69 126.7(4) . . ?
C3A_69 C4A_69 Al1_69 71.25(19) . . ?
C5A_69 C4A_69 Al1_69 71.2(2) . . ?
C9A_69 C4A_69 Al1_69 123.7(3) . . ?
C4A_69 C5A_69 C1A_69 108.1(3) . . ?
C4A_69 C5A_69 C10A_69 125.0(5) . . ?
C1A_69 C5A_69 C10A_69 126.9(5) . . ?
C4A_69 C5A_69 Al1_69 72.2(2) . . ?
C1A_69 C5A_69 Al1_69 70.8(2) . . ?
C10A_69 C5A_69 Al1_69 122.5(3) . . ?
C5A_69 C10A_69 H10A_69 109.5 . . ?
C5A_69 C10A_69 H10B_69 109.5 . . ?
H10A_69 C10A_69 H10B_69 109.5 . . ?
C5A_69 C10A_69 H10C_69 109.5 . . ?
H10A_69 C10A_69 H10C_69 109.5 . . ?
H10B_69 C10A_69 H10C_69 109.5 . . ?
C4A_69 C9A_69 H9AA_69 109.5 . . ?
C4A_69 C9A_69 H9AB_69 109.5 . . ?
H9AA_69 C9A_69 H9AB_69 109.5 . . ?
C4A_69 C9A_69 H9AC_69 109.5 . . ?
H9AA_69 C9A_69 H9AC_69 109.5 . . ?
H9AB_69 C9A_69 H9AC_69 109.5 . . ?
C3A_69 C8A_69 H8AA_69 109.5 . . ?
C3A_69 C8A_69 H8AB_69 109.5 . . ?
H8AA_69 C8A_69 H8AB_69 109.5 . . ?
C3A_69 C8A_69 H8AC_69 109.5 . . ?
H8AA_69 C8A_69 H8AC_69 109.5 . . ?
H8AB_69 C8A_69 H8AC_69 109.5 . . ?
C2A_69 C7A_69 H7AA_69 109.5 . . ?
C2A_69 C7A_69 H7AB_69 109.5 . . ?
H7AA_69 C7A_69 H7AB_69 109.5 . . ?
C2A_69 C7A_69 H7AC_69 109.5 . . ?
H7AA_69 C7A_69 H7AC_69 109.5 . . ?
H7AB_69 C7A_69 H7AC_69 109.5 . . ?
C1A_69 C6A_69 H6AA_69 109.5 . . ?
C1A_69 C6A_69 H6AB_69 109.5 . . ?
H6AA_69 C6A_69 H6AB_69 109.5 . . ?
C1A_69 C6A_69 H6AC_69 109.5 . . ?
H6AA_69 C6A_69 H6AC_69 109.5 . . ?
H6AB_69 C6A_69 H6AC_69 109.5 . . ?
C5B_69 C1B_69 C2B_69 106.9(4) . . ?
C5B_69 C1B_69 C6B_69 126.2(4) . . ?
C2B_69 C1B_69 C6B_69 126.7(4) . . ?
C5B_69 C1B_69 Al2_69 70.4(2) . . ?
C2B_69 C1B_69 Al2_69 71.9(2) . . ?
C6B_69 C1B_69 Al2_69 126.8(3) . . ?
C3B_69 C2B_69 C1B_69 109.2(4) . . ?
C3B_69 C2B_69 C7B_69 124.5(4) . . ?
C1B_69 C2B_69 C7B_69 126.2(4) . . ?
C3B_69 C2B_69 Al2_69 72.1(2) . . ?
C1B_69 C2B_69 Al2_69 70.9(2) . . ?
C7B_69 C2B_69 Al2_69 125.9(3) . . ?
C2B_69 C3B_69 C4B_69 107.9(4) . . ?
C2B_69 C3B_69 C8B_69 125.3(4) . . ?
C4B_69 C3B_69 C8B_69 126.7(5) . . ?
C2B_69 C3B_69 Al2_69 71.3(2) . . ?
C4B_69 C3B_69 Al2_69 70.6(2) . . ?
C8B_69 C3B_69 Al2_69 124.3(3) . . ?
C3B_69 C4B_69 C5B_69 107.2(4) . . ?
C3B_69 C4B_69 C9B_69 126.5(5) . . ?
C5B_69 C4B_69 C9B_69 126.3(5) . . ?
C3B_69 C4B_69 Al2_69 72.4(2) . . ?
C5B_69 C4B_69 Al2_69 70.0(2) . . ?
C9B_69 C4B_69 Al2_69 125.0(3) . . ?
C1B_69 C5B_69 C4B_69 108.7(3) . . ?
C1B_69 C5B_69 C10B_69 124.6(5) . . ?
C4B_69 C5B_69 C10B_69 126.4(5) . . ?
C1B_69 C5B_69 Al2_69 72.4(2) . . ?
C4B_69 C5B_69 Al2_69 72.0(2) . . ?
C10B_69 C5B_69 Al2_69 126.1(3) . . ?
C5B_69 C10B_69 H10D_69 109.5 . . ?
C5B_69 C10B_69 H10E_69 109.5 . . ?
H10D_69 C10B_69 H10E_69 109.5 . . ?
C5B_69 C10B_69 H10F_69 109.5 . . ?
H10D_69 C10B_69 H10F_69 109.5 . . ?
H10E_69 C10B_69 H10F_69 109.5 . . ?
C4B_69 C9B_69 H9BA_69 109.5 . . ?
C4B_69 C9B_69 H9BB_69 109.5 . . ?
H9BA_69 C9B_69 H9BB_69 109.5 . . ?
C4B_69 C9B_69 H9BC_69 109.5 . . ?
H9BA_69 C9B_69 H9BC_69 109.5 . . ?
H9BB_69 C9B_69 H9BC_69 109.5 . . ?
C3B_69 C8B_69 H8BA_69 109.5 . . ?
C3B_69 C8B_69 H8BB_69 109.5 . . ?
H8BA_69 C8B_69 H8BB_69 109.5 . . ?
C3B_69 C8B_69 H8BC_69 109.5 . . ?
H8BA_69 C8B_69 H8BC_69 109.5 . . ?
H8BB_69 C8B_69 H8BC_69 109.5 . . ?
C2B_69 C7B_69 H7BA_69 109.5 . . ?
C2B_69 C7B_69 H7BB_69 109.5 . . ?
H7BA_69 C7B_69 H7BB_69 109.5 . . ?
C2B_69 C7B_69 H7BC_69 109.5 . . ?
H7BA_69 C7B_69 H7BC_69 109.5 . . ?
H7BB_69 C7B_69 H7BC_69 109.5 . . ?
C1B_69 C6B_69 H6BA_69 109.5 . . ?
C1B_69 C6B_69 H6BB_69 109.5 . . ?
H6BA_69 C6B_69 H6BB_69 109.5 . . ?
C1B_69 C6B_69 H6BC_69 109.5 . . ?
H6BA_69 C6B_69 H6BC_69 109.5 . . ?
H6BB_69 C6B_69 H6BC_69 109.5 . . ?
C5C_69 C1C_69 C2C_69 108.7(4) . . ?
C5C_69 C1C_69 C6C_69 125.7(4) . . ?
C2C_69 C1C_69 C6C_69 125.5(4) . . ?
C5C_69 C1C_69 Al3_69 71.8(2) . . ?
C2C_69 C1C_69 Al3_69 71.3(2) . . ?
C6C_69 C1C_69 Al3_69 126.3(3) . . ?
C1C_69 C2C_69 C3C_69 107.7(4) . . ?
C1C_69 C2C_69 C7C_69 126.0(4) . . ?
C3C_69 C2C_69 C7C_69 126.1(4) . . ?
C1C_69 C2C_69 Al3_69 71.4(2) . . ?
C3C_69 C2C_69 Al3_69 71.8(2) . . ?
C7C_69 C2C_69 Al3_69 126.0(3) . . ?
C2C_69 C3C_69 C4C_69 108.1(4) . . ?
C2C_69 C3C_69 C8C_69 125.4(5) . . ?
C4C_69 C3C_69 C8C_69 126.4(5) . . ?
C2C_69 C3C_69 Al3_69 70.8(2) . . ?
C4C_69 C3C_69 Al3_69 71.5(2) . . ?
C8C_69 C3C_69 Al3_69 126.5(3) . . ?
C3C_69 C4C_69 C5C_69 107.7(4) . . ?
C3C_69 C4C_69 C9C_69 125.5(4) . . ?
C5C_69 C4C_69 C9C_69 126.8(4) . . ?
C3C_69 C4C_69 Al3_69 71.2(2) . . ?
C5C_69 C4C_69 Al3_69 71.1(2) . . ?
C9C_69 C4C_69 Al3_69 123.9(3) . . ?
C1C_69 C5C_69 C4C_69 107.8(4) . . ?
C1C_69 C5C_69 C10C_69 126.2(4) . . ?
C4C_69 C5C_69 C10C_69 126.0(4) . . ?
C1C_69 C5C_69 Al3_69 71.1(2) . . ?
C4C_69 C5C_69 Al3_69 71.6(2) . . ?
C10C_69 C5C_69 Al3_69 122.5(3) . . ?
C5C_69 C10C_69 H10G_69 109.5 . . ?
C5C_69 C10C_69 H10H_69 109.5 . . ?
H10G_69 C10C_69 H10H_69 109.5 . . ?
C5C_69 C10C_69 H10I_69 109.5 . . ?
H10G_69 C10C_69 H10I_69 109.5 . . ?
H10H_69 C10C_69 H10I_69 109.5 . . ?
C4C_69 C9C_69 H9CA_69 109.5 . . ?
C4C_69 C9C_69 H9CB_69 109.5 . . ?
H9CA_69 C9C_69 H9CB_69 109.5 . . ?
C4C_69 C9C_69 H9CC_69 109.5 . . ?
H9CA_69 C9C_69 H9CC_69 109.5 . . ?
H9CB_69 C9C_69 H9CC_69 109.5 . . ?
C3C_69 C8C_69 H8CA_69 109.5 . . ?
C3C_69 C8C_69 H8CB_69 109.5 . . ?
H8CA_69 C8C_69 H8CB_69 109.5 . . ?
C3C_69 C8C_69 H8CC_69 109.5 . . ?
H8CA_69 C8C_69 H8CC_69 109.5 . . ?
H8CB_69 C8C_69 H8CC_69 109.5 . . ?
C2C_69 C7C_69 H7CA_69 109.5 . . ?
C2C_69 C7C_69 H7CB_69 109.5 . . ?
H7CA_69 C7C_69 H7CB_69 109.5 . . ?
C2C_69 C7C_69 H7CC_69 109.5 . . ?
H7CA_69 C7C_69 H7CC_69 109.5 . . ?
H7CB_69 C7C_69 H7CC_69 109.5 . . ?
C1C_69 C6C_69 H6CA_69 109.5 . . ?
C1C_69 C6C_69 H6CB_69 109.5 . . ?
H6CA_69 C6C_69 H6CB_69 109.5 . . ?
C1C_69 C6C_69 H6CC_69 109.5 . . ?
H6CA_69 C6C_69 H6CC_69 109.5 . . ?
H6CB_69 C6C_69 H6CC_69 109.5 . . ?
Al3_47 In1_47 Al2_47 67.3(7) . . ?
Al3_47 In1_47 Al1_47 67.7(7) . . ?
Al2_47 In1_47 Al1_47 67.3(7) . . ?
C5B_47 Al2_47 C1B_47 37.3(4) . . ?
C5B_47 Al2_47 C4B_47 37.8(4) . . ?
C1B_47 Al2_47 C4B_47 62.6(7) . . ?
C5B_47 Al2_47 C3B_47 62.6(7) . . ?
C1B_47 Al2_47 C3B_47 62.4(7) . . ?
C4B_47 Al2_47 C3B_47 37.3(4) . . ?
C5B_47 Al2_47 C2B_47 62.1(7) . . ?
C1B_47 Al2_47 C2B_47 37.2(4) . . ?
C4B_47 Al2_47 C2B_47 62.0(7) . . ?
C3B_47 Al2_47 C2B_47 37.1(4) . . ?
C5B_47 Al2_47 In1_47 159.4(13) . . ?
C1B_47 Al2_47 In1_47 163.1(13) . . ?
C4B_47 Al2_47 In1_47 128.7(12) . . ?
C3B_47 Al2_47 In1_47 117.4(11) . . ?
C2B_47 Al2_47 In1_47 131.8(12) . . ?
C1C_47 Al3_47 C2C_47 37.5(4) . . ?
C1C_47 Al3_47 C5C_47 37.5(4) . . ?
C2C_47 Al3_47 C5C_47 62.6(7) . . ?
C1C_47 Al3_47 C4C_47 61.7(7) . . ?
C2C_47 Al3_47 C4C_47 61.4(7) . . ?
C5C_47 Al3_47 C4C_47 37.2(4) . . ?
C1C_47 Al3_47 C3C_47 62.4(7) . . ?
C2C_47 Al3_47 C3C_47 37.0(4) . . ?
C5C_47 Al3_47 C3C_47 62.7(7) . . ?
C4C_47 Al3_47 C3C_47 37.0(4) . . ?
C1C_47 Al3_47 In1_47 156.9(13) . . ?
C2C_47 Al3_47 In1_47 165.2(13) . . ?
C5C_47 Al3_47 In1_47 126.4(12) . . ?
C4C_47 Al3_47 In1_47 117.3(11) . . ?
C3C_47 Al3_47 In1_47 132.6(12) . . ?
C2A_47 Al1_47 C1A_47 37.3(4) . . ?
C2A_47 Al1_47 C3A_47 37.2(4) . . ?
C1A_47 Al1_47 C3A_47 62.0(7) . . ?
C2A_47 Al1_47 C4A_47 62.1(7) . . ?
C1A_47 Al1_47 C4A_47 61.9(7) . . ?
C3A_47 Al1_47 C4A_47 36.9(4) . . ?
C2A_47 Al1_47 C5A_47 62.2(7) . . ?
C1A_47 Al1_47 C5A_47 37.2(4) . . ?
C3A_47 Al1_47 C5A_47 61.8(7) . . ?
C4A_47 Al1_47 C5A_47 36.9(4) . . ?
C2A_47 Al1_47 In1_47 171.7(12) . . ?
C1A_47 Al1_47 In1_47 150.4(11) . . ?
C3A_47 Al1_47 In1_47 136.5(11) . . ?
C4A_47 Al1_47 In1_47 116.4(10) . . ?
C5A_47 Al1_47 In1_47 122.1(10) . . ?
C2A_47 C1A_47 C5A_47 108.2(13) . . ?
C2A_47 C1A_47 C6A_47 125(2) . . ?
C5A_47 C1A_47 C6A_47 127(2) . . ?
C2A_47 C1A_47 Al1_47 71.2(8) . . ?
C5A_47 C1A_47 Al1_47 72.1(8) . . ?
C6A_47 C1A_47 Al1_47 127(2) . . ?
C3A_47 C2A_47 C1A_47 107.5(13) . . ?
C3A_47 C2A_47 C7A_47 126(2) . . ?
C1A_47 C2A_47 C7A_47 126(2) . . ?
C3A_47 C2A_47 Al1_47 71.6(8) . . ?
C1A_47 C2A_47 Al1_47 71.4(8) . . ?
C7A_47 C2A_47 Al1_47 123(2) . . ?
C4A_47 C3A_47 C2A_47 108.4(13) . . ?
C4A_47 C3A_47 C8A_47 128(2) . . ?
C2A_47 C3A_47 C8A_47 124(2) . . ?
C4A_47 C3A_47 Al1_47 71.8(8) . . ?
C2A_47 C3A_47 Al1_47 71.2(8) . . ?
C8A_47 C3A_47 Al1_47 124(2) . . ?
C3A_47 C4A_47 C5A_47 108.2(13) . . ?
C3A_47 C4A_47 C9A_47 127(2) . . ?
C5A_47 C4A_47 C9A_47 125(2) . . ?
C3A_47 C4A_47 Al1_47 71.2(8) . . ?
C5A_47 C4A_47 Al1_47 71.8(8) . . ?
C9A_47 C4A_47 Al1_47 121(2) . . ?
C4A_47 C5A_47 C1A_47 107.6(13) . . ?
C4A_47 C5A_47 C10A_47 124(2) . . ?
C1A_47 C5A_47 C10A_47 129(2) . . ?
C4A_47 C5A_47 Al1_47 71.3(8) . . ?
C1A_47 C5A_47 Al1_47 70.7(8) . . ?
C10A_47 C5A_47 Al1_47 120(2) . . ?
C5A_47 C10A_47 H10A_47 109.5 . . ?
C5A_47 C10A_47 H10B_47 109.5 . . ?
H10A_47 C10A_47 H10B_47 109.5 . . ?
C5A_47 C10A_47 H10C_47 109.5 . . ?
H10A_47 C10A_47 H10C_47 109.5 . . ?
H10B_47 C10A_47 H10C_47 109.5 . . ?
C4A_47 C9A_47 H9AA_47 109.5 . . ?
C4A_47 C9A_47 H9AB_47 109.5 . . ?
H9AA_47 C9A_47 H9AB_47 109.5 . . ?
C4A_47 C9A_47 H9AC_47 109.5 . . ?
H9AA_47 C9A_47 H9AC_47 109.5 . . ?
H9AB_47 C9A_47 H9AC_47 109.5 . . ?
C3A_47 C8A_47 H8AA_47 109.5 . . ?
C3A_47 C8A_47 H8AB_47 109.5 . . ?
H8AA_47 C8A_47 H8AB_47 109.5 . . ?
C3A_47 C8A_47 H8AC_47 109.5 . . ?
H8AA_47 C8A_47 H8AC_47 109.5 . . ?
H8AB_47 C8A_47 H8AC_47 109.5 . . ?
C2A_47 C7A_47 H7AA_47 109.5 . . ?
C2A_47 C7A_47 H7AB_47 109.5 . . ?
H7AA_47 C7A_47 H7AB_47 109.5 . . ?
C2A_47 C7A_47 H7AC_47 109.5 . . ?
H7AA_47 C7A_47 H7AC_47 109.5 . . ?
H7AB_47 C7A_47 H7AC_47 109.5 . . ?
C1A_47 C6A_47 H6AA_47 109.5 . . ?
C1A_47 C6A_47 H6AB_47 109.5 . . ?
H6AA_47 C6A_47 H6AB_47 109.5 . . ?
C1A_47 C6A_47 H6AC_47 109.5 . . ?
H6AA_47 C6A_47 H6AC_47 109.5 . . ?
H6AB_47 C6A_47 H6AC_47 109.5 . . ?
C5B_47 C1B_47 C2B_47 107.7(13) . . ?
C5B_47 C1B_47 C6B_47 126(2) . . ?
C2B_47 C1B_47 C6B_47 127(2) . . ?
C5B_47 C1B_47 Al2_47 70.9(8) . . ?
C2B_47 C1B_47 Al2_47 71.8(8) . . ?
C6B_47 C1B_47 Al2_47 123(2) . . ?
C3B_47 C2B_47 C1B_47 108.8(13) . . ?
C3B_47 C2B_47 C7B_47 126(2) . . ?
C1B_47 C2B_47 C7B_47 125(2) . . ?
C3B_47 C2B_47 Al2_47 71.4(8) . . ?
C1B_47 C2B_47 Al2_47 71.0(8) . . ?
C7B_47 C2B_47 Al2_47 122(2) . . ?
C2B_47 C3B_47 C4B_47 107.8(13) . . ?
C2B_47 C3B_47 C8B_47 125(2) . . ?
C4B_47 C3B_47 C8B_47 127(2) . . ?
C2B_47 C3B_47 Al2_47 71.5(8) . . ?
C4B_47 C3B_47 Al2_47 71.1(8) . . ?
C8B_47 C3B_47 Al2_47 122(2) . . ?
C3B_47 C4B_47 C5B_47 107.6(13) . . ?
C3B_47 C4B_47 C9B_47 127(2) . . ?
C5B_47 C4B_47 C9B_47 125(2) . . ?
C3B_47 C4B_47 Al2_47 71.7(8) . . ?
C5B_47 C4B_47 Al2_47 70.6(8) . . ?
C9B_47 C4B_47 Al2_47 124(2) . . ?
C1B_47 C5B_47 C4B_47 108.2(13) . . ?
C1B_47 C5B_47 C10B_47 127(2) . . ?
C4B_47 C5B_47 C10B_47 124(2) . . ?
C1B_47 C5B_47 Al2_47 71.8(8) . . ?
C4B_47 C5B_47 Al2_47 71.6(8) . . ?
C10B_47 C5B_47 Al2_47 124(2) . . ?
C5B_47 C10B_47 H10D_47 109.5 . . ?
C5B_47 C10B_47 H10E_47 109.5 . . ?
H10D_47 C10B_47 H10E_47 109.5 . . ?
C5B_47 C10B_47 H10F_47 109.5 . . ?
H10D_47 C10B_47 H10F_47 109.5 . . ?
H10E_47 C10B_47 H10F_47 109.5 . . ?
C4B_47 C9B_47 H9BA_47 109.5 . . ?
C4B_47 C9B_47 H9BB_47 109.5 . . ?
H9BA_47 C9B_47 H9BB_47 109.5 . . ?
C4B_47 C9B_47 H9BC_47 109.5 . . ?
H9BA_47 C9B_47 H9BC_47 109.5 . . ?
H9BB_47 C9B_47 H9BC_47 109.5 . . ?
C3B_47 C8B_47 H8BA_47 109.5 . . ?
C3B_47 C8B_47 H8BB_47 109.5 . . ?
H8BA_47 C8B_47 H8BB_47 109.5 . . ?
C3B_47 C8B_47 H8BC_47 109.5 . . ?
H8BA_47 C8B_47 H8BC_47 109.5 . . ?
H8BB_47 C8B_47 H8BC_47 109.5 . . ?
C2B_47 C7B_47 H7BA_47 109.5 . . ?
C2B_47 C7B_47 H7BB_47 109.5 . . ?
H7BA_47 C7B_47 H7BB_47 109.5 . . ?
C2B_47 C7B_47 H7BC_47 109.5 . . ?
H7BA_47 C7B_47 H7BC_47 109.5 . . ?
H7BB_47 C7B_47 H7BC_47 109.5 . . ?
C1B_47 C6B_47 H6BA_47 109.5 . . ?
C1B_47 C6B_47 H6BB_47 109.5 . . ?
H6BA_47 C6B_47 H6BB_47 109.5 . . ?
C1B_47 C6B_47 H6BC_47 109.5 . . ?
H6BA_47 C6B_47 H6BC_47 109.5 . . ?
H6BB_47 C6B_47 H6BC_47 109.5 . . ?
C2C_47 C1C_47 C5C_47 108.2(14) . . ?
C2C_47 C1C_47 C6C_47 127(2) . . ?
C5C_47 C1C_47 C6C_47 125(2) . . ?
C2C_47 C1C_47 Al3_47 71.4(8) . . ?
C5C_47 C1C_47 Al3_47 71.7(8) . . ?
C6C_47 C1C_47 Al3_47 126(2) . . ?
C3C_47 C2C_47 C1C_47 108.7(14) . . ?
C3C_47 C2C_47 C7C_47 126(2) . . ?
C1C_47 C2C_47 C7C_47 125(2) . . ?
C3C_47 C2C_47 Al3_47 72.3(8) . . ?
C1C_47 C2C_47 Al3_47 71.1(8) . . ?
C7C_47 C2C_47 Al3_47 126(2) . . ?
C2C_47 C3C_47 C4C_47 106.9(13) . . ?
C2C_47 C3C_47 C8C_47 128(2) . . ?
C4C_47 C3C_47 C8C_47 125(2) . . ?
C2C_47 C3C_47 Al3_47 70.7(8) . . ?
C4C_47 C3C_47 Al3_47 71.4(8) . . ?
C8C_47 C3C_47 Al3_47 122(2) . . ?
C5C_47 C4C_47 C3C_47 109.7(13) . . ?
C5C_47 C4C_47 C9C_47 125(2) . . ?
C3C_47 C4C_47 C9C_47 125(2) . . ?
C5C_47 C4C_47 Al3_47 71.0(8) . . ?
C3C_47 C4C_47 Al3_47 71.6(8) . . ?
C9C_47 C4C_47 Al3_47 129(2) . . ?
C4C_47 C5C_47 C1C_47 106.4(13) . . ?
C4C_47 C5C_47 C10C_47 126(2) . . ?
C1C_47 C5C_47 C10C_47 127(2) . . ?
C4C_47 C5C_47 Al3_47 71.8(8) . . ?
C1C_47 C5C_47 Al3_47 70.8(8) . . ?
C10C_47 C5C_47 Al3_47 122(2) . . ?
C5C_47 C10C_47 H10G_47 109.5 . . ?
C5C_47 C10C_47 H10H_47 109.5 . . ?
H10G_47 C10C_47 H10H_47 109.5 . . ?
C5C_47 C10C_47 H10I_47 109.5 . . ?
H10G_47 C10C_47 H10I_47 109.5 . . ?
H10H_47 C10C_47 H10I_47 109.5 . . ?
C4C_47 C9C_47 H9CA_47 109.5 . . ?
C4C_47 C9C_47 H9CB_47 109.5 . . ?
H9CA_47 C9C_47 H9CB_47 109.5 . . ?
C4C_47 C9C_47 H9CC_47 109.5 . . ?
H9CA_47 C9C_47 H9CC_47 109.5 . . ?
H9CB_47 C9C_47 H9CC_47 109.5 . . ?
C3C_47 C8C_47 H8CA_47 109.5 . . ?
C3C_47 C8C_47 H8CB_47 109.5 . . ?
H8CA_47 C8C_47 H8CB_47 109.5 . . ?
C3C_47 C8C_47 H8CC_47 109.5 . . ?
H8CA_47 C8C_47 H8CC_47 109.5 . . ?
H8CB_47 C8C_47 H8CC_47 109.5 . . ?
C2C_47 C7C_47 H7CA_47 109.5 . . ?
C2C_47 C7C_47 H7CB_47 109.5 . . ?
H7CA_47 C7C_47 H7CB_47 109.5 . . ?
C2C_47 C7C_47 H7CC_47 109.5 . . ?
H7CA_47 C7C_47 H7CC_47 109.5 . . ?
H7CB_47 C7C_47 H7CC_47 109.5 . . ?
C1C_47 C6C_47 H6CA_47 109.5 . . ?
C1C_47 C6C_47 H6CB_47 109.5 . . ?
H6CA_47 C6C_47 H6CB_47 109.5 . . ?
C1C_47 C6C_47 H6CC_47 109.5 . . ?
H6CA_47 C6C_47 H6CC_47 109.5 . . ?
H6CB_47 C6C_47 H6CC_47 109.5 . . ?
Al3_48 In1_48 Al2_48 67.4(6) . . ?
Al3_48 In1_48 Al1_48 68.5(5) . . ?
Al2_48 In1_48 Al1_48 67.1(6) . . ?
C5B_48 Al2_48 C1B_48 37.3(4) . . ?
C5B_48 Al2_48 C2B_48 62.6(7) . . ?
C1B_48 Al2_48 C2B_48 37.3(4) . . ?
C5B_48 Al2_48 C3B_48 63.1(7) . . ?
C1B_48 Al2_48 C3B_48 62.4(7) . . ?
C2B_48 Al2_48 C3B_48 37.1(4) . . ?
C5B_48 Al2_48 C4B_48 37.7(4) . . ?
C1B_48 Al2_48 C4B_48 62.2(7) . . ?
C2B_48 Al2_48 C4B_48 62.1(7) . . ?
C3B_48 Al2_48 C4B_48 37.5(4) . . ?
C5B_48 Al2_48 In1_48 155.3(12) . . ?
C1B_48 Al2_48 In1_48 167.4(12) . . ?
C2B_48 Al2_48 In1_48 135.7(12) . . ?
C3B_48 Al2_48 In1_48 119.0(12) . . ?
C4B_48 Al2_48 In1_48 127.4(11) . . ?
C1C_48 Al3_48 C2C_48 37.2(4) . . ?
C1C_48 Al3_48 C5C_48 37.2(4) . . ?
C2C_48 Al3_48 C5C_48 61.4(7) . . ?
C1C_48 Al3_48 C3C_48 61.8(7) . . ?
C2C_48 Al3_48 C3C_48 36.3(4) . . ?
C5C_48 Al3_48 C3C_48 61.6(6) . . ?
C1C_48 Al3_48 C4C_48 61.2(7) . . ?
C2C_48 Al3_48 C4C_48 60.4(6) . . ?
C5C_48 Al3_48 C4C_48 36.5(4) . . ?
C3C_48 Al3_48 C4C_48 36.4(4) . . ?
C1C_48 Al3_48 In1_48 158.2(8) . . ?
C2C_48 Al3_48 In1_48 160.6(8) . . ?
C5C_48 Al3_48 In1_48 124.5(8) . . ?
C3C_48 Al3_48 In1_48 126.5(7) . . ?
C4C_48 Al3_48 In1_48 112.0(7) . . ?
C3A_48 Al1_48 C4A_48 37.2(4) . . ?
C3A_48 Al1_48 C1A_48 62.3(7) . . ?
C4A_48 Al1_48 C1A_48 62.5(7) . . ?
C3A_48 Al1_48 C2A_48 37.3(4) . . ?
C4A_48 Al1_48 C2A_48 62.4(7) . . ?
C1A_48 Al1_48 C2A_48 37.4(4) . . ?
C3A_48 Al1_48 C5A_48 61.5(7) . . ?
C4A_48 Al1_48 C5A_48 36.9(4) . . ?
C1A_48 Al1_48 C5A_48 37.1(4) . . ?
C2A_48 Al1_48 C5A_48 61.8(7) . . ?
C3A_48 Al1_48 In1_48 140.4(10) . . ?
C4A_48 Al1_48 In1_48 120.0(9) . . ?
C1A_48 Al1_48 In1_48 149.4(9) . . ?
C2A_48 Al1_48 In1_48 173.1(9) . . ?
C5A_48 Al1_48 In1_48 124.4(9) . . ?
C5A_48 C1A_48 C2A_48 107.6(13) . . ?
C5A_48 C1A_48 C6A_48 127(2) . . ?
C2A_48 C1A_48 C6A_48 125(2) . . ?
C5A_48 C1A_48 Al1_48 72.5(8) . . ?
C2A_48 C1A_48 Al1_48 71.5(8) . . ?
C6A_48 C1A_48 Al1_48 125(2) . . ?
C3A_48 C2A_48 C1A_48 107.5(13) . . ?
C3A_48 C2A_48 C7A_48 126(2) . . ?
C1A_48 C2A_48 C7A_48 127(2) . . ?
C3A_48 C2A_48 Al1_48 71.0(8) . . ?
C1A_48 C2A_48 Al1_48 71.2(8) . . ?
C7A_48 C2A_48 Al1_48 123(2) . . ?
C4A_48 C3A_48 C2A_48 108.8(13) . . ?
C4A_48 C3A_48 C8A_48 129(2) . . ?
C2A_48 C3A_48 C8A_48 122(2) . . ?
C4A_48 C3A_48 Al1_48 71.6(8) . . ?
C2A_48 C3A_48 Al1_48 71.7(8) . . ?
C8A_48 C3A_48 Al1_48 127(2) . . ?
C5A_48 C4A_48 C3A_48 107.5(13) . . ?
C5A_48 C4A_48 C9A_48 126(2) . . ?
C3A_48 C4A_48 C9A_48 127(2) . . ?
C5A_48 C4A_48 Al1_48 72.5(8) . . ?
C3A_48 C4A_48 Al1_48 71.2(8) . . ?
C9A_48 C4A_48 Al1_48 122(2) . . ?
C4A_48 C5A_48 C1A_48 108.5(13) . . ?
C4A_48 C5A_48 C10A_48 124(2) . . ?
C1A_48 C5A_48 C10A_48 128(2) . . ?
C4A_48 C5A_48 Al1_48 70.5(8) . . ?
C1A_48 C5A_48 Al1_48 70.4(8) . . ?
C10A_48 C5A_48 Al1_48 123(2) . . ?
C5A_48 C10A_48 H10A_48 109.5 . . ?
C5A_48 C10A_48 H10B_48 109.5 . . ?
H10A_48 C10A_48 H10B_48 109.5 . . ?
C5A_48 C10A_48 H10C_48 109.5 . . ?
H10A_48 C10A_48 H10C_48 109.5 . . ?
H10B_48 C10A_48 H10C_48 109.5 . . ?
C4A_48 C9A_48 H9AA_48 109.5 . . ?
C4A_48 C9A_48 H9AB_48 109.5 . . ?
H9AA_48 C9A_48 H9AB_48 109.5 . . ?
C4A_48 C9A_48 H9AC_48 109.5 . . ?
H9AA_48 C9A_48 H9AC_48 109.5 . . ?
H9AB_48 C9A_48 H9AC_48 109.5 . . ?
C3A_48 C8A_48 H8AA_48 109.5 . . ?
C3A_48 C8A_48 H8AB_48 109.5 . . ?
H8AA_48 C8A_48 H8AB_48 109.5 . . ?
C3A_48 C8A_48 H8AC_48 109.5 . . ?
H8AA_48 C8A_48 H8AC_48 109.5 . . ?
H8AB_48 C8A_48 H8AC_48 109.5 . . ?
C2A_48 C7A_48 H7AA_48 109.5 . . ?
C2A_48 C7A_48 H7AB_48 109.5 . . ?
H7AA_48 C7A_48 H7AB_48 109.5 . . ?
C2A_48 C7A_48 H7AC_48 109.5 . . ?
H7AA_48 C7A_48 H7AC_48 109.5 . . ?
H7AB_48 C7A_48 H7AC_48 109.5 . . ?
C1A_48 C6A_48 H6AA_48 109.5 . . ?
C1A_48 C6A_48 H6AB_48 109.5 . . ?
H6AA_48 C6A_48 H6AB_48 109.5 . . ?
C1A_48 C6A_48 H6AC_48 109.5 . . ?
H6AA_48 C6A_48 H6AC_48 109.5 . . ?
H6AB_48 C6A_48 H6AC_48 109.5 . . ?
C5B_48 C1B_48 C2B_48 108.6(13) . . ?
C5B_48 C1B_48 C6B_48 126.9(19) . . ?
C2B_48 C1B_48 C6B_48 124.4(19) . . ?
C5B_48 C1B_48 Al2_48 71.2(8) . . ?
C2B_48 C1B_48 Al2_48 71.5(8) . . ?
C6B_48 C1B_48 Al2_48 127(2) . . ?
C3B_48 C2B_48 C1B_48 108.6(13) . . ?
C3B_48 C2B_48 C7B_48 126(2) . . ?
C1B_48 C2B_48 C7B_48 125(2) . . ?
C3B_48 C2B_48 Al2_48 71.6(8) . . ?
C1B_48 C2B_48 Al2_48 71.2(8) . . ?
C7B_48 C2B_48 Al2_48 125(2) . . ?
C2B_48 C3B_48 C4B_48 107.6(13) . . ?
C2B_48 C3B_48 C8B_48 126(2) . . ?
C4B_48 C3B_48 C8B_48 126(2) . . ?
C2B_48 C3B_48 Al2_48 71.3(8) . . ?
C4B_48 C3B_48 Al2_48 71.4(8) . . ?
C8B_48 C3B_48 Al2_48 126(2) . . ?
C3B_48 C4B_48 C5B_48 108.0(13) . . ?
C3B_48 C4B_48 C9B_48 124(2) . . ?
C5B_48 C4B_48 C9B_48 128(2) . . ?
C3B_48 C4B_48 Al2_48 71.0(8) . . ?
C5B_48 C4B_48 Al2_48 70.5(8) . . ?
C9B_48 C4B_48 Al2_48 122(2) . . ?
C1B_48 C5B_48 C4B_48 107.3(13) . . ?
C1B_48 C5B_48 C10B_48 128(2) . . ?
C4B_48 C5B_48 C10B_48 125(2) . . ?
C1B_48 C5B_48 Al2_48 71.4(8) . . ?
C4B_48 C5B_48 Al2_48 71.7(8) . . ?
C10B_48 C5B_48 Al2_48 123(2) . . ?
C5B_48 C10B_48 H10D_48 109.5 . . ?
C5B_48 C10B_48 H10E_48 109.5 . . ?
H10D_48 C10B_48 H10E_48 109.5 . . ?
C5B_48 C10B_48 H10F_48 109.5 . . ?
H10D_48 C10B_48 H10F_48 109.5 . . ?
H10E_48 C10B_48 H10F_48 109.5 . . ?
C4B_48 C9B_48 H9BA_48 109.5 . . ?
C4B_48 C9B_48 H9BB_48 109.5 . . ?
H9BA_48 C9B_48 H9BB_48 109.5 . . ?
C4B_48 C9B_48 H9BC_48 109.5 . . ?
H9BA_48 C9B_48 H9BC_48 109.5 . . ?
H9BB_48 C9B_48 H9BC_48 109.5 . . ?
C3B_48 C8B_48 H8BA_48 109.5 . . ?
C3B_48 C8B_48 H8BB_48 109.5 . . ?
H8BA_48 C8B_48 H8BB_48 109.5 . . ?
C3B_48 C8B_48 H8BC_48 109.5 . . ?
H8BA_48 C8B_48 H8BC_48 109.5 . . ?
H8BB_48 C8B_48 H8BC_48 109.5 . . ?
C2B_48 C7B_48 H7BA_48 109.5 . . ?
C2B_48 C7B_48 H7BB_48 109.5 . . ?
H7BA_48 C7B_48 H7BB_48 109.5 . . ?
C2B_48 C7B_48 H7BC_48 109.5 . . ?
H7BA_48 C7B_48 H7BC_48 109.5 . . ?
H7BB_48 C7B_48 H7BC_48 109.5 . . ?
C1B_48 C6B_48 H6BA_48 109.5 . . ?
C1B_48 C6B_48 H6BB_48 109.5 . . ?
H6BA_48 C6B_48 H6BB_48 109.5 . . ?
C1B_48 C6B_48 H6BC_48 109.5 . . ?
H6BA_48 C6B_48 H6BC_48 109.5 . . ?
H6BB_48 C6B_48 H6BC_48 109.5 . . ?
C2C_48 C1C_48 C5C_48 107.2(13) . . ?
C2C_48 C1C_48 C6C_48 126(2) . . ?
C5C_48 C1C_48 C6C_48 126(2) . . ?
C2C_48 C1C_48 Al3_48 72.0(8) . . ?
C5C_48 C1C_48 Al3_48 72.4(8) . . ?
C6C_48 C1C_48 Al3_48 125(2) . . ?
C3C_48 C2C_48 C1C_48 109.4(13) . . ?
C3C_48 C2C_48 C7C_48 126.0(19) . . ?
C1C_48 C2C_48 C7C_48 124.4(19) . . ?
C3C_48 C2C_48 Al3_48 72.8(8) . . ?
C1C_48 C2C_48 Al3_48 70.8(8) . . ?
C7C_48 C2C_48 Al3_48 127(2) . . ?
C2C_48 C3C_48 C4C_48 107.0(13) . . ?
C2C_48 C3C_48 C8C_48 129(2) . . ?
C4C_48 C3C_48 C8C_48 123.6(19) . . ?
C2C_48 C3C_48 Al3_48 70.8(8) . . ?
C4C_48 C3C_48 Al3_48 72.1(8) . . ?
C8C_48 C3C_48 Al3_48 120.2(18) . . ?
C5C_48 C4C_48 C3C_48 109.1(12) . . ?
C5C_48 C4C_48 C9C_48 128.0(19) . . ?
C3C_48 C4C_48 C9C_48 122.8(18) . . ?
C5C_48 C4C_48 Al3_48 70.8(8) . . ?
C3C_48 C4C_48 Al3_48 71.5(8) . . ?
C9C_48 C4C_48 Al3_48 124.4(18) . . ?
C4C_48 C5C_48 C1C_48 107.4(13) . . ?
C4C_48 C5C_48 C10C_48 126.2(19) . . ?
C1C_48 C5C_48 C10C_48 126.2(19) . . ?
C4C_48 C5C_48 Al3_48 72.7(8) . . ?
C1C_48 C5C_48 Al3_48 70.4(8) . . ?
C10C_48 C5C_48 Al3_48 126(2) . . ?
C5C_48 C10C_48 H10G_48 109.5 . . ?
C5C_48 C10C_48 H10H_48 109.5 . . ?
H10G_48 C10C_48 H10H_48 109.5 . . ?
C5C_48 C10C_48 H10I_48 109.5 . . ?
H10G_48 C10C_48 H10I_48 109.5 . . ?
H10H_48 C10C_48 H10I_48 109.5 . . ?
C4C_48 C9C_48 H9CA_48 109.5 . . ?
C4C_48 C9C_48 H9CB_48 109.5 . . ?
H9CA_48 C9C_48 H9CB_48 109.5 . . ?
C4C_48 C9C_48 H9CC_48 109.5 . . ?
H9CA_48 C9C_48 H9CC_48 109.5 . . ?
H9CB_48 C9C_48 H9CC_48 109.5 . . ?
C3C_48 C8C_48 H8CA_48 109.5 . . ?
C3C_48 C8C_48 H8CB_48 109.5 . . ?
H8CA_48 C8C_48 H8CB_48 109.5 . . ?
C3C_48 C8C_48 H8CC_48 109.5 . . ?
H8CA_48 C8C_48 H8CC_48 109.5 . . ?
H8CB_48 C8C_48 H8CC_48 109.5 . . ?
C2C_48 C7C_48 H7CA_48 109.5 . . ?
C2C_48 C7C_48 H7CB_48 109.5 . . ?
H7CA_48 C7C_48 H7CB_48 109.5 . . ?
C2C_48 C7C_48 H7CC_48 109.5 . . ?
H7CA_48 C7C_48 H7CC_48 109.5 . . ?
H7CB_48 C7C_48 H7CC_48 109.5 . . ?
C1C_48 C6C_48 H6CA_48 109.5 . . ?
C1C_48 C6C_48 H6CB_48 109.5 . . ?
H6CA_48 C6C_48 H6CB_48 109.5 . . ?
C1C_48 C6C_48 H6CC_48 109.5 . . ?
H6CA_48 C6C_48 H6CC_48 109.5 . . ?
H6CB_48 C6C_48 H6CC_48 109.5 . . ?
C2_49 C1_49 C5_49 108.1(9) . . ?
C2_49 C1_49 C10_49 125.3(12) . . ?
C5_49 C1_49 C10_49 126.6(12) . . ?
C2_49 C1_49 Al1 68.3(5) . . ?
C5_49 C1_49 Al1 71.7(7) . . ?
C10_49 C1_49 Al1 126.8(8) . . ?
C3_49 C2_49 C1_49 109.2(9) . . ?
C3_49 C2_49 C9_49 127.2(13) . . ?
C1_49 C2_49 C9_49 123.6(13) . . ?
C3_49 C2_49 Al1 68.6(5) . . ?
C1_49 C2_49 Al1 77.2(5) . . ?
C9_49 C2_49 Al1 121.9(9) . . ?
C2_49 C3_49 C4_49 107.0(9) . . ?
C2_49 C3_49 C8_49 126.9(14) . . ?
C4_49 C3_49 C8_49 126.0(14) . . ?
C2_49 C3_49 Al1 75.6(6) . . ?
C4_49 C3_49 Al1 71.7(11) . . ?
C8_49 C3_49 Al1 121.0(9) . . ?
C3_49 C4_49 C5_49 108.6(9) . . ?
C3_49 C4_49 C7_49 127.7(13) . . ?
C5_49 C4_49 C7_49 123.3(13) . . ?
C3_49 C4_49 Al1 71.2(9) . . ?
C5_49 C4_49 Al1 78.4(11) . . ?
C7_49 C4_49 Al1 122.3(15) . . ?
C1_49 C5_49 C4_49 107.0(9) . . ?
C1_49 C5_49 C6_49 123.7(12) . . ?
C4_49 C5_49 C6_49 129.2(12) . . ?
C1_49 C5_49 Al1 74.3(7) . . ?
C4_49 C5_49 Al1 66.0(11) . . ?
C6_49 C5_49 Al1 128.3(11) . . ?
C5_49 C6_49 H6A_49 109.5 . . ?
C5_49 C6_49 H6B_49 109.5 . . ?
H6A_49 C6_49 H6B_49 109.5 . . ?
C5_49 C6_49 H6C_49 109.5 . . ?
H6A_49 C6_49 H6C_49 109.5 . . ?
H6B_49 C6_49 H6C_49 109.5 . . ?
C4_49 C7_49 H7A_49 109.5 . . ?
C4_49 C7_49 H7B_49 109.5 . . ?
H7A_49 C7_49 H7B_49 109.5 . . ?
C4_49 C7_49 H7C_49 109.5 . . ?
H7A_49 C7_49 H7C_49 109.5 . . ?
H7B_49 C7_49 H7C_49 109.5 . . ?
C3_49 C8_49 H8A_49 109.5 . . ?
C3_49 C8_49 H8B_49 109.5 . . ?
H8A_49 C8_49 H8B_49 109.5 . . ?
C3_49 C8_49 H8C_49 109.5 . . ?
H8A_49 C8_49 H8C_49 109.5 . . ?
H8B_49 C8_49 H8C_49 109.5 . . ?
C2_49 C9_49 H9A_49 109.5 . . ?
C2_49 C9_49 H9B_49 109.5 . . ?
H9A_49 C9_49 H9B_49 109.5 . . ?
C2_49 C9_49 H9C_49 109.5 . . ?
H9A_49 C9_49 H9C_49 109.5 . . ?
H9B_49 C9_49 H9C_49 109.5 . . ?
C1_49 C10_49 H10A_49 109.5 . . ?
C1_49 C10_49 H10B_49 109.5 . . ?
H10A_49 C10_49 H10B_49 109.5 . . ?
C1_49 C10_49 H10C_49 109.5 . . ?
H10A_49 C10_49 H10C_49 109.5 . . ?
H10B_49 C10_49 H10C_49 109.5 . . ?
C1_50 O1_50 Al20 148.5(11) . . ?
O1_50 C1_50 C2_50 112.3(11) . . ?
O1_50 C1_50 C4_50 110.7(11) . . ?
C2_50 C1_50 C4_50 108.3(12) . . ?
O1_50 C1_50 C3_50 110.8(11) . . ?
C2_50 C1_50 C3_50 107.2(11) . . ?
C4_50 C1_50 C3_50 107.4(11) . . ?
F3_50 C2_50 F2_50 109.0(14) . . ?
F3_50 C2_50 F1_50 109.0(17) . . ?
F2_50 C2_50 F1_50 109.0(15) . . ?
F3_50 C2_50 C1_50 109.6(12) . . ?
F2_50 C2_50 C1_50 112.0(12) . . ?
F1_50 C2_50 C1_50 108.2(14) . . ?
F4_50 C3_50 F5_50 108.2(16) . . ?
F4_50 C3_50 F6_50 108.8(14) . . ?
F5_50 C3_50 F6_50 109.0(15) . . ?
F4_50 C3_50 C1_50 112.5(12) . . ?
F5_50 C3_50 C1_50 108.0(13) . . ?
F6_50 C3_50 C1_50 110.2(12) . . ?
F9_50 C4_50 F8_50 108.3(16) . . ?
F9_50 C4_50 F7_50 111.0(19) . . ?
F8_50 C4_50 F7_50 109.2(18) . . ?
F9_50 C4_50 C1_50 111.6(15) . . ?
F8_50 C4_50 C1_50 111.3(15) . . ?
F7_50 C4_50 C1_50 105.4(13) . . ?
C1_22 O1_22 Al18 146.6(7) . . ?
O1_22 C1_22 C3_22 111.8(6) . . ?
O1_22 C1_22 C2_22 112.1(6) . . ?
C3_22 C1_22 C2_22 107.7(6) . . ?
O1_22 C1_22 C4_22 107.4(7) . . ?
C3_22 C1_22 C4_22 108.2(6) . . ?
C2_22 C1_22 C4_22 109.6(6) . . ?
F2_22 C2_22 F3_22 110.7(7) . . ?
F2_22 C2_22 F1_22 107.3(8) . . ?
F3_22 C2_22 F1_22 102.3(8) . . ?
F2_22 C2_22 C1_22 115.9(7) . . ?
F3_22 C2_22 C1_22 110.4(6) . . ?
F1_22 C2_22 C1_22 109.3(7) . . ?
F6_22 C3_22 F4_22 108.1(7) . . ?
F6_22 C3_22 F5_22 106.8(7) . . ?
F4_22 C3_22 F5_22 105.7(7) . . ?
F6_22 C3_22 C1_22 113.4(7) . . ?
F4_22 C3_22 C1_22 110.5(6) . . ?
F5_22 C3_22 C1_22 112.0(7) . . ?
F9_22 C4_22 F8_22 111.2(9) . . ?
F9_22 C4_22 F7_22 103.9(9) . . ?
F8_22 C4_22 F7_22 105.1(9) . . ?
F9_22 C4_22 C1_22 110.3(7) . . ?
F8_22 C4_22 C1_22 112.6(8) . . ?
F7_22 C4_22 C1_22 113.3(8) . . ?
C1_51 O1_51 Al18 139.5(13) . . ?
O1_51 C1_51 C4_51 118.9(13) . . ?
O1_51 C1_51 C3_51 106.0(11) . . ?
C4_51 C1_51 C3_51 110.2(11) . . ?
O1_51 C1_51 C2_51 105.7(12) . . ?
C4_51 C1_51 C2_51 105.4(10) . . ?
C3_51 C1_51 C2_51 110.6(11) . . ?
F2_51 C2_51 F3_51 106.5(15) . . ?
F2_51 C2_51 F1_51 105.5(16) . . ?
F3_51 C2_51 F1_51 113.8(16) . . ?
F2_51 C2_51 C1_51 112.7(15) . . ?
F3_51 C2_51 C1_51 112.4(13) . . ?
F1_51 C2_51 C1_51 105.8(13) . . ?
F6_51 C3_51 F4_51 107.1(14) . . ?
F6_51 C3_51 F5_51 108.2(14) . . ?
F4_51 C3_51 F5_51 108.3(15) . . ?
F6_51 C3_51 C1_51 114.1(13) . . ?
F4_51 C3_51 C1_51 110.0(13) . . ?
F5_51 C3_51 C1_51 109.0(12) . . ?
F9_51 C4_51 F7_51 107.2(16) . . ?
F9_51 C4_51 F8_51 106.9(15) . . ?
F7_51 C4_51 F8_51 105.5(15) . . ?
F9_51 C4_51 C1_51 114.4(14) . . ?
F7_51 C4_51 C1_51 114.9(14) . . ?
F8_51 C4_51 C1_51 107.3(13) . . ?
C1_32 O1_32 Al18 164.5(19) . . ?
O1_32 C1_32 C2_32 109.8(13) . . ?
O1_32 C1_32 C4_32 110.7(12) . . ?
C2_32 C1_32 C4_32 111.1(10) . . ?
O1_32 C1_32 C3_32 106.1(13) . . ?
C2_32 C1_32 C3_32 110.7(10) . . ?
C4_32 C1_32 C3_32 108.2(10) . . ?
F1_32 C2_32 F2_32 106.5(13) . . ?
F1_32 C2_32 F3_32 103.6(12) . . ?
F2_32 C2_32 F3_32 107.8(12) . . ?
F1_32 C2_32 C1_32 112.7(11) . . ?
F2_32 C2_32 C1_32 113.2(11) . . ?
F3_32 C2_32 C1_32 112.4(10) . . ?
F6_32 C3_32 F4_32 111.3(12) . . ?
F6_32 C3_32 F5_32 107.1(13) . . ?
F4_32 C3_32 F5_32 108.5(13) . . ?
F6_32 C3_32 C1_32 112.0(11) . . ?
F4_32 C3_32 C1_32 110.6(11) . . ?
F5_32 C3_32 C1_32 107.2(13) . . ?
F9_32 C4_32 F7_32 107.0(13) . . ?
F9_32 C4_32 F8_32 104.7(13) . . ?
F7_32 C4_32 F8_32 107.4(14) . . ?
F9_32 C4_32 C1_32 113.0(12) . . ?
F7_32 C4_32 C1_32 112.1(12) . . ?
F8_32 C4_32 C1_32 112.2(13) . . ?
C5_40 C1_40 C2_40 107.0(3) . . ?
C5_40 C1_40 C10_40 127.1(4) . . ?
C2_40 C1_40 C10_40 125.8(4) . . ?
C5_40 C1_40 Al3 72.0(2) . . ?
C2_40 C1_40 Al3 72.17(19) . . ?
C10_40 C1_40 Al3 122.9(3) . . ?
C3_40 C2_40 C1_40 107.8(3) . . ?
C3_40 C2_40 C9_40 126.9(4) . . ?
C1_40 C2_40 C9_40 125.1(4) . . ?
C3_40 C2_40 Al3 73.0(2) . . ?
C1_40 C2_40 Al3 69.88(19) . . ?
C9_40 C2_40 Al3 125.7(3) . . ?
C4_40 C3_40 C2_40 108.2(4) . . ?
C4_40 C3_40 C8_40 126.3(4) . . ?
C2_40 C3_40 C8_40 125.4(4) . . ?
C4_40 C3_40 Al3 71.4(2) . . ?
C2_40 C3_40 Al3 70.1(2) . . ?
C8_40 C3_40 Al3 126.4(3) . . ?
C3_40 C4_40 C5_40 109.0(3) . . ?
C3_40 C4_40 C7_40 125.7(5) . . ?
C5_40 C4_40 C7_40 125.3(5) . . ?
C3_40 C4_40 Al3 72.5(2) . . ?
C5_40 C4_40 Al3 70.4(2) . . ?
C7_40 C4_40 Al3 124.7(3) . . ?
C4_40 C5_40 C1_40 107.9(3) . . ?
C4_40 C5_40 C6_40 127.2(5) . . ?
C1_40 C5_40 C6_40 124.9(5) . . ?
C4_40 C5_40 Al3 72.8(2) . . ?
C1_40 C5_40 Al3 70.2(2) . . ?
C6_40 C5_40 Al3 124.1(3) . . ?
C5_40 C6_40 H6A_40 109.5 . . ?
C5_40 C6_40 H6B_40 109.5 . . ?
H6A_40 C6_40 H6B_40 109.5 . . ?
C5_40 C6_40 H6C_40 109.5 . . ?
H6A_40 C6_40 H6C_40 109.5 . . ?
H6B_40 C6_40 H6C_40 109.5 . . ?
C4_40 C7_40 H7A_40 109.5 . . ?
C4_40 C7_40 H7B_40 109.5 . . ?
H7A_40 C7_40 H7B_40 109.5 . . ?
C4_40 C7_40 H7C_40 109.5 . . ?
H7A_40 C7_40 H7C_40 109.5 . . ?
H7B_40 C7_40 H7C_40 109.5 . . ?
C3_40 C8_40 H8A_40 109.5 . . ?
C3_40 C8_40 H8B_40 109.5 . . ?
H8A_40 C8_40 H8B_40 109.5 . . ?
C3_40 C8_40 H8C_40 109.5 . . ?
H8A_40 C8_40 H8C_40 109.5 . . ?
H8B_40 C8_40 H8C_40 109.5 . . ?
C2_40 C9_40 H9A_40 109.5 . . ?
C2_40 C9_40 H9B_40 109.5 . . ?
H9A_40 C9_40 H9B_40 109.5 . . ?
C2_40 C9_40 H9C_40 109.5 . . ?
H9A_40 C9_40 H9C_40 109.5 . . ?
H9B_40 C9_40 H9C_40 109.5 . . ?
C1_40 C10_40 H10A_40 109.5 . . ?
C1_40 C10_40 H10B_40 109.5 . . ?
H10A_40 C10_40 H10B_40 109.5 . . ?
C1_40 C10_40 H10C_40 109.5 . . ?
H10A_40 C10_40 H10C_40 109.5 . . ?
H10B_40 C10_40 H10C_40 109.5 . . ?
C2_52 C1_52 C5_52 108.0(3) . . ?
C2_52 C1_52 C10_52 126.7(3) . . ?
C5_52 C1_52 C10_52 125.2(3) . . ?
C2_52 C1_52 Al2 72.28(18) . . ?
C5_52 C1_52 Al2 71.21(18) . . ?
C10_52 C1_52 Al2 124.5(3) . . ?
C1_52 C2_52 C3_52 108.1(3) . . ?
C1_52 C2_52 C9_52 125.4(4) . . ?
C3_52 C2_52 C9_52 126.5(4) . . ?
C1_52 C2_52 Al2 70.97(18) . . ?
C3_52 C2_52 Al2 72.14(19) . . ?
C9_52 C2_52 Al2 123.4(3) . . ?
C4_52 C3_52 C2_52 107.9(3) . . ?
C4_52 C3_52 C8_52 126.6(4) . . ?
C2_52 C3_52 C8_52 125.5(4) . . ?
C4_52 C3_52 Al2 71.25(19) . . ?
C2_52 C3_52 Al2 70.9(2) . . ?
C8_52 C3_52 Al2 123.9(3) . . ?
C5_52 C4_52 C3_52 107.9(3) . . ?
C5_52 C4_52 C7_52 126.8(3) . . ?
C3_52 C4_52 C7_52 125.3(3) . . ?
C5_52 C4_52 Al2 70.53(19) . . ?
C3_52 C4_52 Al2 72.1(2) . . ?
C7_52 C4_52 Al2 124.3(3) . . ?
C4_52 C5_52 C1_52 108.2(3) . . ?
C4_52 C5_52 C6_52 126.2(3) . . ?
C1_52 C5_52 C6_52 125.5(3) . . ?
C4_52 C5_52 Al2 72.52(19) . . ?
C1_52 C5_52 Al2 71.48(18) . . ?
C6_52 C5_52 Al2 125.5(3) . . ?
C5_52 C6_52 H6A_52 109.5 . . ?
C5_52 C6_52 H6B_52 109.5 . . ?
H6A_52 C6_52 H6B_52 109.5 . . ?
C5_52 C6_52 H6C_52 109.5 . . ?
H6A_52 C6_52 H6C_52 109.5 . . ?
H6B_52 C6_52 H6C_52 109.5 . . ?
C4_52 C7_52 H7A_52 109.5 . . ?
C4_52 C7_52 H7B_52 109.5 . . ?
H7A_52 C7_52 H7B_52 109.5 . . ?
C4_52 C7_52 H7C_52 109.5 . . ?
H7A_52 C7_52 H7C_52 109.5 . . ?
H7B_52 C7_52 H7C_52 109.5 . . ?
C3_52 C8_52 H8A_52 109.5 . . ?
C3_52 C8_52 H8B_52 109.5 . . ?
H8A_52 C8_52 H8B_52 109.5 . . ?
C3_52 C8_52 H8C_52 109.5 . . ?
H8A_52 C8_52 H8C_52 109.5 . . ?
H8B_52 C8_52 H8C_52 109.5 . . ?
C2_52 C9_52 H9A_52 109.5 . . ?
C2_52 C9_52 H9B_52 109.5 . . ?
H9A_52 C9_52 H9B_52 109.5 . . ?
C2_52 C9_52 H9C_52 109.5 . . ?
H9A_52 C9_52 H9C_52 109.5 . . ?
H9B_52 C9_52 H9C_52 109.5 . . ?
C1_52 C10_52 H10A_52 109.5 . . ?
C1_52 C10_52 H10B_52 109.5 . . ?
H10A_52 C10_52 H10B_52 109.5 . . ?
C1_52 C10_52 H10C_52 109.5 . . ?
H10A_52 C10_52 H10C_52 109.5 . . ?
H10B_52 C10_52 H10C_52 109.5 . . ?
C5_53 C1_53 C2_53 108.5(5) . . ?
C5_53 C1_53 C10_53 127.1(6) . . ?
C2_53 C1_53 C10_53 124.3(6) . . ?
C5_53 C1_53 Al1 70.0(4) . . ?
C2_53 C1_53 Al1 71.0(3) . . ?
C10_53 C1_53 Al1 128.2(4) . . ?
C1_53 C2_53 C3_53 109.2(5) . . ?
C1_53 C2_53 C9_53 126.1(6) . . ?
C3_53 C2_53 C9_53 124.6(6) . . ?
C1_53 C2_53 Al1 72.2(3) . . ?
C3_53 C2_53 Al1 70.2(3) . . ?
C9_53 C2_53 Al1 125.9(4) . . ?
C2_53 C3_53 C4_53 106.7(5) . . ?
C2_53 C3_53 C8_53 125.2(7) . . ?
C4_53 C3_53 C8_53 128.2(7) . . ?
C2_53 C3_53 Al1 72.5(3) . . ?
C4_53 C3_53 Al1 69.8(3) . . ?
C8_53 C3_53 Al1 123.2(4) . . ?
C5_53 C4_53 C3_53 108.3(5) . . ?
C5_53 C4_53 C7_53 124.0(7) . . ?
C3_53 C4_53 C7_53 127.7(7) . . ?
C5_53 C4_53 Al1 72.1(5) . . ?
C3_53 C4_53 Al1 71.8(3) . . ?
C7_53 C4_53 Al1 122.5(5) . . ?
C1_53 C5_53 C4_53 107.3(5) . . ?
C1_53 C5_53 C6_53 123.5(7) . . ?
C4_53 C5_53 C6_53 128.9(8) . . ?
C1_53 C5_53 Al1 72.9(4) . . ?
C4_53 C5_53 Al1 69.6(4) . . ?
C6_53 C5_53 Al1 127.4(6) . . ?
C5_53 C6_53 H6A_53 109.5 . . ?
C5_53 C6_53 H6B_53 109.5 . . ?
H6A_53 C6_53 H6B_53 109.5 . . ?
C5_53 C6_53 H6C_53 109.5 . . ?
H6A_53 C6_53 H6C_53 109.5 . . ?
H6B_53 C6_53 H6C_53 109.5 . . ?
C4_53 C7_53 H7A_53 109.5 . . ?
C4_53 C7_53 H7B_53 109.5 . . ?
H7A_53 C7_53 H7B_53 109.5 . . ?
C4_53 C7_53 H7C_53 109.5 . . ?
H7A_53 C7_53 H7C_53 109.5 . . ?
H7B_53 C7_53 H7C_53 109.5 . . ?
C3_53 C8_53 H8A_53 109.5 . . ?
C3_53 C8_53 H8B_53 109.5 . . ?
H8A_53 C8_53 H8B_53 109.5 . . ?
C3_53 C8_53 H8C_53 109.5 . . ?
H8A_53 C8_53 H8C_53 109.5 . . ?
H8B_53 C8_53 H8C_53 109.5 . . ?
C2_53 C9_53 H9A_53 109.5 . . ?
C2_53 C9_53 H9B_53 109.5 . . ?
H9A_53 C9_53 H9B_53 109.5 . . ?
C2_53 C9_53 H9C_53 109.5 . . ?
H9A_53 C9_53 H9C_53 109.5 . . ?
H9B_53 C9_53 H9C_53 109.5 . . ?
C1_53 C10_53 H10A_53 109.5 . . ?
C1_53 C10_53 H10B_53 109.5 . . ?
H10A_53 C10_53 H10B_53 109.5 . . ?
C1_53 C10_53 H10C_53 109.5 . . ?
H10A_53 C10_53 H10C_53 109.5 . . ?
H10B_53 C10_53 H10C_53 109.5 . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
